Entering Link 1 = C:\G09W\l1.exe PID= 2156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\2nd diels alder\EX O TS\TS1_IRC_minimise.chk -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- TS1_IRC_minimise ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.32787 0.60656 0. C -0.32819 -0.73739 -0.00093 C -0.44071 -1.35407 -1.36673 C -1.73534 -0.82689 -2.00466 C -1.73522 0.69939 -2.00335 C -0.44028 1.22521 -1.36492 O 2.8331 -0.06444 -1.40215 C 0.7187 -0.83833 -2.23208 C 0.71872 0.71029 -2.23132 C 2.07767 -1.20678 -1.68298 O 2.62694 -2.27388 -1.4651 C 2.07795 1.07819 -1.68253 O 2.62761 2.14509 -1.46467 H 0.62425 -1.24645 -3.2719 H 0.62376 1.11944 -3.27069 H -1.82195 -1.2165 -3.05035 H -2.61016 -1.21522 -1.42438 H -1.82212 1.09081 -3.04833 H -2.60978 1.08686 -1.4221 H -0.431 -2.47155 -1.32922 H -0.26018 -1.38147 0.88033 H -0.25955 1.24937 0.88215 H -0.43016 2.34262 -1.32583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.344 estimate D2E/DX2 ! ! R2 R(1,6) 1.5028 estimate D2E/DX2 ! ! R3 R(1,22) 1.0937 estimate D2E/DX2 ! ! R4 R(2,3) 1.5028 estimate D2E/DX2 ! ! R5 R(2,21) 1.0937 estimate D2E/DX2 ! ! R6 R(3,4) 1.5365 estimate D2E/DX2 ! ! R7 R(3,8) 1.5359 estimate D2E/DX2 ! ! R8 R(3,20) 1.1181 estimate D2E/DX2 ! ! R9 R(4,5) 1.5263 estimate D2E/DX2 ! ! R10 R(4,16) 1.1193 estimate D2E/DX2 ! ! R11 R(4,17) 1.1193 estimate D2E/DX2 ! ! R12 R(5,6) 1.5365 estimate D2E/DX2 ! ! R13 R(5,18) 1.1193 estimate D2E/DX2 ! ! R14 R(5,19) 1.1193 estimate D2E/DX2 ! ! R15 R(6,9) 1.5359 estimate D2E/DX2 ! ! R16 R(6,23) 1.1181 estimate D2E/DX2 ! ! R17 R(7,10) 1.398 estimate D2E/DX2 ! ! R18 R(7,12) 1.398 estimate D2E/DX2 ! ! R19 R(8,9) 1.5486 estimate D2E/DX2 ! ! R20 R(8,10) 1.5113 estimate D2E/DX2 ! ! R21 R(8,14) 1.121 estimate D2E/DX2 ! ! R22 R(9,12) 1.5113 estimate D2E/DX2 ! ! R23 R(9,15) 1.121 estimate D2E/DX2 ! ! R24 R(10,11) 1.2198 estimate D2E/DX2 ! ! R25 R(12,13) 1.2198 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.2692 estimate D2E/DX2 ! ! A2 A(2,1,22) 126.0395 estimate D2E/DX2 ! ! A3 A(6,1,22) 119.6907 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.2679 estimate D2E/DX2 ! ! A5 A(1,2,21) 126.0403 estimate D2E/DX2 ! ! A6 A(3,2,21) 119.6912 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.4352 estimate D2E/DX2 ! ! A8 A(2,3,8) 108.5266 estimate D2E/DX2 ! ! A9 A(2,3,20) 112.2705 estimate D2E/DX2 ! ! A10 A(4,3,8) 106.6721 estimate D2E/DX2 ! ! A11 A(4,3,20) 111.3543 estimate D2E/DX2 ! ! A12 A(8,3,20) 110.3602 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.0399 estimate D2E/DX2 ! ! A14 A(3,4,16) 109.4907 estimate D2E/DX2 ! ! A15 A(3,4,17) 108.9204 estimate D2E/DX2 ! ! A16 A(5,4,16) 110.42 estimate D2E/DX2 ! ! A17 A(5,4,17) 110.2764 estimate D2E/DX2 ! ! A18 A(16,4,17) 107.6445 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.0374 estimate D2E/DX2 ! ! A20 A(4,5,18) 110.4208 estimate D2E/DX2 ! ! A21 A(4,5,19) 110.2768 estimate D2E/DX2 ! ! A22 A(6,5,18) 109.4923 estimate D2E/DX2 ! ! A23 A(6,5,19) 108.9202 estimate D2E/DX2 ! ! A24 A(18,5,19) 107.6445 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.4304 estimate D2E/DX2 ! ! A26 A(1,6,9) 108.5348 estimate D2E/DX2 ! ! A27 A(1,6,23) 112.2701 estimate D2E/DX2 ! ! A28 A(5,6,9) 106.6687 estimate D2E/DX2 ! ! A29 A(5,6,23) 111.3551 estimate D2E/DX2 ! ! A30 A(9,6,23) 110.3597 estimate D2E/DX2 ! ! A31 A(10,7,12) 109.6137 estimate D2E/DX2 ! ! A32 A(3,8,9) 109.6039 estimate D2E/DX2 ! ! A33 A(3,8,10) 113.0918 estimate D2E/DX2 ! ! A34 A(3,8,14) 109.6793 estimate D2E/DX2 ! ! A35 A(9,8,10) 104.0991 estimate D2E/DX2 ! ! A36 A(9,8,14) 111.3778 estimate D2E/DX2 ! ! A37 A(10,8,14) 108.9058 estimate D2E/DX2 ! ! A38 A(6,9,8) 109.6039 estimate D2E/DX2 ! ! A39 A(6,9,12) 113.0927 estimate D2E/DX2 ! ! A40 A(6,9,15) 109.6771 estimate D2E/DX2 ! ! A41 A(8,9,12) 104.1005 estimate D2E/DX2 ! ! A42 A(8,9,15) 111.378 estimate D2E/DX2 ! ! A43 A(12,9,15) 108.9058 estimate D2E/DX2 ! ! A44 A(7,10,8) 111.0797 estimate D2E/DX2 ! ! A45 A(7,10,11) 115.8252 estimate D2E/DX2 ! ! A46 A(8,10,11) 133.085 estimate D2E/DX2 ! ! A47 A(7,12,9) 111.0799 estimate D2E/DX2 ! ! A48 A(7,12,13) 115.8268 estimate D2E/DX2 ! ! A49 A(9,12,13) 133.0831 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0082 estimate D2E/DX2 ! ! D2 D(6,1,2,21) -179.7077 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 179.7161 estimate D2E/DX2 ! ! D4 D(22,1,2,21) 0.0002 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 57.6172 estimate D2E/DX2 ! ! D6 D(2,1,6,9) -57.366 estimate D2E/DX2 ! ! D7 D(2,1,6,23) -179.6302 estimate D2E/DX2 ! ! D8 D(22,1,6,5) -122.1109 estimate D2E/DX2 ! ! D9 D(22,1,6,9) 122.9059 estimate D2E/DX2 ! ! D10 D(22,1,6,23) 0.6416 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -57.622 estimate D2E/DX2 ! ! D12 D(1,2,3,8) 57.3636 estimate D2E/DX2 ! ! D13 D(1,2,3,20) 179.6229 estimate D2E/DX2 ! ! D14 D(21,2,3,4) 122.1135 estimate D2E/DX2 ! ! D15 D(21,2,3,8) -122.9009 estimate D2E/DX2 ! ! D16 D(21,2,3,20) -0.6416 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 55.0213 estimate D2E/DX2 ! ! D18 D(2,3,4,16) 176.5592 estimate D2E/DX2 ! ! D19 D(2,3,4,17) -65.975 estimate D2E/DX2 ! ! D20 D(8,3,4,5) -61.1921 estimate D2E/DX2 ! ! D21 D(8,3,4,16) 60.3458 estimate D2E/DX2 ! ! D22 D(8,3,4,17) 177.8117 estimate D2E/DX2 ! ! D23 D(20,3,4,5) 178.3403 estimate D2E/DX2 ! ! D24 D(20,3,4,16) -60.1218 estimate D2E/DX2 ! ! D25 D(20,3,4,17) 57.344 estimate D2E/DX2 ! ! D26 D(2,3,8,9) -54.6005 estimate D2E/DX2 ! ! D27 D(2,3,8,10) 61.0555 estimate D2E/DX2 ! ! D28 D(2,3,8,14) -177.1703 estimate D2E/DX2 ! ! D29 D(4,3,8,9) 60.8818 estimate D2E/DX2 ! ! D30 D(4,3,8,10) 176.5377 estimate D2E/DX2 ! ! D31 D(4,3,8,14) -61.6881 estimate D2E/DX2 ! ! D32 D(20,3,8,9) -178.0149 estimate D2E/DX2 ! ! D33 D(20,3,8,10) -62.3589 estimate D2E/DX2 ! ! D34 D(20,3,8,14) 59.4153 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0186 estimate D2E/DX2 ! ! D36 D(3,4,5,18) 121.0014 estimate D2E/DX2 ! ! D37 D(3,4,5,19) -120.1594 estimate D2E/DX2 ! ! D38 D(16,4,5,6) -120.9635 estimate D2E/DX2 ! ! D39 D(16,4,5,18) 0.0194 estimate D2E/DX2 ! ! D40 D(16,4,5,19) 118.8586 estimate D2E/DX2 ! ! D41 D(17,4,5,6) 120.198 estimate D2E/DX2 ! ! D42 D(17,4,5,18) -118.8191 estimate D2E/DX2 ! ! D43 D(17,4,5,19) 0.0201 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -55.0465 estimate D2E/DX2 ! ! D45 D(4,5,6,9) 61.1724 estimate D2E/DX2 ! ! D46 D(4,5,6,23) -178.3622 estimate D2E/DX2 ! ! D47 D(18,5,6,1) -176.5847 estimate D2E/DX2 ! ! D48 D(18,5,6,9) -60.3658 estimate D2E/DX2 ! ! D49 D(18,5,6,23) 60.0995 estimate D2E/DX2 ! ! D50 D(19,5,6,1) 65.9486 estimate D2E/DX2 ! ! D51 D(19,5,6,9) -177.8325 estimate D2E/DX2 ! ! D52 D(19,5,6,23) -57.3671 estimate D2E/DX2 ! ! D53 D(1,6,9,8) 54.5625 estimate D2E/DX2 ! ! D54 D(1,6,9,12) -61.0958 estimate D2E/DX2 ! ! D55 D(1,6,9,15) 177.1311 estimate D2E/DX2 ! ! D56 D(5,6,9,8) -60.9164 estimate D2E/DX2 ! ! D57 D(5,6,9,12) -176.5747 estimate D2E/DX2 ! ! D58 D(5,6,9,15) 61.6522 estimate D2E/DX2 ! ! D59 D(23,6,9,8) 177.9816 estimate D2E/DX2 ! ! D60 D(23,6,9,12) 62.3233 estimate D2E/DX2 ! ! D61 D(23,6,9,15) -59.4498 estimate D2E/DX2 ! ! D62 D(12,7,10,8) 1.6868 estimate D2E/DX2 ! ! D63 D(12,7,10,11) -179.3159 estimate D2E/DX2 ! ! D64 D(10,7,12,9) -1.667 estimate D2E/DX2 ! ! D65 D(10,7,12,13) 179.3402 estimate D2E/DX2 ! ! D66 D(3,8,9,6) 0.0262 estimate D2E/DX2 ! ! D67 D(3,8,9,12) 121.2749 estimate D2E/DX2 ! ! D68 D(3,8,9,15) -121.5255 estimate D2E/DX2 ! ! D69 D(10,8,9,6) -121.2205 estimate D2E/DX2 ! ! D70 D(10,8,9,12) 0.0281 estimate D2E/DX2 ! ! D71 D(10,8,9,15) 117.2278 estimate D2E/DX2 ! ! D72 D(14,8,9,6) 121.5806 estimate D2E/DX2 ! ! D73 D(14,8,9,12) -117.1707 estimate D2E/DX2 ! ! D74 D(14,8,9,15) 0.0289 estimate D2E/DX2 ! ! D75 D(3,8,10,7) -119.9127 estimate D2E/DX2 ! ! D76 D(3,8,10,11) 61.3232 estimate D2E/DX2 ! ! D77 D(9,8,10,7) -1.0209 estimate D2E/DX2 ! ! D78 D(9,8,10,11) -179.785 estimate D2E/DX2 ! ! D79 D(14,8,10,7) 117.8797 estimate D2E/DX2 ! ! D80 D(14,8,10,11) -60.8844 estimate D2E/DX2 ! ! D81 D(6,9,12,7) 119.8651 estimate D2E/DX2 ! ! D82 D(6,9,12,13) -61.3762 estimate D2E/DX2 ! ! D83 D(8,9,12,7) 0.9719 estimate D2E/DX2 ! ! D84 D(8,9,12,13) 179.7306 estimate D2E/DX2 ! ! D85 D(15,9,12,7) -117.9296 estimate D2E/DX2 ! ! D86 D(15,9,12,13) 60.8291 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327869 0.606557 0.000000 2 6 0 -0.328192 -0.737393 -0.000927 3 6 0 -0.440709 -1.354073 -1.366725 4 6 0 -1.735339 -0.826895 -2.004665 5 6 0 -1.735222 0.699386 -2.003354 6 6 0 -0.440283 1.225208 -1.364919 7 8 0 2.833101 -0.064436 -1.402153 8 6 0 0.718699 -0.838334 -2.232084 9 6 0 0.718720 0.710292 -2.231320 10 6 0 2.077671 -1.206777 -1.682981 11 8 0 2.626937 -2.273876 -1.465099 12 6 0 2.077950 1.078191 -1.682528 13 8 0 2.627613 2.145091 -1.464670 14 1 0 0.624251 -1.246452 -3.271903 15 1 0 0.623757 1.119443 -3.270689 16 1 0 -1.821945 -1.216500 -3.050348 17 1 0 -2.610163 -1.215221 -1.424381 18 1 0 -1.822122 1.090813 -3.048330 19 1 0 -2.609782 1.086856 -1.422098 20 1 0 -0.430995 -2.471546 -1.329224 21 1 0 -0.260183 -1.381472 0.880329 22 1 0 -0.259547 1.249375 0.882154 23 1 0 -0.430156 2.342624 -1.325832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343950 0.000000 3 C 2.392643 1.502784 0.000000 4 C 2.838034 2.450110 1.536538 0.000000 5 C 2.450038 2.837918 2.509532 1.526281 0.000000 6 C 1.502787 2.392664 2.579282 2.509496 1.536540 7 O 3.522498 3.522793 3.518842 4.670653 4.670593 8 C 2.857484 2.466624 1.535924 2.464580 2.904932 9 C 2.466759 2.857703 2.520595 2.904603 2.464532 10 C 3.450685 2.972844 2.542430 3.845365 4.274839 11 O 4.378846 3.638319 3.204086 4.627563 5.306453 12 C 2.973433 3.451615 3.515577 4.274844 3.845348 13 O 3.639673 4.380415 4.654927 5.306566 4.627588 14 H 3.878857 3.444644 2.185275 2.711012 3.310984 15 H 3.444713 3.878838 3.297945 3.310042 2.710603 16 H 3.854922 3.429258 2.182046 1.119262 2.185026 17 H 3.249092 2.731654 2.174657 1.119305 2.183220 18 H 3.429229 3.854975 3.273158 2.185034 1.119260 19 H 2.731332 3.248579 3.265896 2.183226 1.119306 20 H 3.354429 2.186831 1.118144 2.205087 3.494320 21 H 2.175275 1.093653 2.254461 3.287374 3.849849 22 H 1.093653 2.175267 3.445028 3.850010 3.287287 23 H 2.186829 3.354441 3.696938 3.494305 2.205099 6 7 8 9 10 6 C 0.000000 7 O 3.518467 0.000000 8 C 2.520600 2.399666 0.000000 9 C 1.535929 2.399652 1.548626 0.000000 10 C 3.515083 1.398028 1.511313 2.413002 0.000000 11 O 4.654188 2.219930 2.508071 3.624037 1.219781 12 C 2.542438 1.398019 2.413015 1.511301 2.284968 13 O 3.204391 2.219942 3.624045 2.508042 3.403692 14 H 3.298323 3.126043 1.121028 2.218239 2.153759 15 H 2.185252 3.126371 2.218243 1.121031 3.169540 16 H 3.272859 5.070823 2.695819 3.292159 4.132407 17 H 3.266130 5.563624 3.446121 3.929403 4.694968 18 H 2.182066 5.071054 3.292968 2.695955 4.727735 19 H 2.174657 5.563348 3.929532 3.446094 5.225038 20 H 3.696939 4.056331 2.191880 3.501387 2.831641 21 H 3.445048 4.063584 3.307617 3.875060 3.473707 22 H 2.254458 4.063081 3.874787 3.307769 4.251492 23 H 1.118145 4.055688 3.501379 2.191879 4.360619 11 12 13 14 15 11 O 0.000000 12 C 3.403676 0.000000 13 O 4.418967 1.219782 0.000000 14 H 2.886329 3.169120 4.333834 0.000000 15 H 4.334455 2.153749 2.886018 2.365895 0.000000 16 H 4.839795 4.727126 5.797693 2.456391 3.389194 17 H 5.343185 5.225398 6.223152 3.725017 4.395195 18 H 5.798438 4.132328 4.839382 3.390801 2.456132 19 H 6.222507 4.694968 5.343405 4.396029 3.724798 20 H 3.067326 4.361222 5.539564 2.527529 4.216277 21 H 3.825295 4.252652 5.125918 4.247528 4.926142 22 H 5.123932 3.474304 3.826955 4.926098 4.247730 23 H 5.538708 2.831364 3.067287 4.216685 2.527720 16 17 18 19 20 16 H 0.000000 17 H 1.806947 0.000000 18 H 2.307315 2.928483 0.000000 19 H 2.928709 2.302078 1.806946 0.000000 20 H 2.544042 2.517177 4.192966 4.173483 0.000000 21 H 4.232794 3.295714 4.897572 4.112715 2.469730 22 H 4.897570 4.113359 4.232668 3.295389 4.331840 23 H 4.192660 4.173775 2.543933 2.517337 4.814171 21 22 23 21 H 0.000000 22 H 2.630847 0.000000 23 H 4.331851 2.469717 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981887 -0.671237 1.456836 2 6 0 0.982342 0.672713 1.456089 3 6 0 1.072421 1.289572 0.088708 4 6 0 2.356312 0.762343 -0.570537 5 6 0 2.356049 -0.763938 -0.569434 6 6 0 1.071741 -1.289710 0.090166 7 8 0 -2.201670 0.000293 0.107019 8 6 0 -0.101137 0.774078 -0.757513 9 6 0 -0.101315 -0.774547 -0.756961 10 6 0 -1.450841 1.142592 -0.186054 11 8 0 -1.996328 2.209719 0.040990 12 6 0 -1.451365 -1.142376 -0.185911 13 8 0 -1.997483 -2.209247 0.040823 14 1 0 -0.023780 1.182331 -1.798690 15 1 0 -0.023526 -1.183564 -1.797809 16 1 0 2.425730 1.152085 -1.617451 17 1 0 3.240616 1.150493 -0.004684 18 1 0 2.425685 -1.155229 -1.615754 19 1 0 3.240019 -1.151584 -0.002712 20 1 0 1.063449 2.407041 0.126518 21 1 0 0.928926 1.316677 2.338434 22 1 0 0.928030 -1.314170 2.339907 23 1 0 1.062136 -2.407130 0.129260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3076357 0.8832769 0.6601158 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2619962682 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160160167156 A.U. after 15 cycles Convg = 0.3379D-08 -V/T = 0.9966 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59107 -1.48381 -1.45155 -1.37195 -1.21474 Alpha occ. eigenvalues -- -1.21131 -1.18020 -0.97671 -0.89893 -0.86090 Alpha occ. eigenvalues -- -0.84849 -0.79921 -0.69274 -0.68448 -0.66524 Alpha occ. eigenvalues -- -0.64930 -0.62802 -0.60258 -0.58598 -0.56481 Alpha occ. eigenvalues -- -0.55546 -0.54856 -0.53321 -0.51258 -0.51237 Alpha occ. eigenvalues -- -0.51030 -0.48060 -0.46132 -0.45791 -0.44354 Alpha occ. eigenvalues -- -0.42680 -0.42455 -0.42097 -0.38709 Alpha virt. eigenvalues -- 0.01082 0.01955 0.03644 0.05678 0.07836 Alpha virt. eigenvalues -- 0.09023 0.09334 0.09993 0.11513 0.11969 Alpha virt. eigenvalues -- 0.12373 0.12462 0.12558 0.12971 0.13519 Alpha virt. eigenvalues -- 0.13816 0.14450 0.14630 0.15563 0.15694 Alpha virt. eigenvalues -- 0.16062 0.16391 0.16522 0.18182 0.18998 Alpha virt. eigenvalues -- 0.19508 0.22195 0.22602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167453 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167445 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067617 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155861 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.155863 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067622 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.245365 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.137534 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137544 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.693018 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.255021 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.693019 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.255028 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859579 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859575 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.913094 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.902580 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913088 19 H 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.902579 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.876598 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.848957 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.848963 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876597 Mulliken atomic charges: 1 1 C -0.167453 2 C -0.167445 3 C -0.067617 4 C -0.155861 5 C -0.155863 6 C -0.067622 7 O -0.245365 8 C -0.137534 9 C -0.137544 10 C 0.306982 11 O -0.255021 12 C 0.306981 13 O -0.255028 14 H 0.140421 15 H 0.140425 16 H 0.086906 17 H 0.097420 18 H 0.086912 19 H 0.097421 20 H 0.123402 21 H 0.151043 22 H 0.151037 23 H 0.123403 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016417 2 C -0.016402 3 C 0.055785 4 C 0.028465 5 C 0.028470 6 C 0.055781 7 O -0.245365 8 C 0.002887 9 C 0.002881 10 C 0.306982 11 O -0.255021 12 C 0.306981 13 O -0.255028 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2844 Y= -0.0011 Z= -1.7729 Tot= 5.5738 N-N= 4.732619962682D+02 E-N=-8.482061224407D+02 KE=-4.736364493587D+01 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 -0.000191705 0.000001778 0.000074373 2 6 -0.000190427 0.000002620 0.000075915 3 6 -0.000035648 -0.000000608 0.000066439 4 6 0.000014922 -0.000001976 -0.000058677 5 6 0.000014888 -0.000000180 -0.000062033 6 6 -0.000036991 0.000001471 0.000063319 7 8 0.000122193 -0.000000803 -0.000158960 8 6 0.000000338 -0.000000295 0.000121638 9 6 0.000000823 0.000000334 0.000121358 10 6 0.000047014 -0.000003293 -0.000001903 11 8 0.000129213 0.000004285 -0.000129338 12 6 0.000046629 0.000002474 0.000000484 13 8 0.000127922 -0.000005884 -0.000121132 14 1 -0.000001633 0.000001886 0.000009167 15 1 -0.000001364 -0.000001910 0.000009114 16 1 0.000009649 -0.000000316 -0.000005636 17 1 -0.000003368 -0.000000113 -0.000011914 18 1 0.000009828 -0.000000262 -0.000006084 19 1 -0.000003484 0.000000156 -0.000012496 20 1 -0.000003068 0.000000051 0.000006126 21 1 -0.000026100 0.000000433 0.000007432 22 1 -0.000026317 0.000000130 0.000007175 23 1 -0.000003314 0.000000021 0.000005633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191705 RMS 0.000059478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000312479 RMS 0.000092633 Search for a local minimum. Step number 1 out of a maximum of 138 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 --- 0.00416 0.00619 0.00773 0.00820 0.01220 Eigenvalues --- 0.01301 0.01718 0.01961 0.02006 0.02809 Eigenvalues --- 0.03098 0.03743 0.04233 0.04518 0.04583 Eigenvalues --- 0.04842 0.05031 0.05041 0.05104 0.05536 Eigenvalues --- 0.05665 0.06395 0.07516 0.07873 0.07873 Eigenvalues --- 0.08121 0.08149 0.08780 0.09423 0.10554 Eigenvalues --- 0.12270 0.15999 0.16000 0.16322 0.18666 Eigenvalues --- 0.21387 0.24658 0.24751 0.24995 0.24996 Eigenvalues --- 0.26661 0.26959 0.28595 0.28939 0.29046 Eigenvalues --- 0.29831 0.31025 0.31339 0.31460 0.31460 Eigenvalues --- 0.31634 0.31634 0.31639 0.31639 0.31753 Eigenvalues --- 0.31753 0.34394 0.34394 0.42342 0.44630 Eigenvalues --- 0.50375 0.95480 0.95480 RFO step: Lambda=-2.52644761D-05 EMin= 4.16083389D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00512645 RMS(Int)= 0.00002169 Iteration 2 RMS(Cart)= 0.00002204 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53970 0.00007 0.00000 -0.00007 -0.00007 2.53963 R2 2.83986 0.00009 0.00000 0.00012 0.00012 2.83997 R3 2.06670 0.00000 0.00000 0.00001 0.00001 2.06672 R4 2.83985 0.00009 0.00000 0.00015 0.00015 2.84000 R5 2.06670 0.00000 0.00000 0.00001 0.00001 2.06672 R6 2.90364 -0.00002 0.00000 0.00016 0.00016 2.90380 R7 2.90248 0.00023 0.00000 0.00069 0.00069 2.90317 R8 2.11299 0.00000 0.00000 0.00000 0.00000 2.11299 R9 2.88425 -0.00010 0.00000 0.00036 0.00035 2.88461 R10 2.11510 0.00000 0.00000 0.00001 0.00001 2.11511 R11 2.11518 0.00000 0.00000 -0.00001 -0.00001 2.11517 R12 2.90364 -0.00002 0.00000 0.00019 0.00019 2.90383 R13 2.11509 0.00000 0.00000 0.00002 0.00002 2.11511 R14 2.11518 0.00000 0.00000 -0.00001 -0.00001 2.11517 R15 2.90249 0.00023 0.00000 0.00068 0.00068 2.90316 R16 2.11299 0.00000 0.00000 0.00000 0.00000 2.11299 R17 2.64189 -0.00007 0.00000 0.00010 0.00010 2.64199 R18 2.64187 -0.00007 0.00000 0.00011 0.00010 2.64198 R19 2.92648 0.00013 0.00000 -0.00038 -0.00038 2.92610 R20 2.85597 0.00016 0.00000 0.00040 0.00040 2.85637 R21 2.11844 -0.00001 0.00000 -0.00003 -0.00003 2.11841 R22 2.85594 0.00017 0.00000 0.00042 0.00042 2.85636 R23 2.11844 -0.00001 0.00000 -0.00003 -0.00003 2.11841 R24 2.30505 0.00003 0.00000 0.00003 0.00003 2.30508 R25 2.30505 0.00003 0.00000 0.00003 0.00003 2.30509 A1 1.99437 -0.00002 0.00000 0.00004 0.00004 1.99441 A2 2.19980 0.00001 0.00000 -0.00004 -0.00004 2.19977 A3 2.08900 0.00001 0.00000 0.00000 0.00000 2.08900 A4 1.99435 -0.00002 0.00000 0.00006 0.00006 1.99441 A5 2.19982 0.00001 0.00000 -0.00006 -0.00005 2.19976 A6 2.08901 0.00001 0.00000 -0.00001 -0.00001 2.08900 A7 1.87510 -0.00006 0.00000 -0.00069 -0.00069 1.87441 A8 1.89415 0.00022 0.00000 0.00240 0.00240 1.89654 A9 1.95949 -0.00001 0.00000 0.00006 0.00006 1.95955 A10 1.86178 -0.00014 0.00000 -0.00190 -0.00190 1.85988 A11 1.94350 0.00000 0.00000 -0.00004 -0.00004 1.94346 A12 1.92615 -0.00002 0.00000 0.00012 0.00011 1.92626 A13 1.92056 0.00003 0.00000 -0.00005 -0.00005 1.92051 A14 1.91097 -0.00002 0.00000 -0.00015 -0.00015 1.91082 A15 1.90102 0.00000 0.00000 0.00018 0.00018 1.90120 A16 1.92719 0.00001 0.00000 -0.00008 -0.00008 1.92711 A17 1.92469 -0.00003 0.00000 0.00010 0.00010 1.92478 A18 1.87875 0.00000 0.00000 0.00000 0.00000 1.87875 A19 1.92051 0.00003 0.00000 -0.00002 -0.00002 1.92050 A20 1.92721 0.00001 0.00000 -0.00007 -0.00007 1.92714 A21 1.92469 -0.00003 0.00000 0.00007 0.00007 1.92476 A22 1.91100 -0.00002 0.00000 -0.00012 -0.00012 1.91088 A23 1.90102 0.00000 0.00000 0.00015 0.00015 1.90116 A24 1.87875 0.00000 0.00000 0.00000 0.00000 1.87875 A25 1.87501 -0.00006 0.00000 -0.00067 -0.00066 1.87435 A26 1.89429 0.00022 0.00000 0.00230 0.00230 1.89659 A27 1.95948 -0.00001 0.00000 0.00005 0.00005 1.95954 A28 1.86172 -0.00014 0.00000 -0.00182 -0.00182 1.85990 A29 1.94351 0.00001 0.00000 -0.00003 -0.00003 1.94348 A30 1.92614 -0.00002 0.00000 0.00011 0.00011 1.92625 A31 1.91312 -0.00003 0.00000 0.00007 0.00008 1.91320 A32 1.91295 -0.00004 0.00000 0.00004 0.00004 1.91299 A33 1.97382 0.00031 0.00000 0.00417 0.00416 1.97799 A34 1.91427 -0.00011 0.00000 -0.00142 -0.00142 1.91284 A35 1.81687 -0.00006 0.00000 0.00010 0.00010 1.81697 A36 1.94391 0.00006 0.00000 -0.00131 -0.00131 1.94260 A37 1.90077 -0.00015 0.00000 -0.00152 -0.00152 1.89925 A38 1.91295 -0.00004 0.00000 0.00004 0.00004 1.91299 A39 1.97384 0.00031 0.00000 0.00415 0.00414 1.97798 A40 1.91423 -0.00011 0.00000 -0.00145 -0.00145 1.91278 A41 1.81690 -0.00007 0.00000 0.00007 0.00007 1.81697 A42 1.94391 0.00006 0.00000 -0.00128 -0.00128 1.94263 A43 1.90076 -0.00015 0.00000 -0.00146 -0.00146 1.89930 A44 1.93871 0.00008 0.00000 -0.00024 -0.00027 1.93844 A45 2.02153 -0.00011 0.00000 -0.00031 -0.00035 2.02118 A46 2.32277 0.00003 0.00000 0.00029 0.00025 2.32302 A47 1.93871 0.00008 0.00000 -0.00023 -0.00026 1.93845 A48 2.02156 -0.00012 0.00000 -0.00033 -0.00037 2.02119 A49 2.32274 0.00004 0.00000 0.00029 0.00026 2.32299 D1 0.00014 0.00000 0.00000 -0.00016 -0.00016 -0.00002 D2 -3.13649 -0.00001 0.00000 0.00054 0.00054 -3.13595 D3 3.13664 0.00001 0.00000 -0.00066 -0.00066 3.13598 D4 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D5 1.00561 0.00002 0.00000 0.00058 0.00058 1.00619 D6 -1.00123 0.00010 0.00000 0.00190 0.00189 -0.99933 D7 -3.13514 -0.00002 0.00000 0.00012 0.00012 -3.13502 D8 -2.13124 0.00001 0.00000 0.00104 0.00105 -2.13019 D9 2.14511 0.00009 0.00000 0.00236 0.00236 2.14747 D10 0.01120 -0.00003 0.00000 0.00058 0.00058 0.01178 D11 -1.00569 -0.00002 0.00000 -0.00043 -0.00043 -1.00612 D12 1.00118 -0.00010 0.00000 -0.00180 -0.00180 0.99938 D13 3.13501 0.00002 0.00000 0.00005 0.00005 3.13507 D14 2.13128 -0.00001 0.00000 -0.00108 -0.00108 2.13020 D15 -2.14503 -0.00009 0.00000 -0.00245 -0.00245 -2.14748 D16 -0.01120 0.00003 0.00000 -0.00060 -0.00060 -0.01179 D17 0.96030 0.00004 0.00000 0.00053 0.00053 0.96083 D18 3.08154 0.00006 0.00000 0.00030 0.00030 3.08184 D19 -1.15148 0.00006 0.00000 0.00032 0.00032 -1.15116 D20 -1.06800 -0.00012 0.00000 -0.00096 -0.00096 -1.06897 D21 1.05323 -0.00010 0.00000 -0.00119 -0.00119 1.05205 D22 3.10340 -0.00010 0.00000 -0.00117 -0.00117 3.10223 D23 3.11263 0.00000 0.00000 0.00012 0.00012 3.11274 D24 -1.04932 0.00001 0.00000 -0.00011 -0.00011 -1.04943 D25 1.00084 0.00001 0.00000 -0.00009 -0.00009 1.00075 D26 -0.95296 0.00010 0.00000 0.00196 0.00196 -0.95100 D27 1.06562 0.00018 0.00000 0.00461 0.00461 1.07023 D28 -3.09221 0.00012 0.00000 0.00449 0.00449 -3.08772 D29 1.06259 0.00007 0.00000 0.00136 0.00135 1.06394 D30 3.08116 0.00015 0.00000 0.00401 0.00401 3.08518 D31 -1.07666 0.00009 0.00000 0.00388 0.00388 -1.07278 D32 -3.10695 -0.00002 0.00000 0.00021 0.00021 -3.10674 D33 -1.08837 0.00006 0.00000 0.00286 0.00286 -1.08551 D34 1.03699 0.00000 0.00000 0.00274 0.00273 1.03973 D35 0.00032 0.00000 0.00000 -0.00020 -0.00020 0.00013 D36 2.11187 0.00000 0.00000 -0.00041 -0.00041 2.11146 D37 -2.09718 0.00000 0.00000 -0.00041 -0.00041 -2.09759 D38 -2.11121 0.00000 0.00000 0.00007 0.00007 -2.11114 D39 0.00034 0.00000 0.00000 -0.00014 -0.00014 0.00020 D40 2.07447 -0.00001 0.00000 -0.00014 -0.00014 2.07433 D41 2.09785 0.00000 0.00000 0.00006 0.00006 2.09791 D42 -2.07378 0.00001 0.00000 -0.00015 -0.00015 -2.07394 D43 0.00035 0.00000 0.00000 -0.00016 -0.00016 0.00019 D44 -0.96074 -0.00004 0.00000 -0.00029 -0.00029 -0.96103 D45 1.06766 0.00012 0.00000 0.00114 0.00114 1.06880 D46 -3.11301 0.00001 0.00000 0.00011 0.00011 -3.11290 D47 -3.08198 -0.00006 0.00000 -0.00011 -0.00011 -3.08210 D48 -1.05358 0.00010 0.00000 0.00132 0.00132 -1.05227 D49 1.04893 -0.00001 0.00000 0.00029 0.00029 1.04922 D50 1.15102 -0.00006 0.00000 -0.00012 -0.00012 1.15090 D51 -3.10376 0.00010 0.00000 0.00131 0.00131 -3.10246 D52 -1.00124 -0.00001 0.00000 0.00028 0.00028 -1.00097 D53 0.95229 -0.00010 0.00000 -0.00140 -0.00140 0.95090 D54 -1.06632 -0.00017 0.00000 -0.00400 -0.00400 -1.07032 D55 3.09152 -0.00012 0.00000 -0.00391 -0.00391 3.08761 D56 -1.06319 -0.00007 0.00000 -0.00082 -0.00081 -1.06401 D57 -3.08181 -0.00014 0.00000 -0.00342 -0.00342 -3.08523 D58 1.07603 -0.00009 0.00000 -0.00333 -0.00332 1.07271 D59 3.10636 0.00002 0.00000 0.00028 0.00028 3.10664 D60 1.08775 -0.00005 0.00000 -0.00232 -0.00233 1.08542 D61 -1.03759 0.00000 0.00000 -0.00223 -0.00223 -1.03983 D62 0.02944 0.00005 0.00000 0.00724 0.00724 0.03668 D63 -3.12965 -0.00006 0.00000 -0.00594 -0.00593 -3.13559 D64 -0.02909 -0.00005 0.00000 -0.00754 -0.00754 -0.03663 D65 3.13008 0.00006 0.00000 0.00574 0.00574 3.13581 D66 0.00046 0.00000 0.00000 -0.00039 -0.00039 0.00007 D67 2.11665 0.00031 0.00000 0.00456 0.00455 2.12120 D68 -2.12102 0.00012 0.00000 0.00225 0.00225 -2.11877 D69 -2.11570 -0.00031 0.00000 -0.00537 -0.00537 -2.12107 D70 0.00049 0.00000 0.00000 -0.00043 -0.00043 0.00006 D71 2.04601 -0.00019 0.00000 -0.00273 -0.00273 2.04328 D72 2.12198 -0.00012 0.00000 -0.00301 -0.00301 2.11897 D73 -2.04501 0.00018 0.00000 0.00193 0.00193 -2.04309 D74 0.00051 0.00000 0.00000 -0.00037 -0.00037 0.00013 D75 -2.09287 -0.00010 0.00000 -0.00630 -0.00631 -2.09918 D76 1.07029 0.00004 0.00000 0.00995 0.00994 1.08023 D77 -0.01782 -0.00003 0.00000 -0.00402 -0.00401 -0.02183 D78 -3.13784 0.00011 0.00000 0.01223 0.01223 -3.12561 D79 2.05739 -0.00007 0.00000 -0.00620 -0.00620 2.05119 D80 -1.06263 0.00008 0.00000 0.01005 0.01005 -1.05258 D81 2.09204 0.00011 0.00000 0.00702 0.00703 2.09907 D82 -1.07122 -0.00004 0.00000 -0.00936 -0.00935 -1.08057 D83 0.01696 0.00003 0.00000 0.00476 0.00476 0.02173 D84 3.13689 -0.00011 0.00000 -0.01162 -0.01162 3.12527 D85 -2.05826 0.00007 0.00000 0.00691 0.00691 -2.05135 D86 1.06167 -0.00007 0.00000 -0.00947 -0.00947 1.05219 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.026567 0.001800 NO RMS Displacement 0.005122 0.001200 NO Predicted change in Energy=-1.266252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334053 0.606731 0.003985 2 6 0 -0.334191 -0.737184 0.003159 3 6 0 -0.441292 -1.354099 -1.363057 4 6 0 -1.734083 -0.827077 -2.005044 5 6 0 -1.733971 0.699391 -2.004010 6 6 0 -0.441001 1.225339 -1.361461 7 8 0 2.838943 -0.064644 -1.411781 8 6 0 0.718996 -0.838188 -2.227786 9 6 0 0.719132 0.710237 -2.226876 10 6 0 2.080455 -1.206981 -1.684521 11 8 0 2.634799 -2.273957 -1.479157 12 6 0 2.080688 1.078141 -1.683262 13 8 0 2.635322 2.144786 -1.476963 14 1 0 0.622436 -1.244830 -3.267973 15 1 0 0.622508 1.118150 -3.266562 16 1 0 -1.817253 -1.216791 -3.050974 17 1 0 -2.610767 -1.215399 -1.427583 18 1 0 -1.817291 1.090558 -3.049384 19 1 0 -2.610493 1.087037 -1.425848 20 1 0 -0.431630 -2.471568 -1.325429 21 1 0 -0.270152 -1.381143 0.884808 22 1 0 -0.269845 1.249594 0.886422 23 1 0 -0.431064 2.342758 -1.322449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343914 0.000000 3 C 2.392730 1.502864 0.000000 4 C 2.837620 2.449624 1.536622 0.000000 5 C 2.449572 2.837579 2.509713 1.526468 0.000000 6 C 1.502850 2.392716 2.579438 2.509715 1.536640 7 O 3.538791 3.538806 3.524913 4.673953 4.673974 8 C 2.859633 2.469113 1.536290 2.463196 2.903665 9 C 2.469140 2.859645 2.520764 2.903585 2.463230 10 C 3.459834 2.983200 2.546407 3.846786 4.276233 11 O 4.394559 3.657025 3.212779 4.632186 5.310595 12 C 2.983287 3.459922 3.518338 4.276199 3.846811 13 O 3.657322 4.394828 4.660549 5.310606 4.632242 14 H 3.879286 3.445743 2.184529 2.706047 3.306093 15 H 3.445727 3.879253 3.296515 3.305882 2.705992 16 H 3.854594 3.428881 2.182014 1.119270 2.185137 17 H 3.248534 2.731027 2.174862 1.119299 2.183451 18 H 3.428870 3.854639 3.273136 2.185153 1.119268 19 H 2.730806 3.248291 3.266270 2.183436 1.119300 20 H 3.354517 2.186945 1.118145 2.205133 3.494502 21 H 2.175218 1.093659 2.254532 3.286538 3.849241 22 H 1.093660 2.175220 3.445107 3.849303 3.286486 23 H 2.186923 3.354499 3.697094 3.494517 2.205164 6 7 8 9 10 6 C 0.000000 7 O 3.524858 0.000000 8 C 2.520765 2.399669 0.000000 9 C 1.536289 2.399670 1.548425 0.000000 10 C 3.518279 1.398080 1.511527 2.413104 0.000000 11 O 4.660414 2.219747 2.508421 3.624123 1.219798 12 C 2.546397 1.398074 2.413095 1.511523 2.285123 13 O 3.212863 2.219750 3.624110 2.508403 3.403719 14 H 3.296577 3.122690 1.121013 2.217097 2.152805 15 H 2.184479 3.122787 2.217121 1.121015 3.167759 16 H 3.272999 5.068980 2.693239 3.290262 4.130304 17 H 3.266413 5.569904 3.445277 3.928762 4.698260 18 H 2.182068 5.069196 3.290568 2.693438 4.725882 19 H 2.174849 5.569823 3.928752 3.445291 5.228233 20 H 3.697094 4.061698 2.192286 3.501534 2.835260 21 H 3.445092 4.083377 3.310809 3.877516 3.486708 22 H 2.254520 4.083323 3.877490 3.310832 4.262443 23 H 1.118145 4.061590 3.501528 2.192275 4.363425 11 12 13 14 15 11 O 0.000000 12 C 3.403712 0.000000 13 O 4.418743 1.219799 0.000000 14 H 2.882458 3.167649 4.330002 0.000000 15 H 4.330186 2.152841 2.882372 2.362980 0.000000 16 H 4.838281 4.725599 5.796821 2.449481 3.383912 17 H 5.351557 5.228331 6.230147 3.720418 4.391054 18 H 5.797126 4.130457 4.838354 3.384389 2.449601 19 H 6.229944 4.698246 5.351637 4.391225 3.720416 20 H 3.076632 4.363510 5.544356 2.527731 4.214888 21 H 3.850219 4.262571 5.143142 4.249810 4.927187 22 H 5.142794 3.486786 3.850577 4.927202 4.249805 23 H 5.544198 2.835197 3.076653 4.214940 2.527698 16 17 18 19 20 16 H 0.000000 17 H 1.806950 0.000000 18 H 2.307350 2.928699 0.000000 19 H 2.928804 2.302436 1.806945 0.000000 20 H 2.543997 2.517347 4.192949 4.173871 0.000000 21 H 4.232129 3.294404 4.897020 4.111963 2.469868 22 H 4.897001 4.112265 4.232074 3.294185 4.331918 23 H 4.192817 4.174044 2.544000 2.517427 4.814328 21 22 23 21 H 0.000000 22 H 2.630738 0.000000 23 H 4.331895 2.469840 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995816 -0.671837 1.457807 2 6 0 0.995858 0.672078 1.457677 3 6 0 1.074602 1.289708 0.089857 4 6 0 2.353850 0.763110 -0.579043 5 6 0 2.353850 -0.763358 -0.578800 6 6 0 1.074497 -1.289729 0.090118 7 8 0 -2.205862 0.000049 0.108413 8 6 0 -0.103316 0.774165 -0.750922 9 6 0 -0.103342 -0.774260 -0.750815 10 6 0 -1.453253 1.142581 -0.179384 11 8 0 -2.003287 2.209411 0.037972 12 6 0 -1.453324 -1.142542 -0.179309 13 8 0 -2.003504 -2.209332 0.037880 14 1 0 -0.028346 1.181353 -1.792675 15 1 0 -0.028249 -1.181627 -1.792491 16 1 0 2.415315 1.153373 -1.626269 17 1 0 3.242284 1.151194 -0.019662 18 1 0 2.415523 -1.153977 -1.625878 19 1 0 3.242182 -1.151242 -0.019118 20 1 0 1.065656 2.407158 0.128258 21 1 0 0.950056 1.315575 2.340798 22 1 0 0.949937 -1.315163 2.341050 23 1 0 1.065437 -2.407170 0.128746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073934 0.8803487 0.6585630 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0624401948 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160161348389 A.U. after 12 cycles Convg = 0.2962D-08 -V/T = 0.9966 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 0.000069881 0.000049751 -0.000187856 2 6 0.000056807 -0.000055651 -0.000194640 3 6 0.000227733 0.000123121 -0.000034743 4 6 -0.000122107 0.000081587 -0.000048433 5 6 -0.000116848 -0.000077338 -0.000043580 6 6 0.000213395 -0.000120264 -0.000044469 7 8 -0.000317721 -0.000001687 0.000599490 8 6 -0.000151193 -0.000122604 0.000909374 9 6 -0.000161790 0.000120157 0.000918391 10 6 0.000257367 0.000018577 -0.001203274 11 8 -0.000164395 0.000040245 0.000368094 12 6 0.000265144 -0.000012409 -0.001226711 13 8 -0.000166153 -0.000040745 0.000378145 14 1 0.000058386 -0.000131630 -0.000079451 15 1 0.000064935 0.000128738 -0.000079044 16 1 -0.000020954 0.000005706 -0.000005744 17 1 0.000003398 0.000018010 -0.000011814 18 1 -0.000016451 -0.000006790 -0.000004368 19 1 0.000001819 -0.000016288 -0.000012757 20 1 0.000029574 0.000029846 0.000014048 21 1 -0.000018131 -0.000002893 -0.000011510 22 1 -0.000019839 0.000002205 -0.000010871 23 1 0.000027142 -0.000029644 0.000011724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226711 RMS 0.000293860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000310984 RMS 0.000085787 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.18D-06 DEPred=-1.27D-05 R= 9.33D-02 Trust test= 9.33D-02 RLast= 3.73D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00416 0.00620 0.00821 0.01087 0.01282 Eigenvalues --- 0.01717 0.01858 0.01960 0.02063 0.02925 Eigenvalues --- 0.03098 0.03743 0.04237 0.04509 0.04524 Eigenvalues --- 0.04827 0.04831 0.05031 0.05107 0.05328 Eigenvalues --- 0.05665 0.06134 0.07512 0.07586 0.07873 Eigenvalues --- 0.07878 0.08142 0.08762 0.09480 0.10549 Eigenvalues --- 0.12279 0.15999 0.16001 0.16359 0.18662 Eigenvalues --- 0.20716 0.24626 0.24758 0.24952 0.24986 Eigenvalues --- 0.26661 0.27048 0.28897 0.28941 0.29212 Eigenvalues --- 0.29831 0.31277 0.31425 0.31460 0.31633 Eigenvalues --- 0.31634 0.31639 0.31639 0.31748 0.31753 Eigenvalues --- 0.32650 0.34394 0.34395 0.42316 0.44629 Eigenvalues --- 0.50382 0.95480 0.95499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.47665381D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52543 0.47457 Iteration 1 RMS(Cart)= 0.00129508 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53963 -0.00003 0.00003 -0.00009 -0.00006 2.53957 R2 2.83997 -0.00021 -0.00006 -0.00023 -0.00028 2.83969 R3 2.06672 -0.00001 -0.00001 0.00000 -0.00001 2.06671 R4 2.84000 -0.00022 -0.00007 -0.00022 -0.00029 2.83971 R5 2.06672 -0.00001 -0.00001 0.00000 -0.00001 2.06671 R6 2.90380 0.00015 -0.00008 0.00044 0.00036 2.90416 R7 2.90317 -0.00031 -0.00033 0.00011 -0.00022 2.90295 R8 2.11299 -0.00003 0.00000 -0.00005 -0.00005 2.11294 R9 2.88461 -0.00009 -0.00017 0.00020 0.00004 2.88464 R10 2.11511 0.00000 -0.00001 0.00002 0.00002 2.11513 R11 2.11517 -0.00002 0.00001 -0.00004 -0.00003 2.11514 R12 2.90383 0.00014 -0.00009 0.00045 0.00036 2.90418 R13 2.11511 0.00000 -0.00001 0.00002 0.00001 2.11512 R14 2.11517 -0.00001 0.00001 -0.00003 -0.00003 2.11514 R15 2.90316 -0.00031 -0.00032 0.00010 -0.00023 2.90294 R16 2.11299 -0.00003 0.00000 -0.00005 -0.00005 2.11294 R17 2.64199 -0.00006 -0.00005 0.00005 0.00001 2.64199 R18 2.64198 -0.00006 -0.00005 0.00006 0.00001 2.64199 R19 2.92610 0.00015 0.00018 -0.00015 0.00003 2.92613 R20 2.85637 -0.00026 -0.00019 -0.00005 -0.00024 2.85613 R21 2.11841 0.00012 0.00001 0.00017 0.00018 2.11859 R22 2.85636 -0.00026 -0.00020 -0.00003 -0.00023 2.85614 R23 2.11841 0.00011 0.00001 0.00016 0.00018 2.11859 R24 2.30508 -0.00005 -0.00002 0.00001 -0.00001 2.30507 R25 2.30509 -0.00005 -0.00002 0.00001 -0.00001 2.30508 A1 1.99441 0.00002 -0.00002 0.00005 0.00003 1.99444 A2 2.19977 0.00000 0.00002 -0.00001 0.00000 2.19977 A3 2.08900 -0.00002 0.00000 -0.00004 -0.00004 2.08896 A4 1.99441 0.00002 -0.00003 0.00007 0.00004 1.99446 A5 2.19976 0.00000 0.00003 -0.00003 0.00000 2.19976 A6 2.08900 -0.00002 0.00000 -0.00005 -0.00005 2.08895 A7 1.87441 0.00002 0.00033 -0.00057 -0.00024 1.87417 A8 1.89654 -0.00004 -0.00114 0.00213 0.00099 1.89754 A9 1.95955 0.00000 -0.00003 -0.00004 -0.00007 1.95948 A10 1.85988 0.00005 0.00090 -0.00168 -0.00078 1.85910 A11 1.94346 -0.00001 0.00002 0.00008 0.00010 1.94356 A12 1.92626 -0.00001 -0.00005 0.00004 -0.00002 1.92625 A13 1.92051 -0.00003 0.00002 -0.00010 -0.00008 1.92043 A14 1.91082 0.00002 0.00007 -0.00002 0.00005 1.91087 A15 1.90120 0.00002 -0.00009 0.00022 0.00013 1.90133 A16 1.92711 0.00000 0.00004 -0.00008 -0.00004 1.92707 A17 1.92478 -0.00001 -0.00005 0.00001 -0.00003 1.92475 A18 1.87875 -0.00001 0.00000 -0.00003 -0.00003 1.87873 A19 1.92050 -0.00002 0.00001 -0.00007 -0.00006 1.92044 A20 1.92714 0.00000 0.00003 -0.00008 -0.00005 1.92709 A21 1.92476 -0.00001 -0.00003 0.00000 -0.00003 1.92473 A22 1.91088 0.00002 0.00006 -0.00001 0.00004 1.91092 A23 1.90116 0.00001 -0.00007 0.00020 0.00013 1.90129 A24 1.87875 -0.00001 0.00000 -0.00003 -0.00002 1.87872 A25 1.87435 0.00002 0.00032 -0.00053 -0.00021 1.87414 A26 1.89659 -0.00005 -0.00109 0.00203 0.00094 1.89753 A27 1.95954 0.00000 -0.00003 -0.00003 -0.00006 1.95948 A28 1.85990 0.00005 0.00086 -0.00162 -0.00076 1.85915 A29 1.94348 -0.00001 0.00002 0.00007 0.00009 1.94357 A30 1.92625 -0.00001 -0.00005 0.00003 -0.00002 1.92623 A31 1.91320 0.00004 -0.00004 0.00021 0.00017 1.91337 A32 1.91299 -0.00001 -0.00002 0.00002 0.00000 1.91299 A33 1.97799 0.00008 -0.00198 0.00441 0.00243 1.98042 A34 1.91284 -0.00004 0.00068 -0.00164 -0.00097 1.91188 A35 1.81697 -0.00001 -0.00005 0.00012 0.00007 1.81704 A36 1.94260 0.00006 0.00062 -0.00076 -0.00013 1.94247 A37 1.89925 -0.00007 0.00072 -0.00207 -0.00135 1.89790 A38 1.91299 -0.00001 -0.00002 0.00002 0.00001 1.91300 A39 1.97798 0.00008 -0.00197 0.00440 0.00244 1.98042 A40 1.91278 -0.00004 0.00069 -0.00165 -0.00096 1.91182 A41 1.81697 -0.00001 -0.00003 0.00009 0.00006 1.81702 A42 1.94263 0.00006 0.00061 -0.00074 -0.00013 1.94250 A43 1.89930 -0.00007 0.00069 -0.00205 -0.00135 1.89795 A44 1.93844 0.00000 0.00013 -0.00010 0.00002 1.93846 A45 2.02118 0.00000 0.00017 -0.00017 -0.00001 2.02117 A46 2.32302 0.00002 -0.00012 0.00046 0.00033 2.32335 A47 1.93845 0.00000 0.00012 -0.00009 0.00002 1.93847 A48 2.02119 -0.00001 0.00017 -0.00018 -0.00002 2.02118 A49 2.32299 0.00002 -0.00012 0.00047 0.00034 2.32333 D1 -0.00002 0.00000 0.00008 -0.00012 -0.00004 -0.00006 D2 -3.13595 0.00001 -0.00026 0.00088 0.00062 -3.13533 D3 3.13598 -0.00001 0.00031 -0.00099 -0.00068 3.13530 D4 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00003 D5 1.00619 0.00001 -0.00028 0.00052 0.00024 1.00643 D6 -0.99933 -0.00004 -0.00090 0.00166 0.00076 -0.99857 D7 -3.13502 0.00001 -0.00006 0.00022 0.00017 -3.13485 D8 -2.13019 0.00002 -0.00050 0.00132 0.00083 -2.12936 D9 2.14747 -0.00002 -0.00112 0.00247 0.00135 2.14882 D10 0.01178 0.00002 -0.00028 0.00103 0.00076 0.01254 D11 -1.00612 -0.00001 0.00020 -0.00042 -0.00022 -1.00634 D12 0.99938 0.00004 0.00086 -0.00161 -0.00076 0.99862 D13 3.13507 -0.00001 -0.00003 -0.00010 -0.00013 3.13494 D14 2.13020 -0.00002 0.00051 -0.00135 -0.00084 2.12936 D15 -2.14748 0.00003 0.00116 -0.00254 -0.00138 -2.14886 D16 -0.01179 -0.00002 0.00028 -0.00103 -0.00075 -0.01255 D17 0.96083 -0.00002 -0.00025 0.00048 0.00023 0.96106 D18 3.08184 -0.00001 -0.00014 0.00030 0.00015 3.08200 D19 -1.15116 0.00000 -0.00015 0.00038 0.00023 -1.15093 D20 -1.06897 0.00000 0.00046 -0.00087 -0.00042 -1.06938 D21 1.05205 0.00000 0.00056 -0.00105 -0.00049 1.05156 D22 3.10223 0.00002 0.00055 -0.00097 -0.00041 3.10182 D23 3.11274 -0.00001 -0.00006 0.00009 0.00004 3.11278 D24 -1.04943 -0.00001 0.00005 -0.00009 -0.00003 -1.04947 D25 1.00075 0.00001 0.00004 0.00000 0.00004 1.00080 D26 -0.95100 -0.00002 -0.00093 0.00176 0.00083 -0.95017 D27 1.07023 0.00001 -0.00219 0.00458 0.00239 1.07262 D28 -3.08772 -0.00006 -0.00213 0.00375 0.00162 -3.08610 D29 1.06394 0.00001 -0.00064 0.00127 0.00063 1.06457 D30 3.08518 0.00003 -0.00190 0.00410 0.00219 3.08737 D31 -1.07278 -0.00003 -0.00184 0.00326 0.00142 -1.07136 D32 -3.10674 0.00002 -0.00010 0.00036 0.00026 -3.10648 