Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine opt= noeigen pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.70314 -0.77057 1.43438 C 1.0942 -1.35482 0.10094 C 1.09415 1.35482 0.1011 C 0.70317 0.77039 1.43449 H -0.28827 -1.16044 1.74112 H 1.42178 -1.14241 2.19444 H -0.2882 1.16024 1.74138 H 1.42189 1.14209 2.19453 C -0.62823 -0.70039 -0.99625 H -0.36797 -1.41651 -1.75234 C -0.62825 0.70047 -0.9962 H -0.36802 1.41664 -1.75226 H 0.93471 2.42867 0.00829 H 0.93489 -2.42868 0.00803 C 2.02343 0.70324 -0.70252 H 2.61807 1.2484 -1.42859 C 2.02347 -0.70309 -0.70259 H 2.61815 -1.24814 -1.42871 O -1.69734 -1.16502 -0.19879 O -1.69735 1.16503 -0.1987 C -2.36137 -0.00002 0.35908 H -3.40331 -0.00001 0.01212 H -2.21845 -0.00005 1.4473 Add virtual bond connecting atoms C9 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H5 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H7 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 estimate D2E/DX2 ! ! R2 R(1,4) 1.541 estimate D2E/DX2 ! ! R3 R(1,5) 1.1086 estimate D2E/DX2 ! ! R4 R(1,6) 1.1101 estimate D2E/DX2 ! ! R5 R(2,9) 2.1445 estimate D2E/DX2 ! ! R6 R(2,14) 1.0896 estimate D2E/DX2 ! ! R7 R(2,17) 1.3907 estimate D2E/DX2 ! ! R8 R(3,4) 1.5074 estimate D2E/DX2 ! ! R9 R(3,11) 2.1445 estimate D2E/DX2 ! ! R10 R(3,13) 1.0896 estimate D2E/DX2 ! ! R11 R(3,15) 1.3907 estimate D2E/DX2 ! ! R12 R(4,7) 1.1086 estimate D2E/DX2 ! ! R13 R(4,8) 1.1101 estimate D2E/DX2 ! ! R14 R(5,23) 2.2712 estimate D2E/DX2 ! ! R15 R(7,23) 2.2713 estimate D2E/DX2 ! ! R16 R(9,10) 1.0734 estimate D2E/DX2 ! ! R17 R(9,11) 1.4009 estimate D2E/DX2 ! ! R18 R(9,19) 1.4124 estimate D2E/DX2 ! ! R19 R(11,12) 1.0734 estimate D2E/DX2 ! ! R20 R(11,20) 1.4124 estimate D2E/DX2 ! ! R21 R(15,16) 1.0853 estimate D2E/DX2 ! ! R22 R(15,17) 1.4063 estimate D2E/DX2 ! ! R23 R(17,18) 1.0853 estimate D2E/DX2 ! ! R24 R(19,21) 1.4524 estimate D2E/DX2 ! ! R25 R(20,21) 1.4524 estimate D2E/DX2 ! ! R26 R(21,22) 1.0982 estimate D2E/DX2 ! ! R27 R(21,23) 1.0976 estimate D2E/DX2 ! ! A1 A(2,1,4) 112.8076 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.9043 estimate D2E/DX2 ! ! A3 A(2,1,6) 107.9315 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.5896 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.5658 estimate D2E/DX2 ! ! A6 A(5,1,6) 105.7647 estimate D2E/DX2 ! ! A7 A(1,2,9) 97.2347 estimate D2E/DX2 ! ! A8 A(1,2,14) 114.802 estimate D2E/DX2 ! ! A9 A(1,2,17) 120.187 estimate D2E/DX2 ! ! A10 A(9,2,14) 98.0307 estimate D2E/DX2 ! ! A11 A(9,2,17) 95.6279 estimate D2E/DX2 ! ! A12 A(14,2,17) 120.6851 estimate D2E/DX2 ! ! A13 A(4,3,11) 97.2379 estimate D2E/DX2 ! ! A14 A(4,3,13) 114.8029 estimate D2E/DX2 ! ! A15 A(4,3,15) 120.1863 estimate D2E/DX2 ! ! A16 A(11,3,13) 98.0254 estimate D2E/DX2 ! ! A17 A(11,3,15) 95.6271 estimate D2E/DX2 ! ! A18 A(13,3,15) 120.6861 estimate D2E/DX2 ! ! A19 A(1,4,3) 112.8078 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.5894 estimate D2E/DX2 ! ! A21 A(1,4,8) 109.5656 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.9053 estimate D2E/DX2 ! ! A23 A(3,4,8) 107.9303 estimate D2E/DX2 ! ! A24 A(7,4,8) 105.7651 estimate D2E/DX2 ! ! A25 A(1,5,23) 122.9935 estimate D2E/DX2 ! ! A26 A(4,7,23) 122.9907 estimate D2E/DX2 ! ! A27 A(2,9,10) 87.825 estimate D2E/DX2 ! ! A28 A(2,9,11) 107.7681 estimate D2E/DX2 ! ! A29 A(2,9,19) 102.6331 estimate D2E/DX2 ! ! A30 A(10,9,11) 131.8484 estimate D2E/DX2 ! ! A31 A(10,9,19) 111.2088 estimate D2E/DX2 ! ! A32 A(11,9,19) 109.2046 estimate D2E/DX2 ! ! A33 A(3,11,9) 107.7662 estimate D2E/DX2 ! ! A34 A(3,11,12) 87.8285 estimate D2E/DX2 ! ! A35 A(3,11,20) 102.6311 estimate D2E/DX2 ! ! A36 A(9,11,12) 131.8481 estimate D2E/DX2 ! ! A37 A(9,11,20) 109.2052 estimate D2E/DX2 ! ! A38 A(12,11,20) 111.2084 estimate D2E/DX2 ! ! A39 A(3,15,16) 121.1545 estimate D2E/DX2 ! ! A40 A(3,15,17) 117.943 estimate D2E/DX2 ! ! A41 A(16,15,17) 120.1482 estimate D2E/DX2 ! ! A42 A(2,17,15) 117.9433 estimate D2E/DX2 ! ! A43 A(2,17,18) 121.1542 estimate D2E/DX2 ! ! A44 A(15,17,18) 120.1482 estimate D2E/DX2 ! ! A45 A(9,19,21) 107.4022 estimate D2E/DX2 ! ! A46 A(11,20,21) 107.4021 estimate D2E/DX2 ! ! A47 A(19,21,20) 106.6728 estimate D2E/DX2 ! ! A48 A(19,21,22) 108.2058 estimate D2E/DX2 ! ! A49 A(19,21,23) 108.7404 estimate D2E/DX2 ! ! A50 A(20,21,22) 108.2059 estimate D2E/DX2 ! ! A51 A(20,21,23) 108.7398 estimate D2E/DX2 ! ! A52 A(22,21,23) 115.8997 estimate D2E/DX2 ! ! A53 A(5,23,7) 61.4456 estimate D2E/DX2 ! ! A54 A(5,23,21) 103.8239 estimate D2E/DX2 ! ! A55 A(7,23,21) 103.8287 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -67.2295 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -169.5744 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 33.6187 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 56.6881 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -45.6568 estimate D2E/DX2 ! ! D6 D(5,1,2,17) 157.5363 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 171.5776 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 69.2327 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -87.5742 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0042 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 123.5445 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.2539 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -123.5347 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0055 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 116.2072 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.2638 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -116.196 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0057 estimate D2E/DX2 ! ! D19 D(2,1,5,23) -98.6542 estimate D2E/DX2 ! ! D20 D(4,1,5,23) 26.5449 estimate D2E/DX2 ! ! D21 D(6,1,5,23) 145.0851 estimate D2E/DX2 ! ! D22 D(1,2,9,10) -163.2619 estimate D2E/DX2 ! ! D23 D(1,2,9,11) 63.1938 estimate D2E/DX2 ! ! D24 D(1,2,9,19) -52.0082 estimate D2E/DX2 ! ! D25 D(14,2,9,10) -46.8419 estimate D2E/DX2 ! ! D26 D(14,2,9,11) 179.6139 estimate D2E/DX2 ! ! D27 D(14,2,9,19) 64.4118 estimate D2E/DX2 ! ! D28 D(17,2,9,10) 75.2834 estimate D2E/DX2 ! ! D29 D(17,2,9,11) -58.2608 estimate D2E/DX2 ! ! D30 D(17,2,9,19) -173.4629 estimate D2E/DX2 ! ! D31 D(1,2,17,15) -35.2942 estimate D2E/DX2 ! ! D32 D(1,2,17,18) 154.6421 estimate D2E/DX2 ! ! D33 D(9,2,17,15) 66.4604 estimate D2E/DX2 ! ! D34 D(9,2,17,18) -103.6034 estimate D2E/DX2 ! ! D35 D(14,2,17,15) 169.2699 estimate D2E/DX2 ! ! D36 D(14,2,17,18) -0.7939 estimate D2E/DX2 ! ! D37 D(11,3,4,1) 67.224 estimate D2E/DX2 ! ! D38 D(11,3,4,7) -56.6942 estimate D2E/DX2 ! ! D39 D(11,3,4,8) -171.584 estimate D2E/DX2 ! ! D40 D(13,3,4,1) 169.5648 estimate D2E/DX2 ! ! D41 D(13,3,4,7) 45.6466 estimate D2E/DX2 ! ! D42 D(13,3,4,8) -69.2432 estimate D2E/DX2 ! ! D43 D(15,3,4,1) -33.6251 estimate D2E/DX2 ! ! D44 D(15,3,4,7) -157.5433 estimate D2E/DX2 ! ! D45 D(15,3,4,8) 87.5669 estimate D2E/DX2 ! ! D46 D(4,3,11,9) -63.1893 estimate D2E/DX2 ! ! D47 D(4,3,11,12) 163.2658 estimate D2E/DX2 ! ! D48 D(4,3,11,20) 52.0118 estimate D2E/DX2 ! ! D49 D(13,3,11,9) -179.6098 estimate D2E/DX2 ! ! D50 D(13,3,11,12) 46.8453 estimate D2E/DX2 ! ! D51 D(13,3,11,20) -64.4087 estimate D2E/DX2 ! ! D52 D(15,3,11,9) 58.265 estimate D2E/DX2 ! ! D53 D(15,3,11,12) -75.2798 estimate D2E/DX2 ! ! D54 D(15,3,11,20) 173.4662 estimate D2E/DX2 ! ! D55 D(4,3,15,16) -154.6418 estimate D2E/DX2 ! ! D56 D(4,3,15,17) 35.2946 estimate D2E/DX2 ! ! D57 D(11,3,15,16) 103.6005 estimate D2E/DX2 ! ! D58 D(11,3,15,17) -66.4631 estimate D2E/DX2 ! ! D59 D(13,3,15,16) 0.7974 estimate D2E/DX2 ! ! D60 D(13,3,15,17) -169.2662 estimate D2E/DX2 ! ! D61 D(1,4,7,23) -26.5526 estimate D2E/DX2 ! ! D62 D(3,4,7,23) 98.6473 estimate D2E/DX2 ! ! D63 D(8,4,7,23) -145.0927 estimate D2E/DX2 ! ! D64 D(1,5,23,7) -29.1236 estimate D2E/DX2 ! ! D65 D(1,5,23,21) 69.2908 estimate D2E/DX2 ! ! D66 D(4,7,23,5) 29.1269 estimate D2E/DX2 ! ! D67 D(4,7,23,21) -69.2795 estimate D2E/DX2 ! ! D68 D(2,9,11,3) -0.002 estimate D2E/DX2 ! ! D69 D(2,9,11,12) 103.5045 estimate D2E/DX2 ! ! D70 D(2,9,11,20) -110.7813 estimate D2E/DX2 ! ! D71 D(10,9,11,3) -103.5054 estimate D2E/DX2 ! ! D72 D(10,9,11,12) 0.0011 estimate D2E/DX2 ! ! D73 D(10,9,11,20) 145.7153 estimate D2E/DX2 ! ! D74 D(19,9,11,3) 110.7802 estimate D2E/DX2 ! ! D75 D(19,9,11,12) -145.7133 estimate D2E/DX2 ! ! D76 D(19,9,11,20) 0.001 estimate D2E/DX2 ! ! D77 D(2,9,19,21) 112.0843 estimate D2E/DX2 ! ! D78 D(10,9,19,21) -155.3218 estimate D2E/DX2 ! ! D79 D(11,9,19,21) -2.0726 estimate D2E/DX2 ! ! D80 D(3,11,20,21) -112.083 estimate D2E/DX2 ! ! D81 D(9,11,20,21) 2.0711 estimate D2E/DX2 ! ! D82 D(12,11,20,21) 155.3202 estimate D2E/DX2 ! ! D83 D(3,15,17,2) 0.0012 estimate D2E/DX2 ! ! D84 D(3,15,17,18) 170.1688 estimate D2E/DX2 ! ! D85 D(16,15,17,2) -170.1663 estimate D2E/DX2 ! ! D86 D(16,15,17,18) 0.0013 estimate D2E/DX2 ! ! D87 D(9,19,21,20) 3.278 estimate D2E/DX2 ! ! D88 D(9,19,21,22) 119.4991 estimate D2E/DX2 ! ! D89 D(9,19,21,23) -113.8355 estimate D2E/DX2 ! ! D90 D(11,20,21,19) -3.2775 estimate D2E/DX2 ! ! D91 D(11,20,21,22) -119.4984 estimate D2E/DX2 ! ! D92 D(11,20,21,23) 113.8365 estimate D2E/DX2 ! ! D93 D(19,21,23,5) 26.1476 estimate D2E/DX2 ! ! D94 D(19,21,23,7) 89.6362 estimate D2E/DX2 ! ! D95 D(20,21,23,5) -89.6394 estimate D2E/DX2 ! ! D96 D(20,21,23,7) -26.1507 estimate D2E/DX2 ! ! D97 D(22,21,23,5) 148.2542 estimate D2E/DX2 ! ! D98 D(22,21,23,7) -148.2571 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.703142 -0.770574 1.434382 2 6 0 1.094204 -1.354824 0.100938 3 6 0 1.094147 1.354821 0.101100 4 6 0 0.703166 0.770391 1.434490 5 1 0 -0.288271 -1.160442 1.741117 6 1 0 1.421777 -1.142408 2.194439 7 1 0 -0.288204 1.160241 1.741375 8 1 0 1.421890 1.142094 2.194530 9 6 0 -0.628230 -0.700387 -0.996249 10 1 0 -0.367967 -1.416508 -1.752344 11 6 0 -0.628251 0.700468 -0.996204 12 1 0 -0.368023 1.416639 -1.752259 13 1 0 0.934713 2.428667 0.008286 14 1 0 0.934892 -2.428682 0.008030 15 6 0 2.023432 0.703236 -0.702515 16 1 0 2.618068 1.248395 -1.428594 17 6 0 2.023471 -0.703093 -0.702590 18 1 0 2.618154 -1.248142 -1.428713 19 8 0 -1.697341 -1.165021 -0.198786 20 8 0 -1.697353 1.165032 -0.198700 21 6 0 -2.361369 -0.000018 0.359082 22 1 0 -3.403307 -0.000012 0.012115 23 1 0 -2.218452 -0.000051 1.447304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507432 0.000000 3 C 2.539258 2.709645 0.000000 4 C 1.540965 2.539254 1.507433 0.000000 5 H 1.108595 2.153882 3.305644 2.192050 0.000000 6 H 1.110128 2.129594 3.274990 2.180074 1.769206 7 H 2.192044 3.305698 2.153894 1.108592 2.320683 8 H 2.180074 3.274921 2.129582 1.110130 2.903774 9 C 2.772263 2.144501 2.897350 3.137562 2.796497 10 H 3.423409 2.361441 3.640508 4.010706 3.503740 11 C 3.137566 2.897378 2.144507 2.772334 3.327386 12 H 4.010733 3.640529 2.361504 3.423515 4.341818 13 H 3.510344 3.787984 1.089577 2.199443 4.168944 14 H 2.199434 1.089579 3.787997 3.510349 2.471467 15 C 2.912320 2.396792 1.390658 2.512847 3.845595 16 H 3.992469 3.382067 2.161857 3.477440 4.929135 17 C 2.512861 1.390664 2.396783 2.912297 3.394852 18 H 3.477450 2.161860 3.382062 3.992441 4.301490 19 O 2.930042 2.813998 3.772524 3.489390 2.397649 20 O 3.489399 3.772565 2.813960 2.930110 3.340095 21 C 3.337852 3.720635 3.720583 3.337875 2.748516 22 H 4.413562 4.697979 4.697934 4.413592 3.746931 23 H 3.021520 3.823846 3.823775 3.021522 2.271218 6 7 8 9 10 6 H 0.000000 7 H 2.903704 0.000000 8 H 2.284502 1.769209 0.000000 9 C 3.818167 3.327482 4.216491 0.000000 10 H 4.342282 4.341897 5.032678 1.073427 0.000000 11 C 4.216516 2.796670 3.818232 1.400855 2.262981 12 H 5.032746 3.503939 4.342385 2.262975 2.833147 13 H 4.215338 2.471442 2.583075 3.639074 4.425174 14 H 2.583010 4.169031 4.215257 2.537505 2.412645 15 C 3.487224 3.394866 2.991207 3.014589 3.363665 16 H 4.502601 4.301499 3.816958 3.810922 4.015336 17 C 2.991289 3.845623 3.487108 2.667913 2.707383 18 H 3.817031 4.929167 4.502462 3.320553 3.008322 19 O 3.931531 3.340170 4.558546 1.412385 2.060103 20 O 4.558549 2.397835 3.931635 2.293228 3.293239 21 C 4.357268 2.748627 4.357332 2.308941 3.230823 22 H 5.417476 3.747051 5.417552 3.034531 3.785904 23 H 3.887732 2.271258 3.887793 2.998371 3.958332 11 12 13 14 