D33 -1.08551 0.00004 -0.00136 0.00318 0.00182 -1.08368 D34 1.03973 -0.00002 -0.00130 0.00235 0.00105 1.04078 D35 0.00013 0.00000 0.00009 -0.00021 -0.00011 0.00001 D36 2.11146 0.00001 0.00019 -0.00033 -0.00013 2.11133 D37 -2.09759 0.00000 0.00020 -0.00041 -0.00021 -2.09780 D38 -2.11114 -0.00001 -0.00003 -0.00006 -0.00010 -2.11124 D39 0.00020 0.00000 0.00007 -0.00018 -0.00012 0.00008 D40 2.07433 -0.00001 0.00007 -0.00026 -0.00020 2.07413 D41 2.09791 0.00000 -0.00003 0.00001 -0.00002 2.09789 D42 -2.07394 0.00001 0.00007 -0.00011 -0.00003 -2.07397 D43 0.00019 0.00000 0.00007 -0.00019 -0.00012 0.00008 D44 -0.96103 0.00002 0.00014 -0.00021 -0.00007 -0.96110 D45 1.06880 0.00000 -0.00054 0.00108 0.00054 1.06933 D46 -3.11290 0.00001 -0.00005 0.00014 0.00009 -3.11281 D47 -3.08210 0.00002 0.00005 -0.00005 0.00000 -3.08209 D48 -1.05227 0.00000 -0.00062 0.00123 0.00061 -1.05166 D49 1.04922 0.00001 -0.00014 0.00030 0.00016 1.04938 D50 1.15090 0.00001 0.00006 -0.00012 -0.00007 1.15083 D51 -3.10246 -0.00002 -0.00062 0.00116 0.00054 -3.10192 D52 -1.00097 -0.00001 -0.00013 0.00023 0.00009 -1.00087 D53 0.95090 0.00002 0.00066 -0.00125 -0.00059 0.95031 D54 -1.07032 -0.00001 0.00190 -0.00403 -0.00213 -1.07246 D55 3.08761 0.00006 0.00185 -0.00322 -0.00136 3.08625 D56 -1.06401 -0.00001 0.00039 -0.00079 -0.00041 -1.06441 D57 -3.08523 -0.00003 0.00162 -0.00358 -0.00196 -3.08719 D58 1.07271 0.00003 0.00158 -0.00276 -0.00119 1.07152 D59 3.10664 -0.00002 -0.00013 0.00009 -0.00004 3.10660 D60 1.08542 -0.00004 0.00111 -0.00270 -0.00159 1.08383 D61 -1.03983 0.00002 0.00106 -0.00188 -0.00082 -1.04065 D62 0.03668 -0.00025 -0.00343 -0.00585 -0.00929 0.02739 D63 -3.13559 0.00005 0.00282 -0.00033 0.00248 -3.13310 D64 -0.03663 0.00025 0.00358 0.00559 0.00917 -0.02747 D65 3.13581 -0.00005 -0.00272 -0.00012 -0.00284 3.13298 D66 0.00007 0.00000 0.00018 -0.00035 -0.00017 -0.00010 D67 2.12120 0.00008 -0.00216 0.00490 0.00274 2.12394 D68 -2.11877 0.00002 -0.00107 0.00219 0.00112 -2.11765 D69 -2.12107 -0.00008 0.00255 -0.00563 -0.00308 -2.12414 D70 0.00006 0.00000 0.00020 -0.00037 -0.00017 -0.00011 D71 2.04328 -0.00006 0.00130 -0.00309 -0.00179 2.04149 D72 2.11897 -0.00002 0.00143 -0.00290 -0.00147 2.11750 D73 -2.04309 0.00006 -0.00092 0.00235 0.00144 -2.04165 D74 0.00013 0.00000 0.00018 -0.00036 -0.00018 -0.00005 D75 -2.09918 0.00013 0.00299 0.00131 0.00430 -2.09488 D76 1.08023 -0.00024 -0.00472 -0.00549 -0.01021 1.07003 D77 -0.02183 0.00015 0.00191 0.00373 0.00563 -0.01620 D78 -3.12561 -0.00022 -0.00581 -0.00307 -0.00888 -3.13448 D79 2.05119 0.00018 0.00294 0.00193 0.00487 2.05607 D80 -1.05258 -0.00019 -0.00477 -0.00486 -0.00963 -1.06221 D81 2.09907 -0.00013 -0.00333 -0.00067 -0.00401 2.09506 D82 -1.08057 0.00024 0.00444 0.00635 0.01079 -1.06978 D83 0.02173 -0.00015 -0.00226 -0.00308 -0.00533 0.01639 D84 3.12527 0.00022 0.00551 0.00394 0.00946 3.13473 D85 -2.05135 -0.00018 -0.00328 -0.00130 -0.00458 -2.05593 D86 1.05219 0.00019 0.00450 0.00572 0.01022 1.06241 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.008538 0.001800 NO RMS Displacement 0.001295 0.001200 NO Predicted change in Energy=-1.182200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334750 0.606799 0.004635 2 6 0 -0.334824 -0.737083 0.003857 3 6 0 -0.440779 -1.354050 -1.362257 4 6 0 -1.733471 -0.827125 -2.004980 5 6 0 -1.733347 0.699362 -2.004092 6 6 0 -0.440550 1.225338 -1.360767 7 8 0 2.839028 -0.064734 -1.411999 8 6 0 0.718964 -0.838179 -2.227532 9 6 0 0.719149 0.710263 -2.226567 10 6 0 2.082142 -1.207104 -1.689039 11 8 0 2.634486 -2.274039 -1.478184 12 6 0 2.082365 1.078161 -1.687463 13 8 0 2.634865 2.144699 -1.475008 14 1 0 0.620461 -1.244674 -3.267697 15 1 0 0.620795 1.118115 -3.266215 16 1 0 -1.816156 -1.216895 -3.050936 17 1 0 -2.610474 -1.215343 -1.427964 18 1 0 -1.816054 1.090381 -3.049578 19 1 0 -2.610248 1.087033 -1.426552 20 1 0 -0.430952 -2.471487 -1.324468 21 1 0 -0.272058 -1.381004 0.885621 22 1 0 -0.271882 1.249698 0.887138 23 1 0 -0.430518 2.342730 -1.321700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343882 0.000000 3 C 2.392606 1.502712 0.000000 4 C 2.837447 2.449438 1.536813 0.000000 5 C 2.449414 2.837446 2.509818 1.526487 0.000000 6 C 1.502700 2.392587 2.579388 2.509832 1.536828 7 O 3.539869 3.539780 3.524478 4.673395 4.673439 8 C 2.860217 2.469775 1.536173 2.462538 2.903065 9 C 2.469751 2.860151 2.520685 2.903103 2.462591 10 C 3.464121 2.988067 2.548237 3.847480 4.276894 11 O 4.394808 3.657251 3.212021 4.631428 5.309959 12 C 2.987946 3.463882 3.519611 4.276860 3.847519 13 O 3.656924 4.394402 4.659780 5.309894 4.631437 14 H 3.879244 3.445763 2.183780 2.703664 3.303996 15 H 3.445717 3.879219 3.295997 3.304125 2.703755 16 H 3.854469 3.428750 2.182226 1.119278 2.185127 17 H 3.248301 2.730829 2.175117 1.119283 2.183432 18 H 3.428750 3.854494 3.273175 2.185139 1.119274 19 H 2.730717 3.248234 3.266438 2.183418 1.119284 20 H 3.354342 2.186743 1.118119 2.205353 3.494626 21 H 2.175184 1.093655 2.254362 3.286044 3.848861 22 H 1.093656 2.175188 3.444968 3.848867 3.286025 23 H 2.186731 3.354326 3.697016 3.494644 2.205375 6 7 8 9 10 6 C 0.000000 7 O 3.524562 0.000000 8 C 2.520685 2.399580 0.000000 9 C 1.536168 2.399589 1.548442 0.000000 10 C 3.519731 1.398083 1.511401 2.413085 0.000000 11 O 4.659965 2.219740 2.508474 3.624176 1.219793 12 C 2.548233 1.398080 2.413067 1.511403 2.285265 13 O 3.211924 2.219740 3.624159 2.508469 3.403806 14 H 3.295919 3.123766 1.121108 2.217086 2.151763 15 H 2.183731 3.123749 2.217112 1.121109 3.166964 16 H 3.273143 5.067971 2.692258 3.289573 4.129356 17 H 3.266498 5.569671 3.444811 3.928373 4.699880 18 H 2.182271 5.068110 3.289593 2.692414 4.724979 19 H 2.175097 5.569685 3.928316 3.444832 5.229769 20 H 3.697016 4.061145 2.192152 3.501435 2.836762 21 H 3.444948 4.085399 3.311874 3.878351 3.493046 22 H 2.254356 4.085526 3.878424 3.311841 4.267785 23 H 1.118120 4.061276 3.501431 2.192138 4.364598 11 12 13 14 15 11 O 0.000000 12 C 3.403803 0.000000 13 O 4.418739 1.219794 0.000000 14 H 2.884137 3.166996 4.331213 0.000000 15 H 4.331134 2.151799 2.884229 2.362790 0.000000 16 H 4.837284 4.724913 5.796158 2.446397 3.381915 17 H 5.350978 5.229746 6.229421 3.718120 4.389225 18 H 5.796198 4.129549 4.837514 3.381814 2.446617 19 H 6.229503 4.699870 5.350909 4.389095 3.718194 20 H 3.075634 4.364462 5.543562 2.527188 4.214475 21 H 3.851374 4.267501 5.143283 4.250321 4.927527 22 H 5.143777 3.492918 3.850966 4.927557 4.250238 23 H 5.543761 2.836811 3.075597 4.214372 2.527069 16 17 18 19 20 16 H 0.000000 17 H 1.806926 0.000000 18 H 2.307276 2.928668 0.000000 19 H 2.928701 2.302377 1.806922 0.000000 20 H 2.544304 2.517722 4.193020 4.174065 0.000000 21 H 4.231744 3.293677 4.896678 4.111507 2.469594 22 H 4.896661 4.111586 4.231734 3.293566 4.331711 23 H 4.192991 4.174133 2.544337 2.517736 4.814218 21 22 23 21 H 0.000000 22 H 2.630702 0.000000 23 H 4.331693 2.469585 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997315 -0.672124 1.458008 2 6 0 0.997178 0.671758 1.458194 3 6 0 1.074205 1.289718 0.090592 4 6 0 2.353129 0.763460 -0.579632 5 6 0 2.353245 -0.763027 -0.579839 6 6 0 1.074381 -1.289670 0.090234 7 8 0 -2.205735 -0.000088 0.109116 8 6 0 -0.103457 0.774280 -0.750398 9 6 0 -0.103397 -0.774162 -0.750542 10 6 0 -1.455026 1.142601 -0.183007 11 8 0 -2.002955 2.209297 0.040218 12 6 0 -1.454885 -1.142664 -0.183068 13 8 0 -2.002626 -2.209442 0.040227 14 1 0 -0.026975 1.181535 -1.792117 15 1 0 -0.026934 -1.181255 -1.792326 16 1 0 2.413676 1.153991 -1.626820 17 1 0 3.242051 1.151407 -0.020965 18 1 0 2.413938 -1.153285 -1.627117 19 1 0 3.242190 -1.150970 -0.021202 20 1 0 1.065015 2.407127 0.129383 21 1 0 0.952931 1.315038 2.341548 22 1 0 0.953169 -1.315664 2.341178 23 1 0 1.065338 -2.407091 0.128701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3071091 0.8802186 0.6585610 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0485001388 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160168198713 A.U. after 11 cycles Convg = 0.6623D-08 -V/T = 0.9966 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 0.000111966 0.000056562 -0.000146816 2 6 0.000100674 -0.000062485 -0.000153130 3 6 0.000255483 0.000059103 -0.000066563 4 6 -0.000109704 0.000076736 -0.000031996 5 6 -0.000104801 -0.000072375 -0.000024264 6 6 0.000244812 -0.000057004 -0.000071497 7 8 0.000039307 -0.000000889 -0.000255220 8 6 0.000068766 -0.000108611 0.000225422 9 6 0.000063065 0.000106470 0.000226790 10 6 -0.000359353 0.000047197 0.000395037 11 8 0.000010880 0.000037153 -0.000119995 12 6 -0.000361555 -0.000040308 0.000395358 13 8 0.000012842 -0.000037764 -0.000122824 14 1 -0.000014163 -0.000078881 -0.000134391 15 1 -0.000008305 0.000075201 -0.000135327 16 1 -0.000019709 0.000001470 0.000004733 17 1 0.000015408 0.000007394 0.000000726 18 1 -0.000015453 -0.000001895 0.000004977 19 1 0.000013870 -0.000006342 -0.000000682 20 1 0.000022916 0.000010009 0.000010590 21 1 0.000006764 -0.000004222 -0.000005418 22 1 0.000005431 0.000003485 -0.000005098 23 1 0.000020860 -0.000010002 0.000009589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395358 RMS 0.000126988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000367815 RMS 0.000071042 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.85D-06 DEPred=-1.18D-05 R= 5.79D-01 SS= 1.41D+00 RLast= 3.17D-02 DXNew= 2.5227D-01 9.5036D-02 Trust test= 5.79D-01 RLast= 3.17D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.00416 0.00620 0.00819 0.01092 0.01285 Eigenvalues --- 0.01717 0.01960 0.02013 0.02579 0.03097 Eigenvalues --- 0.03153 0.03742 0.04238 0.04526 0.04635 Eigenvalues --- 0.04805 0.04822 0.05031 0.05140 0.05363 Eigenvalues --- 0.05666 0.06142 0.07510 0.07779 0.07872 Eigenvalues --- 0.07889 0.08139 0.08745 0.09488 0.10546 Eigenvalues --- 0.12300 0.15999 0.16001 0.16379 0.18659 Eigenvalues --- 0.20866 0.24684 0.24767 0.24933 0.24995 Eigenvalues --- 0.26660 0.27073 0.28937 0.28943 0.29456 Eigenvalues --- 0.29833 0.31295 0.31427 0.31460 0.31633 Eigenvalues --- 0.31634 0.31639 0.31639 0.31753 0.31753 Eigenvalues --- 0.34393 0.34394 0.35339 0.42258 0.44632 Eigenvalues --- 0.50383 0.95480 0.95526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.80160725D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57222 0.23371 0.19407 Iteration 1 RMS(Cart)= 0.00109174 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53957 -0.00001 0.00004 0.00002 0.00006 2.53963 R2 2.83969 -0.00016 0.00010 -0.00037 -0.00027 2.83942 R3 2.06671 0.00000 0.00000 -0.00001 -0.00001 2.06670 R4 2.83971 -0.00017 0.00009 -0.00040 -0.00030 2.83941 R5 2.06671 0.00000 0.00000 -0.00001 -0.00001 2.06670 R6 2.90416 0.00013 -0.00019 0.00041 0.00022 2.90438 R7 2.90295 -0.00037 -0.00004 -0.00080 -0.00084 2.90211 R8 2.11294 -0.00001 0.00002 -0.00004 -0.00002 2.11292 R9 2.88464 -0.00001 -0.00008 -0.00012 -0.00020 2.88444 R10 2.11513 0.00000 -0.00001 0.00000 -0.00001 2.11512 R11 2.11514 -0.00001 0.00002 -0.00004 -0.00003 2.11511 R12 2.90418 0.00012 -0.00019 0.00038 0.00019 2.90438 R13 2.11512 0.00000 -0.00001 0.00000 -0.00001 2.11511 R14 2.11514 -0.00001 0.00001 -0.00004 -0.00002 2.11512 R15 2.90294 -0.00036 -0.00003 -0.00080 -0.00083 2.90210 R16 2.11294 -0.00001 0.00002 -0.00004 -0.00002 2.11292 R17 2.64199 -0.00001 -0.00002 -0.00006 -0.00008 2.64191 R18 2.64199 -0.00001 -0.00002 -0.00006 -0.00008 2.64190 R19 2.92613 0.00003 0.00006 0.00019 0.00025 2.92638 R20 2.85613 -0.00027 0.00002 -0.00057 -0.00054 2.85559 R21 2.11859 0.00015 -0.00007 0.00037 0.00030 2.11888 R22 2.85614 -0.00026 0.00002 -0.00056 -0.00054 2.85559 R23 2.11859 0.00015 -0.00007 0.00036 0.00029 2.11888 R24 2.30507 -0.00005 0.00000 -0.00003 -0.00003 2.30504 R25 2.30508 -0.00005 0.00000 -0.00003 -0.00003 2.30504 A1 1.99444 0.00002 -0.00002 0.00006 0.00004 1.99448 A2 2.19977 0.00000 0.00001 0.00000 0.00001 2.19978 A3 2.08896 -0.00001 0.00002 -0.00006 -0.00004 2.08891 A4 1.99446 0.00002 -0.00003 0.00006 0.00003 1.99448 A5 2.19976 0.00000 0.00001 0.00001 0.00002 2.19978 A6 2.08895 -0.00002 0.00002 -0.00006 -0.00004 2.08891 A7 1.87417 0.00004 0.00024 0.00002 0.00026 1.87442 A8 1.89754 -0.00013 -0.00089 -0.00017 -0.00106 1.89648 A9 1.95948 0.00001 0.00002 -0.00008 -0.00006 1.95942 A10 1.85910 0.00008 0.00070 0.00006 0.00076 1.85986 A11 1.94356 0.00000 -0.00003 0.00020 0.00017 1.94373 A12 1.92625 0.00001 -0.00001 -0.00003 -0.00005 1.92620 A13 1.92043 -0.00003 0.00004 -0.00003 0.00001 1.92044 A14 1.91087 0.00002 0.00001 0.00015 0.00016 1.91104 A15 1.90133 0.00000 -0.00009 -0.00002 -0.00011 1.90123 A16 1.92707 -0.00001 0.00003 0.00002 0.00005 1.92712 A17 1.92475 0.00002 -0.00001 -0.00008 -0.00009 1.92466 A18 1.87873 -0.00001 0.00001 -0.00004 -0.00003 1.87870 A19 1.92044 -0.00002 0.00003 -0.00002 0.00000 1.92044 A20 1.92709 -0.00001 0.00003 0.00001 0.00004 1.92713 A21 1.92473 0.00002 0.00000 -0.00007 -0.00007 1.92466 A22 1.91092 0.00002 0.00001 0.00013 0.00013 1.91105 A23 1.90129 0.00000 -0.00008 0.00000 -0.00009 1.90120 A24 1.87872 -0.00001 0.00001 -0.00003 -0.00002 1.87870 A25 1.87414 0.00004 0.00022 0.00005 0.00027 1.87441 A26 1.89753 -0.00013 -0.00085 -0.00020 -0.00104 1.89648 A27 1.95948 0.00001 0.00001 -0.00006 -0.00005 1.95943 A28 1.85915 0.00008 0.00068 0.00005 0.00072 1.85987 A29 1.94357 0.00000 -0.00003 0.00019 0.00016 1.94373 A30 1.92623 0.00002 -0.00001 -0.00003 -0.00004 1.92619 A31 1.91337 0.00001 -0.00009 0.00005 -0.00004 1.91333 A32 1.91299 0.00003 -0.00001 0.00006 0.00005 1.91304 A33 1.98042 -0.00011 -0.00185 0.00059 -0.00126 1.97916 A34 1.91188 0.00003 0.00069 -0.00029 0.00040 1.91227 A35 1.81704 0.00002 -0.00005 0.00001 -0.00004 1.81700 A36 1.94247 -0.00002 0.00031 0.00017 0.00048 1.94295 A37 1.89790 0.00005 0.00087 -0.00051 0.00036 1.89826 A38 1.91300 0.00003 -0.00001 0.00006 0.00005 1.91305 A39 1.98042 -0.00011 -0.00185 0.00058 -0.00126 1.97916 A40 1.91182 0.00003 0.00069 -0.00025 0.00044 1.91225 A41 1.81702 0.00002 -0.00004 0.00001 -0.00003 1.81700 A42 1.94250 -0.00002 0.00030 0.00015 0.00046 1.94296 A43 1.89795 0.00005 0.00086 -0.00054 0.00032 1.89827 A44 1.93846 -0.00003 0.00004 -0.00004 0.00001 1.93847 A45 2.02117 0.00003 0.00007 -0.00005 0.00002 2.02120 A46 2.32335 0.00000 -0.00019 0.00008 -0.00010 2.32324 A47 1.93847 -0.00003 0.00004 -0.00004 0.00000 1.93847 A48 2.02118 0.00003 0.00008 -0.00006 0.00003 2.02120 A49 2.32333 0.00000 -0.00020 0.00009 -0.00010 2.32324 D1 -0.00006 0.00000 0.00005 0.00002 0.00007 0.00001 D2 -3.13533 0.00001 -0.00037 0.00029 -0.00008 -3.13541 D3 3.13530 -0.00001 0.00042 -0.00030 0.00012 3.13542 D4 0.00003 0.00000 0.00000 -0.00003 -0.00004 0.00000 D5 1.00643 -0.00001 -0.00022 -0.00005 -0.00027 1.00616 D6 -0.99857 -0.00005 -0.00069 -0.00004 -0.00073 -0.99930 D7 -3.13485 0.00002 -0.00009 0.00018 0.00009 -3.13477 D8 -2.12936 0.00000 -0.00056 0.00025 -0.00031 -2.12967 D9 2.14882 -0.00004 -0.00104 0.00027 -0.00077 2.14805 D10 0.01254 0.00003 -0.00044 0.00048 0.00005 0.01258 D11 -1.00634 0.00001 0.00018 0.00000 0.00018 -1.00616 D12 0.99862 0.00005 0.00067 0.00000 0.00067 0.99929 D13 3.13494 -0.00002 0.00005 -0.00022 -0.00017 3.13476 D14 2.12936 0.00000 0.00057 -0.00025 0.00032 2.12968 D15 -2.14886 0.00004 0.00107 -0.00026 0.00081 -2.14805 D16 -0.01255 -0.00003 0.00044 -0.00047 -0.00003 -0.01258 D17 0.96106 -0.00003 -0.00020 -0.00003 -0.00023 0.96083 D18 3.08200 -0.00004 -0.00012 0.00007 -0.00005 3.08195 D19 -1.15093 -0.00003 -0.00016 0.00011 -0.00005 -1.15098 D20 -1.06938 0.00007 0.00037 0.00013 0.00049 -1.06889 D21 1.05156 0.00006 0.00044 0.00023 0.00067 1.05222 D22 3.10182 0.00006 0.00040 0.00026 0.00066 3.10248 D23 3.11278 0.00000 -0.00004 0.00002 -0.00002 3.11276 D24 -1.04947 -0.00001 0.00004 0.00012 0.00015 -1.04931 D25 1.00080 0.00000 0.00000 0.00015 0.00015 1.00094 D26 -0.95017 -0.00005 -0.00074 0.00001 -0.00072 -0.95089 D27 1.07262 -0.00007 -0.00192 0.00042 -0.00150 1.07112 D28 -3.08610 -0.00006 -0.00156 -0.00005 -0.00161 -3.08771 D29 1.06457 -0.00003 -0.00053 -0.00002 -0.00055 1.06402 D30 3.08737 -0.00006 -0.00172 0.00039 -0.00133 3.08604 D31 -1.07136 -0.00004 -0.00136 -0.00008 -0.00144 -1.07279 D32 -3.10648 0.00002 -0.00015 0.00025 0.00009 -3.10638 D33 -1.08368 0.00000 -0.00134 0.00065 -0.00068 -1.08437 D34 1.04078 0.00001 -0.00098 0.00018 -0.00080 1.03998 D35 0.00001 0.00000 0.00009 -0.00006 0.00003 0.00004 D36 2.11133 0.00001 0.00014 0.00009 0.00022 2.11156 D37 -2.09780 0.00001 0.00017 0.00001 0.00018 -2.09762 D38 -2.11124 -0.00001 0.00003 -0.00024 -0.00021 -2.11145 D39 0.00008 0.00000 0.00008 -0.00010 -0.00002 0.00006 D40 2.07413 0.00000 0.00011 -0.00018 -0.00006 2.07407 D41 2.09789 -0.00001 0.00000 -0.00015 -0.00016 2.09774 D42 -2.07397 0.00000 0.00004 -0.00001 0.00004 -2.07393 D43 0.00008 0.00000 0.00008 -0.00009 -0.00001 0.00007 D44 -0.96110 0.00003 0.00009 0.00013 0.00021 -0.96089 D45 1.06933 -0.00007 -0.00045 -0.00005 -0.00050 1.06883 D46 -3.11281 0.00000 -0.00006 0.00005 -0.00001 -3.11282 D47 -3.08209 0.00004 0.00002 0.00005 0.00007 -3.08202 D48 -1.05166 -0.00006 -0.00052 -0.00012 -0.00064 -1.05230 D49 1.04938 0.00001 -0.00013 -0.00002 -0.00015 1.04924 D50 1.15083 0.00003 0.00005 0.00002 0.00008 1.15091 D51 -3.10192 -0.00006 -0.00048 -0.00015 -0.00064 -3.10255 D52 -1.00087 0.00000 -0.00009 -0.00005 -0.00014 -1.00102 D53 0.95031 0.00005 0.00052 0.00003 0.00055 0.95087 D54 -1.07246 0.00007 0.00169 -0.00038 0.00131 -1.07114 D55 3.08625 0.00006 0.00134 0.00010 0.00144 3.08769 D56 -1.06441 0.00003 0.00033 0.00004 0.00037 -1.06404 D57 -3.08719 0.00005 0.00150 -0.00037 0.00113 -3.08605 D58 1.07152 0.00004 0.00115 0.00011 0.00126 1.07278 D59 3.10660 -0.00002 -0.00004 -0.00020 -0.00023 3.10637 D60 1.08383 0.00000 0.00113 -0.00061 0.00053 1.08435 D61 -1.04065 -0.00001 0.00078 -0.00013 0.00065 -1.04000 D62 0.02739 0.00010 0.00257 0.00036 0.00293 0.03032 D63 -3.13310 0.00000 0.00009 -0.00011 -0.00002 -3.13312 D64 -0.02747 -0.00009 -0.00246 -0.00038 -0.00284 -0.03031 D65 3.13298 0.00000 0.00010 -0.00002 0.00008 3.13306 D66 -0.00010 0.00000 0.00015 -0.00003 0.00012 0.00002 D67 2.12394 -0.00010 -0.00206 0.00070 -0.00136 2.12258 D68 -2.11765 -0.00004 -0.00092 0.00014 -0.00077 -2.11842 D69 -2.12414 0.00010 0.00236 -0.00076 0.00159 -2.12255 D70 -0.00011 0.00000 0.00016 -0.00003 0.00012 0.00001 D71 2.04149 0.00006 0.00130 -0.00059 0.00071 2.04220 D72 2.11750 0.00004 0.00121 -0.00025 0.00097 2.11847 D73 -2.04165 -0.00006 -0.00099 0.00048 -0.00051 -2.04215 D74 -0.00005 0.00000 0.00015 -0.00007 0.00008 0.00003 D75 -2.09488 -0.00005 -0.00061 -0.00058 -0.00120 -2.09607 D76 1.07003 0.00007 0.00244 0.00000 0.00244 1.07247 D77 -0.01620 -0.00006 -0.00163 -0.00019 -0.00182 -0.01802 D78 -3.13448 0.00006 0.00142 0.00039 0.00181 -3.13267 D79 2.05607 -0.00005 -0.00088 -0.00023 -0.00112 2.05495 D80 -1.06221 0.00007 0.00217 0.00035 0.00252 -1.05969 D81 2.09506 0.00005 0.00035 0.00064 0.00099 2.09605 D82 -1.06978 -0.00007 -0.00280 0.00019 -0.00261 -1.07240 D83 0.01639 0.00006 0.00136 0.00025 0.00161 0.01800 D84 3.13473 -0.00006 -0.00179 -0.00020 -0.00200 3.13274 D85 -2.05593 0.00005 0.00062 0.00032 0.00094 -2.05499 D86 1.06241 -0.00007 -0.00253 -0.00013 -0.00266 1.05975 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.004635 0.001800 NO RMS Displacement 0.001092 0.001200 YES Predicted change in Energy=-2.647765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333312 0.606746 0.003517 2 6 0 -0.333456 -0.737166 0.002705 3 6 0 -0.440793 -1.354062 -1.363157 4 6 0 -1.733991 -0.827042 -2.005065 5 6 0 -1.733852 0.699338 -2.004112 6 6 0 -0.440530 1.225316 -1.361601 7 8 0 2.838000 -0.064661 -1.410778 8 6 0 0.718865 -0.838257 -2.227796 9 6 0 0.719012 0.710317 -2.226872 10 6 0 2.080830 -1.207005 -1.686924 11 8 0 2.633345 -2.273930 -1.476571 12 6 0 2.081057 1.078154 -1.685579 13 8 0 2.633752 2.144725 -1.473904 14 1 0 0.621604 -1.245343 -3.268016 15 1 0 0.621796 1.118672 -3.266598 16 1 0 -1.817608 -1.216820 -3.050940 17 1 0 -2.610533 -1.215180 -1.427323 18 1 0 -1.817464 1.090442 -3.049488 19 1 0 -2.610284 1.086916 -1.425822 20 1 0 -0.430801 -2.471485 -1.325323 21 1 0 -0.269711 -1.381126 0.884367 22 1 0 -0.269429 1.249623 0.885959 23 1 0 -0.430304 2.342691 -1.322426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343912 0.000000 3 C 2.392512 1.502551 0.000000 4 C 2.837613 2.449635 1.536930 0.000000 5 C 2.449624 2.837599 2.509836 1.526380 0.000000 6 C 1.502555 2.392515 2.579378 2.509832 1.536930 7 O 3.536698 3.536712 3.523537 4.673061 4.673069 8 C 2.858997 2.468346 1.535729 2.462973 2.903455 9 C 2.468349 2.859005 2.520478 2.903428 2.462983 10 C 3.460544 2.984020 2.546574 3.846875 4.276278 11 O 4.392039 3.654013 3.210818 4.631028 5.309523 12 C 2.984032 3.460572 3.518431 4.276263 3.846881 13 O 3.653987 4.392038 4.659035 5.309492 4.631007 14 H 3.878791 3.444996 2.183803 2.705337 3.305663 15 H 3.444989 3.878787 3.296452 3.305602 2.705326 16 H 3.854638 3.428925 2.182445 1.119274 2.185069 17 H 3.248454 2.731036 2.175127 1.119269 2.183262 18 H 3.428923 3.854649 3.273307 2.185071 1.119270 19 H 2.730966 3.248371 3.266342 2.183265 1.119272 20 H 3.354225 2.186548 1.118108 2.205571 3.494684 21 H 2.175219 1.093653 2.254188 3.286327 3.849072 22 H 1.093653 2.175217 3.444861 3.849091 3.286314 23 H 2.186559 3.354232 3.696992 3.494682 2.205571 6 7 8 9 10 6 C 0.000000 7 O 3.523524 0.000000 8 C 2.520481 2.399313 0.000000 9 C 1.535727 2.399314 1.548574 0.000000 10 C 3.518420 1.398039 1.511114 2.412927 0.000000 11 O 4.659040 2.219703 2.508133 3.623997 1.219775 12 C 2.546570 1.398036 2.412923 1.511115 2.285159 13 O 3.210784 2.219705 3.623993 2.508130 3.403703 14 H 3.296468 3.123420 1.121265 2.217673 2.151897 15 H 2.183787 3.123444 2.217680 1.121265 3.167479 16 H 3.273261 5.068757 2.693432 3.290500 4.130189 17 H 3.266382 5.568706 3.444956 3.928446 4.698548 18 H 2.182453 5.068825 3.290597 2.693493 4.725626 19 H 2.175112 5.568676 3.928446 3.444956 5.228461 20 H 3.696991 4.060193 2.191717 3.501246 2.835129 21 H 3.444864 4.081500 3.310219 3.877050 3.488109 22 H 2.254194 4.081478 3.877040 3.310224 4.263622 23 H 1.118108 4.060167 3.501244 2.191710 4.363370 11 12 13 14 15 11 O 0.000000 12 C 3.403700 0.000000 13 O 4.418656 1.219776 0.000000 14 H 2.883465 3.167451 4.331297 0.000000 15 H 4.331314 2.151907 2.883487 2.364015 0.000000 16 H 4.838089 4.725538 5.796692 2.449019 3.384040 17 H 5.349920 5.228489 6.228456 3.719646 4.390644 18 H 5.796790 4.130238 4.838109 3.384184 2.449066 19 H 6.228444 4.698535 5.349877 4.390695 3.719651 20 H 3.074231 4.363387 5.542829 2.526863 4.214942 21 H 3.846929 4.263659 5.140347 4.249137 4.926894 22 H 5.140338 3.488122 3.846898 4.926896 4.249137 23 H 5.542824 2.835113 3.074178 4.214951 2.526844 16 17 18 19 20 16 H 0.000000 17 H 1.806893 0.000000 18 H 2.307263 2.928527 0.000000 19 H 2.928573 2.302096 1.806894 0.000000 20 H 2.544636 2.517923 4.193198 4.174022 0.000000 21 H 4.231977 3.294071 4.896877 4.111750 2.469324 22 H 4.896874 4.111849 4.231961 3.293996 4.331565 23 H 4.193148 4.174069 2.544618 2.517931 4.814177 21 22 23 21 H 0.000000 22 H 2.630750 0.000000 23 H 4.331575 2.469341 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994284 -0.671946 1.457583 2 6 0 0.994290 0.671966 1.457581 3 6 0 1.073889 1.289695 0.090198 4 6 0 2.353869 0.763194 -0.578085 5 6 0 2.353888 -0.763186 -0.578052 6 6 0 1.073891 -1.289683 0.090201 7 8 0 -2.205080 -0.000014 0.108208 8 6 0 -0.102995 0.774292 -0.751090 9 6 0 -0.102984 -0.774282 -0.751099 10 6 0 -1.453761 1.142575 -0.182525 11 8 0 -2.001999 2.209316 0.039619 12 6 0 -1.453753 -1.142585 -0.182556 13 8 0 -2.001952 -2.209340 0.039624 14 1 0 -0.026857 1.182014 -1.792820 15 1 0 -0.026807 -1.182001 -1.792827 16 1 0 2.416254 1.153611 -1.625204 17 1 0 3.241897 1.151075 -0.017979 18 1 0 2.416348 -1.153652 -1.625143 19 1 0 3.241886 -1.151022 -0.017865 20 1 0 1.064564 2.407094 0.128902 21 1 0 0.948355 1.315388 2.340742 22 1 0 0.948343 -1.315362 2.340750 23 1 0 1.064561 -2.407083 0.128899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074115 0.8808360 0.6588398 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1019322996 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160170768183 A.U. after 9 cycles Convg = 0.8957D-08 -V/T = 0.9966 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 -0.000013680 0.000003865 0.000064337 2 6 -0.000013176 -0.000002214 0.000064819 3 6 -0.000031768 -0.000014077 -0.000055979 4 6 -0.000010702 -0.000001181 0.000005216 5 6 -0.000010588 0.000001017 0.000008746 6 6 -0.000031129 0.000013351 -0.000052801 7 8 0.000063518 -0.000001154 0.000021419 8 6 -0.000005928 -0.000027339 -0.000023070 9 6 -0.000004995 0.000026872 -0.000024917 10 6 0.000005265 0.000000385 -0.000009540 11 8 0.000017382 -0.000029463 0.000019049 12 6 0.000001164 0.000003133 -0.000001686 13 8 0.000018726 0.000028245 0.000015699 14 1 0.000005685 0.000001165 -0.000041773 15 1 0.000007001 -0.000002190 -0.000042625 16 1 0.000008164 -0.000004041 0.000011992 17 1 0.000007562 -0.000008631 0.000005997 18 1 0.000008792 0.000004493 0.000010176 19 1 0.000007181 0.000007875 0.000004527 20 1 -0.000020354 -0.000014966 -0.000001671 21 1 0.000006162 0.000001763 0.000011582 22 1 0.000006193 -0.000001593 0.000011047 23 1 -0.000020475 0.000014687 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064819 RMS 0.000022055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000075191 RMS 0.000016714 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.57D-06 DEPred=-2.65D-06 R= 9.70D-01 SS= 1.41D+00 RLast= 1.01D-02 DXNew= 2.5227D-01 3.0197D-02 Trust test= 9.70D-01 RLast= 1.01D-02 DXMaxT set to 1.50D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00416 0.00620 0.00820 0.01092 0.01292 Eigenvalues --- 0.01717 0.01960 0.02009 0.02613 0.03098 Eigenvalues --- 0.03230 0.03742 0.04237 0.04523 0.04615 Eigenvalues --- 0.04826 0.04860 0.05031 0.05200 0.05394 Eigenvalues --- 0.05667 0.06191 0.07511 0.07804 0.07872 Eigenvalues --- 0.07928 0.08141 0.08793 0.09387 0.10548 Eigenvalues --- 0.12248 0.15999 0.16009 0.16368 0.18661 Eigenvalues --- 0.20962 0.24680 0.24763 0.24913 0.24993 Eigenvalues --- 0.26660 0.27028 0.28926 0.28941 0.29298 Eigenvalues --- 0.29832 0.30825 0.31296 0.31460 0.31633 Eigenvalues --- 0.31634 0.31637 0.31639 0.31746 0.31753 Eigenvalues --- 0.34382 0.34394 0.39207 0.43996 0.44631 Eigenvalues --- 0.50417 0.95480 0.95851 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.07865195D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75114 0.12776 0.05636 0.06474 Iteration 1 RMS(Cart)= 0.00019141 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53963 0.00001 0.00000 0.00004 0.00004 2.53967 R2 2.83942 0.00007 0.00009 0.00009 0.00019 2.83960 R3 2.06670 0.00001 0.00000 0.00002 0.00002 2.06672 R4 2.83941 0.00008 0.00010 0.00009 0.00019 2.83960 R5 2.06670 0.00001 0.00000 0.00002 0.00002 2.06672 R6 2.90438 -0.00001 -0.00011 0.00006 -0.00005 2.90432 R7 2.90211 0.00007 0.00019 -0.00003 0.00017 2.90227 R8 2.11292 0.00001 0.00001 0.00002 0.00004 2.11295 R9 2.88444 0.00002 0.00002 -0.00002 0.00000 2.88444 R10 2.11512 -0.00001 0.00000 -0.00002 -0.00003 2.11510 R11 2.11511 0.00000 0.00001 -0.00001 0.00000 2.11511 R12 2.90438 -0.00001 -0.00010 0.00005 -0.00005 2.90433 R13 2.11511 -0.00001 0.00000 -0.00002 -0.00002 2.11509 R14 2.11512 0.00000 0.00001 -0.00001 0.00000 2.11512 R15 2.90210 0.00007 0.00019 -0.00002 0.00017 2.90227 R16 2.11292 0.00001 0.00001 0.00002 0.00004 2.11295 R17 2.64191 0.00004 0.00001 0.00005 0.00006 2.64197 R18 2.64190 0.00005 0.00001 0.00005 0.00006 2.64197 R19 2.92638 0.00003 -0.00004 0.00017 0.00013 2.92651 R20 2.85559 0.00006 0.00014 -0.00001 0.00013 2.85572 R21 2.11888 0.00004 -0.00009 0.00019 0.00009 2.11898 R22 2.85559 0.00006 0.00014 0.00000 0.00013 2.85572 R23 2.11888 0.00004 -0.00009 0.00019 0.00009 2.11898 R24 2.30504 0.00004 0.00001 0.00002 0.00003 2.30507 R25 2.30504 0.00004 0.00001 0.00002 0.00003 2.30507 A1 1.99448 -0.00001 -0.00002 -0.00002 -0.00003 1.99445 A2 2.19978 -0.00001 0.00000 -0.00002 -0.00002 2.19975 A3 2.08891 0.00001 0.00002 0.00004 0.00006 2.08897 A4 1.99448 -0.00001 -0.00002 -0.00002 -0.00003 1.99445 A5 2.19978 -0.00001 0.00000 -0.00002 -0.00003 2.19975 A6 2.08891 0.00001 0.00002 0.00004 0.00006 2.08897 A7 1.87442 -0.00001 0.00001 -0.00007 -0.00006 1.87436 A8 1.89648 0.00001 -0.00001 -0.00001 -0.00003 1.89645 A9 1.95942 0.00000 0.00002 -0.00002 0.00000 1.95942 A10 1.85986 0.00001 0.00003 0.00014 0.00016 1.86002 A11 1.94373 0.00000 -0.00005 -0.00009 -0.00014 1.94359 A12 1.92620 0.00000 0.00001 0.00006 0.00007 1.92626 A13 1.92044 0.00001 0.00001 0.00000 0.00001 1.92045 A14 1.91104 -0.00001 -0.00004 -0.00003 -0.00006 1.91097 A15 1.90123 -0.00001 0.00000 -0.00009 -0.00009 1.90114 A16 1.92712 0.00000 0.00000 0.00006 0.00006 1.92718 A17 1.92466 0.00001 0.00002 0.00004 0.00006 1.92472 A18 1.87870 0.00000 0.00001 0.00001 0.00002 1.87872 A19 1.92044 0.00001 0.00001 0.00000 0.00001 1.92045 A20 1.92713 0.00000 0.00000 0.00005 0.00005 1.92718 A21 1.92466 0.00001 0.00002 0.00004 0.00006 1.92472 A22 1.91105 -0.00001 -0.00003 -0.00004 -0.00007 1.91098 A23 1.90120 -0.00001 0.00000 -0.00007 -0.00008 1.90113 A24 1.87870 0.00000 0.00001 0.00001 0.00002 1.87872 A25 1.87441 -0.00001 0.00000 -0.00006 -0.00006 1.87435 A26 1.89648 0.00001 0.00000 -0.00003 -0.00003 1.89645 A27 1.95943 0.00000 0.00002 -0.00002 -0.00001 1.95942 A28 1.85987 0.00001 0.00003 0.00013 0.00016 1.86003 A29 1.94373 0.00000 -0.00005 -0.00009 -0.00013 1.94359 A30 1.92619 0.00000 0.00001 0.00007 0.00007 1.92626 A31 1.91333 -0.00001 -0.00002 -0.00002 -0.00004 1.91329 A32 1.91304 -0.00001 -0.00002 -0.00002 -0.00004 1.91301 A33 1.97916 0.00000 -0.00025 0.00011 -0.00014 1.97902 A34 1.91227 0.00001 0.00011 0.00006 0.00017 1.91244 A35 1.81700 0.00000 0.00000 -0.00003 -0.00003 1.81697 A36 1.94295 -0.00001 -0.00002 -0.00002 -0.00004 1.94290 A37 1.89826 0.00000 0.00017 -0.00010 0.00007 1.89833 A38 1.91305 -0.00001 -0.00002 -0.00002 -0.00004 1.91301 A39 1.97916 0.00000 -0.00025 0.00010 -0.00015 1.97901 A40 1.91225 0.00001 0.00010 0.00008 0.00018 1.91244 A41 1.81700 0.00000 0.00000 -0.00002 -0.00003 1.81697 A42 1.94296 -0.00001 -0.00001 -0.00004 -0.00005 1.94291 A43 1.89827 0.00000 0.00018 -0.00010 0.00007 1.89835 A44 1.93847 0.00001 0.00001 0.00003 0.00005 1.93852 A45 2.02120 -0.00001 0.00002 -0.00005 -0.00003 2.02116 A46 2.32324 0.00000 -0.00003 0.00002 -0.00001 2.32324 A47 1.93847 0.00000 0.00001 0.00003 0.00004 1.93852 A48 2.02120 -0.00001 0.00002 -0.00006 -0.00004 2.02117 A49 2.32324 0.00001 -0.00003 0.00003 -0.00001 2.32323 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.13541 0.00000 -0.00009 -0.00006 -0.00015 -3.13555 D3 3.13542 0.00000 0.00010 0.00004 0.00014 3.13555 D4 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D5 1.00616 0.00000 0.00000 0.00006 0.00006 1.00622 D6 -0.99930 0.00000 -0.00003 -0.00006 -0.00009 -0.99939 D7 -3.13477 -0.00001 -0.00005 -0.00011 -0.00016 -3.13493 D8 -2.12967 0.00000 -0.00009 0.00001 -0.00008 -2.12976 D9 2.14805 0.00000 -0.00012 -0.00011 -0.00023 2.14782 D10 0.01258 -0.00001 -0.00014 -0.00016 -0.00030 0.01229 D11 -1.00616 0.00000 0.00001 -0.00006 -0.00005 -1.00621 D12 0.99929 0.00000 0.00004 0.00006 0.00010 0.99939 D13 3.13476 0.00001 0.00005 0.00011 0.00017 3.13493 D14 2.12968 0.00000 0.00009 -0.00001 0.00008 2.12976 D15 -2.14805 0.00000 0.00012 0.00010 0.00023 -2.14782 D16 -0.01258 0.00001 0.00014 0.00016 0.00029 -0.01228 D17 0.96083 0.00001 -0.00001 0.00009 0.00008 0.96091 D18 3.08195 0.00001 -0.00003 0.00015 0.00012 3.08207 D19 -1.15098 0.00000 -0.00003 0.00009 0.00006 -1.15092 D20 -1.06889 0.00000 -0.00001 0.00007 0.00006 -1.06883 D21 1.05222 0.00000 -0.00003 0.00013 0.00010 1.05233 D22 3.10248 0.00000 -0.00004 0.00008 0.00004 3.10252 D23 3.11276 0.00000 -0.00001 -0.00004 -0.00004 3.11271 D24 -1.04931 0.00000 -0.00003 0.00002 -0.00001 -1.04932 D25 1.00094 -0.00001 -0.00004 -0.00003 -0.00007 1.00088 D26 -0.95089 0.00000 -0.00005 -0.00003 -0.00007 -0.95097 D27 1.07112 -0.00001 -0.00021 -0.00001 -0.00022 1.07090 D28 -3.08771 0.00000 -0.00009 -0.00002 -0.00010 -3.08782 D29 1.06402 -0.00001 -0.00003 -0.00005 -0.00007 1.06395 D30 3.08604 -0.00001 -0.00019 -0.00003 -0.00022 3.08582 D31 -1.07279 0.00000 -0.00007 -0.00004 -0.00010 -1.07290 D32 -3.10638 -0.00001 -0.00007 -0.00003 -0.00010 -3.10648 D33 -1.08437 -0.00001 -0.00024 -0.00001 -0.00025 -1.08462 D34 1.03998 0.00000 -0.00011 -0.00002 -0.00013 1.03985 D35 0.00004 0.00000 0.00002 -0.00004 -0.00002 0.00002 D36 2.11156 -0.00001 -0.00001 -0.00004 -0.00006 2.11150 D37 -2.09762 0.00000 0.00001 0.00003 0.00003 -2.09759 D38 -2.11145 0.00001 0.00006 -0.00004 0.00002 -2.11143 D39 0.00006 0.00000 0.00003 -0.00005 -0.00002 0.00004 D40 2.07407 0.00001 0.00005 0.00002 0.00007 2.07414 D41 2.09774 0.00000 0.00004 -0.00012 -0.00008 2.09766 D42 -2.07393 -0.00001 0.00000 -0.00013 -0.00012 -2.07406 D43 0.00007 0.00000 0.00003 -0.00006 -0.00003 0.00004 D44 -0.96089 -0.00001 -0.00003 -0.00004 -0.00006 -0.96095 D45 1.06883 0.00000 -0.00001 -0.00003 -0.00004 1.06879 D46 -3.11282 0.00000 -0.00002 0.00008 0.00007 -3.11275 D47 -3.08202 -0.00001 -0.00001 -0.00008 -0.00010 -3.08212 D48 -1.05230 0.00000 0.00000 -0.00008 -0.00008 -1.05237 D49 1.04924 0.00000 0.00000 0.00004 0.00004 1.04927 D50 1.15091 0.00000 0.00000 -0.00003 -0.00003 1.15087 D51 -3.10255 0.00000 0.00001 -0.00002 -0.00001 -3.10257 D52 -1.00102 0.00001 0.00001 0.00009 0.00010 -1.00092 D53 0.95087 0.00000 0.00002 0.00008 0.00010 0.95097 D54 -1.07114 0.00001 0.00019 0.00006 0.00025 -1.07089 D55 3.08769 0.00000 0.00006 0.00007 0.00013 3.08782 D56 -1.06404 0.00001 0.00001 0.00009 0.00010 -1.06394 D57 -3.08605 0.00001 0.00018 0.00007 0.00025 -3.08580 D58 1.07278 0.00000 0.00005 0.00008 0.00012 1.07291 D59 3.10637 0.00001 0.00005 0.00007 0.00012 3.10648 D60 1.08435 0.00001 0.00021 0.00006 0.00027 1.08462 D61 -1.04000 0.00000 0.00008 0.00006 0.00014 -1.03985 D62 0.03032 0.00000 -0.00007 0.00021 0.00014 0.03046 D63 -3.13312 0.00000 0.00009 0.00029 0.00037 -3.13275 D64 -0.03031 0.00000 0.00009 -0.00024 -0.00016 -0.03047 D65 3.13306 0.00000 -0.00005 -0.00017 -0.00022 3.13284 D66 0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00000 D67 2.12258 0.00000 -0.00029 0.00006 -0.00023 2.12235 D68 -2.11842 0.00000 -0.00009 -0.00010 -0.00018 -2.11860 D69 -2.12255 0.00000 0.00032 -0.00014 0.00019 -2.12236 D70 0.00001 0.00000 0.00002 -0.00005 -0.00003 -0.00001 D71 2.04220 0.00000 0.00022 -0.00020 0.00002 2.04222 D72 2.11847 0.00000 0.00013 0.00001 0.00014 2.11861 D73 -2.04215 0.00000 -0.00017 0.00010 -0.00008 -2.04223 D74 0.00003 0.00000 0.00003 -0.00006 -0.00003 0.00000 D75 -2.09607 0.00001 0.00019 -0.00011 0.00008 -2.09600 D76 1.07247 0.00000 -0.00001 -0.00020 -0.00021 1.07225 D77 -0.01802 0.00000 0.00003 -0.00009 -0.00006 -0.01809 D78 -3.13267 0.00000 -0.00017 -0.00019 -0.00035 -3.13302 D79 2.05495 -0.00001 0.00009 -0.00018 -0.00009 2.05486 D80 -1.05969 -0.00001 -0.00011 -0.00027 -0.00039 -1.06008 D81 2.09605 -0.00001 -0.00022 0.00018 -0.00003 2.09602 D82 -1.07240 0.00000 -0.00005 0.00009 0.00004 -1.07235 D83 0.01800 0.00000 -0.00006 0.00018 0.00011 0.01811 D84 3.13274 0.00000 0.00010 0.00009 0.00019 3.13293 D85 -2.05499 0.00001 -0.00013 0.00028 0.00015 -2.05484 D86 1.05975 0.00001 0.00004 0.00019 0.00023 1.05998 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000924 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-9.134018D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3439 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5026 -DE/DX = 0.0001 ! ! R3 R(1,22) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5026 -DE/DX = 0.0001 ! ! R5 R(2,21) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5369 -DE/DX = 0.0 ! ! R7 R(3,8) 1.5357 -DE/DX = 0.0001 ! ! R8 R(3,20) 1.1181 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5264 -DE/DX = 0.0 ! ! R10 R(4,16) 1.1193 -DE/DX = 0.0 ! ! R11 R(4,17) 1.1193 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5369 -DE/DX = 0.0 ! ! R13 R(5,18) 1.1193 -DE/DX = 0.0 ! ! R14 R(5,19) 1.1193 -DE/DX = 0.0 ! ! R15 R(6,9) 1.5357 -DE/DX = 0.0001 ! ! R16 R(6,23) 1.1181 -DE/DX = 0.0 ! ! R17 R(7,10) 1.398 -DE/DX = 0.0 ! ! R18 R(7,12) 1.398 -DE/DX = 0.0 ! ! R19 R(8,9) 1.5486 -DE/DX = 0.0 ! ! R20 R(8,10) 1.5111 -DE/DX = 0.0001 ! ! R21 R(8,14) 1.1213 -DE/DX = 0.0 ! ! R22 R(9,12) 1.5111 -DE/DX = 0.0001 ! ! R23 R(9,15) 1.1213 -DE/DX = 0.0 ! ! R24 R(10,11) 1.2198 -DE/DX = 0.0 ! ! R25 R(12,13) 1.2198 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.2753 -DE/DX = 0.0 ! ! A2 A(2,1,22) 126.0379 -DE/DX = 0.0 ! ! A3 A(6,1,22) 119.6859 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.2754 -DE/DX = 0.0 ! ! A5 A(1,2,21) 126.038 -DE/DX = 0.0 ! ! A6 A(3,2,21) 119.6857 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.3966 -DE/DX = 0.0 ! ! A8 A(2,3,8) 108.6603 -DE/DX = 0.0 ! ! A9 A(2,3,20) 112.2666 -DE/DX = 0.0 ! ! A10 A(4,3,8) 106.5619 -DE/DX = 0.0 ! ! A11 A(4,3,20) 111.3674 -DE/DX = 0.0 ! ! A12 A(8,3,20) 110.363 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.0333 -DE/DX = 0.0 ! ! A14 A(3,4,16) 109.4943 -DE/DX = 0.0 ! ! A15 A(3,4,17) 108.9322 -DE/DX = 0.0 ! ! A16 A(5,4,16) 110.4159 -DE/DX = 0.0 ! ! A17 A(5,4,17) 110.2751 -DE/DX = 0.0 ! ! A18 A(16,4,17) 107.6414 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.0331 -DE/DX = 0.0 ! ! A20 A(4,5,18) 110.4163 -DE/DX = 0.0 ! ! A21 A(4,5,19) 110.2751 -DE/DX = 0.0 ! ! A22 A(6,5,18) 109.4952 -DE/DX = 0.0 ! ! A23 A(6,5,19) 108.9309 -DE/DX = 0.0 ! ! A24 A(18,5,19) 107.6416 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.3957 -DE/DX = 0.0 ! ! A26 A(1,6,9) 108.6605 -DE/DX = 0.0 ! ! A27 A(1,6,23) 112.2671 -DE/DX = 0.0 ! ! A28 A(5,6,9) 106.5626 -DE/DX = 0.0 ! ! A29 A(5,6,23) 111.3673 -DE/DX = 0.0 ! ! A30 A(9,6,23) 110.3626 -DE/DX = 0.0 ! ! A31 A(10,7,12) 109.6257 -DE/DX = 0.0 ! ! A32 A(3,8,9) 109.6094 -DE/DX = 0.0 ! ! A33 A(3,8,10) 113.3975 -DE/DX = 0.0 ! ! A34 A(3,8,14) 109.5652 -DE/DX = 0.0 ! ! A35 A(9,8,10) 104.1065 -DE/DX = 0.0 ! ! A36 A(9,8,14) 111.3227 -DE/DX = 0.0 ! ! A37 A(10,8,14) 108.7623 -DE/DX = 0.0 ! ! A38 A(6,9,8) 109.6096 -DE/DX = 0.0 ! ! A39 A(6,9,12) 113.3974 -DE/DX = 0.0 ! ! A40 A(6,9,15) 109.5641 -DE/DX = 0.0 ! ! A41 A(8,9,12) 104.1062 -DE/DX = 0.0 ! ! A42 A(8,9,15) 111.3233 -DE/DX = 0.0 ! ! A43 A(12,9,15) 108.7631 -DE/DX = 0.0 ! ! A44 A(7,10,8) 111.0661 -DE/DX = 0.0 ! ! A45 A(7,10,11) 115.8061 -DE/DX = 0.0 ! ! A46 A(8,10,11) 133.1121 -DE/DX = 0.0 ! ! A47 A(7,12,9) 111.0664 -DE/DX = 0.0 ! ! A48 A(7,12,13) 115.8064 -DE/DX = 0.0 ! ! A49 A(9,12,13) 133.1116 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) -179.6456 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 179.6461 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.6489 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) -57.2556 -DE/DX = 0.0 ! ! D7 D(2,1,6,23) -179.6091 -DE/DX = 0.0 ! ! D8 D(22,1,6,5) -122.0212 -DE/DX = 0.0 ! ! D9 D(22,1,6,9) 123.0744 -DE/DX = 0.0 ! ! D10 D(22,1,6,23) 0.7209 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.6488 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 57.2552 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) 179.6088 -DE/DX = 0.0 ! ! D14 D(21,2,3,4) 122.0218 -DE/DX = 0.0 ! ! D15 D(21,2,3,8) -123.0742 -DE/DX = 0.0 ! ! D16 D(21,2,3,20) -0.7206 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 55.0515 -DE/DX = 0.0 ! ! D18 D(2,3,4,16) 176.5824 -DE/DX = 0.0 ! ! D19 D(2,3,4,17) -65.9465 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) -61.2429 -DE/DX = 0.0 ! ! D21 D(8,3,4,16) 60.288 -DE/DX = 0.0 ! ! D22 D(8,3,4,17) 177.7591 -DE/DX = 0.0 ! ! D23 D(20,3,4,5) 178.3479 -DE/DX = 0.0 ! ! D24 D(20,3,4,16) -60.1212 -DE/DX = 0.0 ! ! D25 D(20,3,4,17) 57.3498 -DE/DX = 0.0 ! ! D26 D(2,3,8,9) -54.4822 -DE/DX = 0.0 ! ! D27 D(2,3,8,10) 61.3709 -DE/DX = 0.0 ! ! D28 D(2,3,8,14) -176.9129 -DE/DX = 0.0 ! ! D29 D(4,3,8,9) 60.9641 -DE/DX = 0.0 ! ! D30 D(4,3,8,10) 176.8171 -DE/DX = 0.0 ! ! D31 D(4,3,8,14) -61.4666 -DE/DX = 0.0 ! ! D32 D(20,3,8,9) -177.9827 -DE/DX = 0.0 ! ! D33 D(20,3,8,10) -62.1297 -DE/DX = 0.0 ! ! D34 D(20,3,8,14) 59.5866 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0024 -DE/DX = 0.0 ! ! D36 D(3,4,5,18) 120.9832 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -120.185 -DE/DX = 0.0 ! ! D38 