15 11 C 0.000000 12 H 1.073424 0.000000 13 H 2.537426 2.412642 0.000000 14 H 3.639159 4.425234 4.857349 0.000000 15 C 2.667899 2.707391 2.160477 3.390974 0.000000 16 H 3.320508 3.008289 2.508256 4.291604 1.085348 17 C 3.014602 3.363675 3.390967 2.160473 1.406329 18 H 3.810944 4.015345 4.291604 2.508242 2.165395 19 O 2.293224 3.293225 4.459280 2.927159 4.193838 20 O 1.412378 2.060090 2.927010 4.459398 3.783031 21 C 2.308935 3.230806 4.109224 4.109377 4.565965 22 H 3.034521 3.785877 4.971611 4.971763 5.518582 23 H 2.998366 3.958321 4.232244 4.232415 4.807277 16 17 18 19 20 16 H 0.000000 17 C 2.165394 0.000000 18 H 2.496537 1.085348 0.000000 19 O 5.095072 3.783073 4.488109 0.000000 20 O 4.488034 4.193844 5.095090 2.330053 0.000000 21 C 5.435910 4.565992 5.435961 1.452371 1.452370 22 H 6.315942 5.518609 6.315996 2.076546 2.076548 23 H 5.763795 4.807309 5.763850 2.082864 2.082857 21 22 23 21 C 0.000000 22 H 1.098190 0.000000 23 H 1.097567 1.861088 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.703142 0.770574 1.434382 2 6 0 -1.094204 1.354824 0.100938 3 6 0 -1.094147 -1.354821 0.101100 4 6 0 -0.703166 -0.770391 1.434490 5 1 0 0.288271 1.160442 1.741117 6 1 0 -1.421777 1.142408 2.194439 7 1 0 0.288204 -1.160241 1.741375 8 1 0 -1.421890 -1.142094 2.194530 9 6 0 0.628230 0.700387 -0.996249 10 1 0 0.367967 1.416508 -1.752344 11 6 0 0.628251 -0.700468 -0.996204 12 1 0 0.368023 -1.416639 -1.752259 13 1 0 -0.934713 -2.428667 0.008286 14 1 0 -0.934893 2.428682 0.008030 15 6 0 -2.023432 -0.703236 -0.702515 16 1 0 -2.618068 -1.248396 -1.428594 17 6 0 -2.023471 0.703093 -0.702590 18 1 0 -2.618154 1.248141 -1.428713 19 8 0 1.697341 1.165021 -0.198786 20 8 0 1.697353 -1.165032 -0.198700 21 6 0 2.361369 0.000018 0.359082 22 1 0 3.403307 0.000013 0.012115 23 1 0 2.218452 0.000051 1.447304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000335 1.0977953 1.0231743 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.328746343659 1.456173527713 2.710589103850 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.328746343659 1.456173527713 2.710589103850 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.328746343659 1.456173527713 2.710589103850 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.328746343659 1.456173527713 2.710589103850 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.067746652610 2.560245868260 0.190745130310 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.067746652610 2.560245868260 0.190745130310 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.067746652610 2.560245868260 0.190745130310 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.067746652610 2.560245868260 0.190745130310 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.067637880926 -2.560241099060 0.191051265944 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.067637880926 -2.560241099060 0.191051265944 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.067637880926 -2.560241099060 0.191051265944 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.067637880926 -2.560241099060 0.191051265944 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.328791095807 -1.455828302658 2.710793194272 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.328791095807 -1.455828302658 2.710793194272 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.328791095807 -1.455828302658 2.710793194272 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.328791095807 -1.455828302658 2.710793194272 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.544752558798 2.192917662535 3.290234249221 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.544752558798 2.192917662535 3.290234249221 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 0.544752558798 2.192917662535 3.290234249221 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 -2.686769828254 2.158837674200 4.146888679233 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 -2.686769828254 2.158837674200 4.146888679233 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 -2.686769828254 2.158837674200 4.146888679233 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 71 - 71 0.544626852670 -2.192537648735 3.290721798563 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 72 - 72 0.544626852670 -2.192537648735 3.290721798563 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 P 1 bf 73 - 75 0.544626852670 -2.192537648735 3.290721798563 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 -2.686982475902 -2.158245455874 4.147060644311 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 -2.686982475902 -2.158245455874 4.147060644311 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 -2.686982475902 -2.158245455874 4.147060644311 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 1.187182144720 1.323539839121 -1.882637816252 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 82 - 85 1.187182144720 1.323539839121 -1.882637816252 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 86 - 89 1.187182144720 1.323539839121 -1.882637816252 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 1.187182144720 1.323539839121 -1.882637816252 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 96 - 96 0.695356072768 2.676812305576 -3.311450296696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 97 - 97 0.695356072768 2.676812305576 -3.311450296696 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 P 1 bf 98 - 100 0.695356072768 2.676812305576 -3.311450296696 0.1100000000D+01 0.1000000000D+01 Atom C11 Shell 36 S 6 bf 101 - 101 1.187222375577 -1.323692462754 -1.882552778576 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 37 SP 3 bf 102 - 105 1.187222375577 -1.323692462754 -1.882552778576 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 38 SP 1 bf 106 - 109 1.187222375577 -1.323692462754 -1.882552778576 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 39 D 1 bf 110 - 115 1.187222375577 -1.323692462754 -1.882552778576 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 0.695463002916 -2.677059618609 -3.311289669975 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 0.695463002916 -2.677059618609 -3.311289669975 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 0.695463002916 -2.677059618609 -3.311289669975 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -1.766350865645 -4.589515885744 0.015658224646 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -1.766350865645 -4.589515885744 0.015658224646 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -1.766350865645 -4.589515885744 0.015658224646 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -1.766691021944 4.589543456032 0.015174454756 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -1.766691021944 4.589543456032 0.015174454756 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -1.766691021944 4.589543456032 0.015174454756 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -3.823732284571 -1.328924259368 -1.327561000335 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 132 - 135 -3.823732284571 -1.328924259368 -1.327561000335 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 136 - 139 -3.823732284571 -1.328924259368 -1.327561000335 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -3.823732284571 -1.328924259368 -1.327561000335 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 146 - 146 -4.947431260606 -2.359125700270 -2.699651461175 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 147 - 147 -4.947431260606 -2.359125700270 -2.699651461175 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 55 P 1 bf 148 - 150 -4.947431260606 -2.359125700270 -2.699651461175 0.1100000000D+01 0.1000000000D+01 Atom C17 Shell 56 S 6 bf 151 - 151 -3.823806532635 1.328652403352 -1.327702729795 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 57 SP 3 bf 152 - 155 -3.823806532635 1.328652403352 -1.327702729795 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 58 SP 1 bf 156 - 159 -3.823806532635 1.328652403352 -1.327702729795 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 59 D 1 bf 160 - 165 -3.823806532635 1.328652403352 -1.327702729795 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 -4.947594751194 2.358645510312 -2.699876338584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 -4.947594751194 2.358645510312 -2.699876338584 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 -4.947594751194 2.358645510312 -2.699876338584 0.1100000000D+01 0.1000000000D+01 Atom O19 Shell 63 S 6 bf 171 - 171 3.207508959077 2.201571268312 -0.375651145143 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 64 SP 3 bf 172 - 175 3.207508959077 2.201571268312 -0.375651145143 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 65 SP 1 bf 176 - 179 3.207508959077 2.201571268312 -0.375651145143 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 66 D 1 bf 180 - 185 3.207508959077 2.201571268312 -0.375651145143 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 67 S 6 bf 186 - 186 3.207532544969 -2.201590776792 -0.375488628695 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 68 SP 3 bf 187 - 190 3.207532544969 -2.201590776792 -0.375488628695 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 69 SP 1 bf 191 - 194 3.207532544969 -2.201590776792 -0.375488628695 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 70 D 1 bf 195 - 200 3.207532544969 -2.201590776792 -0.375488628695 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 71 S 6 bf 201 - 201 4.462340478225 0.000034913423 0.678566593158 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 72 SP 3 bf 202 - 205 4.462340478225 0.000034913423 0.678566593158 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 73 SP 1 bf 206 - 209 4.462340478225 0.000034913423 0.678566593158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 74 D 1 bf 210 - 215 4.462340478225 0.000034913423 0.678566593158 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 6.431317945673 0.000023981627 0.022893986009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 6.431317945673 0.000023981627 0.022893986009 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 6.431317945673 0.000023981627 0.022893986009 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 4.192266488478 0.000097218620 2.735008144939 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 4.192266488478 0.000097218620 2.735008144939 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 4.192266488478 0.000097218620 2.735008144939 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4901332613 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.71D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.499624029 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17098 -19.17098 -10.29395 -10.24172 -10.24120 Alpha occ. eigenvalues -- -10.18863 -10.18860 -10.18105 -10.18086 -10.16720 Alpha occ. eigenvalues -- -10.16668 -1.08843 -0.99971 -0.83547 -0.76065 Alpha occ. eigenvalues -- -0.73430 -0.73252 -0.64124 -0.61216 -0.59932 Alpha occ. eigenvalues -- -0.58697 -0.52703 -0.51101 -0.49296 -0.47012 Alpha occ. eigenvalues -- -0.44257 -0.44227 -0.43475 -0.40685 -0.39897 Alpha occ. eigenvalues -- -0.38825 -0.38552 -0.37202 -0.35590 -0.34743 Alpha occ. eigenvalues -- -0.32431 -0.31720 -0.31335 -0.27962 -0.20299 Alpha occ. eigenvalues -- -0.18441 Alpha virt. eigenvalues -- -0.00013 0.01688 0.07995 0.10680 0.11284 Alpha virt. eigenvalues -- 0.12073 0.12476 0.13249 0.14404 0.14628 Alpha virt. eigenvalues -- 0.16372 0.16800 0.17534 0.19147 0.19190 Alpha virt. eigenvalues -- 0.20298 0.22831 0.23497 0.24211 0.25173 Alpha virt. eigenvalues -- 0.30800 0.31194 0.32586 0.35715 0.43452 Alpha virt. eigenvalues -- 0.46899 0.47320 0.48715 0.51055 0.51836 Alpha virt. eigenvalues -- 0.54053 0.54075 0.55055 0.56053 0.57138 Alpha virt. eigenvalues -- 0.60166 0.61518 0.62792 0.64116 0.67546 Alpha virt. eigenvalues -- 0.68293 0.70209 0.71524 0.73884 0.76146 Alpha virt. eigenvalues -- 0.77037 0.78963 0.79361 0.79976 0.82183 Alpha virt. eigenvalues -- 0.83524 0.83811 0.84418 0.86194 0.86468 Alpha virt. eigenvalues -- 0.87179 0.87509 0.87976 0.90291 0.90822 Alpha virt. eigenvalues -- 0.92311 0.93556 0.99400 0.99974 1.01848 Alpha