D(16,4,5,6) -120.9772 -DE/DX = 0.0 ! ! D39 D(16,4,5,18) 0.0036 -DE/DX = 0.0 ! ! D40 D(16,4,5,19) 118.8354 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) 120.1915 -DE/DX = 0.0 ! ! D42 D(17,4,5,18) -118.8277 -DE/DX = 0.0 ! ! D43 D(17,4,5,19) 0.0041 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -55.0549 -DE/DX = 0.0 ! ! D45 D(4,5,6,9) 61.2396 -DE/DX = 0.0 ! ! D46 D(4,5,6,23) -178.3513 -DE/DX = 0.0 ! ! D47 D(18,5,6,1) -176.5867 -DE/DX = 0.0 ! ! D48 D(18,5,6,9) -60.2922 -DE/DX = 0.0 ! ! D49 D(18,5,6,23) 60.1169 -DE/DX = 0.0 ! ! D50 D(19,5,6,1) 65.9422 -DE/DX = 0.0 ! ! D51 D(19,5,6,9) -177.7633 -DE/DX = 0.0 ! ! D52 D(19,5,6,23) -57.3541 -DE/DX = 0.0 ! ! D53 D(1,6,9,8) 54.4807 -DE/DX = 0.0 ! ! D54 D(1,6,9,12) -61.3721 -DE/DX = 0.0 ! ! D55 D(1,6,9,15) 176.9116 -DE/DX = 0.0 ! ! D56 D(5,6,9,8) -60.965 -DE/DX = 0.0 ! ! D57 D(5,6,9,12) -176.8177 -DE/DX = 0.0 ! ! D58 D(5,6,9,15) 61.4659 -DE/DX = 0.0 ! ! D59 D(23,6,9,8) 177.9817 -DE/DX = 0.0 ! ! D60 D(23,6,9,12) 62.1289 -DE/DX = 0.0 ! ! D61 D(23,6,9,15) -59.5874 -DE/DX = 0.0 ! ! D62 D(12,7,10,8) 1.7372 -DE/DX = 0.0 ! ! D63 D(12,7,10,11) -179.5148 -DE/DX = 0.0 ! ! D64 D(10,7,12,9) -1.7367 -DE/DX = 0.0 ! ! D65 D(10,7,12,13) 179.511 -DE/DX = 0.0 ! ! D66 D(3,8,9,6) 0.001 -DE/DX = 0.0 ! ! D67 D(3,8,9,12) 121.6149 -DE/DX = 0.0 ! ! D68 D(3,8,9,15) -121.3765 -DE/DX = 0.0 ! ! D69 D(10,8,9,6) -121.6132 -DE/DX = 0.0 ! ! D70 D(10,8,9,12) 0.0008 -DE/DX = 0.0 ! ! D71 D(10,8,9,15) 117.0094 -DE/DX = 0.0 ! ! D72 D(14,8,9,6) 121.3793 -DE/DX = 0.0 ! ! D73 D(14,8,9,12) -117.0068 -DE/DX = 0.0 ! ! D74 D(14,8,9,15) 0.0018 -DE/DX = 0.0 ! ! D75 D(3,8,10,7) -120.0962 -DE/DX = 0.0 ! ! D76 D(3,8,10,11) 61.4478 -DE/DX = 0.0 ! ! D77 D(9,8,10,7) -1.0326 -DE/DX = 0.0 ! ! D78 D(9,8,10,11) -179.4886 -DE/DX = 0.0 ! ! D79 D(14,8,10,7) 117.74 -DE/DX = 0.0 ! ! D80 D(14,8,10,11) -60.716 -DE/DX = 0.0 ! ! D81 D(6,9,12,7) 120.0949 -DE/DX = 0.0 ! ! D82 D(6,9,12,13) -61.4438 -DE/DX = 0.0 ! ! D83 D(8,9,12,7) 1.0312 -DE/DX = 0.0 ! ! D84 D(8,9,12,13) 179.4926 -DE/DX = 0.0 ! ! D85 D(15,9,12,7) -117.7423 -DE/DX = 0.0 ! ! D86 D(15,9,12,13) 60.7191 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333312 0.606746 0.003517 2 6 0 -0.333456 -0.737166 0.002705 3 6 0 -0.440793 -1.354062 -1.363157 4 6 0 -1.733991 -0.827042 -2.005065 5 6 0 -1.733852 0.699338 -2.004112 6 6 0 -0.440530 1.225316 -1.361601 7 8 0 2.838000 -0.064661 -1.410778 8 6 0 0.718865 -0.838257 -2.227796 9 6 0 0.719012 0.710317 -2.226872 10 6 0 2.080830 -1.207005 -1.686924 11 8 0 2.633345 -2.273930 -1.476571 12 6 0 2.081057 1.078154 -1.685579 13 8 0 2.633752 2.144725 -1.473904 14 1 0 0.621604 -1.245343 -3.268016 15 1 0 0.621796 1.118672 -3.266598 16 1 0 -1.817608 -1.216820 -3.050940 17 1 0 -2.610533 -1.215180 -1.427323 18 1 0 -1.817464 1.090442 -3.049488 19 1 0 -2.610284 1.086916 -1.425822 20 1 0 -0.430801 -2.471485 -1.325323 21 1 0 -0.269711 -1.381126 0.884367 22 1 0 -0.269429 1.249623 0.885959 23 1 0 -0.430304 2.342691 -1.322426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343912 0.000000 3 C 2.392512 1.502551 0.000000 4 C 2.837613 2.449635 1.536930 0.000000 5 C 2.449624 2.837599 2.509836 1.526380 0.000000 6 C 1.502555 2.392515 2.579378 2.509832 1.536930 7 O 3.536698 3.536712 3.523537 4.673061 4.673069 8 C 2.858997 2.468346 1.535729 2.462973 2.903455 9 C 2.468349 2.859005 2.520478 2.903428 2.462983 10 C 3.460544 2.984020 2.546574 3.846875 4.276278 11 O 4.392039 3.654013 3.210818 4.631028 5.309523 12 C 2.984032 3.460572 3.518431 4.276263 3.846881 13 O 3.653987 4.392038 4.659035 5.309492 4.631007 14 H 3.878791 3.444996 2.183803 2.705337 3.305663 15 H 3.444989 3.878787 3.296452 3.305602 2.705326 16 H 3.854638 3.428925 2.182445 1.119274 2.185069 17 H 3.248454 2.731036 2.175127 1.119269 2.183262 18 H 3.428923 3.854649 3.273307 2.185071 1.119270 19 H 2.730966 3.248371 3.266342 2.183265 1.119272 20 H 3.354225 2.186548 1.118108 2.205571 3.494684 21 H 2.175219 1.093653 2.254188 3.286327 3.849072 22 H 1.093653 2.175217 3.444861 3.849091 3.286314 23 H 2.186559 3.354232 3.696992 3.494682 2.205571 6 7 8 9 10 6 C 0.000000 7 O 3.523524 0.000000 8 C 2.520481 2.399313 0.000000 9 C 1.535727 2.399314 1.548574 0.000000 10 C 3.518420 1.398039 1.511114 2.412927 0.000000 11 O 4.659040 2.219703 2.508133 3.623997 1.219775 12 C 2.546570 1.398036 2.412923 1.511115 2.285159 13 O 3.210784 2.219705 3.623993 2.508130 3.403703 14 H 3.296468 3.123420 1.121265 2.217673 2.151897 15 H 2.183787 3.123444 2.217680 1.121265 3.167479 16 H 3.273261 5.068757 2.693432 3.290500 4.130189 17 H 3.266382 5.568706 3.444956 3.928446 4.698548 18 H 2.182453 5.068825 3.290597 2.693493 4.725626 19 H 2.175112 5.568676 3.928446 3.444956 5.228461 20 H 3.696991 4.060193 2.191717 3.501246 2.835129 21 H 3.444864 4.081500 3.310219 3.877050 3.488109 22 H 2.254194 4.081478 3.877040 3.310224 4.263622 23 H 1.118108 4.060167 3.501244 2.191710 4.363370 11 12 13 14 15 11 O 0.000000 12 C 3.403700 0.000000 13 O 4.418656 1.219776 0.000000 14 H 2.883465 3.167451 4.331297 0.000000 15 H 4.331314 2.151907 2.883487 2.364015 0.000000 16 H 4.838089 4.725538 5.796692 2.449019 3.384040 17 H 5.349920 5.228489 6.228456 3.719646 4.390644 18 H 5.796790 4.130238 4.838109 3.384184 2.449066 19 H 6.228444 4.698535 5.349877 4.390695 3.719651 20 H 3.074231 4.363387 5.542829 2.526863 4.214942 21 H 3.846929 4.263659 5.140347 4.249137 4.926894 22 H 5.140338 3.488122 3.846898 4.926896 4.249137 23 H 5.542824 2.835113 3.074178 4.214951 2.526844 16 17 18 19 20 16 H 0.000000 17 H 1.806893 0.000000 18 H 2.307263 2.928527 0.000000 19 H 2.928573 2.302096 1.806894 0.000000 20 H 2.544636 2.517923 4.193198 4.174022 0.000000 21 H 4.231977 3.294071 4.896877 4.111750 2.469324 22 H 4.896874 4.111849 4.231961 3.293996 4.331565 23 H 4.193148 4.174069 2.544618 2.517931 4.814177 21 22 23 21 H 0.000000 22 H 2.630750 0.000000 23 H 4.331575 2.469341 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994284 -0.671946 1.457583 2 6 0 0.994290 0.671966 1.457581 3 6 0 1.073889 1.289695 0.090198 4 6 0 2.353869 0.763194 -0.578085 5 6 0 2.353888 -0.763186 -0.578052 6 6 0 1.073891 -1.289683 0.090201 7 8 0 -2.205080 -0.000014 0.108208 8 6 0 -0.102995 0.774292 -0.751090 9 6 0 -0.102984 -0.774282 -0.751099 10 6 0 -1.453761 1.142575 -0.182525 11 8 0 -2.001999 2.209316 0.039619 12 6 0 -1.453753 -1.142585 -0.182556 13 8 0 -2.001952 -2.209340 0.039624 14 1 0 -0.026857 1.182014 -1.792820 15 1 0 -0.026807 -1.182001 -1.792827 16 1 0 2.416254 1.153611 -1.625204 17 1 0 3.241897 1.151075 -0.017979 18 1 0 2.416348 -1.153652 -1.625143 19 1 0 3.241886 -1.151022 -0.017865 20 1 0 1.064564 2.407094 0.128902 21 1 0 0.948355 1.315388 2.340742 22 1 0 0.948343 -1.315362 2.340750 23 1 0 1.064561 -2.407083 0.128899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074115 0.8808360 0.6588398 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59083 -1.48411 -1.45154 -1.37194 -1.21486 Alpha occ. eigenvalues -- -1.21130 -1.18016 -0.97682 -0.89922 -0.86081 Alpha occ. eigenvalues -- -0.84865 -0.79906 -0.69274 -0.68468 -0.66532 Alpha occ. eigenvalues -- -0.64925 -0.62799 -0.60256 -0.58586 -0.56479 Alpha occ. eigenvalues -- -0.55565 -0.54857 -0.53323 -0.51259 -0.51241 Alpha occ. eigenvalues -- -0.51031 -0.48048 -0.46137 -0.45792 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42468 -0.42098 -0.38708 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03643 0.05673 0.07830 Alpha virt. eigenvalues -- 0.09019 0.09331 0.09996 0.11506 0.11969 Alpha virt. eigenvalues -- 0.12370 0.12457 0.12554 0.12976 0.13514 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14622 0.15556 0.15687 Alpha virt. eigenvalues -- 0.16055 0.16386 0.16519 0.18180 0.18996 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167219 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167221 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067334 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155994 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.155995 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067336 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.245494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.137626 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137628 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.692896 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.254961 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.692896 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.254962 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859787 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859788 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.913105 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.902585 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913103 19 H 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.902585 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.876658 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.849085 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.849084 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876657 Mulliken atomic charges: 1 1 C -0.167219 2 C -0.167221 3 C -0.067334 4 C -0.155994 5 C -0.155995 6 C -0.067336 7 O -0.245494 8 C -0.137626 9 C -0.137628 10 C 0.307104 11 O -0.254961 12 C 0.307104 13 O -0.254962 14 H 0.140213 15 H 0.140212 16 H 0.086895 17 H 0.097415 18 H 0.086897 19 H 0.097415 20 H 0.123342 21 H 0.150915 22 H 0.150916 23 H 0.123343 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016304 2 C -0.016306 3 C 0.056008 4 C 0.028316 5 C 0.028317 6 C 0.056007 7 O -0.245494 8 C 0.002586 9 C 0.002585 10 C 0.307104 11 O -0.254961 12 C 0.307104 13 O -0.254962 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2982 Y= 0.0001 Z= -1.7622 Tot= 5.5836 N-N= 4.731019322996D+02 E-N=-8.478873454776D+02 KE=-4.736052305168D+01 1|1|UNPC-CHWS-276|FOpt|RAM1|ZDO|C10H10O3|LKB110|05-Feb-2013|0||# opt f req am1 geom=connectivity||TS1_IRC_minimise||0,1|C,-0.333311666,0.6067 456649,0.0035169617|C,-0.3334561005,-0.7371664909,0.0027048631|C,-0.44 07933934,-1.3540618657,-1.3631567747|C,-1.7339907039,-0.8270419543,-2. 0050648483|C,-1.7338518287,0.6993379153,-2.0041120052|C,-0.4405302438, 1.2253155504,-1.3616005267|O,2.8380001275,-0.0646607903,-1.410777732|C ,0.7188650643,-0.8382571251,-2.2277957187|C,0.7190121932,0.7103166672, -2.2268720693|C,2.0808302147,-1.2070051923,-1.6869242027|O,2.633345388 2,-2.2739301077,-1.4765707509|C,2.0810566893,1.0781537032,-1.685578948 1|O,2.6337516782,2.1447251318,-1.473904162|H,0.6216039667,-1.245342634 4,-3.2680158738|H,0.6217963215,1.1186721619,-3.2665979274|H,-1.8176083 507,-1.2168201608,-3.0509402352|H,-2.6105332978,-1.215180189,-1.427323 4735|H,-1.8174641225,1.0904424012,-3.04948798|H,-2.6102840116,1.086915 724,-1.4258224764|H,-0.4308010705,-2.4714849878,-1.3253226666|H,-0.269 7109796,-1.3811261693,0.8843672198|H,-0.2694292089,1.2496232625,0.8859 591229|H,-0.4303038056,2.3426907052,-1.322426296||Version=EM64W-G09Rev C.01|State=1-A|HF=-0.1601708|RMSD=8.957e-009|RMSF=2.205e-005|Dipole=-2 .0980821,0.0005838,-0.6509397|PG=C01 [X(C10H10O3)]||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 19:22:07 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\2nd diels alder\EXO TS\TS1_IRC_minimise.chk ---------------- TS1_IRC_minimise ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.333311666,0.6067456649,0.0035169617 C,0,-0.3334561005,-0.7371664909,0.0027048631 C,0,-0.4407933934,-1.3540618657,-1.3631567747 C,0,-1.7339907039,-0.8270419543,-2.0050648483 C,0,-1.7338518287,0.6993379153,-2.0041120052 C,0,-0.4405302438,1.2253155504,-1.3616005267 O,0,2.8380001275,-0.0646607903,-1.410777732 C,0,0.7188650643,-0.8382571251,-2.2277957187 C,0,0.7190121932,0.7103166672,-2.2268720693 C,0,2.0808302147,-1.2070051923,-1.6869242027 O,0,2.6333453882,-2.2739301077,-1.4765707509 C,0,2.0810566893,1.0781537032,-1.6855789481 O,0,2.6337516782,2.1447251318,-1.473904162 H,0,0.6216039667,-1.2453426344,-3.2680158738 H,0,0.6217963215,1.1186721619,-3.2665979274 H,0,-1.8176083507,-1.2168201608,-3.0509402352 H,0,-2.6105332978,-1.215180189,-1.4273234735 H,0,-1.8174641225,1.0904424012,-3.04948798 H,0,-2.6102840116,1.086915724,-1.4258224764 H,0,-0.4308010705,-2.4714849878,-1.3253226666 H,0,-0.2697109796,-1.3811261693,0.8843672198 H,0,-0.2694292089,1.2496232625,0.8859591229 H,0,-0.4303038056,2.3426907052,-1.322426296 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3439 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5026 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5026 calculate D2E/DX2 analytically ! ! R5 R(2,21) 1.0937 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5369 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.5357 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.1181 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5264 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.1193 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.1193 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5369 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.1193 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.1193 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.5357 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.1181 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.398 calculate D2E/DX2 analytically ! ! R18 R(7,12) 1.398 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.5486 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.5111 calculate D2E/DX2 analytically ! ! R21 R(8,14) 1.1213 calculate D2E/DX2 analytically ! ! R22 R(9,12) 1.5111 calculate D2E/DX2 analytically ! ! R23 R(9,15) 1.1213 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.2198 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.2198 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.2753 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 126.0379 calculate D2E/DX2 analytically ! ! A3 A(6,1,22) 119.6859 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.2754 calculate D2E/DX2 analytically ! ! A5 A(1,2,21) 126.038 calculate D2E/DX2 analytically ! ! A6 A(3,2,21) 119.6857 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.3966 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 108.6603 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 112.2666 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 106.5619 calculate D2E/DX2 analytically ! ! A11 A(4,3,20) 111.3674 calculate D2E/DX2 analytically ! ! A12 A(8,3,20) 110.363 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.0333 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 109.4943 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 108.9322 calculate D2E/DX2 analytically ! ! A16 A(5,4,16) 110.4159 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 110.2751 calculate D2E/DX2 analytically ! ! A18 A(16,4,17) 107.6414 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.0331 calculate D2E/DX2 analytically ! ! A20 A(4,5,18) 110.4163 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 110.2751 calculate D2E/DX2 analytically ! ! A22 A(6,5,18) 109.4952 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 108.9309 calculate D2E/DX2 analytically ! ! A24 A(18,5,19) 107.6416 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.3957 calculate D2E/DX2 analytically ! ! A26 A(1,6,9) 108.6605 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 112.2671 calculate D2E/DX2 analytically ! ! A28 A(5,6,9) 106.5626 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 111.3673 calculate D2E/DX2 analytically ! ! A30 A(9,6,23) 110.3626 calculate D2E/DX2 analytically ! ! A31 A(10,7,12) 109.6257 calculate D2E/DX2 analytically ! ! A32 A(3,8,9) 109.6094 calculate D2E/DX2 analytically ! ! A33 A(3,8,10) 113.3975 calculate D2E/DX2 analytically ! ! A34 A(3,8,14) 109.5652 calculate D2E/DX2 analytically ! ! A35 A(9,8,10) 104.1065 calculate D2E/DX2 analytically ! ! A36 A(9,8,14) 111.3227 calculate D2E/DX2 analytically ! ! A37 A(10,8,14) 108.7623 calculate D2E/DX2 analytically ! ! A38 A(6,9,8) 109.6096 calculate D2E/DX2 analytically ! ! A39 A(6,9,12) 113.3974 calculate D2E/DX2 analytically ! ! A40 A(6,9,15) 109.5641 calculate D2E/DX2 analytically ! ! A41 A(8,9,12) 104.1062 calculate D2E/DX2 analytically ! ! A42 A(8,9,15) 111.3233 calculate D2E/DX2 analytically ! ! A43 A(12,9,15) 108.7631 calculate D2E/DX2 analytically ! ! A44 A(7,10,8) 111.0661 calculate D2E/DX2 analytically ! ! A45 A(7,10,11) 115.8061 calculate D2E/DX2 analytically ! ! A46 A(8,10,11) 133.1121 calculate D2E/DX2 analytically ! ! A47 A(7,12,9) 111.0664 calculate D2E/DX2 analytically ! ! A48 A(7,12,13) 115.8064 calculate D2E/DX2 analytically ! ! A49 A(9,12,13) 133.1116 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0006 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,21) -179.6456 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 179.6461 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,21) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 57.6489 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) -57.2556 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,23) -179.6091 calculate D2E/DX2 analytically ! ! D8 D(22,1,6,5) -122.0212 calculate D2E/DX2 analytically ! ! D9 D(22,1,6,9) 123.0744 calculate D2E/DX2 analytically ! ! D10 D(22,1,6,23) 0.7209 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.6488 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 57.2552 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) 179.6088 calculate D2E/DX2 analytically ! ! D14 D(21,2,3,4) 122.0218 calculate D2E/DX2 analytically ! ! D15 D(21,2,3,8) -123.0742 calculate D2E/DX2 analytically ! ! D16 D(21,2,3,20) -0.7206 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 55.0515 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,16) 176.5824 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,17) -65.9465 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,5) -61.2429 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,16) 60.288 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,17) 177.7591 calculate D2E/DX2 analytically ! ! D23 D(20,3,4,5) 178.3479 calculate D2E/DX2 analytically ! ! D24 D(20,3,4,16) -60.1212 calculate D2E/DX2 analytically ! ! D25 D(20,3,4,17) 57.3498 calculate D2E/DX2 analytically ! ! D26 D(2,3,8,9) -54.4822 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,10) 61.3709 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,14) -176.9129 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,9) 60.9641 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,10) 176.8171 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,14) -61.4666 calculate D2E/DX2 analytically ! ! D32 D(20,3,8,9) -177.9827 calculate D2E/DX2 analytically ! ! D33 D(20,3,8,10) -62.1297 calculate D2E/DX2 analytically ! ! D34 D(20,3,8,14) 59.5866 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0024 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,18) 120.9832 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) -120.185 calculate D2E/DX2 analytically ! ! D38 D(16,4,5,6) -120.9772 calculate D2E/DX2 analytically ! ! D39 D(16,4,5,18) 0.0036 calculate D2E/DX2 analytically ! ! D40 D(16,4,5,19) 118.8354 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,6) 120.1915 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,18) -118.8277 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,19) 0.0041 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -55.0549 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,9) 61.2396 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,23) -178.3513 calculate D2E/DX2 analytically ! ! D47 D(18,5,6,1) -176.5867 calculate D2E/DX2 analytically ! ! D48 D(18,5,6,9) -60.2922 calculate D2E/DX2 analytically ! ! D49 D(18,5,6,23) 60.1169 calculate D2E/DX2 analytically ! ! D50 D(19,5,6,1) 65.9422 calculate D2E/DX2 analytically ! ! D51 D(19,5,6,9) -177.7633 calculate D2E/DX2 analytically ! ! D52 D(19,5,6,23) -57.3541 calculate D2E/DX2 analytically ! ! D53 D(1,6,9,8) 54.4807 calculate D2E/DX2 analytically ! ! D54 D(1,6,9,12) -61.3721 