virt. eigenvalues -- 1.02578 1.07831 1.08864 1.11294 1.17071 Alpha virt. eigenvalues -- 1.17636 1.21181 1.22002 1.27045 1.27307 Alpha virt. eigenvalues -- 1.33341 1.34015 1.36825 1.39069 1.39574 Alpha virt. eigenvalues -- 1.44398 1.44530 1.47318 1.49364 1.57978 Alpha virt. eigenvalues -- 1.58881 1.61619 1.66091 1.70211 1.70261 Alpha virt. eigenvalues -- 1.72155 1.72807 1.76999 1.80711 1.84709 Alpha virt. eigenvalues -- 1.85554 1.86997 1.89888 1.91281 1.91392 Alpha virt. eigenvalues -- 1.91751 1.92085 1.94472 1.94766 1.96209 Alpha virt. eigenvalues -- 1.99030 2.00951 2.02047 2.05291 2.06067 Alpha virt. eigenvalues -- 2.06309 2.06698 2.08338 2.13529 2.15160 Alpha virt. eigenvalues -- 2.21536 2.25505 2.26585 2.27568 2.28557 Alpha virt. eigenvalues -- 2.30295 2.32467 2.33995 2.36528 2.39039 Alpha virt. eigenvalues -- 2.39819 2.43139 2.43814 2.44546 2.45304 Alpha virt. eigenvalues -- 2.46767 2.47829 2.49602 2.50471 2.52961 Alpha virt. eigenvalues -- 2.55558 2.55574 2.58725 2.58914 2.60647 Alpha virt. eigenvalues -- 2.61884 2.62135 2.63839 2.69591 2.72017 Alpha virt. eigenvalues -- 2.72878 2.75372 2.76313 2.77373 2.80450 Alpha virt. eigenvalues -- 2.81259 2.83925 2.88995 2.89192 2.91822 Alpha virt. eigenvalues -- 2.95899 2.98217 3.06873 3.09744 3.10842 Alpha virt. eigenvalues -- 3.23882 3.25171 3.26128 3.27564 3.28234 Alpha virt. eigenvalues -- 3.33136 3.35191 3.37728 3.41073 3.47760 Alpha virt. eigenvalues -- 3.53478 3.68067 3.77212 4.08010 4.22002 Alpha virt. eigenvalues -- 4.26321 4.37024 4.41052 4.54296 4.54482 Alpha virt. eigenvalues -- 4.60764 4.68643 4.86216 5.12581 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17098 -19.17098 -10.29395 -10.24172 -10.24120 1 1 C 1S 0.00002 -0.00001 -0.00004 -0.00011 -0.00016 2 2S 0.00006 -0.00006 -0.00009 -0.00015 -0.00035 3 2PX 0.00005 0.00001 -0.00009 -0.00011 -0.00012 4 2PY 0.00000 0.00001 0.00006 0.00005 -0.00003 5 2PZ -0.00004 -0.00003 0.00001 0.00020 0.00028 6 3S -0.00059 0.00045 0.00082 -0.00025 0.00028 7 3PX -0.00001 0.00013 0.00011 0.00068 0.00170 8 3PY 0.00043 0.00011 -0.00001 -0.00025 -0.00109 9 3PZ 0.00058 0.00006 -0.00061 -0.00029 -0.00046 10 4XX 0.00007 0.00002 -0.00008 -0.00008 -0.00015 11 4YY 0.00002 0.00000 -0.00005 -0.00012 -0.00013 12 4ZZ 0.00002 -0.00002 -0.00002 -0.00014 -0.00020 13 4XY 0.00001 0.00000 0.00003 0.00003 -0.00005 14 4XZ -0.00004 -0.00002 0.00005 0.00001 0.00002 15 4YZ -0.00001 0.00000 -0.00003 -0.00006 0.00002 16 2 C 1S -0.00002 -0.00001 0.00006 -0.00007 -0.00023 17 2S -0.00013 -0.00007 0.00018 -0.00046 -0.00110 18 2PX 0.00003 0.00005 0.00004 -0.00005 0.00001 19 2PY 0.00000 0.00001 -0.00005 0.00005 0.00011 20 2PZ 0.00001 0.00002 0.00002 -0.00005 -0.00017 21 3S 0.00134 0.00049 -0.00121 0.00187 0.00513 22 3PX -0.00017 -0.00027 -0.00031 0.00109 0.00118 23 3PY -0.00061 -0.00021 0.00085 -0.00048 -0.00188 24 3PZ -0.00018 -0.00037 -0.00045 -0.00003 -0.00002 25 4XX 0.00003 0.00002 0.00005 -0.00004 -0.00009 26 4YY 0.00000 -0.00001 0.00006 -0.00024 -0.00035 27 4ZZ 0.00000 0.00001 0.00006 -0.00012 -0.00022 28 4XY 0.00001 0.00001 0.00003 -0.00008 -0.00013 29 4XZ 0.00002 0.00000 -0.00004 -0.00011 -0.00016 30 4YZ 0.00000 0.00001 0.00002 0.00004 0.00008 31 3 C 1S 0.00002 -0.00001 0.00006 -0.00007 0.00023 32 2S 0.00012 -0.00009 0.00018 -0.00047 0.00110 33 2PX -0.00002 0.00005 0.00004 -0.00005 -0.00001 34 2PY 0.00000 -0.00001 0.00005 -0.00005 0.00011 35 2PZ -0.00001 0.00002 0.00002 -0.00005 0.00017 36 3S -0.00126 0.00066 -0.00121 0.00188 -0.00513 37 3PX 0.00013 -0.00029 -0.00031 0.00109 -0.00117 38 3PY -0.00058 0.00029 -0.00085 0.00048 -0.00187 39 3PZ 0.00013 -0.00039 -0.00045 -0.00003 0.00002 40 4XX -0.00003 0.00002 0.00005 -0.00004 0.00009 41 4YY -0.00001 -0.00001 0.00006 -0.00024 0.00035 42 4ZZ 0.00000 0.00001 0.00006 -0.00013 0.00022 43 4XY 0.00001 -0.00001 -0.00003 0.00008 -0.00013 44 4XZ -0.00002 0.00000 -0.00004 -0.00011 0.00016 45 4YZ 0.00000 -0.00001 -0.00002 -0.00004 0.00008 46 4 C 1S -0.00002 -0.00001 -0.00004 -0.00011 0.00016 47 2S -0.00007 -0.00005 -0.00009 -0.00015 0.00035 48 2PX -0.00005 0.00002 -0.00009 -0.00011 0.00012 49 2PY 0.00000 -0.00001 -0.00006 -0.00005 -0.00003 50 2PZ 0.00003 -0.00003 0.00001 0.00020 -0.00028 51 3S 0.00064 0.00037 0.00082 -0.00025 -0.00028 52 3PX 0.00002 0.00013 0.00011 0.00069 -0.00170 53 3PY 0.00041 -0.00017 0.00001 0.00025 -0.00109 54 3PZ -0.00057 0.00013 -0.00061 -0.00029 0.00046 55 4XX -0.00006 0.00002 -0.00008 -0.00008 0.00015 56 4YY -0.00002 0.00001 -0.00005 -0.00012 0.00013 57 4ZZ -0.00003 -0.00001 -0.00002 -0.00014 0.00020 58 4XY 0.00001 0.00000 -0.00003 -0.00003 -0.00005 59 4XZ 0.00003 -0.00002 0.00005 0.00001 -0.00002 60 4YZ -0.00001 0.00000 0.00003 0.00006 0.00002 61 5 H 1S 0.00010 0.00002 -0.00008 -0.00004 -0.00017 62 2S -0.00039 -0.00034 0.00008 -0.00044 -0.00045 63 3PX 0.00002 0.00001 -0.00001 -0.00001 -0.00003 64 3PY 0.00000 0.00000 0.00000 0.00005 0.00002 65 3PZ 0.00002 0.00003 -0.00002 0.00006 0.00005 66 6 H 1S -0.00004 -0.00003 0.00003 0.00008 0.00016 67 2S -0.00019 -0.00003 0.00020 0.00060 0.00099 68 3PX -0.00003 -0.00001 0.00003 0.00004 0.00004 69 3PY 0.00000 0.00000 -0.00002 -0.00002 0.00000 70 3PZ 0.00001 0.00000 -0.00002 -0.00007 -0.00009 71 7 H 1S -0.00009 0.00003 -0.00008 -0.00004 0.00017 72 2S 0.00034 -0.00038 0.00008 -0.00044 0.00045 73 3PX -0.00002 0.00001 -0.00001 -0.00001 0.00003 74 3PY 0.00000 0.00000 0.00000 -0.00005 0.00002 75 3PZ -0.00001 0.00004 -0.00002 0.00006 -0.00005 76 8 H 1S 0.00004 -0.00003 0.00003 0.00008 -0.00016 77 2S 0.00019 -0.00005 0.00020 0.00060 -0.00099 78 3PX 0.00003 -0.00002 0.00003 0.00004 -0.00004 79 3PY 0.00000 0.00000 0.00002 0.00002 0.00000 80 3PZ -0.00001 0.00000 -0.00002 -0.00007 0.00009 81 9 C 1S 0.00001 0.00000 -0.00014 0.70133 0.70325 82 2S 0.00013 0.00022 -0.00043 0.03466 0.03594 83 2PX 0.00021 0.00014 0.00001 0.00032 0.00025 84 2PY 0.00012 0.00011 0.00014 0.00020 -0.00014 85 2PZ 0.00014 0.00011 0.00000 0.00057 0.00069 86 3S -0.00167 -0.00129 0.00103 -0.00796 -0.02235 87 3PX -0.00102 -0.00036 0.00067 0.00009 -0.00037 88 3PY -0.00055 -0.00046 -0.00050 -0.00061 0.00606 89 3PZ -0.00089 -0.00028 0.00078 -0.00122 -0.00442 90 4XX 0.00013 0.00007 0.00006 -0.00632 -0.00603 91 4YY 0.00016 0.00000 -0.00004 -0.00633 -0.00558 92 4ZZ 0.00009 0.00004 -0.00005 -0.00622 -0.00588 93 4XY 0.00004 0.00007 -0.00004 0.00007 -0.00007 94 4XZ 0.00009 0.00004 0.00015 0.00017 0.00014 95 4YZ 0.00001 0.00006 0.00000 -0.00016 -0.00011 96 10 H 1S 0.00003 0.00011 0.00005 -0.00027 -0.00024 97 2S -0.00004 0.00010 0.00033 0.00135 0.00002 98 3PX 0.00000 -0.00003 -0.00002 -0.00006 -0.00012 99 3PY 0.00005 0.00001 -0.00001 0.00010 0.00004 100 3PZ -0.00004 -0.00001 -0.00001 -0.00005 -0.00018 101 11 C 1S -0.00001 0.00000 -0.00014 0.70287 -0.70171 102 2S -0.00010 0.00024 -0.00043 0.03474 -0.03587 103 2PX -0.00019 0.00016 0.00001 0.00032 -0.00025 104 2PY 0.00010 -0.00013 -0.00014 -0.00020 -0.00014 105 2PZ -0.00012 0.00012 0.00000 0.00057 -0.00068 106 3S 0.00149 -0.00150 0.00103 -0.00801 0.02233 107 3PX 0.00097 -0.00049 0.00067 0.00009 0.00037 108 3PY -0.00048 0.00053 0.00050 0.00059 0.00607 109 3PZ 0.00085 -0.00040 0.00078 -0.00123 0.00442 110 4XX -0.00012 0.00009 0.00006 -0.00633 0.00602 111 4YY -0.00016 0.00002 -0.00004 -0.00634 0.00556 112 4ZZ -0.00009 0.00005 -0.00005 -0.00624 0.00587 113 4XY 0.00003 -0.00008 0.00004 -0.00007 -0.00007 114 4XZ -0.00009 0.00006 0.00015 0.00017 -0.00014 115 4YZ 0.00000 -0.00006 0.00000 0.00016 -0.00011 116 12 H 1S -0.00001 0.00011 0.00005 -0.00027 0.00024 117 2S 0.00005 0.00009 0.00033 0.00135 -0.00002 118 3PX -0.00001 -0.00002 -0.00002 -0.00006 0.00012 119 3PY 0.00005 -0.00002 0.00001 -0.00010 0.00004 120 3PZ 0.00004 -0.00001 -0.00001 -0.00005 0.00018 121 13 H 1S -0.00001 0.00002 -0.00001 -0.00006 0.00008 122 2S -0.00011 0.00006 -0.00029 -0.00002 -0.00007 123 3PX -0.00002 0.00003 0.00004 -0.00006 0.00010 124 3PY 0.00000 0.00000 -0.00002 0.00005 -0.00004 125 3PZ -0.00001 0.00002 0.00002 -0.00001 -0.00002 126 14 H 1S 0.00001 0.00002 -0.00001 -0.00006 -0.00008 127 2S 0.00012 0.00004 -0.00029 -0.00002 0.00007 128 3PX 0.00002 0.00003 0.00004 -0.00005 -0.00010 129 3PY 0.00000 0.00000 0.00002 -0.00005 -0.00004 130 3PZ 0.00001 0.00002 0.00002 -0.00001 0.00002 131 15 C 1S -0.00002 0.00001 -0.00002 -0.00010 0.00006 132 2S -0.00011 0.00008 -0.00008 -0.00018 0.00014 133 2PX 0.00000 -0.00001 -0.00001 -0.00006 0.00004 134 2PY 0.00000 0.00002 -0.00005 -0.00002 -0.00002 135 2PZ 0.00001 -0.00002 0.00001 0.00002 0.00002 136 3S 0.00126 -0.00078 0.00025 0.00054 0.00109 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0.006127 -0.000126 -0.000201 -0.000034 19 O -0.008008 -0.020243 -0.000630 0.001208 0.016066 0.000090 20 O 0.001208 -0.000630 -0.020246 -0.008002 -0.000036 -0.000033 21 C -0.000273 0.000248 0.000248 -0.000273 -0.001318 -0.000031 22 H 0.000086 -0.000126 -0.000126 0.000086 0.000308 -0.000002 23 H 0.000435 0.000879 0.000879 0.000434 -0.002280 0.000048 7 8 9 10 11 12 1 C -0.030753 -0.032722 -0.009614 0.001260 -0.018416 0.000303 2 C 0.001873 0.002092 0.159669 -0.030505 -0.013141 0.001753 3 C -0.033836 -0.038579 -0.013140 0.001753 0.159670 -0.030502 4 C 0.361420 0.381684 -0.018417 0.000303 -0.009612 0.001261 5 H -0.015446 0.004870 -0.012585 0.000720 0.001349 -0.000068 6 H 0.004869 -0.014870 0.002564 -0.000107 0.000420 0.000007 7 H 0.645210 -0.040860 0.001349 -0.000068 -0.012580 0.000719 8 H -0.040860 0.638821 0.000420 0.000007 0.002564 -0.000107 9 C 0.001349 0.000420 4.897974 0.394473 0.451462 -0.039757 10 H -0.000068 0.000007 0.394473 0.581377 -0.039756 -0.001060 11 C -0.012580 0.002564 0.451462 -0.039756 4.897970 0.394473 12 H 0.000719 -0.000107 -0.039757 -0.001060 0.394473 0.581378 13 H -0.001377 -0.001069 0.001970 -0.000049 -0.014146 -0.002130 14 H -0.000180 -0.000133 -0.014144 -0.002130 0.001969 -0.000049 15 C 0.004067 -0.006215 -0.032292 0.002432 -0.034575 -0.006507 16 H -0.000201 -0.000034 0.000032 0.000003 0.001015 0.000639 17 C 0.000966 0.002146 -0.034576 -0.006507 -0.032291 0.002432 18 H 0.000017 0.000006 0.001014 0.000639 0.000032 0.000003 19 O -0.000036 -0.000033 0.205963 -0.036935 -0.033159 0.002429 20 O 0.016060 0.000090 -0.033159 0.002429 0.205962 -0.036936 21 C -0.001317 -0.000031 -0.050598 0.005391 -0.050598 0.005391 22 H 0.000308 -0.000002 0.002910 0.000103 0.002910 0.000104 23 H -0.002279 0.000048 0.005075 -0.000373 0.005076 -0.000373 13 14 15 16 17 18 1 C 0.005473 -0.048577 -0.029155 -0.000126 -0.026361 0.005258 2 C 0.000176 0.373932 -0.048920 0.006127 0.505194 -0.051759 3 C 0.373932 0.000176 0.505194 -0.051760 -0.048923 0.006127 4 C -0.048577 0.005473 -0.026361 0.005258 -0.029154 -0.000126 5 H -0.000180 -0.001376 0.000966 0.000017 0.004067 -0.000201 6 H -0.000133 -0.001070 0.002146 0.000007 -0.006213 -0.000034 7 H -0.001377 -0.000180 0.004067 -0.000201 0.000966 0.000017 8 H -0.001069 -0.000133 -0.006215 -0.000034 0.002146 0.000006 9 C 0.001970 -0.014144 -0.032292 0.000032 -0.034576 0.001014 10 H -0.000049 -0.002130 0.002432 0.000003 -0.006507 0.000639 11 C -0.014146 0.001969 -0.034575 0.001015 -0.032291 0.000032 12 H -0.002130 -0.000049 -0.006507 0.000639 0.002432 0.000003 13 H 0.641896 -0.000004 -0.040293 -0.008028 0.007216 -0.000143 14 H -0.000004 0.641899 0.007216 -0.000143 -0.040293 -0.008028 15 C -0.040293 0.007216 4.882062 0.378598 0.550082 -0.049001 16 H -0.008028 -0.000143 0.378598 0.653963 -0.049002 -0.007979 17 C 0.007216 -0.040293 0.550082 -0.049002 4.882062 0.378598 18 H -0.000143 -0.008028 -0.049001 -0.007979 0.378598 0.653962 19 O -0.000025 0.001413 0.001011 0.000002 0.001012 -0.000033 20 O 0.001414 -0.000025 0.001012 -0.000033 0.001011 0.000002 21 C -0.000081 -0.000081 -0.000137 0.000000 -0.000137 0.000000 22 H 0.000001 0.000001 0.000013 0.000000 0.000013 0.000000 23 H 0.000016 0.000016 -0.000071 0.000000 -0.000071 0.000000 19 20 21 22 23 1 C -0.008008 0.001208 -0.000273 0.000086 0.000435 2 C -0.020243 -0.000630 0.000248 -0.000126 0.000879 3 C -0.000630 -0.020246 0.000248 -0.000126 0.000879 4 C 0.001208 -0.008002 -0.000273 0.000086 0.000434 5 H 0.016066 -0.000036 -0.001318 0.000308 -0.002280 6 H 0.000090 -0.000033 -0.000031 -0.000002 0.000048 7 H -0.000036 0.016060 -0.001317 0.000308 -0.002279 8 H -0.000033 0.000090 -0.000031 -0.000002 0.000048 9 C 0.205963 -0.033159 -0.050598 0.002910 0.005075 10 H -0.036935 0.002429 0.005391 0.000103 -0.000373 11 C -0.033159 0.205962 -0.050598 0.002910 0.005076 12 H 0.002429 -0.036936 0.005391 0.000104 -0.000373 13 H -0.000025 0.001414 -0.000081 0.000001 0.000016 14 H 0.001413 -0.000025 -0.000081 0.000001 0.000016 15 C 0.001011 0.001012 -0.000137 0.000013 -0.000071 16 H 0.000002 -0.000033 0.000000 0.000000 0.000000 17 C 0.001012 0.001011 -0.000137 0.000013 -0.000071 18 H -0.000033 0.000002 0.000000 0.000000 0.000000 19 O 8.256480 -0.039997 0.245793 -0.037328 -0.047588 20 O -0.039997 8.256485 0.245792 -0.037328 -0.047589 21 C 0.245793 0.245792 4.559980 0.375522 0.368480 22 H -0.037328 -0.037328 0.375522 0.642118 -0.063812 23 H -0.047588 -0.047589 0.368480 -0.063812 0.674657 Mulliken charges: 1 1 C -0.184190 2 C -0.127194 3 C -0.127187 4 C -0.184188 5 H 0.102079 6 H 0.101901 7 H 0.102075 8 H 0.101906 9 C 0.133405 10 H 0.126600 11 C 0.133404 12 H 0.126599 13 H 0.084142 14 H 0.084137 15 C -0.061271 16 H 0.071647 17 C -0.061271 18 H 0.071647 19 O -0.507454 20 O -0.507453 21 C 0.298030 22 H 0.114242 23 H 0.108394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019791 2 C -0.043057 3 C -0.043045 4 C 0.019792 9 C 0.260006 11 C 0.260003 15 C 0.010376 17 C 0.010376 19 O -0.507454 20 O -0.507453 21 C 0.520666 Electronic spatial extent (au): = 1390.8945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3154 Y= 0.0000 Z= -0.1884 Tot= 0.3674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8458 YY= -66.1938 ZZ= -61.7555 XY= -0.0001 XZ= 2.5562 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2474 YY= -1.5954 ZZ= 2.8428 XY= -0.0001 XZ= 2.5562 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.9595 YYY= -0.0006 ZZZ= -2.8197 XYY= -5.2235 XXY= 0.0004 XXZ= 1.5624 XZZ= 3.9998 YZZ= 0.0000 YYZ= -5.0495 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5904 YYYY= -455.3358 ZZZZ= -407.6888 XXXY= 0.0007 XXXZ= 19.1403 YYYX= -0.0011 YYYZ= 0.0006 ZZZX= -0.4883 ZZZY= -0.0006 XXYY= -253.8496 XXZZ= -216.7754 YYZZ= -138.1502 XXYZ= 0.0011 YYXZ= 3.4671 ZZXY= -0.0007 N-N= 6.604901332613D+02 E-N=-2.486072908878D+03 KE= 4.958256966318D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170983 29.026822 2 O -19.170979 29.027057 3 O -10.293954 15.890359 4 O -10.241723 15.883045 5 O -10.241196 15.894627 6 O -10.188630 15.892562 7 O -10.188604 15.885308 8 O -10.181053 15.883366 9 O -10.180857 15.890219 10 O -10.167196 15.876665 11 O -10.166684 15.886750 12 O -1.088435 2.285991 13 O -0.999711 2.769675 14 O -0.835471 1.397953 15 O -0.760652 1.682563 16 O -0.734296 1.502868 17 O -0.732521 1.519153 18 O -0.641239 1.904128 19 O -0.612158 1.613587 20 O -0.599319 1.546678 21 O -0.586966 1.404211 22 O -0.527031 1.245816 23 O -0.511009 1.103670 24 O -0.492957 1.045429 25 O -0.470115 1.361001 26 O -0.442574 1.028515 27 O -0.442274 1.604415 28 O -0.434755 1.689007 29 O -0.406846 1.393222 30 O -0.398971 1.217284 31 O -0.388255 1.806753 32 O -0.385520 1.218931 33 O -0.372020 1.430861 34 O -0.355902 1.379812 35 O -0.347430 2.473048 36 O -0.324309 1.478366 37 O -0.317197 1.404466 38 O -0.313354 1.764997 39 O -0.279617 1.501375 40 O -0.202995 1.350184 41 O -0.184413 1.752109 42 V -0.000126 1.510256 43 V 0.016878 1.635817 44 V 0.079954 0.955576 45 V 0.106799 1.045792 46 V 0.112837 1.987833 47 V 0.120731 0.961801 48 V 0.124763 1.536286 49 V 0.132493 1.341595 50 V 0.144044 1.250277 51 V 0.146275 1.258419 52 V 0.163724 1.904857 53 V 0.167997 1.657498 54 V 0.175343 1.300809 55 V 0.191467 1.265260 56 V 0.191897 1.980953 57 V 0.202977 1.232316 58 V 0.228313 1.227121 59 V 0.234973 1.165000 60 V 0.242114 1.420270 61 V 0.251728 1.456267 62 V 0.308004 1.686391 63 V 0.311938 1.501839 64 V 0.325860 1.921884 65 V 0.357154 2.532163 66 V 0.434524 1.964479 67 V 0.468993 1.784838 68 V 0.473198 1.808265 69 V 0.487150 1.666369 70 V 0.510551 2.002615 71 V 0.518356 2.011730 72 V 0.540526 1.915367 73 V 0.540747 2.450151 74 V 0.550555 1.925541 75 V 0.560528 2.261028 76 V 0.571379 2.152111 77 V 0.601661 2.269747 78 V 0.615177 1.932030 79 V 0.627925 2.010636 80 V 0.641162 2.477690 81 V 0.675460 2.494560 82 V 0.682929 2.501898 83 V 0.702086 2.455404 84 V 0.715238 2.454791 85 V 0.738842 2.561784 86 V 0.761455 2.378442 87 V 0.770366 2.348529 88 V 0.789630 2.627855 89 V 0.793611 2.416098 90 V 0.799759 2.402411 91 V 0.821832 2.505585 92 V 0.835237 2.558348 93 V 0.838114 2.622512 94 V 0.844184 2.264316 95 V 0.861941 2.492740 96 V 0.864676 2.537326 97 V 0.871793 2.744723 98 V 0.875093 2.429735 99 V 0.879756 2.381050 100 V 0.902908 2.612913 101 V 0.908216 2.562266 102 V 0.923111 2.463751 103 V 0.935556 2.570844 104 V 0.994004 2.320400 105 V 0.999743 2.223940 106 V 1.018482 2.823458 107 V 1.025783 2.281253 108 V 1.078314 3.045557 109 V 1.088638 2.880780 110 V 1.112940 2.425012 111 V 1.170706 2.973022 112 V 1.176357 2.644316 113 V 1.211810 2.394856 114 V 1.220018 2.442599 115 V 1.270454 2.581554 116 V 1.273074 2.518815 117 V 1.333410 2.569818 118 V 1.340145 2.760248 119 V 1.368247 2.510910 120 V 1.390687 2.545262 121 V 1.395741 2.529950 122 V 1.443983 2.763541 123 V 1.445304 2.543792 124 V 1.473182 2.642925 125 V 1.493636 2.868929 126 V 1.579780 2.700225 127 V 1.588807 2.664687 128 V 1.616192 2.790163 129 V 1.660911 2.818335 130 V 1.702111 2.722450 131 V 1.702606 2.852259 132 V 1.721554 2.904291 133 V 1.728074 2.815855 134 V 1.769987 3.030467 135 V 1.807110 3.092626 136 V 1.847091 3.126810 137 V 1.855542 3.082447 138 V 1.869970 3.156883 139 V 1.898878 3.153634 140 V 1.912808 3.300092 141 V 1.913923 3.393055 142 V 1.917510 3.378834 143 V 1.920850 3.235475 144 V 1.944719 3.122022 145 V 1.947656 3.280249 146 V 1.962094 3.301741 147 V 1.990298 3.120269 148 V 2.009513 3.305280 149 V 2.020471 3.181220 150 V 2.052910 3.357044 151 V 2.060671 3.367440 152 V 2.063089 3.248032 153 V 2.066985 3.310609 154 V 2.083378 3.405709 155 V 2.135294 3.449182 156 V 2.151602 3.292016 157 V 2.215362 3.392177 158 V 2.255048 3.431289 159 V 2.265850 3.392678 160 V 2.275684 3.643364 161 V 2.285571 3.217784 162 V 2.302951 3.566624 163 V 2.324671 3.643092 164 V 2.339948 3.614838 165 V 2.365280 3.543862 166 V 2.390391 3.689876 167 V 2.398193 3.364742 168 V 2.431393 3.501180 169 V 2.438138 3.602950 170 V 2.445461 3.718739 171 V 2.453038 3.622550 172 V 2.467669 3.630454 173 V 2.478292 3.672565 174 V 2.496021 3.727528 175 V 2.504705 3.547872 176 V 2.529607 3.698882 177 V 2.555577 3.695107 178 V 2.555740 3.768908 179 V 2.587247 3.715705 180 V 2.589137 3.842294 181 V 2.606469 3.754313 182 V 2.618844 3.874659 183 V 2.621351 3.940271 184 V 2.638388 3.862054 185 V 2.695908 3.896743 186 V 2.720165 3.783860 187 V 2.728781 3.993422 188 V 2.753719 4.063152 189 V 2.763130 4.142997 190 V 2.773730 4.092179 191 V 2.804498 4.050402 192 V 2.812595 4.056344 193 V 2.839253 4.440520 194 V 2.889954 4.201152 195 V 2.891920 4.131800 196 V 2.918220 4.199036 197 V 2.958994 4.314859 198 V 2.982174 4.287244 199 V 3.068726 4.546780 200 V 3.097443 4.626960 201 V 3.108420 4.908179 202 V 3.238818 4.934476 203 V 3.251708 4.767661 204 V 3.261280 5.016929 205 V 3.275642 5.054882 206 V 3.282337 5.016182 207 V 3.331364 5.082197 208 V 3.351913 5.038199 209 V 3.377284 5.029225 210 V 3.410732 5.006402 211 V 3.477598 5.272694 212 V 3.534783 5.151421 213 V 3.680669 5.934080 214 V 3.772120 5.721792 215 V 4.080105 10.862842 216 V 4.220016 10.060040 217 V 4.263214 10.555624 218 V 4.370242 10.220589 219 V 4.410519 9.977565 220 V 4.542962 10.359444 221 V 4.544820 10.031713 222 V 4.607637 10.336396 223 V 4.686434 10.274864 224 V 4.862164 10.619258 225 V 5.125811 11.863779 Total kinetic energy from orbitals= 4.958256966318D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000935388 -0.009006310 0.012803819 2 6 -0.019601065 0.000617040 -0.006879847 3 6 -0.019607971 -0.000614048 -0.006883282 4 6 -0.000933004 0.009003706 0.012803604 5 1 0.008793676 0.000371181 -0.003228273 6 1 -0.004968969 0.001841121 -0.004977529 7 1 0.008791286 -0.000370097 -0.003229532 8 1 -0.004970939 -0.001840149 -0.004977648 9 6 -0.001743275 -0.021441700 0.021764233 10 1 -0.003230583 0.005666599 -0.009296688 11 6 -0.001739165 0.021434941 0.021772435 12 1 -0.003226050 -0.005663555 -0.009297577 13 1 0.004572317 -0.000174372 0.000225474 14 1 0.004568228 0.000176428 0.000223005 15 6 0.018906338 -0.018640570 0.000134684 16 1 -0.000639047 0.000548481 -0.001837134 17 6 0.018902948 0.018639534 0.000139885 18 1 -0.000639299 -0.000548266 -0.001837326 19 8 -0.007335122 0.017408374 -0.001426426 20 8 -0.007338807 -0.017408401 -0.001427202 21 6 0.020612747 0.000001053 -0.021303188 22 1 -0.000890377 -0.000000424 0.008265788 23 1 -0.007348477 -0.000000563 -0.001531273 ------------------------------------------------------------------- Cartesian Forces: Max 0.021772435 RMS 0.010036260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015147765 RMS 0.003629961 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00939 0.01358 0.01667 0.02124 0.02160 Eigenvalues --- 0.02199 0.02299 0.02692 0.02995 0.03241 Eigenvalues --- 0.03344 0.03420 0.03761 0.03838 0.04187 Eigenvalues --- 0.04351 0.04959 0.04969 0.05290 0.05395 Eigenvalues --- 0.05963 0.06156 0.06627 0.06987 0.07109 Eigenvalues --- 0.07164 0.07401 0.07694 0.07790 0.07972 Eigenvalues --- 0.09794 0.09883 0.10835 0.11334 0.13027 Eigenvalues --- 0.13830 0.14881 0.15640 0.15803 0.18197 Eigenvalues --- 0.21017 0.24797 0.27781 0.27981 0.30135 Eigenvalues --- 0.31199 0.32586 0.32587 0.32805 0.33710 Eigenvalues --- 0.33883 0.34861 0.34862 0.35356 0.35356 Eigenvalues --- 0.36800 0.36801 0.36811 0.39423 0.40977 Eigenvalues --- 0.41537 0.42757 0.46589 RFO step: Lambda=-1.40035760D-02 EMin= 9.39450533D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03141556 RMS(Int)= 0.00105481 Iteration 2 RMS(Cart)= 0.00080974 RMS(Int)= 0.00057514 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00057514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84863 0.00288 0.00000 0.01221 0.01202 2.86065 R2 2.91200 0.00323 0.00000 0.02365 0.02337 2.93538 R3 2.09494 -0.00778 0.00000 -0.02320 -0.02330 2.07164 R4 2.09784 -0.00724 0.00000 -0.02131 -0.02131 2.07653 R5 4.05252 0.00089 0.00000 0.00455 0.00459 4.05711 R6 2.05901 -0.00086 0.00000 -0.00237 -0.00237 2.05663 R7 2.62798 0.01515 0.00000 0.02950 0.02967 2.65764 R8 2.84864 0.00288 0.00000 0.01221 0.01202 2.86065 R9 4.05253 0.00089 0.00000 0.00452 0.00456 4.05709 R10 2.05900 -0.00086 0.00000 -0.00237 -0.00237 2.05663 R11 2.62796 0.01515 0.00000 0.02951 0.02967 2.65764 R12 2.09494 -0.00778 0.00000 -0.02319 -0.02329 2.07164 R13 2.09784 -0.00724 0.00000 -0.02131 -0.02131 2.07653 R14 4.29198 0.00201 0.00000 0.05393 0.05384 4.34582 R15 4.29206 0.00201 0.00000 0.05393 0.05384 4.34590 R16 2.02848 0.00199 0.00000 0.00520 0.00520 2.03368 R17 2.64723 0.00396 0.00000 0.01137 0.01154 2.65877 R18 2.66902 -0.00839 0.00000 -0.01570 -0.01552 2.65350 R19 2.02848 0.00199 0.00000 0.00520 0.00520 2.03368 R20 2.66901 -0.00839 0.00000 -0.01569 -0.01551 2.65350 R21 2.05101 0.00115 0.00000 0.00314 0.00314 2.05415 R22 2.65758 -0.01391 0.00000 -0.03399 -0.03363 2.62394 R23 2.05101 0.00115 0.00000 0.00314 0.00314 2.05415 R24 2.74458 -0.01297 0.00000 -0.03914 -0.03925 2.70533 R25 2.74458 -0.01297 0.00000 -0.03913 -0.03925 2.70533 R26 2.07528 -0.00177 0.00000 -0.00501 -0.00501 2.07027 R27 2.07410 -0.00216 0.00000 -0.00506 -0.00497 2.06913 A1 1.96886 -0.00114 0.00000 -0.01262 -0.01294 1.95592 A2 1.91819 -0.00006 0.00000 -0.00867 -0.00863 1.90956 A3 1.88376 0.00027 0.00000 0.00354 0.00373 1.88749 A4 1.93015 0.00091 0.00000 0.00973 0.00990 1.94005 A5 1.91228 0.00043 0.00000 0.00889 0.00881 1.92109 A6 1.84594 -0.00038 0.00000 -0.00007 -0.00015 1.84579 A7 1.69707 -0.00308 0.00000 -0.00911 -0.00878 1.68828 A8 2.00367 0.00028 0.00000 0.00518 0.00444 2.00812 A9 2.09766 -0.00056 0.00000 -0.01399 -0.01493 2.08272 A10 1.71096 0.00004 0.00000 0.01277 0.01321 1.72417 A11 1.66902 0.00669 0.00000 0.06786 0.06790 1.73692 A12 2.10635 -0.00134 0.00000 -0.02157 -0.02299 2.08336 A13 1.69712 -0.00308 0.00000 -0.00912 -0.00879 1.68833 A14 2.00369 0.00028 0.00000 0.00518 