calculate D2E/DX2 analytically ! ! D55 D(1,6,9,15) 176.9116 calculate D2E/DX2 analytically ! ! D56 D(5,6,9,8) -60.965 calculate D2E/DX2 analytically ! ! D57 D(5,6,9,12) -176.8177 calculate D2E/DX2 analytically ! ! D58 D(5,6,9,15) 61.4659 calculate D2E/DX2 analytically ! ! D59 D(23,6,9,8) 177.9817 calculate D2E/DX2 analytically ! ! D60 D(23,6,9,12) 62.1289 calculate D2E/DX2 analytically ! ! D61 D(23,6,9,15) -59.5874 calculate D2E/DX2 analytically ! ! D62 D(12,7,10,8) 1.7372 calculate D2E/DX2 analytically ! ! D63 D(12,7,10,11) -179.5148 calculate D2E/DX2 analytically ! ! D64 D(10,7,12,9) -1.7367 calculate D2E/DX2 analytically ! ! D65 D(10,7,12,13) 179.511 calculate D2E/DX2 analytically ! ! D66 D(3,8,9,6) 0.001 calculate D2E/DX2 analytically ! ! D67 D(3,8,9,12) 121.6149 calculate D2E/DX2 analytically ! ! D68 D(3,8,9,15) -121.3765 calculate D2E/DX2 analytically ! ! D69 D(10,8,9,6) -121.6132 calculate D2E/DX2 analytically ! ! D70 D(10,8,9,12) 0.0008 calculate D2E/DX2 analytically ! ! D71 D(10,8,9,15) 117.0094 calculate D2E/DX2 analytically ! ! D72 D(14,8,9,6) 121.3793 calculate D2E/DX2 analytically ! ! D73 D(14,8,9,12) -117.0068 calculate D2E/DX2 analytically ! ! D74 D(14,8,9,15) 0.0018 calculate D2E/DX2 analytically ! ! D75 D(3,8,10,7) -120.0962 calculate D2E/DX2 analytically ! ! D76 D(3,8,10,11) 61.4478 calculate D2E/DX2 analytically ! ! D77 D(9,8,10,7) -1.0326 calculate D2E/DX2 analytically ! ! D78 D(9,8,10,11) -179.4886 calculate D2E/DX2 analytically ! ! D79 D(14,8,10,7) 117.74 calculate D2E/DX2 analytically ! ! D80 D(14,8,10,11) -60.716 calculate D2E/DX2 analytically ! ! D81 D(6,9,12,7) 120.0949 calculate D2E/DX2 analytically ! ! D82 D(6,9,12,13) -61.4438 calculate D2E/DX2 analytically ! ! D83 D(8,9,12,7) 1.0312 calculate D2E/DX2 analytically ! ! D84 D(8,9,12,13) 179.4926 calculate D2E/DX2 analytically ! ! D85 D(15,9,12,7) -117.7423 calculate D2E/DX2 analytically ! ! D86 D(15,9,12,13) 60.7191 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 -0.333312 0.606746 0.003517 2 6 0 -0.333456 -0.737166 0.002705 3 6 0 -0.440793 -1.354062 -1.363157 4 6 0 -1.733991 -0.827042 -2.005065 5 6 0 -1.733852 0.699338 -2.004112 6 6 0 -0.440530 1.225316 -1.361601 7 8 0 2.838000 -0.064661 -1.410778 8 6 0 0.718865 -0.838257 -2.227796 9 6 0 0.719012 0.710317 -2.226872 10 6 0 2.080830 -1.207005 -1.686924 11 8 0 2.633345 -2.273930 -1.476571 12 6 0 2.081057 1.078154 -1.685579 13 8 0 2.633752 2.144725 -1.473904 14 1 0 0.621604 -1.245343 -3.268016 15 1 0 0.621796 1.118672 -3.266598 16 1 0 -1.817608 -1.216820 -3.050940 17 1 0 -2.610533 -1.215180 -1.427323 18 1 0 -1.817464 1.090442 -3.049488 19 1 0 -2.610284 1.086916 -1.425822 20 1 0 -0.430801 -2.471485 -1.325323 21 1 0 -0.269711 -1.381126 0.884367 22 1 0 -0.269429 1.249623 0.885959 23 1 0 -0.430304 2.342691 -1.322426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343912 0.000000 3 C 2.392512 1.502551 0.000000 4 C 2.837613 2.449635 1.536930 0.000000 5 C 2.449624 2.837599 2.509836 1.526380 0.000000 6 C 1.502555 2.392515 2.579378 2.509832 1.536930 7 O 3.536698 3.536712 3.523537 4.673061 4.673069 8 C 2.858997 2.468346 1.535729 2.462973 2.903455 9 C 2.468349 2.859005 2.520478 2.903428 2.462983 10 C 3.460544 2.984020 2.546574 3.846875 4.276278 11 O 4.392039 3.654013 3.210818 4.631028 5.309523 12 C 2.984032 3.460572 3.518431 4.276263 3.846881 13 O 3.653987 4.392038 4.659035 5.309492 4.631007 14 H 3.878791 3.444996 2.183803 2.705337 3.305663 15 H 3.444989 3.878787 3.296452 3.305602 2.705326 16 H 3.854638 3.428925 2.182445 1.119274 2.185069 17 H 3.248454 2.731036 2.175127 1.119269 2.183262 18 H 3.428923 3.854649 3.273307 2.185071 1.119270 19 H 2.730966 3.248371 3.266342 2.183265 1.119272 20 H 3.354225 2.186548 1.118108 2.205571 3.494684 21 H 2.175219 1.093653 2.254188 3.286327 3.849072 22 H 1.093653 2.175217 3.444861 3.849091 3.286314 23 H 2.186559 3.354232 3.696992 3.494682 2.205571 6 7 8 9 10 6 C 0.000000 7 O 3.523524 0.000000 8 C 2.520481 2.399313 0.000000 9 C 1.535727 2.399314 1.548574 0.000000 10 C 3.518420 1.398039 1.511114 2.412927 0.000000 11 O 4.659040 2.219703 2.508133 3.623997 1.219775 12 C 2.546570 1.398036 2.412923 1.511115 2.285159 13 O 3.210784 2.219705 3.623993 2.508130 3.403703 14 H 3.296468 3.123420 1.121265 2.217673 2.151897 15 H 2.183787 3.123444 2.217680 1.121265 3.167479 16 H 3.273261 5.068757 2.693432 3.290500 4.130189 17 H 3.266382 5.568706 3.444956 3.928446 4.698548 18 H 2.182453 5.068825 3.290597 2.693493 4.725626 19 H 2.175112 5.568676 3.928446 3.444956 5.228461 20 H 3.696991 4.060193 2.191717 3.501246 2.835129 21 H 3.444864 4.081500 3.310219 3.877050 3.488109 22 H 2.254194 4.081478 3.877040 3.310224 4.263622 23 H 1.118108 4.060167 3.501244 2.191710 4.363370 11 12 13 14 15 11 O 0.000000 12 C 3.403700 0.000000 13 O 4.418656 1.219776 0.000000 14 H 2.883465 3.167451 4.331297 0.000000 15 H 4.331314 2.151907 2.883487 2.364015 0.000000 16 H 4.838089 4.725538 5.796692 2.449019 3.384040 17 H 5.349920 5.228489 6.228456 3.719646 4.390644 18 H 5.796790 4.130238 4.838109 3.384184 2.449066 19 H 6.228444 4.698535 5.349877 4.390695 3.719651 20 H 3.074231 4.363387 5.542829 2.526863 4.214942 21 H 3.846929 4.263659 5.140347 4.249137 4.926894 22 H 5.140338 3.488122 3.846898 4.926896 4.249137 23 H 5.542824 2.835113 3.074178 4.214951 2.526844 16 17 18 19 20 16 H 0.000000 17 H 1.806893 0.000000 18 H 2.307263 2.928527 0.000000 19 H 2.928573 2.302096 1.806894 0.000000 20 H 2.544636 2.517923 4.193198 4.174022 0.000000 21 H 4.231977 3.294071 4.896877 4.111750 2.469324 22 H 4.896874 4.111849 4.231961 3.293996 4.331565 23 H 4.193148 4.174069 2.544618 2.517931 4.814177 21 22 23 21 H 0.000000 22 H 2.630750 0.000000 23 H 4.331575 2.469341 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994284 -0.671946 1.457583 2 6 0 0.994290 0.671966 1.457581 3 6 0 1.073889 1.289695 0.090198 4 6 0 2.353869 0.763194 -0.578085 5 6 0 2.353888 -0.763186 -0.578052 6 6 0 1.073891 -1.289683 0.090201 7 8 0 -2.205080 -0.000014 0.108208 8 6 0 -0.102995 0.774292 -0.751090 9 6 0 -0.102984 -0.774282 -0.751099 10 6 0 -1.453761 1.142575 -0.182525 11 8 0 -2.001999 2.209316 0.039619 12 6 0 -1.453753 -1.142585 -0.182556 13 8 0 -2.001952 -2.209340 0.039624 14 1 0 -0.026857 1.182014 -1.792820 15 1 0 -0.026807 -1.182001 -1.792827 16 1 0 2.416254 1.153611 -1.625204 17 1 0 3.241897 1.151075 -0.017979 18 1 0 2.416348 -1.153652 -1.625143 19 1 0 3.241886 -1.151022 -0.017865 20 1 0 1.064564 2.407094 0.128902 21 1 0 0.948355 1.315388 2.340742 22 1 0 0.948343 -1.315362 2.340750 23 1 0 1.064561 -2.407083 0.128899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074115 0.8808360 0.6588398 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1019322996 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\2nd diels alder\EXO TS\TS1_IRC_minimise.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160170768184 A.U. after 2 cycles Convg = 0.1735D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.07D-03 Max=2.68D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-04 Max=4.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=3.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-06 Max=5.22D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.02D-07 Max=5.95D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.89D-08 Max=5.31D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.14D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.25D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59083 -1.48411 -1.45154 -1.37194 -1.21486 Alpha occ. eigenvalues -- -1.21130 -1.18016 -0.97682 -0.89922 -0.86081 Alpha occ. eigenvalues -- -0.84865 -0.79906 -0.69274 -0.68468 -0.66532 Alpha occ. eigenvalues -- -0.64925 -0.62799 -0.60256 -0.58586 -0.56479 Alpha occ. eigenvalues -- -0.55565 -0.54857 -0.53323 -0.51259 -0.51241 Alpha occ. eigenvalues -- -0.51031 -0.48048 -0.46137 -0.45792 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42468 -0.42098 -0.38708 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03643 0.05673 0.07830 Alpha virt. eigenvalues -- 0.09019 0.09331 0.09996 0.11506 0.11969 Alpha virt. eigenvalues -- 0.12370 0.12457 0.12554 0.12976 0.13514 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14622 0.15556 0.15687 Alpha virt. eigenvalues -- 0.16055 0.16386 0.16519 0.18180 0.18996 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167219 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167221 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067334 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155994 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.155995 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067336 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.245494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.137626 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137628 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.692896 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.254961 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.692896 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.254962 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859787 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859788 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.913105 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.902585 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913103 19 H 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.902585 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.876658 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.849085 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.849084 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876657 Mulliken atomic charges: 1 1 C -0.167219 2 C -0.167221 3 C -0.067334 4 C -0.155994 5 C -0.155995 6 C -0.067336 7 O -0.245494 8 C -0.137626 9 C -0.137628 10 C 0.307104 11 O -0.254961 12 C 0.307104 13 O -0.254962 14 H 0.140213 15 H 0.140212 16 H 0.086895 17 H 0.097415 18 H 0.086897 19 H 0.097415 20 H 0.123342 21 H 0.150915 22 H 0.150916 23 H 0.123343 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016304 2 C -0.016306 3 C 0.056008 4 C 0.028316 5 C 0.028317 6 C 0.056007 7 O -0.245494 8 C 0.002586 9 C 0.002585 10 C 0.307104 11 O -0.254961 12 C 0.307104 13 O -0.254962 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.149900 2 C -0.149904 3 C 0.035340 4 C -0.049203 5 C -0.049205 6 C 0.035338 7 O -0.909285 8 C -0.162014 9 C -0.162016 10 C 1.132674 11 O -0.714844 12 C 1.132672 13 O -0.714843 14 H 0.089729 15 H 0.089730 16 H 0.030812 17 H 0.041463 18 H 0.030815 19 H 0.041462 20 H 0.066112 21 H 0.134483 22 H 0.134482 23 H 0.066113 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015418 2 C -0.015422 3 C 0.101452 4 C 0.023072 5 C 0.023072 6 C 0.101451 7 O -0.909285 8 C -0.072285 9 C -0.072286 10 C 1.132674 11 O -0.714844 12 C 1.132672 13 O -0.714843 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2982 Y= 0.0001 Z= -1.7622 Tot= 5.5836 N-N= 4.731019322996D+02 E-N=-8.478873454610D+02 KE=-4.736052305229D+01 Exact polarizability: 74.672 0.000 110.200 -6.203 0.000 64.084 Approx polarizability: 49.484 0.000 94.298 -5.569 0.000 45.019 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 --- -4.9303 -4.0490 -3.3054 -0.0034 0.0475 0.1101 Low frequencies --- 72.1115 148.1370 167.3502 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 -- 72.1114 148.1370 167.3502 Red. masses -- 5.1658 9.0562 7.5964 Frc consts -- 0.0158 0.1171 0.1253 IR Inten -- 0.1397 4.9419 0.9080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.18 0.07 0.22 0.00 0.08 -0.24 0.00 -0.09 2 6 0.04 0.18 -0.07 0.22 0.00 0.08 -0.24 0.00 -0.09 3 6 0.04 0.04 -0.13 0.05 0.00 0.07 -0.04 0.00 -0.08 4 6 0.00 -0.07 -0.12 -0.01 0.00 -0.06 0.03 0.00 0.07 5 6 0.00 -0.07 0.12 -0.01 0.00 -0.06 0.03 0.00 0.07 6 6 -0.04 0.04 0.13 0.05 0.00 0.07 -0.04 0.00 -0.08 7 8 0.00 -0.05 0.00 0.05 0.00 0.26 0.23 0.00 0.46 8 6 -0.02 -0.02 -0.02 0.00 0.00 0.15 0.00 0.00 -0.15 9 6 0.02 -0.02 0.02 0.00 0.00 0.15 0.00 0.00 -0.15 10 6 0.02 -0.04 0.09 -0.04 0.00 0.05 0.07 0.00 0.04 11 8 0.07 -0.05 0.25 -0.21 0.00 -0.35 0.04 0.01 -0.08 12 6 -0.02 -0.04 -0.09 -0.04 0.00 0.05 0.07 0.00 0.04 13 8 -0.07 -0.05 -0.25 -0.21 0.00 -0.35 0.04 -0.01 -0.08 14 1 -0.12 -0.05 -0.04 0.00 -0.02 0.13 -0.03 0.03 -0.13 15 1 0.12 -0.05 0.04 0.00 0.02 0.13 -0.03 -0.03 -0.13 16 1 -0.06 -0.24 -0.18 -0.13 0.00 -0.07 0.15 0.00 0.08 17 1 0.03 0.02 -0.23 0.04 0.00 -0.16 -0.04 0.00 0.18 18 1 0.06 -0.24 0.18 -0.13 0.00 -0.07 0.15 0.00 0.08 19 1 -0.03 0.02 0.23 0.04 0.00 -0.16 -0.04 0.00 0.18 20 1 0.07 0.04 -0.25 0.05 0.00 0.08 -0.04 0.00 -0.09 21 1 0.07 0.28 -0.13 0.35 0.00 0.09 -0.39 0.00 -0.09 22 1 -0.07 0.28 0.13 0.35 0.00 0.09 -0.39 0.00 -0.09 23 1 -0.07 0.04 0.25 0.05 0.00 0.08 -0.04 0.00 -0.09 4 5 6 A A A Frequencies -- 196.1123 252.6712 340.6938 Red. masses -- 3.8694 2.0169 5.4376 Frc consts -- 0.0877 0.0759 0.3719 IR Inten -- 1.2749 1.3268 11.8224 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.01 0.00 0.08 0.01 0.04 0.00 -0.10 2 6 -0.08 0.03 -0.01 0.00 0.08 -0.01 0.04 0.00 -0.10 3 6 -0.09 0.01 -0.02 0.04 0.02 -0.03 0.07 0.00 -0.10 4 6 0.01 0.13 0.10 0.09 -0.07 0.12 0.19 0.00 0.10 5 6 -0.01 0.13 -0.10 -0.09 -0.07 -0.12 0.19 0.00 0.10 6 6 0.09 0.01 0.02 -0.04 0.02 0.03 0.07 0.00 -0.10 7 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.03 8 6 0.01 -0.13 -0.07 0.01 0.03 0.00 0.01 0.02 -0.03 9 6 -0.01 -0.13 0.07 -0.01 0.03 0.00 0.01 -0.02 -0.03 10 6 0.05 -0.05 -0.04 0.00 0.00 0.01 -0.02 0.01 0.01 11 8 0.20 0.01 0.04 -0.07 -0.03 0.01 -0.26 -0.13 0.09 12 6 -0.05 -0.05 0.04 0.00 0.00 -0.01 -0.02 -0.01 0.01 13 8 -0.20 0.01 -0.04 0.07 -0.03 -0.01 -0.26 0.13 0.09 14 1 0.04 -0.23 -0.10 0.00 0.03 0.00 -0.05 0.00 -0.04 15 1 -0.04 -0.23 0.10 0.00 0.03 0.00 -0.05 0.00 -0.04 16 1 0.19 0.28 0.17 0.37 0.10 0.21 0.42 0.01 0.13 17 1 -0.08 0.04 0.31 0.02 -0.29 0.39 0.07 -0.01 0.31 18 1 -0.19 0.28 -0.17 -0.37 0.10 -0.21 0.42 -0.01 0.13 19 1 0.08 0.04 -0.31 -0.02 -0.29 -0.39 0.07 0.01 0.31 20 1 -0.22 0.01 -0.05 0.09 0.02 -0.09 0.09 0.00 -0.13 21 1 -0.17 0.04 -0.02 0.00 0.10 -0.02 0.03 0.00 -0.10 22 1 0.17 0.04 0.02 0.00 0.10 0.02 0.03 0.00 -0.10 23 1 0.22 0.01 0.05 -0.09 0.02 0.09 0.09 0.00 -0.13 7 8 9 A A A Frequencies -- 382.6604 404.2839 451.3853 Red. masses -- 3.8258 2.7570 5.0117 Frc consts -- 0.3301 0.2655 0.6016 IR Inten -- 0.0031 2.3986 12.7182 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.04 0.04 0.13 0.00 -0.03 0.09 0.00 0.09 2 6 -0.23 -0.04 -0.04 0.13 0.00 -0.03 0.09 0.00 0.09 3 6 -0.09 -0.05 -0.04 -0.09 0.00 -0.05 -0.11 0.00 0.08 4 6 -0.06 -0.11 0.01 0.01 0.00 0.12 -0.15 0.01 0.02 5 6 0.06 -0.11 -0.01 0.01 0.00 0.12 -0.15 -0.01 0.02 6 6 0.09 -0.05 0.04 -0.09 0.00 -0.05 -0.11 0.00 0.08 7 8 0.00 0.06 0.00 -0.07 0.00 0.05 0.21 0.00 0.03 8 6 -0.06 0.03 -0.08 -0.08 -0.02 -0.06 0.05 0.01 -0.15 9 6 0.06 0.03 0.08 -0.08 0.02 -0.06 0.05 -0.01 -0.15 10 6 -0.05 0.08 -0.05 -0.06 -0.01 -0.02 0.07 0.01 -0.17 11 8 -0.08 0.05 0.07 0.08 0.06 -0.02 -0.07 -0.11 0.08 12 6 0.05 0.08 0.05 -0.06 0.01 -0.02 0.07 -0.01 -0.17 13 8 0.08 0.05 -0.07 0.08 -0.06 -0.02 -0.07 0.11 0.08 14 1 -0.06 -0.04 -0.10 -0.09 0.01 -0.05 0.22 0.03 -0.13 15 1 0.06 -0.04 0.10 -0.09 -0.01 -0.05 0.22 -0.03 -0.13 16 1 -0.05 -0.11 0.01 0.23 0.02 0.15 -0.22 -0.01 0.01 17 1 -0.10 -0.06 0.04 -0.11 -0.01 0.33 -0.11 0.01 -0.05 18 1 0.05 -0.11 -0.01 0.23 -0.02 0.15 -0.22 0.01 0.01 19 1 0.10 -0.06 -0.04 -0.11 0.01 0.33 -0.11 -0.01 -0.05 20 1 0.00 -0.05 -0.03 -0.15 0.00 -0.08 -0.17 0.00 0.12 21 1 -0.57 -0.01 -0.08 0.44 0.00 -0.02 0.39 0.00 0.10 22 1 0.57 -0.01 0.08 0.44 0.00 -0.02 0.39 0.00 0.10 23 1 0.00 -0.05 0.03 -0.15 0.00 -0.08 -0.17 0.00 0.12 10 11 12 A A A Frequencies -- 505.6185 590.8452 618.1198 Red. masses -- 4.2050 3.6144 5.5569 Frc consts -- 0.6334 0.7434 1.2509 IR Inten -- 5.0438 9.3288 1.7223 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.09 -0.05 -0.08 -0.04 0.06 0.09 -0.09 0.11 2 6 -0.14 0.09 0.05 0.08 -0.04 -0.06 -0.09 -0.09 -0.11 3 6 0.02 0.05 0.06 -0.11 -0.07 -0.09 0.10 -0.05 -0.10 4 6 -0.03 -0.07 0.01 -0.05 0.00 0.02 0.13 0.14 -0.07 5 6 0.03 -0.07 -0.01 0.05 0.00 -0.02 -0.13 0.14 0.07 6 6 -0.02 0.05 -0.06 0.11 -0.07 0.09 -0.10 -0.05 0.10 7 8 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 8 6 -0.01 0.06 0.12 -0.13 -0.05 0.04 0.07 -0.09 0.01 9 6 0.01 0.06 -0.12 0.13 -0.05 -0.04 -0.07 -0.09 -0.01 10 6 0.01 -0.09 0.18 -0.09 0.02 0.17 0.18 0.05 0.21 11 8 0.11 0.02 -0.11 -0.01 0.12 -0.04 -0.09 -0.03 -0.04 12 6 -0.01 -0.09 -0.18 0.09 0.02 -0.17 -0.18 0.05 -0.21 13 8 -0.11 0.02 0.11 0.01 0.12 0.04 0.09 -0.03 0.04 14 1 -0.13 0.24 0.18 -0.35 -0.01 0.04 -0.11 -0.12 -0.01 15 1 0.13 0.24 -0.18 0.35 -0.01 -0.04 0.11 -0.12 0.01 16 1 -0.14 -0.09 0.00 0.13 0.05 0.06 0.17 0.10 -0.09 17 1 0.02 -0.07 -0.08 -0.18 0.01 0.22 0.15 0.13 -0.10 18 1 0.14 -0.09 0.00 -0.13 0.05 -0.06 -0.17 0.10 0.09 19 1 -0.02 -0.07 0.08 0.18 0.01 -0.22 -0.15 0.13 0.10 20 1 0.13 0.05 0.00 -0.17 -0.06 -0.11 -0.02 -0.05 -0.02 21 1 -0.44 0.04 0.07 0.32 0.04 -0.10 -0.38 0.00 -0.18 22 1 0.44 0.04 -0.07 -0.32 0.04 0.10 0.38 0.00 0.18 23 1 -0.13 0.05 0.00 0.17 -0.06 0.11 0.02 -0.05 0.02 13 14 15 A A A Frequencies -- 653.3606 665.2114 692.3181 Red. masses -- 7.0314 5.4299 12.2459 Frc consts -- 1.7685 1.4157 3.4582 IR Inten -- 8.8554 1.8868 2.0630 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.16 0.01 -0.16 0.15 0.01 0.00 0.05 2 6 0.01 -0.01 0.16 -0.01 -0.16 -0.15 0.01 0.00 0.05 3 6 0.09 -0.21 0.04 0.07 0.03 -0.11 0.03 -0.09 0.00 4 6 0.17 -0.02 -0.07 0.11 0.07 -0.07 0.07 -0.01 -0.03 5 6 0.17 0.02 -0.07 -0.11 0.07 0.07 0.07 0.01 -0.03 6 6 0.09 0.21 0.04 -0.07 0.03 0.11 0.03 0.09 0.00 7 8 -0.18 0.00 0.20 0.00 -0.14 0.00 0.34 0.00 -0.06 8 6 -0.03 -0.04 -0.08 -0.05 0.22 -0.07 -0.10 0.06 0.05 9 6 -0.03 0.04 -0.08 0.05 0.22 0.07 -0.10 -0.06 0.05 10 6 -0.18 -0.08 -0.23 -0.13 -0.09 -0.07 -0.10 0.37 -0.13 11 8 0.04 -0.03 0.05 0.11 0.01 -0.02 -0.11 0.39 0.08 12 6 -0.18 0.08 -0.23 0.13 -0.09 0.07 -0.10 -0.37 -0.13 13 8 0.04 0.03 0.05 -0.11 0.01 0.02 -0.11 -0.39 0.08 14 1 0.17 0.08 -0.02 -0.12 0.28 -0.05 0.09 -0.12 -0.01 15 1 0.17 -0.08 -0.02 0.12 0.28 0.05 0.09 0.12 -0.01 16 1 0.00 0.02 -0.07 0.29 0.03 -0.06 0.09 0.03 -0.01 17 1 0.19 0.08 -0.18 0.08 0.01 0.03 0.04 0.01 0.01 18 1 0.00 -0.02 -0.07 -0.29 0.03 0.06 0.09 -0.03 -0.01 19 1 0.19 -0.08 -0.18 -0.08 0.01 -0.03 0.04 -0.01 0.01 20 1 0.11 -0.21 0.03 0.18 0.02 0.13 0.11 -0.08 0.00 21 1 -0.23 0.11 0.06 -0.11 -0.07 -0.22 -0.12 0.05 0.00 22 1 -0.23 -0.11 0.06 0.11 -0.07 0.22 -0.12 -0.05 0.00 23 1 0.11 0.21 0.03 -0.18 0.02 -0.13 0.11 0.08 0.00 16 17 18 A A A Frequencies -- 733.3467 810.9509 817.9138 Red. masses -- 5.5325 4.9570 1.2888 Frc consts -- 1.7530 1.9207 0.5080 IR Inten -- 9.3931 4.5577 5.4372 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.00 -0.05 0.05 -0.04 0.00 -0.03 2 6 0.04 0.01 -0.15 0.00 -0.05 -0.05 -0.04 0.00 -0.03 3 6 0.05 0.27 0.03 -0.11 0.06 -0.03 0.01 0.02 0.00 4 6 -0.05 0.03 0.04 -0.15 -0.06 0.04 0.05 0.00 0.07 5 6 -0.05 -0.03 0.04 0.15 -0.06 -0.04 0.05 0.00 0.07 6 6 0.05 -0.27 0.03 0.11 0.06 0.03 0.01 -0.02 0.00 7 8 -0.03 0.00 0.12 0.00 0.07 0.00 -0.02 0.00 0.00 8 6 0.06 0.03 0.14 0.03 0.16 -0.15 0.00 0.01 -0.02 9 6 0.06 -0.03 0.14 -0.03 0.16 0.15 0.00 -0.01 -0.02 10 6 -0.12 -0.01 -0.22 0.21 -0.02 0.09 -0.01 0.01 0.01 11 8 0.02 0.01 0.05 0.02 -0.12 -0.05 -0.01 0.02 0.00 12 6 -0.12 0.01 -0.22 -0.21 -0.02 -0.09 -0.01 -0.01 0.01 13 8 0.02 -0.01 0.05 -0.02 -0.12 0.05 -0.01 -0.02 0.00 14 1 0.25 -0.18 0.06 -0.07 0.16 -0.16 -0.03 0.02 -0.02 15 1 0.25 0.18 0.06 0.07 0.16 0.16 -0.03 -0.02 -0.02 16 1 -0.02 -0.06 0.01 -0.06 -0.04 0.06 -0.33 -0.27 -0.08 17 1 0.02 -0.06 -0.01 -0.27 0.01 0.19 0.16 0.27 -0.33 18 1 -0.02 0.06 0.01 0.06 -0.04 -0.06 -0.33 0.27 -0.08 19 1 0.02 0.06 -0.01 0.27 0.01 -0.19 0.16 -0.27 -0.33 20 1 0.09 0.26 0.04 0.01 0.06 0.10 0.01 0.02 -0.02 21 1 -0.28 -0.19 -0.02 0.37 -0.02 -0.05 0.28 -0.03 0.01 22 1 -0.28 0.19 -0.02 -0.37 -0.02 0.05 0.28 0.03 0.01 23 1 0.09 -0.26 0.04 -0.01 0.06 -0.10 0.01 -0.02 -0.02 19 20 21 A A A Frequencies -- 862.2180 963.0204 968.8962 Red. masses -- 1.5188 