0.00444 2.00813 A15 2.09765 -0.00056 0.00000 -0.01400 -0.01494 2.08271 A16 1.71087 0.00005 0.00000 0.01280 0.01324 1.72411 A17 1.66901 0.00669 0.00000 0.06786 0.06790 1.73691 A18 2.10637 -0.00134 0.00000 -0.02157 -0.02300 2.08338 A19 1.96887 -0.00114 0.00000 -0.01262 -0.01294 1.95593 A20 1.93015 0.00091 0.00000 0.00973 0.00990 1.94005 A21 1.91228 0.00043 0.00000 0.00889 0.00880 1.92108 A22 1.91821 -0.00006 0.00000 -0.00867 -0.00863 1.90958 A23 1.88374 0.00027 0.00000 0.00354 0.00373 1.88747 A24 1.84595 -0.00038 0.00000 -0.00008 -0.00016 1.84579 A25 2.14664 -0.00057 0.00000 -0.00204 -0.00233 2.14431 A26 2.14659 -0.00057 0.00000 -0.00205 -0.00233 2.14426 A27 1.53284 0.00297 0.00000 0.04962 0.05002 1.58285 A28 1.88091 -0.00065 0.00000 -0.00614 -0.00648 1.87443 A29 1.79129 0.00529 0.00000 0.04504 0.04506 1.83635 A30 2.30119 -0.00516 0.00000 -0.05984 -0.06028 2.24091 A31 1.94096 0.00405 0.00000 0.02182 0.01856 1.95952 A32 1.90598 -0.00240 0.00000 -0.00703 -0.00746 1.89852 A33 1.88088 -0.00065 0.00000 -0.00612 -0.00646 1.87442 A34 1.53290 0.00296 0.00000 0.04959 0.04999 1.58289 A35 1.79125 0.00529 0.00000 0.04505 0.04507 1.83632 A36 2.30118 -0.00516 0.00000 -0.05984 -0.06028 2.24090 A37 1.90599 -0.00241 0.00000 -0.00704 -0.00747 1.89853 A38 1.94095 0.00405 0.00000 0.02182 0.01857 1.95952 A39 2.11454 -0.00012 0.00000 -0.00087 -0.00092 2.11362 A40 2.05849 -0.00018 0.00000 -0.00578 -0.00636 2.05214 A41 2.09698 -0.00006 0.00000 0.00061 0.00048 2.09746 A42 2.05850 -0.00018 0.00000 -0.00577 -0.00636 2.05214 A43 2.11454 -0.00012 0.00000 -0.00087 -0.00092 2.11362 A44 2.09698 -0.00006 0.00000 0.00061 0.00047 2.09746 A45 1.87452 0.00019 0.00000 -0.00294 -0.00268 1.87184 A46 1.87452 0.00019 0.00000 -0.00294 -0.00268 1.87184 A47 1.86179 0.00434 0.00000 0.01730 0.01672 1.87851 A48 1.88855 0.00122 0.00000 0.01978 0.01911 1.90766 A49 1.89788 -0.00032 0.00000 0.00237 0.00269 1.90057 A50 1.88855 0.00122 0.00000 0.01978 0.01911 1.90766 A51 1.89787 -0.00032 0.00000 0.00237 0.00269 1.90055 A52 2.02283 -0.00533 0.00000 -0.05594 -0.05600 1.96683 A53 1.07243 -0.00019 0.00000 -0.00261 -0.00259 1.06983 A54 1.81207 -0.00012 0.00000 0.00112 0.00105 1.81312 A55 1.81215 -0.00012 0.00000 0.00111 0.00104 1.81319 D1 -1.17338 -0.00267 0.00000 -0.01552 -0.01554 -1.18891 D2 -2.95963 -0.00124 0.00000 -0.02653 -0.02701 -2.98665 D3 0.58676 0.00320 0.00000 0.05568 0.05537 0.64213 D4 0.98939 -0.00235 0.00000 -0.01844 -0.01825 0.97114 D5 -0.79686 -0.00092 0.00000 -0.02945 -0.02973 -0.82659 D6 2.74953 0.00352 0.00000 0.05276 0.05266 2.80218 D7 2.99459 -0.00267 0.00000 -0.02114 -0.02093 2.97367 D8 1.20834 -0.00124 0.00000 -0.03214 -0.03241 1.17593 D9 -1.52846 0.00319 0.00000 0.05007 0.04998 -1.47848 D10 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D11 2.15626 -0.00023 0.00000 -0.01322 -0.01329 2.14297 D12 -2.09883 0.00010 0.00000 -0.00238 -0.00227 -2.10110 D13 -2.15609 0.00023 0.00000 0.01320 0.01327 -2.14282 D14 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D15 2.02820 0.00033 0.00000 0.01083 0.01101 2.03921 D16 2.09900 -0.00011 0.00000 0.00236 0.00225 2.10125 D17 -2.02800 -0.00033 0.00000 -0.01085 -0.01102 -2.03902 D18 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D19 -1.72184 0.00030 0.00000 0.00161 0.00185 -1.71999 D20 0.46330 -0.00056 0.00000 -0.01388 -0.01392 0.44938 D21 2.53221 0.00021 0.00000 0.00178 0.00181 2.53402 D22 -2.84946 -0.00178 0.00000 -0.02652 -0.02663 -2.87609 D23 1.10294 0.00275 0.00000 0.01951 0.01961 1.12256 D24 -0.90771 0.00328 0.00000 0.00916 0.00967 -0.89804 D25 -0.81755 -0.00217 0.00000 -0.02047 -0.02124 -0.83879 D26 3.13485 0.00237 0.00000 0.02555 0.02500 -3.12333 D27 1.12420 0.00290 0.00000 0.01520 0.01506 1.13925 D28 1.31394 -0.00201 0.00000 -0.02458 -0.02441 1.28953 D29 -1.01684 0.00253 0.00000 0.02144 0.02183 -0.99502 D30 -3.02750 0.00306 0.00000 0.01109 0.01188 -3.01561 D31 -0.61600 -0.00368 0.00000 -0.06085 -0.06070 -0.67669 D32 2.69901 -0.00135 0.00000 -0.02150 -0.02106 2.67796 D33 1.15995 -0.00332 0.00000 -0.03298 -0.03322 1.12674 D34 -1.80822 -0.00099 0.00000 0.00637 0.00642 -1.80180 D35 2.95432 0.00063 0.00000 0.01989 0.01879 2.97311 D36 -0.01386 0.00296 0.00000 0.05925 0.05843 0.04457 D37 1.17328 0.00267 0.00000 0.01554 0.01555 1.18883 D38 -0.98950 0.00235 0.00000 0.01845 0.01826 -0.97124 D39 -2.99471 0.00267 0.00000 0.02115 0.02094 -2.97377 D40 2.95946 0.00124 0.00000 0.02657 0.02706 2.98652 D41 0.79668 0.00092 0.00000 0.02948 0.02976 0.82645 D42 -1.20852 0.00125 0.00000 0.03218 0.03245 -1.17608 D43 -0.58687 -0.00320 0.00000 -0.05566 -0.05535 -0.64222 D44 -2.74965 -0.00352 0.00000 -0.05275 -0.05264 -2.80229 D45 1.52833 -0.00319 0.00000 -0.05005 -0.04996 1.47837 D46 -1.10286 -0.00275 0.00000 -0.01952 -0.01963 -1.12249 D47 2.84953 0.00178 0.00000 0.02651 0.02662 2.87614 D48 0.90778 -0.00328 0.00000 -0.00917 -0.00968 0.89809 D49 -3.13478 -0.00237 0.00000 -0.02557 -0.02502 3.12339 D50 0.81760 0.00217 0.00000 0.02046 0.02123 0.83884 D51 -1.12414 -0.00290 0.00000 -0.01521 -0.01507 -1.13921 D52 1.01692 -0.00253 0.00000 -0.02146 -0.02184 0.99507 D53 -1.31388 0.00201 0.00000 0.02458 0.02441 -1.28947 D54 3.02756 -0.00306 0.00000 -0.01110 -0.01190 3.01566 D55 -2.69901 0.00135 0.00000 0.02150 0.02106 -2.67795 D56 0.61601 0.00368 0.00000 0.06085 0.06069 0.67670 D57 1.80817 0.00100 0.00000 -0.00636 -0.00641 1.80176 D58 -1.16000 0.00332 0.00000 0.03299 0.03322 -1.12678 D59 0.01392 -0.00296 0.00000 -0.05927 -0.05846 -0.04454 D60 -2.95425 -0.00063 0.00000 -0.01993 -0.01882 -2.97308 D61 -0.46343 0.00056 0.00000 0.01388 0.01393 -0.44950 D62 1.72172 -0.00030 0.00000 -0.00160 -0.00183 1.71989 D63 -2.53235 -0.00021 0.00000 -0.00177 -0.00179 -2.53414 D64 -0.50830 0.00085 0.00000 0.01794 0.01795 -0.49036 D65 1.20935 0.00074 0.00000 0.01821 0.01817 1.22752 D66 0.50836 -0.00085 0.00000 -0.01795 -0.01795 0.49041 D67 -1.20915 -0.00074 0.00000 -0.01823 -0.01819 -1.22734 D68 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D69 1.80649 0.00083 0.00000 0.03316 0.03190 1.83839 D70 -1.93350 -0.00468 0.00000 -0.04591 -0.04555 -1.97904 D71 -1.80651 -0.00083 0.00000 -0.03316 -0.03190 -1.83841 D72 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D73 2.54321 -0.00551 0.00000 -0.07908 -0.07746 2.46576 D74 1.93348 0.00467 0.00000 0.04590 0.04554 1.97902 D75 -2.54318 0.00551 0.00000 0.07905 0.07743 -2.46575 D76 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 1.95624 0.00004 0.00000 -0.01205 -0.01239 1.94385 D78 -2.71088 0.00639 0.00000 0.06575 0.06756 -2.64332 D79 -0.03617 -0.00081 0.00000 -0.02399 -0.02392 -0.06009 D80 -1.95622 -0.00004 0.00000 0.01204 0.01238 -1.94384 D81 0.03615 0.00081 0.00000 0.02401 0.02394 0.06009 D82 2.71085 -0.00638 0.00000 -0.06573 -0.06754 2.64331 D83 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D84 2.97001 -0.00231 0.00000 -0.03909 -0.03939 2.93061 D85 -2.96996 0.00231 0.00000 0.03908 0.03938 -2.93058 D86 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D87 0.05721 0.00149 0.00000 0.03880 0.03925 0.09646 D88 2.08565 0.00575 0.00000 0.08052 0.08086 2.16652 D89 -1.98680 -0.00029 0.00000 0.02557 0.02555 -1.96125 D90 -0.05720 -0.00150 0.00000 -0.03880 -0.03925 -0.09646 D91 -2.08564 -0.00575 0.00000 -0.08052 -0.08087 -2.16651 D92 1.98682 0.00029 0.00000 -0.02557 -0.02556 1.96126 D93 0.45636 0.00252 0.00000 0.01273 0.01263 0.46899 D94 1.56445 0.00229 0.00000 0.01036 0.01025 1.57470 D95 -1.56450 -0.00229 0.00000 -0.01035 -0.01024 -1.57474 D96 -0.45642 -0.00252 0.00000 -0.01272 -0.01262 -0.46904 D97 2.58752 0.00012 0.00000 0.00119 0.00119 2.58872 D98 -2.58757 -0.00012 0.00000 -0.00118 -0.00119 -2.58876 Item Value Threshold Converged? Maximum Force 0.015148 0.000450 NO RMS Force 0.003630 0.000300 NO Maximum Displacement 0.127348 0.001800 NO RMS Displacement 0.031493 0.001200 NO Predicted change in Energy=-8.042598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705494 -0.776755 1.434075 2 6 0 1.094924 -1.345368 0.086265 3 6 0 1.094870 1.345370 0.086421 4 6 0 0.705512 0.776579 1.434177 5 1 0 -0.273962 -1.172430 1.727178 6 1 0 1.415878 -1.153909 2.182798 7 1 0 -0.273908 1.172235 1.727422 8 1 0 1.415975 1.153613 2.182887 9 6 0 -0.658247 -0.703441 -0.973747 10 1 0 -0.428198 -1.371792 -1.785253 11 6 0 -0.658260 0.703519 -0.973690 12 1 0 -0.428227 1.371935 -1.785148 13 1 0 0.965583 2.421255 -0.014588 14 1 0 0.965731 -2.421255 -0.014849 15 6 0 2.079957 0.694334 -0.677520 16 1 0 2.685458 1.240771 -1.396107 17 6 0 2.079991 -0.694197 -0.677591 18 1 0 2.685529 -1.240530 -1.396225 19 8 0 -1.741234 -1.155471 -0.202701 20 8 0 -1.741249 1.155472 -0.202606 21 6 0 -2.378881 -0.000027 0.352126 22 1 0 -3.437440 -0.000026 0.069882 23 1 0 -2.231007 -0.000062 1.437029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513793 0.000000 3 C 2.543855 2.690738 0.000000 4 C 1.553334 2.543849 1.513793 0.000000 5 H 1.096267 2.143910 3.302287 2.200876 0.000000 6 H 1.098853 2.129582 3.277841 2.189027 1.750283 7 H 2.200873 3.302336 2.143925 1.096267 2.344665 8 H 2.189023 3.277774 2.129565 1.098853 2.911019 9 C 2.768171 2.146928 2.897413 3.138215 2.768144 10 H 3.464592 2.413126 3.633988 4.033054 3.521464 11 C 3.138211 2.897429 2.146921 2.768218 3.310824 12 H 4.033062 3.633994 2.413151 3.464659 4.339818 13 H 3.520445 3.770192 1.088322 2.207150 4.181481 14 H 2.207144 1.088323 3.770198 3.520445 2.476098 15 C 2.917548 2.390407 1.406361 2.520938 3.848157 16 H 4.000074 3.378659 2.176878 3.485134 4.933215 17 C 2.520950 1.406363 2.390400 2.917522 3.398928 18 H 3.485142 2.176876 3.378655 4.000046 4.303355 19 O 2.967986 2.857158 3.792266 3.521187 2.424378 20 O 3.521189 3.792298 2.857126 2.968039 3.360971 21 C 3.359656 3.734695 3.734654 3.359678 2.774164 22 H 4.430377 4.727847 4.727812 4.430403 3.758824 23 H 3.037483 3.833566 3.833509 3.037487 2.299709 6 7 8 9 10 6 H 0.000000 7 H 2.910961 0.000000 8 H 2.307523 1.750285 0.000000 9 C 3.803773 3.310920 4.208964 0.000000 10 H 4.381041 4.339904 5.052205 1.076177 0.000000 11 C 4.208979 2.768290 3.803815 1.406960 2.240196 12 H 5.052248 3.521625 4.381100 2.240193 2.743727 13 H 4.220553 2.476083 2.576560 3.649730 4.411925 14 H 2.576519 4.181553 4.220479 2.551014 2.485707 15 C 3.469643 3.398944 2.972160 3.088574 3.433190 16 H 4.489419 4.303368 3.798470 3.890849 4.083108 17 C 2.972239 3.848181 3.469532 2.754222 2.824370 18 H 3.798542 4.933241 4.489290 3.412885 3.140680 19 O 3.957015 3.361047 4.581579 1.404174 2.067686 20 O 4.581577 2.424537 3.957100 2.285412 3.258210 21 C 4.368410 2.774266 4.368467 2.283268 3.202388 22 H 5.417616 3.758933 5.417685 3.050881 3.791939 23 H 3.897090 2.299749 3.897146 2.963133 3.938891 11 12 13 14 15 11 C 0.000000 12 H 1.076178 0.000000 13 H 2.550952 2.485691 0.000000 14 H 3.649785 4.411957 4.842509 0.000000 15 C 2.754203 2.824353 2.159529 3.374541 0.000000 16 H 3.412847 3.140635 2.502020 4.275016 1.087010 17 C 3.088576 3.433183 3.374540 2.159521 1.388531 18 H 3.890859 4.083101 4.275020 2.502002 2.151035 19 O 2.285410 3.258206 4.489456 2.994187 4.271854 20 O 1.404172 2.067685 2.994077 4.489540 3.878120 21 C 2.283265 3.202385 4.145181 4.145292 4.628558 22 H 3.050879 3.791936 5.025570 5.025679 5.610920 23 H 2.963128 3.938885 4.264757 4.264887 4.851589 16 17 18 19 20 16 H 0.000000 17 C 2.151036 0.000000 18 H 2.481301 1.087010 0.000000 19 O 5.173180 3.878151 4.585625 0.000000 20 O 4.585570 4.271857 5.173192 2.310943 0.000000 21 C 5.499402 4.628578 5.499438 1.431600 1.431600 22 H 6.417054 5.610939 6.417092 2.070380 2.070384 23 H 5.808438 4.851613 5.808478 2.064840 2.064830 21 22 23 21 C 0.000000 22 H 1.095541 0.000000 23 H 1.094935 1.823341 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.715722 0.776736 1.428581 2 6 0 -1.100173 1.345371 0.079351 3 6 0 -1.100132 -1.345368 0.079469 4 6 0 -0.715747 -0.776598 1.428660 5 1 0 0.262648 1.172403 1.725302 6 1 0 -1.428862 1.153884 2.174683 7 1 0 0.262583 -1.172262 1.725512 8 1 0 -1.428969 -1.153639 2.174738 9 6 0 0.656894 0.703450 -0.974194 10 1 0 0.429845 1.371814 -1.786533 11 6 0 0.656901 -0.703509 -0.974156 12 1 0 0.429861 -1.371913 -1.786467 13 1 0 -0.970477 -2.421251 -0.021077 14 1 0 -0.970603 2.421258 -0.021270 15 6 0 -2.082391 -0.694316 -0.688092 16 1 0 -2.685237 -1.240740 -1.408916 17 6 0 -2.082418 0.694215 -0.688143 18 1 0 -2.685297 1.240561 -1.408999 19 8 0 1.737031 1.155465 -0.199151 20 8 0 1.737036 -1.155478 -0.199088 21 6 0 2.372621 0.000010 0.358009 22 1 0 3.432215 0.000008 0.079673 23 1 0 2.220745 0.000030 1.442359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9269589 1.0712039 0.9987800 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.5597225621 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.66D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000007 0.001186 0.000002 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.509654772 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0094 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 0.001410825 -0.001344278 0.003865920 2 6 -0.018569298 0.002575486 -0.008748168 3 6 -0.018573529 -0.002574400 -0.008752399 4 6 0.001411344 0.001343599 0.003866365 5 1 0.001450677 -0.000629616 -0.000695271 6 1 -0.000179796 0.001003481 -0.000346886 7 1 0.001450134 0.000629958 -0.000696653 8 1 -0.000180731 -0.001003071 -0.000346352 9 6 0.010274399 -0.022278266 0.016072346 10 1 -0.002772266 0.003778264 -0.006193297 11 6 0.010276344 0.022275435 0.016077489 12 1 -0.002770933 -0.003777631 -0.006192377 13 1 0.002896618 0.000619128 0.000904622 14 1 0.002893698 -0.000618283 0.000902931 15 6 0.006960130 -0.006150510 -0.000429929 16 1 -0.000304800 0.000766361 0.000087661 17 6 0.006958726 0.006150445 -0.000428846 18 1 -0.000304907 -0.000766403 0.000087251 19 8 -0.002275870 0.008565735 -0.004012886 20 8 -0.002278090 -0.008565415 -0.004014199 21 6 0.008496044 0.000000989 -0.005843219 22 1 -0.001878772 0.000000042 0.002993345 23 1 -0.004389947 -0.000001050 0.001842549 ------------------------------------------------------------------- Cartesian Forces: Max 0.022278266 RMS 0.006881298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009217884 RMS 0.001918595 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.00D-02 DEPred=-8.04D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 5.0454D-01 1.1646D+00 Trust test= 1.25D+00 RLast= 3.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00949 0.01354 0.01669 0.02065 0.02137 Eigenvalues --- 0.02194 0.02244 0.02587 0.02708 0.03173 Eigenvalues --- 0.03317 0.03489 0.03503 0.03938 0.04261 Eigenvalues --- 0.04266 0.04633 0.05002 0.05454 0.05538 Eigenvalues --- 0.05824 0.06167 0.06603 0.06723 0.06945 Eigenvalues --- 0.07147 0.07280 0.07587 0.07691 0.08784 Eigenvalues --- 0.09552 0.09687 0.10574 0.12181 0.12760 Eigenvalues --- 0.14030 0.15468 0.15469 0.15977 0.18330 Eigenvalues --- 0.20760 0.24697 0.26806 0.27739 0.30098 Eigenvalues --- 0.31342 0.32575 0.32586 0.33087 0.33710 Eigenvalues --- 0.33981 0.34861 0.34878 0.35356 0.35361 Eigenvalues --- 0.36691 0.36801 0.37800 0.39298 0.40571 Eigenvalues --- 0.41386 0.43084 0.46123 RFO step: Lambda=-9.86377428D-03 EMin= 9.49345027D-03 Quartic linear search produced a step of 0.76257. Iteration 1 RMS(Cart)= 0.03032826 RMS(Int)= 0.00301683 Iteration 2 RMS(Cart)= 0.00206004 RMS(Int)= 0.00207775 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00207774 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00207774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86065 0.00213 0.00917 0.00991 0.01844 2.87910 R2 2.93538 0.00062 0.01782 0.00316 0.02037 2.95575 R3 2.07164 -0.00094 -0.01777 -0.00322 -0.02161 2.05003 R4 2.07653 -0.00070 -0.01625 -0.00141 -0.01766 2.05887 R5 4.05711 -0.00922 0.00350 -0.19721 -0.19363 3.86348 R6 2.05663 0.00018 -0.00181 0.00105 -0.00076 2.05588 R7 2.65764 0.00563 0.02262 0.01632 0.03953 2.69717 R8 2.86065 0.00213 0.00917 0.00991 0.01844 2.87910 R9 4.05709 -0.00922 0.00348 -0.19723 -0.19367 3.86343 R10 2.05663 0.00018 -0.00181 0.00106 -0.00075 2.05588 R11 2.65764 0.00564 0.02263 0.01632 0.03954 2.69717 R12 2.07164 -0.00094 -0.01776 -0.00322 -0.02160 2.05004 R13 2.07653 -0.00070 -0.01625 -0.00141 -0.01766 2.05887 R14 4.34582 0.00057 0.04106 0.00612 0.04677 4.39259 R15 4.34590 0.00057 0.04106 0.00612 0.04678 4.39267 R16 2.03368 0.00173 0.00396 0.00702 0.01098 2.04466 R17 2.65877 0.00886 0.00880 0.03524 0.04487 2.70364 R18 2.65350 -0.00395 -0.01183 -0.01057 -0.02130 2.63221 R19 2.03368 0.00173 0.00397 0.00702 0.01098 2.04467 R20 2.65350 -0.00394 -0.01183 -0.01057 -0.02129 2.63221 R21 2.05415 0.00016 0.00239 0.00042 0.00282 2.05697 R22 2.62394 -0.00368 -0.02565 -0.01086 -0.03522 2.58873 R23 2.05415 0.00016 0.00239 0.00042 0.00282 2.05697 R24 2.70533 -0.00310 -0.02993 -0.01457 -0.04541 2.65993 R25 2.70533 -0.00310 -0.02993 -0.01457 -0.04540 2.65993 R26 2.07027 0.00104 -0.00382 0.00535 0.00154 2.07181 R27 2.06913 0.00099 -0.00379 0.00522 0.00196 2.07108 A1 1.95592 -0.00009 -0.00987 -0.00484 -0.01556 1.94036 A2 1.90956 -0.00065 -0.00658 -0.00437 -0.01113 1.89843 A3 1.88749 0.00047 0.00284 0.00799 0.01143 1.89892 A4 1.94005 0.00050 0.00755 0.00248 0.01078 1.95083 A5 1.92109 -0.00042 0.00672 -0.00651 -0.00025 1.92084 A6 1.84579 0.00021 -0.00012 0.00602 0.00591 1.85170 A7 1.68828 0.00009 -0.00670 0.01434 0.00898 1.69727 A8 2.00812 0.00028 0.00339 0.00186 0.00241 2.01053 A9 2.08272 -0.00093 -0.01139 -0.01861 -0.03342 2.04931 A10 1.72417 0.00068 0.01008 0.02781 0.03849 1.76266 A11 1.73692 0.00152 0.05178 0.01886 0.07115 1.80808 A12 2.08336 -0.00049 -0.01753 -0.01296 -0.03457 2.04879 A13 1.68833 0.00009 -0.00671 0.01433 0.00897 1.69730 A14 2.00813 0.00028 0.00338 0.00185 0.00240 2.01053 A15 2.08271 -0.00093 -0.01139 -0.01861 -0.03342 2.04929 A16 1.72411 0.00068 0.01010 0.02783 0.03854 1.76265 A17 1.73691 0.00152 0.05178 0.01887 0.07116 1.80807 A18 2.08338 -0.00049 -0.01754 -0.01297 -0.03458 2.04880 A19 1.95593 -0.00009 -0.00987 -0.00484 -0.01556 1.94037 A20 1.94005 0.00050 0.00755 0.00248 0.01078 1.95083 A21 1.92108 -0.00042 0.00671 -0.00651 -0.00025 1.92083 A22 1.90958 -0.00065 -0.00658 -0.00437 -0.01113 1.89845 A23 1.88747 0.00047 0.00284 0.00799 0.01143 1.89890 A24 1.84579 0.00021 -0.00012 0.00602 0.00591 1.85170 A25 2.14431 -0.00067 -0.00178 -0.00980 -0.01272 2.13160 A26 2.14426 -0.00067 -0.00178 -0.00980 -0.01272 2.13155 A27 1.58285 0.00226 0.03814 0.04908 0.08893 1.67178 A28 1.87443 -0.00021 -0.00494 0.00872 0.00295 1.87738 A29 1.83635 0.00311 0.03436 0.03904 0.07321 1.90956 A30 2.24091 -0.00279 -0.04597 -0.05888 -0.10722 2.13369 A31 1.95952 0.00207 0.01415 0.01193 0.01251 1.97203 A32 1.89852 -0.00221 -0.00569 -0.01260 -0.01995 1.87857 A33 1.87442 -0.00021 -0.00493 0.00874 0.00298 1.87740 A34 1.58289 0.00226 0.03812 0.04906 0.08889 1.67178 A35 1.83632 0.00311 0.03437 0.03905 0.07323 1.90956 A36 2.24090 -0.00279 -0.04597 -0.05888 -0.10722 2.13369 A37 1.89853 -0.00221 -0.00569 -0.01261 -0.01996 1.87857 A38 1.95952 0.00208 0.01416 0.01193 0.01251 1.97203 A39 2.11362 -0.00084 -0.00070 -0.00616 -0.00665 2.10698 A40 2.05214 0.00004 -0.00485 -0.00410 -0.01052 2.04161 A41 2.09746 0.00071 0.00036 0.00878 0.00910 2.10656 A42 2.05214 0.00004 -0.00485 -0.00410 -0.01052 2.04162 A43 2.11362 -0.00084 -0.00070 -0.00616 -0.00665 2.10697 A44 2.09746 0.00071 0.00036 0.00878 0.00910 2.10656 A45 1.87184 0.00206 -0.00204 0.01364 0.01258 1.88442 A46 1.87184 0.00206 -0.00204 0.01364 0.01258 1.88442 A47 1.87851 0.00013 0.01275 -0.00712 0.00298 1.88149 A48 1.90766 0.00035 0.01457 0.00539 0.01928 1.92694 A49 1.90057 0.00085 0.00205 0.01508 0.01837 1.91894 A50 1.90766 0.00035 0.01458 0.00538 0.01928 1.92695 A51 1.90055 0.00085 0.00205 0.01508 0.01837 1.91892 A52 1.96683 -0.00243 -0.04270 -0.03281 -0.07601 1.89082 A53 1.06983 0.00034 -0.00198 0.00112 -0.00047 1.06936 A54 1.81312 -0.00161 0.00080 -0.01694 -0.01641 1.79670 A55 1.81319 -0.00161 0.00079 -0.01695 -0.01644 1.79676 D1 -1.18891 -0.00022 -0.01185 0.01530 0.00305 -1.18586 D2 -2.98665 -0.00109 -0.02060 -0.02374 -0.04574 -3.03239 D3 0.64213 0.00139 0.04222 0.04127 0.08217 0.72430 D4 0.97114 -0.00011 -0.01392 0.01196 -0.00166 0.96948 D5 -0.82659 -0.00099 -0.02267 -0.02708 -0.05046 -0.87705 D6 2.80218 0.00149 0.04016 0.03793 0.07746 2.87964 D7 2.97367 0.00004 -0.01596 0.02110 0.00558 2.97925 D8 1.17593 -0.00084 -0.02471 -0.01794 -0.04321 1.13272 D9 -1.47848 0.00164 0.03811 0.04707 0.08470 -1.39377 D10 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00005 D11 2.14297 -0.00055 -0.01013 -0.00736 -0.01779 2.12518 D12 -2.10110 -0.00025 -0.00173 -0.00247 -0.00403 -2.10513 D13 -2.14282 0.00055 0.01012 0.00734 0.01776 -2.12506 D14 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D15 2.03921 0.00030 0.00840 0.00488 0.01375 2.05295 D16 2.10125 0.00025 0.00172 0.00245 0.00399 2.10524 D17 -2.03902 -0.00030 -0.00841 -0.00491 -0.01378 -2.05280 D18 0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00007 D19 -1.71999 0.00017 0.00141 0.02233 0.02458 -1.69541 D20 0.44938 -0.00007 -0.01062 0.01477 0.00429 0.45366 D21 2.53402 -0.00018 0.00138 0.01193 0.01358 2.54760 D22 -2.87609 -0.00201 -0.02030 -0.04363 -0.06448 -2.94056 D23 1.12256 0.00012 0.01496 -0.00301 0.01240 1.13495 D24 -0.89804 0.00125 0.00738 -0.01128 -0.00282 -0.90086 D25 -0.83879 -0.00155 -0.01620 -0.03254 -0.05091 -0.88970 D26 -3.12333 0.00058 0.01906 0.00808 0.02597 -3.09736 D27 1.13925 0.00171 0.01148 -0.00019 0.01075 1.15001 D28 1.28953 -0.00143 -0.01862 -0.03262 -0.05090 1.23862 D29 -0.99502 0.00070 0.01664 0.00800 0.02597 -0.96904 D30 -3.01561 0.00182 0.00906 -0.00027 0.01075 -3.00486 D31 -0.67669 -0.00153 -0.04628 -0.04416 -0.08941 -0.76610 D32 2.67796 -0.00118 -0.01606 -0.03747 -0.05199 2.62596 D33 1.12674 -0.00077 -0.02533 -0.02118 -0.04695 1.07978 D34 -1.80180 -0.00042 0.00490 -0.01449 -0.00954 -1.81134 D35 2.97311 0.00084 0.01433 0.01965 0.03103 3.00414 D36 0.04457 0.00120 0.04456 0.02633 0.06845 0.11302 D37 1.18883 0.00022 0.01186 -0.01529 -0.00303 1.18580 D38 -0.97124 0.00011 0.01392 -0.01195 0.00168 -0.96956 D39 -2.97377 -0.00004 0.01597 -0.02109 -0.00556 -2.97933 D40 2.98652 0.00110 0.02063 0.02379 0.04582 3.03234 D41 0.82645 0.00099 0.02270 0.02713 0.05053 0.87697 D42 -1.17608 0.00084 0.02474 0.01799 0.04329 -1.13279 D43 -0.64222 -0.00139 -0.04221 -0.04126 -0.08215 -0.72437 D44 -2.80229 -0.00149 -0.04015 -0.03792 -0.07744 -2.87973 D45 1.47837 -0.00164 -0.03810 -0.04705 -0.08468 1.39369 D46 -1.12249 -0.00012 -0.01497 0.00299 -0.01243 -1.13492 D47 2.87614 0.00201 0.02030 0.04362 0.06446 2.94060 D48 0.89809 -0.00125 -0.00738 0.01128 0.00281 0.90090 D49 3.12339 -0.00058 -0.01908 -0.00810 -0.02600 3.09739 D50 0.83884 0.00155 0.01619 0.03253 0.05089 0.88973 D51 -1.13921 -0.00171 -0.01149 0.00019 -0.01076 -1.14997 D52 0.99507 -0.00070 -0.01666 -0.00802 -0.02600 0.96907 D53 -1.28947 0.00143 0.01861 0.03260 0.05088 -1.23859 D54 3.01566 -0.00182 -0.00907 0.00026 -0.01077 3.00489 D55 -2.67795 0.00118 0.01606 0.03748 0.05200 -2.62595 D56 0.67670 0.00153 0.04628 0.04417 0.08941 0.76611 D57 1.80176 0.00042 -0.00489 0.01451 0.00956 1.81132 D58 -1.12678 0.00077 0.02534 0.02120 0.04697 -1.07980 D59 -0.04454 -0.00120 -0.04458 -0.02636 -0.06849 -0.11303 D60 -2.97308 -0.00085 -0.01435 -0.01967 -0.03108 -3.00415 D61 -0.44950 0.00007 0.01062 -0.01475 -0.00426 -0.45376 D62 1.71989 -0.00017 -0.00140 -0.02231 -0.02455 1.69534 D63 -2.53414 0.00018 -0.00137 -0.01191 -0.01355 -2.54769 D64 -0.49036 0.00013 0.01369 -0.01600 -0.00238 -0.49274 D65 1.22752 -0.00084 0.01385 -0.02659 -0.01286 1.21466 D66 0.49041 -0.00013 -0.01369 0.01599 0.00237 0.49278 D67 -1.22734 0.00084 -0.01387 0.02656 0.01281 -1.21453 D68 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 D69 1.83839 0.00143 0.02432 0.04403 0.06318 1.90157 D70 -1.97904 -0.00244 -0.03473 -0.04370 -0.07697 -2.05602 D71 -1.83841 -0.00143 -0.02433 -0.04403 -0.06318 -1.90159 D72 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D73 2.46576 -0.00387 -0.05907 -0.08774 -0.14017 2.32559 D74 1.97902 0.00244 0.03473 0.04370 0.07696 2.05599 D75 -2.46575 0.00387 0.05905 0.08772 0.14013 -2.32562 D76 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D77 1.94385 -0.00065 -0.00945 -0.00369 -0.01457 1.92928 D78 -2.64332 0.00397 0.05152 0.07304 0.12902 -2.51429 D79 -0.06009 -0.00095 -0.01824 -0.02751 -0.04569 -0.10578 D80 -1.94384 0.00065 0.00944 0.00369 0.01457 -1.92927 D81 0.06009 0.00096 0.01826 0.02753 0.04572 0.10581 D82 2.64331 -0.00397 -0.05151 -0.07302 -0.12900 2.51431 D83 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D84 2.93061 -0.00055 -0.03004 -0.00852 -0.03942 2.89119 D85 -2.93058 0.00055 0.03003 0.00850 0.03940 -2.89118 D86 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D87 0.09646 0.00162 0.02993 0.04420 0.07518 0.17164 D88 2.16652 0.00231 0.06167 0.04954 0.11130 2.27782 D89 -1.96125 0.00007 0.01948 0.02210 0.04117 -1.92009 D90 -0.09646 -0.00162 -0.02993 -0.04421 -0.07520 -0.17165 D91 -2.16651 -0.00231 -0.06167 -0.04954 -0.11132 -2.27783 D92 1.96126 -0.00007 -0.01949 -0.02211 -0.04118 1.92008 D93 0.46899 0.00062 0.00963 0.00618 0.01520 0.48420 D94 1.57470 0.00049 0.00782 0.00218 0.00989 1.58459 D95 -1.57474 -0.00049 -0.00781 -0.00217 -0.00988 -1.58462 D96 -0.46904 -0.00062 -0.00963 -0.00618 -0.01519 -0.48423 D97 2.58872 0.00007 0.00091 0.00201 0.00266 2.59138 D98 -2.58876 -0.00007 -0.00091 -0.00200 -0.00265 -2.59141 Item Value Threshold Converged? Maximum Force 0.009218 0.000450 NO RMS Force 0.001919 0.000300 NO Maximum Displacement 0.149541 0.001800 NO RMS Displacement 0.030832 0.001200 NO Predicted change in Energy=-8.063525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695757 -0.782139 1.429566 2 6 0 1.054271 -1.332382 0.054824 3 6 0 1.054221 1.332390 0.054970 4 6 0 0.695765 0.781975 1.429657 5 1 0 -0.266919 -1.184574 1.726484 6 1 0 1.416448 -1.155820 2.156195 7 1 0 -0.266886 1.184386 1.726698 8 1 0 1.416513 1.155555 2.156281 9 6 0 -0.634511 -0.715316 -0.918357 10 1 0 -0.459885 -1.292658 -1.816622 11 6 0 -0.634514 0.715390 -0.918280 12 1 0 -0.459880 1.292824 -1.816487 13 1 0 0.970136 2.412170 -0.047894 14 1 0 0.970231 -2.412154 -0.048165 15 6 0 2.107734 0.685011 -0.657874 16 1 0 2.728779 1.240733 -1.358094 17 6 0 2.107759 -0.684884 -0.657943 18 1 0 2.728827 -1.240510 -1.358220 19 8 0 -1.757223 -1.137321 -0.210113 20 8 0 -1.757246 1.137308 -0.210007 21 6 0 -2.372946 -0.000039 0.345526 22 1 0 -3.446694 -0.000043 0.124034 23 1 0 -2.245448 -0.000080 1.434055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523553 0.000000 3 C 2.547398 2.664772 0.000000 4 C 1.564113 2.547390 1.523553 0.000000 5 H 1.084832 2.135845 3.297646 2.209565 0.000000 6 H 1.089506 2.139651 3.276819 2.191413 1.737586 7 H 2.209568 3.297687 2.135861 1.084834 2.368960 8 H 2.191406 3.276762 2.139634 1.089505 2.914596 9 C 2.699411 2.044465 2.827061 3.086209 2.711182 10 H 3.483371 2.407604 3.561776 4.022183 3.550002 11 C 3.086194 2.827065 2.044438 2.699423 3.277157 12 H 4.022167 3.561764 2.407575 3.483380 4.327514 13 H 3.530124 3.746906 1.087923 2.217199 4.197057 14 H 2.217200 1.087923 3.746905 3.530120 2.487342 15 C 2.916095 2.384869 1.427282 2.522071 3.849608 16 H 3.999529 3.379533 2.193011 3.480684 4.936693 17 C 2.522082 1.427280 2.384865 2.916072 3.402099 18 H 3.480693 2.193005 3.379530 3.999505 4.300350 19 O 2.971837 2.830678 3.751527 3.519900 2.444104 20 O 3.519900 3.751550 2.830656 2.971872 3.370787 21 C 3.347202 3.688558 3.688531 3.347219 2.783077 22 H 4.413160 4.694528 4.694505 4.413181 3.752589 23 H 3.043406 3.816471 3.816434 3.043413 2.324460 6 7 8 9 10 6 H 0.000000 7 H 2.914558 0.000000 8 H 2.311375 1.737586 0.000000 9 C 3.722008 3.277244 4.142494 0.000000 10 H 4.395751 4.327599 5.029769 1.081988 0.000000 11 C 4.142495 2.711275 3.722013 1.430706 2.206756 12 H 5.029778 3.550094 4.395746 2.206753 2.585482 13 H 4.217553 2.487338 2.576183 3.621293 4.347311 14 H 2.576177 4.197106 4.217499 2.492326 2.534944 15 C 3.433004 3.402113 2.935756 3.090093 3.441880 16 H 4.451506 4.300363 3.752350 3.915510 4.098280 17 C 2.935824 3.849626 3.432913 2.754775 2.881791 18 H 3.752415 4.936713 4.451405 3.432397 3.221915 19 O 3.958781 3.370855 4.574899 1.392904 2.070769 20 O 4.574897 2.444221 3.958838 2.279146 3.188901 21 C 4.355900 2.783162 4.355942 2.265211 3.163155 22 H 5.395892 3.752677 5.395944 3.083272 3.789198 23 H 3.907263 2.324502 3.907309 2.939477 3.927581 11 12 13 14 15 11 C 0.000000 12 H 1.081991 0.000000 13 H 2.492295 2.534917 0.000000 14 H 3.621304 4.347303 4.824324 0.000000 15 C 2.754752 2.881746 2.156219 3.355308 0.000000 16 H 3.432370 3.221861 2.486306 4.260515 1.088500 17 C 3.090082 3.441849 3.355308 2.156214 1.369896 18 H 3.915502 4.098248 4.260519 2.486292 2.140998 19 O 2.279147 3.188909 4.479251 3.015035 4.296426 20 O 1.392907 2.070778 3.014990 4.479286 3.917043 21 C 2.265213 3.163166 4.141223 4.141271 4.642478 22 H 3.083280 3.789219 5.035545 5.035589 5.650871 23 H 2.939470 3.927580 4.284286 4.284352 4.878085 16 17 18 19 20 16 H 0.000000 17 C 2.141000 0.000000 18 H 2.481243 1.088500 0.000000 19 O 5.205499 3.917057 4.631786 0.000000 20 O 4.631762 4.296428 5.205503 2.274629 0.000000 21 C 5.519913 4.642487 5.519928 1.407572 1.407573 22 H 6.470911 5.650879 6.470926 2.063823 2.063827 23 H 5.837692 4.878096 5.837711 2.057904 2.057896 21 22 23 21 C 0.000000 22 H 1.096354 0.000000 23 H 1.095971 1.777399 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.699391 0.782095 1.425363 2 6 0 -1.061319 1.332388 0.051536 3 6 0 -1.061295 -1.332384 0.051593 4 6 0 -0.699415 -0.782018 1.425403 5 1 0 0.264025 1.184511 1.719898 6 1 0 -1.418268 1.155759 2.153796 7 1 0 0.263969 -1.184449 1.720033 8 1 0 -1.418356 -1.155616 2.153805 9 6 0 0.625029 0.715338 -0.925865 10 1 0 0.448174 1.292711 -1.823673 11 6 0 0.625018 -0.715368 -0.925835 12 1 0 0.448144 -1.292771 -1.823625 13 1 0 -0.977477 -2.412162 -0.051515 14 1 0 -0.977526 2.412162 -0.051626 15 6 0 -2.116573 -0.684972 -0.658605 16 1 0 -2.739364 -1.240664 -1.357296 17 6 0 -2.116585 0.684924 -0.658629 18 1 0 -2.739388 1.240579 -1.357339 19 8 0 1.749504 1.137308 -0.220403 20 8 0 1.749505 -1.137321 -0.220373 21 6 0 2.366597 0.000002 0.333664 22 1 0 3.439790 0.000003 0.109500 23 1 0 2.241808 0.000008 1.422507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9719240 1.0757312 1.0000378 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 661.6262844103 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.40D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000010 -0.003959 0.000002 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.523386046 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0092 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 0.006404079 0.004884868 -0.002036410 2 6 -0.033804041 0.005941198 -0.009118953 3 6 -0.033804676 -0.005942591 -0.009121543 4 6 0.006403384 -0.004883860 -0.002034866 5 1 -0.005376236 -0.001811945 0.001971849 6 1 0.003633375 -0.000461447 0.003475090 7 1 -0.005375274 0.001811109 0.001970535 8 1 0.003633459 0.000461459 0.003476074 9 6 0.032564895 -0.028521451 0.010875572 10 1 -0.004711131 0.001337903 -0.003211933 11 6 0.032563424 0.028522311 0.010878357 12 1 -0.004712892 -0.001338532 -0.003210624 13 1 0.001306735 0.001243604 0.002287744 14 1 0.001306124 -0.001243880 0.002287464 15 6 0.002927693 -0.004809794 -0.007096974 16 1 0.001280923 0.000306790 0.002547150 17 6 0.002928056 0.004810909 -0.007097916 18 1 0.001281029 -0.000307050 0.002546976 19 8 -0.001049707 -0.006712207 -0.004334453 20 8 -0.001049507 0.006712321 -0.004334899 21 6 -0.006197092 0.000000933 0.009145920 22 1 -0.001251533 0.000000471 -0.003080931 23 1 0.001098913 -0.000001122 0.003216772 ------------------------------------------------------------------- Cartesian Forces: Max 0.033804676 RMS 0.010291968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024844259 RMS 0.003608610 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.37D-02 DEPred=-8.06D-03 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-01 DXNew= 8.4853D-01 1.9628D+00 Trust test= 1.70D+00 RLast= 6.54D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.00970 0.01418 0.01691 0.02148 Eigenvalues --- 0.02238 0.02304 0.02412 0.02718 0.03182 Eigenvalues --- 0.03431 0.03568 0.03708 0.04075 0.04344 Eigenvalues --- 0.04598 0.04651 0.05117 0.05707 0.05708 Eigenvalues --- 0.05798 0.06192 0.06550 0.06600 0.06829 Eigenvalues --- 0.06924 0.07135 0.07373 0.07645 0.08810 Eigenvalues --- 0.08976 0.09547 0.10617 0.12405 0.14281 Eigenvalues --- 0.14352 0.15286 0.15631 0.18536 0.19496 Eigenvalues --- 0.22875 0.24536 0.27303 0.27600 0.30054 Eigenvalues --- 0.31350 0.32586 0.32652 0.33410 0.33526 Eigenvalues --- 0.33976 0.34861 0.34878 0.35356 0.35366 Eigenvalues --- 0.36691 0.36801 0.39104 0.39491 0.41049 Eigenvalues --- 0.41112 0.45872 3.01727 RFO step: Lambda=-2.17602279D-02 EMin= 1.93769534D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04801745 RMS(Int)= 0.01439883 Iteration 2 RMS(Cart)= 0.01851510 RMS(Int)= 0.00333515 Iteration 3 RMS(Cart)= 0.00006787 RMS(Int)= 0.00333465 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00333465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87910 0.00176 0.00000 0.03360 0.03256 2.91166 R2 2.95575 -0.00152 0.00000 0.02995 0.02931 2.98506 R3 2.05003 0.00510 0.00000 -0.03408 -0.03543 2.01460 R4 2.05887 0.00488 0.00000 -0.02774 -0.02774 2.03113 R5 3.86348 -0.02484 0.00000 -0.32852 -0.32841 3.53507 R6 2.05588 0.00092 0.00000 -0.00068 -0.00068 2.05520 R7 2.69717 0.00632 0.00000 0.07073 0.07162 2.76879 R8 2.87910 0.00176 0.00000 0.03360 0.03256 2.91166 R9 3.86343 -0.02484 0.00000 -0.32857 -0.32846 3.53497 R10 2.05588 0.00092 0.00000 -0.00067 -0.00067 2.05521 R11 2.69717 0.00632 0.00000 0.07074 0.07163 2.76880 R12 2.05004 0.00509 0.00000 -0.03407 -0.03542 2.01462 R13 2.05887 0.00488 0.00000 -0.02774 -0.02774 2.03113 R14 4.39259 -0.00103 0.00000 0.04572 0.04499 4.43759 R15 4.39267 -0.00103 0.00000 0.04573 0.04501 4.43768 R16 2.04466 0.00119 0.00000 0.02036 0.02036 2.06502 R17 2.70364 0.01964 0.00000 0.09298 0.09335 2.79699 R18 2.63221 0.00455 0.00000 -0.03803 -0.03616 2.59605 R19 2.04467 0.00119 0.00000 0.02036 0.02036 2.06503 R20 2.63221 0.00454 0.00000 -0.03801 -0.03614 2.59608 R21 2.05697 -0.00075 0.00000 0.00452 0.00452 2.06149 R22 2.58873 -0.00243 0.00000 -0.06424 -0.06221 2.52652 R23 2.05697 -0.00075 0.00000 0.00452 0.00452 2.06149 R24 2.65993 0.00923 0.00000 -0.07690 -0.07778 2.58214 R25 2.65993 0.00922 0.00000 -0.07690 -0.07778 2.58215 R26 2.07181 0.00185 0.00000 0.00457 0.00457 2.07637 R27 2.07108 0.00363 0.00000 0.00339 0.00472 2.07580 A1 1.94036 0.00063 0.00000 -0.02338 -0.02471 1.91565 A2 1.89843 -0.00166 0.00000 -0.01581 -0.01631 1.88212 A3 1.89892 0.00085 0.00000 0.01939 0.02043 1.91935 A4 1.95083 0.00023 0.00000 0.01679 0.01821 1.96904 A5 1.92084 -0.00064 0.00000 -0.00168 -0.00254 1.91830 A6 1.85170 0.00060 0.00000 0.00629 0.00648 1.85819 A7 1.69727 0.00434 0.00000 0.00921 0.01120 1.70846 A8 2.01053 -0.00050 0.00000 0.00398 -0.00030 2.01023 A9 2.04931 -0.00147 0.00000 -0.04879 -0.05352 1.99579 A10 1.76266 0.00061 0.00000 0.05159 0.05224 1.81490 A11 1.80808 -0.00262 0.00000 0.10010 0.10096 1.90903 A12 2.04879 0.00062 0.00000 -0.05340 -0.05873 1.99006 A13 1.69730 0.00434 0.00000 0.00919 0.01118 1.70847 A14 2.01053 -0.00050 0.00000 0.00396 -0.00032 2.01020 A15 2.04929 -0.00147 0.00000 -0.04879 -0.05352 1.99576 A16 1.76265 0.00061 0.00000 0.05166 0.05231 1.81496 A17 1.80807 -0.00262 0.00000 0.10011 0.10097 1.90904 A18 2.04880 0.00062 0.00000 -0.05341 -0.05875 1.99004 A19 1.94037 0.00062 0.00000 -0.02337 -0.02471 1.91566 A20 1.95083 0.00023 0.00000 0.01679 0.01821 1.96904 A21 1.92083 -0.00064 0.00000 -0.00169 -0.00255 1.91828 A22 1.89845 -0.00166 0.00000 -0.01581 -0.01631 1.88214 A23 1.89890 0.00085 0.00000 0.01939 0.02043 1.91933 A24 1.85170 0.00060 0.00000 0.00628 0.00648 1.85818 A25 2.13160 -0.00111 0.00000 -0.01925 -0.02126 2.11034 A26 2.13155 -0.00111 0.00000 -0.01925 -0.02126 2.11028 A27 1.67178 0.00253 0.00000 0.12887 0.12949 1.80127 A28 1.87738 -0.00021 0.00000 0.00460 0.00338 1.88075 A29 1.90956 0.00107 0.00000 0.10555 0.10475 2.01431 A30 2.13369 -0.00014 0.00000 -0.16403 -0.16675 1.96694 A31 1.97203 -0.00075 0.00000 0.01640 -0.00761 1.96442 A32 1.87857 -0.00172 0.00000 -0.03805 -0.04004 1.83853 A33 1.87740 -0.00021 0.00000 0.00465 0.00343 1.88082 A34 1.67178 0.00253 0.00000 0.12881 0.12943 1.80121 A35 1.90956 0.00107 0.00000 0.10558 0.10478 2.01434 A36 2.13369 -0.00014 0.00000 -0.16403 -0.16676 1.96692 A37 1.87857 -0.00172 0.00000 -0.03806 -0.04006 1.83851 A38 1.97203 -0.00075 0.00000 0.01641 -0.00760 1.96443 A39 2.10698 -0.00015 0.00000 -0.01210 -0.01144 