2.7939 1.7003 Frc consts -- 0.6652 1.5266 0.9404 IR Inten -- 48.6542 6.6870 0.5145 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.00 0.00 -0.01 -0.11 0.00 0.02 2 6 0.12 0.00 0.00 0.00 0.00 -0.01 0.11 0.00 -0.02 3 6 -0.01 0.00 0.00 -0.06 -0.09 -0.07 -0.02 -0.02 -0.02 4 6 -0.02 0.01 0.06 0.01 -0.01 0.02 -0.07 0.00 -0.05 5 6 -0.02 -0.01 0.06 0.01 0.01 0.02 0.07 0.00 0.05 6 6 -0.01 0.00 0.00 -0.06 0.09 -0.07 0.02 -0.02 0.02 7 8 0.00 0.00 -0.01 0.10 0.00 -0.02 0.00 0.04 0.00 8 6 -0.02 -0.01 -0.06 -0.04 -0.09 0.18 0.01 0.01 0.08 9 6 -0.02 0.01 -0.06 -0.04 0.09 0.18 -0.01 0.01 -0.08 10 6 0.01 0.00 0.03 0.03 -0.02 -0.07 0.02 0.00 -0.04 11 8 -0.01 0.01 -0.01 0.03 -0.06 0.00 0.01 -0.03 0.00 12 6 0.01 0.00 0.03 0.03 0.02 -0.07 -0.02 0.00 0.04 13 8 -0.01 -0.01 -0.01 0.03 0.06 0.00 -0.01 -0.03 0.00 14 1 -0.06 0.06 -0.03 -0.01 -0.37 0.05 0.10 0.18 0.14 15 1 -0.06 -0.06 -0.03 -0.01 0.37 0.05 -0.09 0.18 -0.14 16 1 -0.15 -0.15 -0.02 -0.05 -0.18 -0.05 0.20 0.00 -0.02 17 1 0.02 0.13 -0.10 -0.09 0.25 -0.02 -0.26 0.07 0.23 18 1 -0.15 0.15 -0.02 -0.05 0.18 -0.05 -0.20 0.00 0.02 19 1 0.02 -0.13 -0.10 -0.09 -0.25 -0.02 0.26 0.07 -0.23 20 1 -0.11 0.00 -0.02 -0.22 -0.08 -0.29 -0.01 -0.01 -0.01 21 1 -0.62 0.00 -0.04 -0.05 0.13 -0.11 -0.47 0.07 -0.10 22 1 -0.62 0.00 -0.04 -0.05 -0.13 -0.11 0.47 0.07 0.10 23 1 -0.11 0.00 -0.02 -0.22 0.08 -0.29 0.01 -0.01 0.01 22 23 24 A A A Frequencies -- 997.3504 1016.9043 1030.3449 Red. masses -- 1.9248 2.2196 2.7040 Frc consts -- 1.1281 1.3523 1.6913 IR Inten -- 1.7157 0.1356 0.0312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 -0.05 0.07 -0.05 0.01 -0.04 -0.06 0.17 2 6 0.12 -0.02 0.05 -0.07 -0.05 -0.01 0.04 -0.06 -0.17 3 6 0.00 0.09 0.01 -0.01 0.17 -0.01 0.01 0.12 0.01 4 6 0.01 -0.02 0.01 -0.01 -0.03 -0.09 -0.03 -0.04 0.12 5 6 -0.01 -0.02 -0.01 0.01 -0.03 0.09 0.03 -0.04 -0.12 6 6 0.00 0.09 -0.01 0.01 0.17 0.01 -0.01 0.12 -0.01 7 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 6 -0.02 -0.01 -0.10 0.01 -0.06 0.08 0.01 -0.05 0.08 9 6 0.02 -0.01 0.10 -0.01 -0.06 -0.08 -0.01 -0.05 -0.08 10 6 -0.01 0.00 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.02 11 8 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 12 6 0.01 0.00 -0.05 0.00 0.00 0.01 0.01 0.00 0.02 13 8 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 -0.13 -0.28 -0.21 0.04 -0.17 0.03 0.06 -0.08 0.06 15 1 0.13 -0.28 0.21 -0.04 -0.17 -0.03 -0.06 -0.08 -0.06 16 1 -0.01 -0.07 -0.01 0.38 -0.21 -0.11 -0.42 0.04 0.11 17 1 0.08 -0.11 -0.05 -0.14 -0.09 0.17 0.16 -0.12 -0.15 18 1 0.01 -0.07 0.01 -0.38 -0.21 0.11 0.42 0.04 -0.11 19 1 -0.08 -0.11 0.05 0.14 -0.09 -0.17 -0.16 -0.12 0.15 20 1 -0.06 0.08 0.03 -0.04 0.15 0.02 -0.04 0.12 0.03 21 1 -0.46 -0.21 0.16 0.23 -0.25 0.14 -0.07 0.15 -0.33 22 1 0.46 -0.21 -0.16 -0.23 -0.25 -0.14 0.07 0.15 0.33 23 1 0.06 0.08 -0.03 0.04 0.15 -0.02 0.04 0.12 -0.03 25 26 27 A A A Frequencies -- 1036.7432 1095.1789 1101.8029 Red. masses -- 1.7481 1.6831 1.8525 Frc consts -- 1.1071 1.1894 1.3250 IR Inten -- 0.4574 6.6403 9.5847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.01 -0.02 2 6 -0.01 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.01 -0.02 3 6 -0.05 0.04 0.03 -0.04 0.01 -0.02 -0.02 0.00 0.02 4 6 0.09 0.12 -0.05 0.07 0.00 0.02 0.05 0.03 -0.01 5 6 0.09 -0.12 -0.05 -0.07 0.00 -0.02 0.05 -0.03 -0.01 6 6 -0.05 -0.04 0.03 0.04 0.01 0.02 -0.02 0.00 0.02 7 8 -0.01 0.00 0.00 0.00 0.12 0.00 0.09 0.00 -0.03 8 6 0.02 -0.05 -0.01 -0.07 0.00 0.04 -0.10 0.09 0.04 9 6 0.02 0.05 -0.01 0.07 0.00 -0.04 -0.10 -0.09 0.04 10 6 0.00 0.01 0.02 0.03 -0.02 -0.05 -0.01 -0.03 -0.04 11 8 -0.01 0.01 0.00 0.01 -0.05 0.00 0.03 -0.04 -0.01 12 6 0.00 -0.01 0.02 -0.03 -0.02 0.05 -0.01 0.03 -0.04 13 8 -0.01 -0.01 0.00 -0.01 -0.05 0.00 0.03 0.04 -0.01 14 1 0.09 -0.07 -0.01 -0.43 0.28 0.10 -0.41 0.35 0.13 15 1 0.09 0.07 -0.01 0.43 0.28 -0.10 -0.41 -0.35 0.13 16 1 0.06 0.18 -0.02 -0.03 -0.08 -0.02 0.04 0.02 -0.01 17 1 0.08 0.10 -0.05 0.19 -0.10 -0.14 -0.02 0.13 0.01 18 1 0.06 -0.18 -0.02 0.03 -0.08 0.02 0.04 -0.02 -0.01 19 1 0.08 -0.10 -0.05 -0.19 -0.10 0.14 -0.02 -0.13 0.01 20 1 -0.59 0.03 0.19 -0.29 0.01 -0.13 0.08 -0.01 0.35 21 1 -0.03 -0.11 0.07 -0.02 -0.12 0.10 -0.02 -0.09 0.04 22 1 -0.03 0.11 0.07 0.02 -0.12 -0.10 -0.02 0.09 0.04 23 1 -0.59 -0.03 0.19 0.29 0.01 0.13 0.08 0.01 0.35 28 29 30 A A A Frequencies -- 1117.5155 1121.5227 1126.5291 Red. masses -- 1.2568 1.7423 1.1949 Frc consts -- 0.9247 1.2912 0.8934 IR Inten -- 0.0298 0.9483 2.2032 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 -0.02 0.13 0.01 0.00 -0.04 2 6 -0.01 -0.01 0.01 -0.01 0.02 0.13 0.01 0.00 -0.04 3 6 0.06 0.01 -0.02 0.01 0.11 -0.02 0.02 -0.03 0.02 4 6 -0.05 0.02 0.02 0.03 0.00 -0.02 0.01 -0.01 0.04 5 6 0.05 0.02 -0.02 0.03 0.00 -0.02 0.01 0.01 0.04 6 6 -0.06 0.01 0.02 0.01 -0.11 -0.02 0.02 0.03 0.02 7 8 0.00 0.03 0.00 0.02 0.00 -0.01 0.03 0.00 -0.01 8 6 -0.03 -0.02 0.02 -0.04 -0.01 -0.03 -0.04 -0.03 0.01 9 6 0.03 -0.02 -0.02 -0.04 0.01 -0.03 -0.04 0.03 0.01 10 6 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 11 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 12 6 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 13 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 14 1 -0.33 -0.12 -0.04 -0.42 -0.25 -0.16 -0.13 -0.02 0.00 15 1 0.33 -0.12 0.05 -0.42 0.25 -0.16 -0.13 0.02 0.00 16 1 -0.09 0.16 0.06 0.13 -0.07 -0.05 -0.28 0.36 0.16 17 1 -0.09 0.08 0.05 0.08 -0.05 -0.05 0.25 -0.36 -0.11 18 1 0.09 0.16 -0.06 0.13 0.07 -0.05 -0.28 -0.36 0.16 19 1 0.09 0.08 -0.05 0.08 0.05 -0.05 0.25 0.36 -0.11 20 1 0.50 0.02 -0.17 0.02 0.11 -0.33 -0.05 -0.02 -0.12 21 1 0.01 -0.11 0.08 -0.01 -0.08 0.21 0.00 -0.12 0.04 22 1 -0.01 -0.11 -0.08 -0.01 0.08 0.21 0.00 0.12 0.04 23 1 -0.50 0.02 0.17 0.02 -0.11 -0.33 -0.05 0.02 -0.12 31 32 33 A A A Frequencies -- 1152.1763 1156.7357 1161.9282 Red. masses -- 1.0642 1.2273 1.1232 Frc consts -- 0.8324 0.9676 0.8935 IR Inten -- 0.5044 2.7843 1.2838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.02 0.00 -0.01 -0.02 0.03 2 6 0.00 0.01 -0.01 0.00 0.02 0.00 -0.01 0.02 0.03 3 6 -0.02 -0.01 0.02 0.00 -0.01 0.03 0.02 0.03 -0.01 4 6 0.01 -0.03 -0.02 -0.02 0.00 -0.08 -0.01 0.02 0.01 5 6 0.01 0.03 -0.02 0.02 0.00 0.08 -0.01 -0.02 0.01 6 6 -0.02 0.01 0.02 0.00 -0.01 -0.03 0.02 -0.03 -0.01 7 8 0.01 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 8 6 0.00 -0.02 0.01 -0.03 -0.01 0.00 0.03 0.00 0.01 9 6 0.00 0.02 0.01 0.03 -0.01 0.00 0.03 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.17 0.32 0.15 -0.18 -0.08 -0.04 -0.06 0.40 0.16 15 1 0.17 -0.32 0.15 0.18 -0.08 0.04 -0.06 -0.40 0.16 16 1 0.06 -0.07 -0.03 0.03 0.28 0.05 0.00 0.01 0.00 17 1 -0.07 0.07 0.04 0.08 -0.37 0.02 0.06 -0.08 -0.03 18 1 0.06 0.07 -0.03 -0.03 0.28 -0.05 0.00 -0.01 0.00 19 1 -0.07 -0.07 0.04 -0.08 -0.37 -0.02 0.06 0.08 -0.03 20 1 -0.03 0.00 -0.34 0.02 -0.02 0.43 -0.21 0.04 -0.25 21 1 -0.01 -0.38 0.27 0.01 0.16 -0.10 0.04 0.37 -0.22 22 1 -0.01 0.38 0.27 -0.01 0.16 0.10 0.04 -0.37 -0.22 23 1 -0.03 0.00 -0.34 -0.02 -0.02 -0.43 -0.21 -0.04 -0.25 34 35 36 A A A Frequencies -- 1179.1815 1211.9035 1237.7720 Red. masses -- 1.1200 1.3335 1.6541 Frc consts -- 0.9176 1.1539 1.4931 IR Inten -- 1.4378 0.4733 0.1510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 2 6 0.00 -0.01 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 3 6 -0.01 0.00 -0.02 -0.06 0.03 0.01 0.06 -0.04 -0.01 4 6 -0.03 0.00 -0.05 0.05 0.06 -0.01 -0.05 0.06 0.01 5 6 0.03 0.00 0.05 0.05 -0.06 -0.01 -0.05 -0.06 0.01 6 6 0.01 0.00 0.02 -0.06 -0.03 0.01 0.06 0.04 -0.01 7 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.02 0.00 0.02 8 6 0.01 0.01 -0.01 -0.02 0.06 0.00 0.10 -0.07 0.00 9 6 -0.01 0.01 0.01 -0.02 -0.06 0.00 0.10 0.07 0.00 10 6 0.00 0.00 0.01 0.01 0.00 0.02 -0.01 0.02 -0.03 11 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.02 0.01 12 6 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.02 -0.03 13 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.02 0.01 14 1 0.21 0.11 0.04 0.20 -0.05 -0.03 -0.44 0.05 0.00 15 1 -0.21 0.11 -0.04 0.20 0.05 -0.03 -0.44 -0.05 0.00 16 1 -0.09 0.35 0.08 -0.19 0.37 0.09 -0.17 0.20 0.06 17 1 0.09 -0.31 -0.03 -0.08 0.26 0.03 -0.25 0.30 0.17 18 1 0.09 0.35 -0.08 -0.19 -0.37 0.09 -0.17 -0.20 0.06 19 1 -0.09 -0.31 0.03 -0.08 -0.26 0.03 -0.25 -0.30 0.17 20 1 -0.07 0.02 -0.40 0.30 0.04 -0.26 0.06 -0.03 -0.02 21 1 0.00 -0.15 0.09 -0.04 0.13 -0.07 0.03 -0.12 0.07 22 1 0.00 -0.15 -0.09 -0.04 -0.13 -0.07 0.03 0.12 0.07 23 1 0.07 0.02 0.40 0.30 -0.04 -0.26 0.06 0.03 -0.02 37 38 39 A A A Frequencies -- 1253.8462 1284.5493 1296.9348 Red. masses -- 2.1298 1.4953 3.3590 Frc consts -- 1.9728 1.4537 3.3289 IR Inten -- 92.7914 26.1092 233.2983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.01 -0.02 -0.03 0.02 0.04 0.04 2 6 0.02 0.00 -0.01 -0.01 -0.02 0.03 -0.02 0.04 -0.04 3 6 -0.12 -0.01 0.01 0.04 -0.02 0.01 0.15 0.00 -0.05 4 6 0.07 0.01 -0.01 -0.01 0.00 -0.01 -0.06 -0.02 0.02 5 6 -0.07 0.01 0.01 0.01 0.00 0.01 0.06 -0.02 -0.02 6 6 0.12 -0.01 -0.01 -0.04 -0.02 -0.01 -0.15 0.00 0.05 7 8 0.00 0.15 0.00 0.00 0.05 0.00 0.00 0.22 0.00 8 6 -0.09 0.02 0.02 0.00 0.10 0.07 0.01 -0.03 -0.06 9 6 0.09 0.02 -0.02 0.00 0.10 -0.07 -0.01 -0.03 0.06 10 6 -0.03 -0.06 0.04 -0.02 -0.03 0.00 -0.13 -0.12 0.06 11 8 0.01 -0.03 -0.01 0.01 -0.02 0.00 -0.01 -0.01 0.00 12 6 0.03 -0.06 -0.04 0.02 -0.03 0.00 0.13 -0.12 -0.06 13 8 -0.01 -0.03 0.01 -0.01 -0.02 0.00 0.01 -0.01 0.00 14 1 0.44 -0.19 -0.02 -0.05 -0.50 -0.18 0.19 0.15 0.04 15 1 -0.44 -0.19 0.02 0.05 -0.50 0.18 -0.19 0.15 -0.04 16 1 0.06 -0.04 -0.03 0.00 0.03 0.01 -0.10 0.10 0.06 17 1 0.14 -0.04 -0.11 -0.04 0.02 0.03 -0.14 0.12 0.08 18 1 -0.06 -0.04 0.03 0.00 0.03 -0.01 0.10 0.10 -0.06 19 1 -0.14 -0.04 0.11 0.04 0.02 -0.03 0.14 0.12 -0.08 20 1 0.43 0.00 -0.02 -0.32 -0.01 -0.22 -0.28 -0.01 0.25 21 1 -0.02 0.02 -0.02 0.02 0.17 -0.11 0.02 -0.30 0.21 22 1 0.02 0.02 0.02 -0.02 0.17 0.11 -0.02 -0.30 -0.21 23 1 -0.43 0.00 0.02 0.32 -0.01 0.22 0.28 -0.01 -0.25 40 41 42 A A A Frequencies -- 1301.3625 1314.8644 1323.9744 Red. masses -- 5.2636 1.8471 3.8232 Frc consts -- 5.2520 1.8815 3.9485 IR Inten -- 8.0546 29.3783 0.8281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.01 -0.06 -0.05 0.00 0.01 0.03 2 6 -0.03 0.00 0.02 -0.01 -0.06 0.05 0.00 -0.01 0.03 3 6 0.26 -0.04 -0.05 0.04 0.04 0.10 -0.02 -0.07 -0.11 4 6 -0.13 0.23 0.06 -0.03 0.02 -0.02 -0.01 -0.02 0.02 5 6 -0.13 -0.23 0.06 0.03 0.02 0.02 -0.01 0.02 0.02 6 6 0.26 0.04 -0.05 -0.04 0.04 -0.10 -0.02 0.07 -0.11 7 8 0.02 0.00 -0.01 0.00 0.06 0.00 -0.08 0.00 0.04 8 6 -0.19 0.06 -0.02 0.00 -0.05 -0.09 0.12 0.29 0.06 9 6 -0.19 -0.06 -0.02 0.00 -0.05 0.09 0.12 -0.29 0.06 10 6 0.02 -0.01 0.01 -0.04 -0.04 0.02 0.03 0.01 -0.03 11 8 0.02 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 12 6 0.02 0.01 0.01 0.04 -0.04 -0.02 0.03 -0.01 -0.03 13 8 0.02 0.03 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 14 1 0.43 -0.10 -0.03 -0.09 0.23 0.03 -0.10 -0.12 -0.11 15 1 0.43 0.10 -0.03 0.09 0.23 -0.03 -0.10 0.12 -0.11 16 1 0.08 0.00 -0.01 0.15 -0.14 -0.06 -0.17 0.04 0.03 17 1 -0.03 0.10 0.00 -0.01 -0.08 0.03 0.03 -0.11 0.00 18 1 0.08 0.00 -0.01 -0.15 -0.14 0.06 -0.17 -0.04 0.03 19 1 -0.03 -0.10 0.00 0.01 -0.08 -0.03 0.03 0.11 0.00 20 1 -0.18 -0.02 -0.13 0.05 0.05 -0.32 -0.46 -0.06 -0.14 21 1 0.13 -0.11 0.11 0.02 0.40 -0.29 -0.03 -0.19 0.15 22 1 0.13 0.11 0.11 -0.02 0.40 0.29 -0.03 0.19 0.15 23 1 -0.18 0.02 -0.13 -0.05 0.05 0.32 -0.46 0.06 -0.14 43 44 45 A A A Frequencies -- 1357.7531 1373.2356 1380.0869 Red. masses -- 2.2218 4.3375 2.0305 Frc consts -- 2.4132 4.8192 2.2786 IR Inten -- 1.6384 58.9675 9.2874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 -0.01 -0.01 -0.01 0.00 -0.01 -0.05 2 6 0.01 -0.01 0.04 0.01 -0.01 0.01 0.00 -0.01 0.05 3 6 -0.10 -0.03 -0.11 -0.16 0.01 -0.01 -0.01 -0.03 -0.11 4 6 -0.03 0.15 0.04 0.10 -0.06 -0.06 -0.09 0.10 0.06 5 6 -0.03 -0.15 0.04 -0.10 -0.06 0.06 0.09 0.10 -0.06 6 6 -0.10 0.03 -0.11 0.16 0.01 0.01 0.01 -0.03 0.11 7 8 -0.01 0.00 0.01 0.00 0.07 0.00 0.00 0.01 0.00 8 6 0.06 -0.04 0.03 0.29 0.01 0.01 0.08 0.02 0.03 9 6 0.06 0.04 0.03 -0.29 0.01 -0.01 -0.08 0.02 -0.03 10 6 0.00 0.01 0.00 -0.11 -0.07 0.02 -0.03 -0.02 0.00 11 8 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.11 -0.07 -0.02 0.03 -0.02 0.00 13 8 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 14 1 0.05 0.13 0.08 -0.40 -0.01 -0.05 -0.01 -0.02 0.00 15 1 0.05 -0.13 0.08 0.40 -0.01 0.05 0.01 -0.02 0.00 16 1 0.18 -0.07 -0.03 -0.23 0.23 0.04 0.00 -0.40 -0.13 17 1 0.30 -0.22 -0.26 -0.13 0.15 0.12 0.19 -0.47 0.00 18 1 0.18 0.07 -0.03 0.23 0.23 -0.04 0.00 -0.40 0.13 19 1 0.30 0.22 -0.26 0.13 0.15 -0.12 -0.19 -0.47 0.00 20 1 0.38 -0.02 0.09 0.14 0.02 -0.02 0.09 -0.03 0.07 21 1 -0.04 -0.12 0.11 -0.01 0.04 -0.03 0.00 0.02 0.02 22 1 -0.04 0.12 0.11 0.01 0.04 0.03 0.00 0.02 -0.02 23 1 0.38 0.02 0.09 -0.14 0.02 0.02 -0.09 -0.03 -0.07 46 47 48 A A A Frequencies -- 1402.9626 1406.0098 1416.5882 Red. masses -- 1.2815 2.4246 1.3274 Frc consts -- 1.4862 2.8241 1.5694 IR Inten -- 0.9264 28.1446 20.2665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.01 0.01 -0.09 0.00 0.00 0.01 2 6 0.00 -0.02 0.04 0.01 -0.01 -0.09 0.00 0.00 0.01 3 6 -0.01 0.02 -0.05 -0.03 -0.06 0.18 0.01 0.02 -0.04 4 6 -0.06 -0.04 0.04 -0.03 0.07 -0.01 -0.04 -0.08 0.03 5 6 0.06 -0.04 -0.04 -0.03 -0.07 -0.01 -0.04 0.08 0.03 6 6 0.01 0.02 0.05 -0.03 0.06 0.18 0.01 -0.02 -0.04 7 8 0.00 0.00 0.00 -0.07 0.00 0.03 -0.03 0.00 0.01 8 6 0.03 0.00 0.01 0.00 0.05 0.00 -0.02 -0.01 0.01 9 6 -0.03 0.00 -0.01 0.00 -0.05 0.00 -0.02 0.01 0.01 10 6 -0.01 0.00 0.00 0.07 0.05 -0.03 0.04 0.02 -0.02 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.07 -0.05 -0.03 0.04 -0.02 -0.02 13 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.02 0.01 -0.26 -0.09 -0.07 0.01 0.05 0.03 15 1 -0.01 0.02 -0.01 -0.26 0.09 -0.07 0.01 -0.05 0.03 16 1 0.40 0.22 0.13 0.40 -0.14 -0.05 0.32 0.32 0.17 17 1 0.16 0.19 -0.43 0.12 -0.01 -0.17 0.07 0.31 -0.37 18 1 -0.40 0.22 -0.13 0.40 0.14 -0.05 0.32 -0.32 0.17 19 1 -0.16 0.19 0.43 0.12 0.01 -0.17 0.07 -0.31 -0.37 20 1 0.00 0.02 0.06 0.06 -0.04 -0.32 -0.06 0.01 0.09 21 1 0.00 0.08 -0.04 0.00 0.06 -0.14 0.00 -0.01 0.02 22 1 0.00 0.08 0.04 0.00 -0.06 -0.14 0.00 0.01 0.02 23 1 0.00 0.02 -0.06 0.06 0.04 -0.32 -0.06 -0.01 0.09 49 50 51 A A A Frequencies -- 1419.7639 1428.7022 1814.4250 Red. masses -- 4.7251 2.5637 8.3962 Frc consts -- 5.6117 3.0832 16.2860 IR Inten -- 121.4888 11.3733 0.0512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.01 0.08 0.16 0.00 0.57 0.06 2 6 0.00 0.01 0.04 0.01 0.08 -0.16 0.00 -0.57 0.06 3 6 -0.01 0.05 -0.06 -0.02 -0.07 0.15 0.00 0.05 -0.01 4 6 0.05 0.00 -0.02 -0.06 0.03 0.01 0.01 -0.01 0.00 5 6 0.05 0.00 -0.02 0.06 0.03 -0.01 0.01 0.01 0.00 6 6 -0.01 -0.05 -0.06 0.02 -0.07 -0.15 0.00 -0.05 -0.01 7 8 -0.21 0.00 0.08 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.11 -0.05 0.03 0.05 0.02 -0.01 -0.01 -0.01 0.00 9 6 -0.11 0.05 0.03 -0.05 0.02 0.01 -0.01 0.01 0.00 10 6 0.26 0.16 -0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 11 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.26 -0.16 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 13 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.21 0.11 -0.22 -0.10 -0.07 0.02 0.01 0.01 15 1 0.00 -0.21 0.11 0.22 -0.10 0.07 0.02 -0.01 0.01 16 1 -0.36 -0.11 -0.07 0.39 -0.14 -0.02 -0.02 0.01 0.00 17 1 -0.08 -0.16 0.28 0.13 -0.06 -0.19 0.00 0.01 0.01 18 1 -0.36 0.11 -0.07 -0.39 -0.14 0.02 -0.02 -0.01 0.00 19 1 -0.08 0.16 0.28 -0.13 -0.06 0.19 0.00 -0.01 0.01 20 1 0.06 0.03 0.16 0.02 -0.05 -0.17 0.01 0.01 -0.22 21 1 0.00 0.01 0.04 -0.01 -0.30 0.13 0.02 -0.13 -0.31 22 1 0.00 -0.01 0.04 0.01 -0.30 -0.13 0.02 0.13 -0.31 23 1 0.06 -0.03 0.16 -0.02 -0.05 0.17 0.01 -0.01 -0.22 52 53 54 A A A Frequencies -- 2096.3684 2173.4430 3027.4380 Red. masses -- 13.1936 13.0428 1.0902 Frc consts -- 34.1625 36.3010 5.8873 IR Inten -- 546.0908 105.1660 0.2543 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 0.00 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 -0.03 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.05 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.04 -0.04 -0.02 -0.06 0.00 0.02 0.00 0.00 0.00 9 6 -0.04 -0.04 0.02 -0.06 0.00 0.02 0.00 0.00 0.00 10 6 -0.31 0.48 0.13 0.27 -0.53 -0.11 0.00 0.00 0.00 11 8 0.18 -0.34 -0.07 -0.16 0.32 0.07 0.00 0.00 0.00 12 6 0.31 0.48 -0.13 0.27 0.53 -0.11 0.00 0.00 0.00 13 8 -0.18 -0.34 0.07 -0.16 -0.32 0.07 0.00 0.00 0.00 14 1 0.01 0.01 0.04 0.00 -0.02 -0.01 0.00 0.00 -0.01 15 1 -0.01 0.01 -0.04 0.00 0.02 -0.01 0.00 0.00 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.18 0.47 17 1 0.00 0.00 0.00 0.01 0.00 0.00 0.40 0.17 0.23 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.18 -0.47 19 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.40 0.17 -0.23 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 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.0990 3054.0798 3061.9507 Red. masses -- 1.0976 1.0723 1.0727 Frc consts -- 6.0159 5.8929 5.9256 IR Inten -- 5.5896 8.8442 49.5358 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 0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.00 0.06 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.02 -0.05 9 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 -0.02 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.03 -0.05 -0.25 0.66 -0.05 -0.26 0.65 15 1 0.00 0.01 0.03 0.05 -0.25 -0.66 -0.05 0.26 0.65 16 1 0.05 0.19 -0.47 0.00 0.00 0.01 0.00 -0.01 0.02 17 1 -0.39 -0.18 -0.23 0.00 0.00 0.00 0.01 0.01 0.01 18 1 0.05 -0.19 -0.47 0.00 0.00 -0.01 0.00 0.01 0.02 19 1 -0.39 0.18 -0.23 0.00 0.00 0.00 0.01 -0.01 0.01 20 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 58 59 60 A A A Frequencies -- 3085.5064 3086.7022 3106.0352 Red. masses -- 1.0737 1.0746 1.0473 Frc consts -- 6.0228 6.0325 5.9531 IR Inten -- 35.4311 0.1779 5.2509 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 0.05 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 6 6 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.01 -0.04 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 0.00 -0.02 0.04 -0.01 -0.16 0.46 17 1 0.01 0.00 0.01 -0.03 -0.02 -0.02 -0.40 -0.17 -0.27 18 1 0.00 0.01 0.02 0.00 0.02 0.04 -0.01 0.16 0.46 19 1 -0.01 0.00 -0.01 -0.03 0.02 -0.02 -0.40 0.17 -0.27 20 1 0.00 -0.70 -0.03 0.00 0.70 0.02 0.00 -0.06 0.00 21 1 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 22 1 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 0.00 0.01 23 1 0.00 -0.70 0.03 0.00 -0.70 0.02 0.00 0.06 0.00 61 62 63 A A A Frequencies -- 3108.7941 3220.3667 3232.5759 Red. masses -- 1.0510 1.0779 1.0913 Frc consts -- 5.9845 6.5862 6.7187 IR Inten -- 2.1039 48.9649 40.2258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 2 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.16 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.40 0.17 0.27 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.16 0.46 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.40 0.17 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 21 1 0.00 0.00 0.00 -0.03 0.42 0.57 -0.03 0.42 0.57 22 1 0.00 0.00 0.00 0.03 0.42 -0.57 -0.03 -0.42 0.57 23 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 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 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1380.392602048.895812739.27154 X 0.99996 0.00000 -0.00867 Y 0.00000 1.00000 0.00000 Z 0.00867 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06275 0.04227 0.03162 Rotational constants (GHZ): 1.30741 0.88084 0.65884 Zero-point vibrational energy 503144.7 (Joules/Mol) 120.25448 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.75 213.14 240.78 282.16 363.54 (Kelvin) 490.18 550.56 581.67 649.44 727.47 850.09 889.34 940.04 957.09 996.09 1055.12 1166.78 1176.79 1240.54 1385.57 1394.02 1434.96 1463.10 1482.43 1491.64 1575.72 1585.25 1607.85 1613.62 1620.82 1657.72 1664.28 1671.75 1696.58 1743.66 1780.88 1804.00 1848.18 1866.00 1872.37 1891.79 1904.90 1953.50 1975.78 1985.63 2018.55 2022.93 2038.15 2042.72 2055.58 2610.55 3016.20 3127.10 4355.80 4388.41 4394.13 4405.46 4439.35 4441.07 4468.89 4472.86 4633.38 4650.95 Zero-point correction= 0.191638 (Hartree/Particle) Thermal correction to Energy= 0.200636 Thermal correction to Enthalpy= 0.201581 Thermal correction to Gibbs Free Energy= 0.157011 Sum of electronic and zero-point Energies= 0.031467 Sum of electronic and thermal Energies= 0.040466 Sum of electronic and thermal Enthalpies= 0.041410 Sum of electronic and thermal Free Energies= -0.003160 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.901 36.461 93.805 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.428 Vibrational 124.124 30.500 21.939 Vibration 1 0.598 1.967 4.095 Vibration 2 0.618 1.905 2.696 Vibration 3 0.624 1.883 2.465 Vibration 4 0.636 1.845 2.169 Vibration 5 0.664 1.758 1.712 Vibration 6 0.720 1.594 1.209 Vibration 7 0.752 1.507 1.029 Vibration 8 0.769 1.461 0.947 Vibration 9 0.810 1.358 0.792 Vibration 10 0.861 1.238 0.644 Vibration 11 0.948 1.051 0.466 Vibration 12 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.602945D-72 -72.219722 -166.292056 Total V=0 0.845899D+16 15.927318 36.674006 Vib (Bot) 0.647943D-86 -86.188463 -198.456271 Vib (Bot) 1 0.285923D+01 0.456249 1.050552 Vib (Bot) 2 0.136953D+01 0.136570 0.314464 Vib (Bot) 3 0.120525D+01 0.081077 0.186688 Vib (Bot) 4 0.101824D+01 0.007849 0.018074 Vib (Bot) 5 0.771452D+00 -0.112691 -0.259481 Vib (Bot) 6 0.544781D+00 -0.263778 -0.607371 Vib (Bot) 7 0.471615D+00 -0.326412 -0.751591 Vib (Bot) 8 0.439483D+00 -0.357058 -0.822157 Vib (Bot) 9 0.379486D+00 -0.420804 -0.968938 Vib (Bot) 10 0.323429D+00 -0.490221 -1.128775 Vib (Bot) 11 0.255099D+00 -0.593291 -1.366104 Vib (Bot) 12 0.237059D+00 -0.625144 -1.439447 Vib (V=0) 0.909028D+02 1.958577 4.509791 Vib (V=0) 1 0.340262D+01 0.531813 1.224545 Vib (V=0) 2 0.195794D+01 0.291800 0.671895 Vib (V=0) 3 0.180485D+01 0.256441 0.590477 Vib (V=0) 4 0.163438D+01 0.213352 0.491261 Vib (V=0) 5 0.141931D+01 0.152078 0.350174 Vib (V=0) 6 0.123945D+01 0.093229 0.214668 Vib (V=0) 7 0.118733D+01 0.074571 0.171706 Vib (V=0) 8 0.116569D+01 0.066584 0.153314 Vib (V=0) 9 0.112770D+01 0.052194 0.120182 Vib (V=0) 10 0.109549D+01 0.039608 0.091200 Vib (V=0) 11 0.106132D+01 0.025845 0.059509 Vib (V=0) 12 0.105335D+01 0.022573 0.051976 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.996380D+06 5.998425 13.811884 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013678 0.000003865 0.000064336 2 6 -0.000013176 -0.000002214 0.000064819 3 6 -0.000031769 -0.000014078 -0.000055979 4 6 -0.000010704 -0.000001181 0.000005216 5 6 -0.000010588 0.000001018 0.000008747 6 6 -0.000031131 0.000013350 -0.000052804 7 8 0.000063518 -0.000001152 0.000021419 8 6 -0.000005929 -0.000027339 -0.000023068 9 6 -0.000004996 0.000026872 -0.000024910 10 6 0.000005267 0.000000385 -0.000009545 11 8 0.000017382 -0.000029463 0.000019049 12 6 0.000001165 0.000003133 -0.000001689 13 8 0.000018726 0.000028245 0.000015700 14 1 0.000005685 0.000001164 -0.000041773 15 1 0.000007002 -0.000002190 -0.000042625 16 1 0.000008163 -0.000004041 0.000011992 17 1 0.000007562 -0.000008631 0.000005997 18 1 0.000008791 0.000004493 0.000010176 19 1 0.000007181 0.000007875 0.000004528 20 1 -0.000020354 -0.000014966 -0.000001671 21 1 0.000006162 0.000001763 0.000011582 22 1 0.000006194 -0.000001594 0.000011048 23 1 -0.000020475 0.000014687 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064819 RMS 0.000022055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075191 RMS 0.000016714 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 --- 0.00245 0.00500 0.00722 0.01097 0.01465 Eigenvalues --- 0.01527 0.01990 0.02486 0.02507 0.02955 Eigenvalues --- 0.03193 0.03655 0.03755 0.03902 0.04131 Eigenvalues --- 0.04174 0.04208 0.04526 0.04551 0.04678 Eigenvalues --- 0.04982 0.05325 0.06819 0.07188 0.07340 Eigenvalues --- 0.08082 0.08260 0.08352 0.09005 0.10305 Eigenvalues --- 0.10560 0.10995 0.11318 0.14126 0.17310 Eigenvalues --- 0.17359 0.19597 0.21752 0.27677 0.29976 Eigenvalues --- 0.29998 0.31611 0.32030 0.32125 0.32393 Eigenvalues --- 0.32471 0.33252 0.33622 0.34945 0.35693 Eigenvalues --- 0.36069 0.36486 0.37446 0.37826 0.39334 Eigenvalues --- 0.40688 0.42225 0.42245 0.52392 0.57476 Eigenvalues --- 0.70239 1.18755 1.19686 Angle between quadratic step and forces= 65.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018338 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53963 0.00001 0.00000 0.00002 0.00002 2.53965 R2 2.83942 0.00007 0.00000 0.00019 0.00019 2.83960 R3 2.06670 0.00001 0.00000 0.00001 0.00001 2.06671 R4 2.83941 0.00008 0.00000 0.00019 0.00019 2.83960 R5 2.06670 0.00001 0.00000 0.00001 0.00001 2.06671 R6 2.90438 -0.00001 0.00000 -0.00006 -0.00006 2.90432 R7 2.90211 0.00007 0.00000 0.00008 0.00008 2.90219 R8 2.11292 0.00001 0.00000 0.00004 0.00004 2.11296 R9 2.88444 0.00002 0.00000 -0.00003 -0.00003 2.88441 R10 2.11512 -0.00001 0.00000 -0.00003 -0.00003 2.11509 R11 2.11511 0.00000 0.00000 0.00001 0.00001 2.11512 R12 2.90438 -0.00001 0.00000 -0.00006 -0.00006 2.90432 R13 2.11511 -0.00001 0.00000 -0.00002 -0.00002 2.11509 R14 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 R15 2.90210 0.00007 0.00000 0.00008 0.00008 2.90219 R16 2.11292 0.00001 0.00000 0.00004 0.00004 2.11296 R17 2.64191 0.00004 0.00000 0.00005 0.00005 2.64196 R18 2.64190 0.00005 0.00000 0.00006 0.00006 2.64196 R19 2.92638 0.00003 0.00000 0.00013 0.00013 2.92651 R20 2.85559 0.00006 0.00000 0.00010 0.00010 2.85570 R21 2.11888 0.00004 0.00000 0.00008 0.00008 2.11896 R22 2.85559 0.00006 0.00000 0.00010 0.00010 2.85570 R23 2.11888 0.00004 0.00000 0.00008 0.00008 2.11896 R24 2.30504 0.00004 0.00000 0.00003 0.00003 2.30507 R25 2.30504 0.00004 0.00000 0.00003 0.00003 2.30507 A1 1.99448 -0.00001 0.00000 -0.00004 -0.00004 1.99444 A2 2.19978 -0.00001 0.00000 -0.00002 -0.00002 2.19975 A3 2.08891 0.00001 0.00000 0.00006 0.00006 2.08897 A4 1.99448 -0.00001 0.00000 -0.00004 -0.00004 1.99444 A5 2.19978 -0.00001 0.00000 -0.00003 -0.00003 2.19975 A6 2.08891 0.00001 0.00000 0.00007 0.00007 2.08897 A7 1.87442 -0.00001 0.00000 -0.00007 -0.00007 1.87435 A8 1.89648 0.00001 0.00000 -0.00002 -0.00002 1.89646 A9 1.95942 0.00000 0.00000 -0.00001 -0.00001 1.95941 A10 1.85986 0.00001 0.00000 0.00017 0.00017 1.86003 A11 1.94373 0.00000 0.00000 -0.00017 -0.00017 1.94356 A12 1.92620 0.00000 0.00000 0.00011 0.00011 1.92631 A13 1.92044 0.00001 0.00000 0.00001 0.00001 1.92045 A14 1.91104 -0.00001 0.00000 -0.00007 -0.00007 1.91096 A15 1.90123 -0.00001 0.00000 -0.00011 -0.00011 1.90111 A16 1.92712 0.00000 0.00000 0.00006 0.00006 1.92718 A17 1.92466 0.00001 0.00000 0.00007 0.00007 1.92474 A18 1.87870 0.00000 0.00000 0.00004 0.00004 1.87873 A19 1.92044 0.00001 0.00000 0.00001 0.00001 1.92045 A20 1.92713 0.00000 0.00000 0.00006 0.00006 1.92718 A21 1.92466 0.00001 0.00000 0.00007 0.00007 1.92474 A22 1.91105 -0.00001 0.00000 -0.00009 -0.00009 1.91096 A23 1.90120 -0.00001 0.00000 -0.00009 -0.00009 1.90111 A24 1.87870 0.00000 0.00000 0.00003 0.00003 1.87873 A25 1.87441 -0.00001 0.00000 -0.00006 -0.00006 1.87435 A26 1.89648 0.00001 0.00000 -0.00002 -0.00002 1.89646 A27 1.95943 0.00000 0.00000 -0.00002 -0.00002 1.95941 A28 1.85987 0.00001 0.00000 0.00016 0.00016 1.86003 A29 1.94373 0.00000 0.00000 -0.00017 -0.00017 1.94356 A30 1.92619 0.00000 0.00000 0.00011 0.00011 1.92631 A31 1.91333 -0.00001 0.00000 -0.00004 -0.00004 1.91329 A32 1.91304 -0.00001 0.00000 -0.00004 -0.00004 1.91301 A33 1.97916 0.00000 0.00000 -0.00009 -0.00009 1.97907 A34 1.91227 0.00001 0.00000 0.00020 0.00020 1.91247 A35 1.81700 0.00000 0.00000 -0.00003 -0.00003 1.81697 A36 1.94295 -0.00001 0.00000 -0.00012 -0.00012 1.94283 A37 1.89826 0.00000 0.00000 0.00005 0.00005 1.89831 A38 1.91305 -0.00001 0.00000 -0.00004 -0.00004 1.91301 A39 1.97916 0.00000 0.00000 -0.00008 -0.00008 1.97907 A40 1.91225 0.00001 0.00000 0.00022 0.00022 1.91247 A41 1.81700 0.00000 0.00000 -0.00003 -0.00003 1.81697 A42 1.94296 -0.00001 0.00000 -0.00013 -0.00013 1.94283 A43 1.89827 0.00000 0.00000 0.00004 0.00004 1.89831 A44 1.93847 0.00001 0.00000 0.00005 0.00005 1.93851 A45 2.02120 -0.00001 0.00000 -0.00005 -0.00005 2.02115 A46 2.32324 0.00000 0.00000 0.00001 0.00001 2.32325 A47 1.93847 0.00000 0.00000 0.00004 0.00004 1.93851 A48 2.02120 -0.00001 0.00000 -0.00006 -0.00006 2.02115 A49 2.32324 0.00001 0.00000 0.00002 0.00002 2.32325 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.13541 0.00000 0.00000 -0.00015 -0.00015 -3.13556 D3 3.13542 0.00000 0.00000 0.00014 0.00014 3.13556 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00616 0.00000 0.00000 0.00006 0.00006 1.00622 D6 -0.99930 0.00000 0.00000 -0.00009 -0.00009 -0.99939 D7 -3.13477 -0.00001 0.00000 -0.00021 -0.00021 -3.13497 D8 -2.12967 0.00000 0.00000 -0.00008 -0.00008 -2.12975 D9 2.14805 0.00000 0.00000 -0.00023 -0.00023 2.14783 D10 0.01258 -0.00001 0.00000 -0.00034 -0.00034 0.01224 D11 -1.00616 0.00000 0.00000 -0.00006 -0.00006 -1.00622 D12 0.99929 0.00000 0.00000 0.00010 0.00010 0.99939 D13 3.13476 0.00001 0.00000 0.00021 0.00021 3.13497 D14 2.12968 0.00000 0.00000 0.00007 0.00007 2.12975 D15 -2.14805 0.00000 0.00000 0.00022 0.00022 -2.14783 D16 -0.01258 0.00001 0.00000 0.00034 0.00034 -0.01224 D17 0.96083 0.00001 0.00000 0.00011 0.00011 0.96094 D18 3.08195 0.00001 0.00000 0.00015 0.00015 3.08209 D19 -1.15098 0.00000 0.00000 0.00008 0.00008 -1.15090 D20 -1.06889 0.00000 0.00000 0.00009 0.00009 -1.06880 D21 1.05222 0.00000 0.00000 0.00012 0.00012 1.05235 D22 3.10248 0.00000 0.00000 0.00006 0.00006 3.10254 D23 3.11276 0.00000 0.00000 -0.00005 -0.00005 3.11270 D24 -1.04931 0.00000 0.00000 -0.00002 -0.00002 -1.04933 D25 1.00094 -0.00001 0.00000 -0.00008 -0.00008 1.00086 D26 -0.95089 0.00000 0.00000 -0.00007 -0.00007 -0.95097 D27 1.07112 -0.00001 0.00000 -0.00019 -0.00019 1.07094 D28 -3.08771 0.00000 0.00000 -0.00003 -0.00003 -3.08775 D29 1.06402 -0.00001 0.00000 -0.00008 -0.00008 1.06394 D30 3.08604 -0.00001 0.00000 -0.00019 -0.00019 3.08585 D31 -1.07279 0.00000 0.00000 -0.00004 -0.00004 -1.07283 D32 -3.10638 -0.00001 0.00000 -0.00012 -0.00012 -3.10650 D33 -1.08437 -0.00001 0.00000 -0.00023 -0.00023 -1.08460 D34 1.03998 0.00000 0.00000 -0.00008 -0.00008 1.03990 D35 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D36 2.11156 -0.00001 0.00000 -0.00011 -0.00011 2.11145 D37 -2.09762 0.00000 0.00000 0.00002 0.00002 -2.09761 D38 -2.11145 0.00001 0.00000 0.00000 0.00000 -2.11145 D39 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D40 2.07407 0.00001 0.00000 0.00006 0.00006 2.07413 D41 2.09774 0.00000 0.00000 -0.00013 -0.00013 2.09761 D42 -2.07393 -0.00001 0.00000 -0.00020 -0.00020 -2.07413 D43 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D44 -0.96089 -0.00001 0.00000 -0.00005 -0.00005 -0.96094 D45 1.06883 0.00000 0.00000 -0.00003 -0.00003 1.06880 D46 -3.11282 0.00000 0.00000 0.00011 0.00011 -3.11270 D47 -3.08202 -0.00001 0.00000 -0.00007 -0.00007 -3.08209 D48 -1.05230 0.00000 0.00000 -0.00005 -0.00005 -1.05235 D49 1.04924 0.00000 0.00000 0.00009 0.00009 1.04933 D50 1.15091 0.00000 0.00000 -0.00001 -0.00001 1.15090 D51 -3.10255 0.00000 0.00000 0.00001 0.00001 -3.10254 D52 -1.00102 0.00001 0.00000 0.00016 0.00016 -1.00086 D53 0.95087 0.00000 0.00000 0.00010 0.00010 0.95097 D54 -1.07114 0.00001 0.00000 0.00021 0.00021 -1.07094 D55 3.08769 0.00000 0.00000 0.00006 0.00006 3.08775 D56 -1.06404 0.00001 0.00000 0.00009 0.00009 -1.06394 D57 -3.08605 0.00001 0.00000 0.00020 0.00020 -3.08585 D58 1.07278 0.00000 0.00000 0.00005 0.00005 1.07283 D59 3.10637 0.00001 0.00000 0.00014 0.00014 3.10650 D60 1.08435 0.00001 0.00000 0.00025 0.00025 1.08460 D61 -1.04000 0.00000 0.00000 0.00009 0.00009 -1.03990 D62 0.03032 0.00000 0.00000 0.00026 0.00026 0.03058 D63 -3.13312 0.00000 0.00000 0.00047 0.00047 -3.13265 D64 -0.03031 0.00000 0.00000 -0.00027 -0.00027 -0.03058 D65 3.13306 0.00000 0.00000 -0.00040 -0.00040 3.13265 D66 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D67 2.12258 0.00000 0.00000 -0.00015 -0.00015 2.12243 D68 -2.11842 0.00000 0.00000 -0.00018 -0.00018 -2.11860 D69 -2.12255 0.00000 0.00000 0.00012 0.00012 -2.12243 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D71 2.04220 0.00000 0.00000 -0.00004 -0.00004 2.04215 D72 2.11847 0.00000 0.00000 0.00013 0.00013 2.11860 D73 -2.04215 0.00000 0.00000 0.00000 0.00000 -2.04215 D74 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D75 -2.09607 0.00001 0.00000 -0.00004 -0.00004 -2.09611 D76 1.07247 0.00000 0.00000 -0.00030 -0.00030 1.07217 D77 -0.01802 0.00000 0.00000 -0.00014 -0.00014 -0.01817 D78 -3.13267 0.00000 0.00000 -0.00041 -0.00041 -3.13307 D79 2.05495 -0.00001 0.00000 -0.00027 -0.00027 2.05468 D80 -1.05969 -0.00001 0.00000 -0.00054 -0.00054 -1.06023 D81 2.09605 -0.00001 0.00000 0.00006 0.00006 2.09611 D82 -1.07240 0.00000 0.00000 0.00023 0.00023 -1.07217 D83 0.01800 0.00000 0.00000 0.00017 0.00017 0.01817 D84 3.13274 0.00000 0.00000 0.00034 0.00034 3.13307 D85 -2.05499 0.00001 0.00000 0.00031 0.00031 -2.05468 D86 1.05975 0.00001 0.00000 0.00048 0.00048 1.06023 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-7.998715D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3439 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5026 -DE/DX = 0.0001 ! ! R3 R(1,22) 1.0937 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5026 -DE/DX = 0.0001 ! ! R5 R(2,21) 1.0937 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5369 -DE/DX = 0.0 ! ! R7 R(3,8) 1.5357 -DE/DX = 0.0001 ! ! R8 R(3,20) 1.1181 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5264 -DE/DX = 0.0 ! ! R10 R(4,16) 1.1193 -DE/DX = 0.0 ! ! R11 R(4,17) 1.1193 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5369 -DE/DX = 0.0 ! ! R13 R(5,18) 1.1193 -DE/DX = 0.0 ! ! R14 R(5,19) 1.1193 -DE/DX = 0.0 ! ! R15 R(6,9) 1.5357 -DE/DX = 0.0001 ! ! R16 R(6,23) 1.1181 -DE/DX = 0.0 ! ! R17 R(7,10) 1.398 -DE/DX = 0.0 ! ! R18 R(7,12) 1.398 -DE/DX = 0.0 ! ! R19 R(8,9) 1.5486 -DE/DX = 0.0 ! ! R20 R(8,10) 1.5111 -DE/DX = 0.0001 ! ! R21 R(8,14) 1.1213 -DE/DX = 0.0 ! ! R22 R(9,12) 1.5111 -DE/DX = 0.0001 ! ! R23 R(9,15) 1.1213 -DE/DX = 0.0 ! ! R24 R(10,11) 1.2198 -DE/DX = 0.0 ! ! R25 R(12,13) 1.2198 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.2753 -DE/DX = 0.0 ! ! A2 A(2,1,22) 126.0379 -DE/DX = 0.0 ! ! A3 A(6,1,22) 119.6859 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.2754 -DE/DX = 0.0 ! ! A5 A(1,2,21) 126.038 -DE/DX = 0.0 ! ! A6 A(3,2,21) 119.6857 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.3966 -DE/DX = 0.0 ! ! A8 A(2,3,8) 108.6603 -DE/DX = 0.0 ! ! A9 A(2,3,20) 112.2666 -DE/DX = 0.0 ! ! A10 A(4,3,8) 106.5619 -DE/DX = 0.0 ! ! A11 A(4,3,20) 111.3674 -DE/DX = 0.0 ! ! A12 A(8,3,20) 110.363 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.0333 -DE/DX = 0.0 ! ! A14 A(3,4,16) 109.4943 -DE/DX = 0.0 ! ! A15 A(3,4,17) 108.9322 -DE/DX = 0.0 ! ! A16 A(5,4,16) 110.4159 -DE/DX = 0.0 ! ! A17 A(5,4,17) 110.2751 -DE/DX = 0.0 ! ! A18 A(16,4,17) 107.6414 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.0331 -DE/DX = 0.0 ! ! A20 A(4,5,18) 110.4163 -DE/DX = 0.0 ! ! A21 A(4,5,19) 110.2751 -DE/DX = 0.0 ! ! A22 A(6,5,18) 109.4952 -DE/DX = 0.0 ! ! A23 A(6,5,19) 108.9309 -DE/DX = 0.0 ! ! A24 A(18,5,19) 107.6416 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.3957 -DE/DX = 0.0 ! ! A26 A(1,6,9) 108.6605 -DE/DX = 0.0 ! ! A27 A(1,6,23) 112.2671 -DE/DX = 0.0 ! ! A28 A(5,6,9) 106.5626 -DE/DX = 0.0 ! ! A29 A(5,6,23) 111.3673 -DE/DX = 0.0 ! ! A30 A(9,6,23) 110.3626 -DE/DX = 0.0 ! ! A31 A(10,7,12) 109.6257 -DE/DX = 0.0 ! ! A32 A(3,8,9) 109.6094 -DE/DX = 0.0 ! ! A33 A(3,8,10) 113.3975 -DE/DX = 0.0 ! ! A34 A(3,8,14) 109.5652 -DE/DX = 0.0 ! ! A35 A(9,8,10) 104.1065 -DE/DX = 0.0 ! ! A36 A(9,8,14) 111.3227 -DE/DX = 0.0 ! ! A37 A(10,8,14) 108.7623 -DE/DX = 0.0 ! ! A38 A(6,9,8) 109.6096 -DE/DX = 0.0 ! ! A39 A(6,9,12) 113.3974 -DE/DX = 0.0 ! ! A40 A(6,9,15) 109.5641 -DE/DX = 0.0 ! ! A41 A(8,9,12) 104.1062 -DE/DX = 0.0 ! ! A42 A(8,9,15) 111.3233 -DE/DX = 0.0 ! ! A43 A(12,9,15) 108.7631 -DE/DX = 0.0 ! ! A44 A(7,10,8) 111.0661 -DE/DX = 0.0 ! ! A45 A(7,10,11) 115.8061 -DE/DX = 0.0 ! ! A46 A(8,10,11) 133.1121 -DE/DX = 0.0 ! ! A47 A(7,12,9) 111.0664 -DE/DX = 0.0 ! ! A48 A(7,12,13) 115.8064 -DE/DX = 0.0 ! ! A49 A(9,12,13) 133.1116 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) -179.6456 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 179.6461 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.6489 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) -57.2556 -DE/DX = 0.0 ! ! D7 D(2,1,6,23) -179.6091 -DE/DX = 0.0 ! ! D8 D(22,1,6,5) -122.0212 -DE/DX = 0.0 ! ! D9 D(22,1,6,9) 123.0744 -DE/DX = 0.0 ! ! D10 D(22,1,6,23) 0.7209 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.6488 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 57.2552 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) 179.6088 -DE/DX = 0.0 ! ! D14 D(21,2,3,4) 122.0218 -DE/DX = 0.0 ! ! D15 D(21,2,3,8) -123.0742 -DE/DX = 0.0 ! ! D16 D(21,2,3,20) -0.7206 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 55.0515 -DE/DX = 0.0 ! ! D18 D(2,3,4,16) 176.5824 -DE/DX = 0.0 ! ! D19 D(2,3,4,17) -65.9465 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) -61.2429 -DE/DX = 0.0 ! ! D21 D(8,3,4,16) 60.288 -DE/DX = 0.0 ! ! D22 D(8,3,4,17) 177.7591 -DE/DX = 0.0 ! ! D23 D(20,3,4,5) 178.3479 -DE/DX = 0.0 ! ! D24 D(20,3,4,16) -60.1212 -DE/DX = 0.0 ! ! D25 D(20,3,4,17) 57.3498 -DE/DX = 0.0 ! ! D26 D(2,3,8,9) -54.4822 -DE/DX = 0.0 ! ! D27 D(2,3,8,10) 61.3709 -DE/DX = 0.0 ! ! D28 D(2,3,8,14) -176.9129 -DE/DX = 0.0 ! ! D29 D(4,3,8,9) 60.9641 -DE/DX = 0.0 ! ! D30 D(4,3,8,10) 176.8171 -DE/DX = 0.0 ! ! D31 D(4,3,8,14) -61.4666 -DE/DX = 0.0 ! ! D32 D(20,3,8,9) -177.9827 -DE/DX = 0.0 ! ! D33 D(20,3,8,10) -62.1297 -DE/DX = 0.0 ! ! D34 D(20,3,8,14) 59.5866 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0024 -DE/DX = 0.0 ! ! D36 D(3,4,5,18) 120.9832 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -120.185 -DE/DX = 0.0 ! ! D38 D(16,4,5,6) -120.9772 -DE/DX = 0.0 ! ! D39 D(16,4,5,18) 0.0036 -DE/DX = 0.0 ! ! D40 D(16,4,5,19) 118.8354 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) 120.1915 -DE/DX = 0.0 ! ! D42 D(17,4,5,18) -118.8277 -DE/DX = 0.0 ! ! D43 D(17,4,5,19) 0.0041 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -55.0549 -DE/DX = 0.0 ! ! D45 D(4,5,6,9) 61.2396 -DE/DX = 0.0 ! ! D46 D(4,5,6,23) -178.3513 -DE/DX = 0.0 ! ! D47 D(18,5,6,1) -176.5867 -DE/DX = 0.0 ! ! D48 D(18,5,6,9) -60.2922 -DE/DX = 0.0 ! ! D49 D(18,5,6,23) 60.1169 -DE/DX = 0.0 ! ! D50 D(19,5,6,1) 65.9422 -DE/DX = 0.0 ! ! D51 D(19,5,6,9) -177.7633 -DE/DX = 0.0 ! ! D52 D(19,5,6,23) -57.3541 -DE/DX = 0.0 ! ! D53 D(1,6,9,8) 54.4807 -DE/DX = 0.0 ! ! D54 D(1,6,9,12) -61.3721 -DE/DX = 0.0 ! ! D55 D(1,6,9,15) 176.9116 -DE/DX = 0.0 ! ! D56 D(5,6,9,8) -60.965 -DE/DX = 0.0 ! ! D57 D(5,6,9,12) -176.8177 -DE/DX = 0.0 ! ! D58 D(5,6,9,15) 61.4659 -DE/DX = 0.0 ! ! D59 D(23,6,9,8) 177.9817 -DE/DX = 0.0 ! ! D60 D(23,6,9,12) 62.1289 -DE/DX = 0.0 ! ! D61 D(23,6,9,15) -59.5874 -DE/DX = 0.0 ! ! D62 D(12,7,10,8) 1.7372 -DE/DX = 0.0 ! ! D63 D(12,7,10,11) -179.5148 -DE/DX = 0.0 ! ! D64 D(10,7,12,9) -1.7367 -DE/DX = 0.0 ! ! D65 D(10,7,12,13) 179.511 -DE/DX = 0.0 ! ! D66 D(3,8,9,6) 0.001 -DE/DX = 0.0 ! ! D67 D(3,8,9,12) 121.6149 -DE/DX = 0.0 ! ! D68 D(3,8,9,15) -121.3765 -DE/DX = 0.0 ! ! D69 D(10,8,9,6) -121.6132 -DE/DX = 0.0 ! ! D70 D(10,8,9,12) 0.0008 -DE/DX = 0.0 ! ! D71 D(10,8,9,15) 117.0094 -DE/DX = 0.0 ! ! D72 D(14,8,9,6) 121.3793 -DE/DX = 0.0 ! ! D73 D(14,8,9,12) -117.0068 -DE/DX = 0.0 ! ! D74 D(14,8,9,15) 0.0018 -DE/DX = 0.0 ! ! D75 D(3,8,10,7) -120.0962 -DE/DX = 0.0 ! ! D76 D(3,8,10,11) 61.4478 -DE/DX = 0.0 ! ! D77 D(9,8,10,7) -1.0326 -DE/DX = 0.0 ! ! D78 D(9,8,10,11) -179.4886 -DE/DX = 0.0 ! ! D79 D(14,8,10,7) 117.74 -DE/DX = 0.0 ! ! D80 D(14,8,10,11) -60.716 -DE/DX = 0.0 ! ! D81 D(6,9,12,7) 120.0949 -DE/DX = 0.0 ! ! D82 D(6,9,12,13) -61.4438 -DE/DX = 0.0 ! ! D83 D(8,9,12,7) 1.0312 -DE/DX = 0.0 ! ! D84 D(8,9,12,13) 179.4926 -DE/DX = 0.0 ! ! D85 D(15,9,12,7) -117.7423 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 19:22:10 2013.