2.09553 A40 2.04161 -0.00004 0.00000 -0.01481 -0.01710 2.02451 A41 2.10656 0.00061 0.00000 0.01584 0.01600 2.12256 A42 2.04162 -0.00004 0.00000 -0.01481 -0.01710 2.02452 A43 2.10697 -0.00015 0.00000 -0.01211 -0.01145 2.09553 A44 2.10656 0.00061 0.00000 0.01584 0.01599 2.12255 A45 1.88442 0.00198 0.00000 0.02791 0.02949 1.91391 A46 1.88442 0.00198 0.00000 0.02791 0.02948 1.91391 A47 1.88149 -0.00072 0.00000 0.00209 -0.00146 1.88002 A48 1.92694 -0.00109 0.00000 0.02736 0.02771 1.95465 A49 1.91894 0.00044 0.00000 0.02783 0.02899 1.94792 A50 1.92695 -0.00109 0.00000 0.02736 0.02771 1.95466 A51 1.91892 0.00044 0.00000 0.02783 0.02899 1.94791 A52 1.89082 0.00199 0.00000 -0.11051 -0.11156 1.77926 A53 1.06936 0.00110 0.00000 0.00582 0.00657 1.07593 A54 1.79670 -0.00230 0.00000 -0.04044 -0.04072 1.75599 A55 1.79676 -0.00230 0.00000 -0.04046 -0.04074 1.75602 D1 -1.18586 0.00199 0.00000 0.00259 0.00160 -1.18426 D2 -3.03239 -0.00085 0.00000 -0.06192 -0.06399 -3.09638 D3 0.72430 0.00103 0.00000 0.10973 0.10717 0.83147 D4 0.96948 0.00154 0.00000 -0.00265 -0.00243 0.96705 D5 -0.87705 -0.00129 0.00000 -0.06717 -0.06802 -0.94507 D6 2.87964 0.00058 0.00000 0.10448 0.10314 2.98279 D7 2.97925 0.00182 0.00000 0.00671 0.00724 2.98649 D8 1.13272 -0.00101 0.00000 -0.05781 -0.05835 1.07437 D9 -1.39377 0.00086 0.00000 0.11384 0.11282 -1.28096 D10 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00003 D11 2.12518 -0.00154 0.00000 -0.02513 -0.02581 2.09937 D12 -2.10513 -0.00105 0.00000 -0.00797 -0.00788 -2.11301 D13 -2.12506 0.00154 0.00000 0.02511 0.02579 -2.09927 D14 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D15 2.05295 0.00048 0.00000 0.01715 0.01793 2.07088 D16 2.10524 0.00105 0.00000 0.00794 0.00785 2.11309 D17 -2.05280 -0.00048 0.00000 -0.01717 -0.01795 -2.07076 D18 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D19 -1.69541 0.00077 0.00000 0.02672 0.02833 -1.66709 D20 0.45366 0.00055 0.00000 -0.00274 -0.00233 0.45134 D21 2.54760 0.00028 0.00000 0.00862 0.00927 2.55687 D22 -2.94056 -0.00143 0.00000 -0.09954 -0.10194 -3.04250 D23 1.13495 -0.00239 0.00000 0.02032 0.02132 1.15627 D24 -0.90086 -0.00081 0.00000 0.00685 0.00868 -0.89218 D25 -0.88970 -0.00057 0.00000 -0.08013 -0.08464 -0.97434 D26 -3.09736 -0.00153 0.00000 0.03973 0.03862 -3.05875 D27 1.15001 0.00005 0.00000 0.02626 0.02598 1.17598 D28 1.23862 -0.00064 0.00000 -0.07972 -0.08081 1.15782 D29 -0.96904 -0.00160 0.00000 0.04013 0.04245 -0.92659 D30 -3.00486 -0.00002 0.00000 0.02666 0.02981 -2.97505 D31 -0.76610 -0.00086 0.00000 -0.12077 -0.11858 -0.88468 D32 2.62596 -0.00278 0.00000 -0.07454 -0.07176 2.55420 D33 1.07978 0.00214 0.00000 -0.06839 -0.06913 1.01066 D34 -1.81134 0.00022 0.00000 -0.02216 -0.02231 -1.83364 D35 3.00414 0.00147 0.00000 0.03439 0.02987 3.03401 D36 0.11302 -0.00045 0.00000 0.08063 0.07669 0.18971 D37 1.18580 -0.00199 0.00000 -0.00258 -0.00158 1.18422 D38 -0.96956 -0.00154 0.00000 0.00266 0.00244 -0.96712 D39 -2.97933 -0.00182 0.00000 -0.00669 -0.00723 -2.98655 D40 3.03234 0.00085 0.00000 0.06201 0.06407 3.09641 D41 0.87697 0.00129 0.00000 0.06724 0.06810 0.94507 D42 -1.13279 0.00101 0.00000 0.05789 0.05843 -1.07436 D43 -0.72437 -0.00103 0.00000 -0.10971 -0.10715 -0.83152 D44 -2.87973 -0.00058 0.00000 -0.10447 -0.10313 -2.98286 D45 1.39369 -0.00086 0.00000 -0.11382 -0.11280 1.28089 D46 -1.13492 0.00239 0.00000 -0.02035 -0.02135 -1.15627 D47 2.94060 0.00143 0.00000 0.09952 0.10192 3.04252 D48 0.90090 0.00081 0.00000 -0.00685 -0.00868 0.89222 D49 3.09739 0.00153 0.00000 -0.03975 -0.03864 3.05875 D50 0.88973 0.00057 0.00000 0.08012 0.08463 0.97436 D51 -1.14997 -0.00005 0.00000 -0.02626 -0.02597 -1.17595 D52 0.96907 0.00160 0.00000 -0.04017 -0.04249 0.92658 D53 -1.23859 0.00064 0.00000 0.07970 0.08078 -1.15781 D54 3.00489 0.00002 0.00000 -0.02667 -0.02982 2.97507 D55 -2.62595 0.00278 0.00000 0.07454 0.07177 -2.55418 D56 0.76611 0.00086 0.00000 0.12078 0.11858 0.88469 D57 1.81132 -0.00022 0.00000 0.02218 0.02234 1.83366 D58 -1.07980 -0.00214 0.00000 0.06842 0.06916 -1.01065 D59 -0.11303 0.00045 0.00000 -0.08068 -0.07674 -0.18977 D60 -3.00415 -0.00147 0.00000 -0.03445 -0.02993 -3.03408 D61 -0.45376 -0.00055 0.00000 0.00276 0.00234 -0.45142 D62 1.69534 -0.00077 0.00000 -0.02670 -0.02830 1.66704 D63 -2.54769 -0.00028 0.00000 -0.00860 -0.00924 -2.55694 D64 -0.49274 -0.00073 0.00000 0.00570 0.00550 -0.48724 D65 1.21466 -0.00200 0.00000 -0.01886 -0.01905 1.19561 D66 0.49278 0.00073 0.00000 -0.00571 -0.00551 0.48727 D67 -1.21453 0.00200 0.00000 0.01882 0.01901 -1.19552 D68 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D69 1.90157 0.00307 0.00000 0.08123 0.07413 1.97570 D70 -2.05602 -0.00025 0.00000 -0.10633 -0.10331 -2.15932 D71 -1.90159 -0.00307 0.00000 -0.08124 -0.07414 -1.97573 D72 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D73 2.32559 -0.00331 0.00000 -0.18758 -0.17746 2.14812 D74 2.05599 0.00025 0.00000 0.10632 0.10330 2.15928 D75 -2.32562 0.00331 0.00000 0.18753 0.17741 -2.14821 D76 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D77 1.92928 -0.00122 0.00000 -0.01456 -0.01726 1.91202 D78 -2.51429 0.00200 0.00000 0.20321 0.20452 -2.30977 D79 -0.10578 -0.00060 0.00000 -0.05512 -0.05421 -0.15999 D80 -1.92927 0.00122 0.00000 0.01455 0.01724 -1.91203 D81 0.10581 0.00060 0.00000 0.05517 0.05426 0.16007 D82 2.51431 -0.00200 0.00000 -0.20317 -0.20449 2.30982 D83 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D84 2.89119 0.00181 0.00000 -0.05048 -0.05188 2.83931 D85 -2.89118 -0.00181 0.00000 0.05045 0.05185 -2.83933 D86 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D87 0.17164 0.00098 0.00000 0.09235 0.09194 0.26358 D88 2.27782 -0.00143 0.00000 0.14332 0.14257 2.42039 D89 -1.92009 0.00063 0.00000 0.04130 0.03966 -1.88043 D90 -0.17165 -0.00098 0.00000 -0.09237 -0.09196 -0.26362 D91 -2.27783 0.00143 0.00000 -0.14334 -0.14259 -2.42042 D92 1.92008 -0.00063 0.00000 -0.04132 -0.03968 1.88040 D93 0.48420 -0.00042 0.00000 0.02096 0.01979 0.50399 D94 1.58459 0.00008 0.00000 0.01559 0.01616 1.60075 D95 -1.58462 -0.00008 0.00000 -0.01557 -0.01614 -1.60076 D96 -0.48423 0.00042 0.00000 -0.02095 -0.01978 -0.50400 D97 2.59138 -0.00025 0.00000 0.00269 0.00182 2.59320 D98 -2.59141 0.00025 0.00000 -0.00268 -0.00181 -2.59322 Item Value Threshold Converged? Maximum Force 0.024844 0.000450 NO RMS Force 0.003609 0.000300 NO Maximum Displacement 0.247650 0.001800 NO RMS Displacement 0.046803 0.001200 NO Predicted change in Energy=-2.060178D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671082 -0.789887 1.419108 2 6 0 0.986039 -1.310687 0.003628 3 6 0 0.985989 1.310703 0.003757 4 6 0 0.671080 0.789737 1.419186 5 1 0 -0.264865 -1.203331 1.718438 6 1 0 1.402744 -1.155953 2.116187 7 1 0 -0.264850 1.203155 1.718626 8 1 0 1.402783 1.155720 2.116263 9 6 0 -0.585494 -0.740022 -0.835460 10 1 0 -0.499409 -1.161608 -1.839939 11 6 0 -0.585480 0.740084 -0.835356 12 1 0 -0.499351 1.161796 -1.839784 13 1 0 0.964966 2.392475 -0.106389 14 1 0 0.965003 -2.392440 -0.106675 15 6 0 2.138350 0.668549 -0.633800 16 1 0 2.780507 1.240421 -1.305100 17 6 0 2.138366 -0.668428 -0.633865 18 1 0 2.780530 -1.240213 -1.305233 19 8 0 -1.753262 -1.103484 -0.209794 20 8 0 -1.753291 1.103452 -0.209684 21 6 0 -2.343416 -0.000052 0.339059 22 1 0 -3.432382 -0.000064 0.192605 23 1 0 -2.261352 -0.000101 1.434457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540784 0.000000 3 C 2.552423 2.621390 0.000000 4 C 1.579623 2.552407 1.540784 0.000000 5 H 1.066082 2.125291 3.290158 2.222131 0.000000 6 H 1.074828 2.158818 3.274209 2.192453 1.715043 7 H 2.222137 3.290189 2.125310 1.066088 2.406486 8 H 2.192441 3.274151 2.158801 1.074825 2.916237 9 C 2.581577 1.870679 2.716490 3.000428 2.615311 10 H 3.482759 2.372239 3.423148 3.974882 3.566342 11 C 3.000393 2.716473 1.870623 2.581544 3.225138 12 H 3.974840 3.423115 2.372140 3.482703 4.278989 13 H 3.541318 3.704855 1.087568 2.232155 4.215720 14 H 2.232169 1.087566 3.704849 3.541312 2.501518 15 C 2.914505 2.377290 1.465188 2.526325 3.848688 16 H 3.999141 3.382459 2.222237 3.474843 4.938420 17 C 2.526336 1.465180 2.377287 2.914480 3.405139 18 H 3.474852 2.222224 3.382456 3.999117 4.291664 19 O 2.937534 2.755404 3.657513 3.480704 2.437904 20 O 3.480700 3.657526 2.755389 2.937552 3.354745 21 C 3.298111 3.593820 3.593807 3.298125 2.769646 22 H 4.355059 4.612579 4.612568 4.355076 3.716070 23 H 3.036966 3.782916 3.782900 3.036978 2.348269 6 7 8 9 10 6 H 0.000000 7 H 2.916216 0.000000 8 H 2.311673 1.715041 0.000000 9 C 3.583059 3.225229 4.032338 0.000000 10 H 4.389665 4.279077 4.963857 1.092760 0.000000 11 C 4.032319 2.615351 3.583015 1.480105 2.152446 12 H 4.963833 3.566368 4.389585 2.152440 2.323403 13 H 4.209850 2.501521 2.580975 3.570435 4.216763 14 H 2.581014 4.215752 4.209815 2.380263 2.581406 15 C 3.381176 3.405155 2.888121 3.073119 3.429580 16 H 4.398414 4.291679 3.689312 3.933532 4.100444 17 C 2.888185 3.848699 3.381095 2.732248 2.942056 18 H 3.689378 4.938432 4.398331 3.435257 3.324168 19 O 3.920883 3.354811 4.524950 1.373770 2.057401 20 O 4.524947 2.437986 3.920914 2.270185 3.059485 21 C 4.304417 2.769720 4.304448 2.239942 3.081818 22 H 5.330544 3.716145 5.330584 3.115963 3.752699 23 H 3.902096 2.348318 3.902137 2.916934 3.895537 11 12 13 14 15 11 C 0.000000 12 H 1.092765 0.000000 13 H 2.380267 2.581366 0.000000 14 H 3.570389 4.216704 4.784915 0.000000 15 C 2.732214 2.941965 2.151027 3.320279 0.000000 16 H 3.435238 3.324084 2.461773 4.234377 1.090892 17 C 3.073083 3.429505 3.320275 2.151029 1.336977 18 H 3.933495 4.100367 4.234374 2.461769 2.122873 19 O 2.270195 3.059518 4.429580 3.010151 4.297037 20 O 1.373785 2.057425 3.010178 4.429559 3.938768 21 C 2.239953 3.081854 4.107067 4.107047 4.634621 22 H 3.115987 3.752758 5.015008 5.014980 5.671247 23 H 2.916928 3.895549 4.302063 4.302062 4.907358 16 17 18 19 20 16 H 0.000000 17 C 2.122876 0.000000 18 H 2.480634 1.090893 0.000000 19 O 5.220023 3.938766 4.666257 0.000000 20 O 4.666264 4.297032 5.220013 2.206935 0.000000 21 C 5.522374 4.634617 5.522365 1.366412 1.366414 22 H 6.510139 5.671243 6.510128 2.049122 2.049129 23 H 5.870639 4.907355 5.870635 2.044302 2.044297 21 22 23 21 C 0.000000 22 H 1.098770 0.000000 23 H 1.098467 1.706900 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.652545 0.789824 1.419675 2 6 0 -0.992324 1.310699 0.009975 3 6 0 -0.992319 -1.310691 0.009975 4 6 0 -0.652570 -0.789800 1.419676 5 1 0 0.288526 1.203238 1.702528 6 1 0 -1.371836 1.155868 2.129525 7 1 0 0.288471 -1.203248 1.702599 8 1 0 -1.371915 -1.155805 2.129489 9 6 0 0.564207 0.740049 -0.856633 10 1 0 0.460488 1.161685 -1.859424 11 6 0 0.564169 -0.740057 -0.856601 12 1 0 0.460391 -1.161718 -1.859381 13 1 0 -0.973253 -2.392458 -0.100576 14 1 0 -0.973211 2.392457 -0.100628 15 6 0 -2.155696 -0.668486 -0.607197 16 1 0 -2.809563 -1.240314 -1.267135 17 6 0 -2.155689 0.668491 -0.607197 18 1 0 -2.809545 1.240320 -1.267146 19 8 0 1.742799 1.103460 -0.251572 20 8 0 1.742791 -1.103475 -0.251570 21 6 0 2.342489 -0.000008 0.286769 22 1 0 3.428713 -0.000008 0.121198 23 1 0 2.279691 -0.000012 1.383440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0471374 1.0981392 1.0161898 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 669.0579296628 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.80D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000008 -0.008396 0.000003 Ang= -0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.539877506 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0088 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 0.014691436 0.014842820 -0.012054975 2 6 -0.047144361 0.007875773 -0.005829082 3 6 -0.047140006 -0.007882114 -0.005824034 4 6 0.014689853 -0.014839273 -0.012050259 5 1 -0.017312871 -0.004625131 0.006639064 6 1 0.010522200 -0.003414453 0.008990494 7 1 -0.017309309 0.004622508 0.006637643 8 1 0.010523492 0.003414422 0.008992627 9 6 0.061029635 -0.016523220 -0.007637829 10 1 -0.004143894 -0.004740384 0.002524450 11 6 0.061019412 0.016532193 -0.007644440 12 1 -0.004150514 0.004738129 0.002526723 13 1 -0.000296595 0.002756467 0.004861842 14 1 -0.000292652 -0.002758525 0.004864166 15 6 -0.007278849 0.012728393 -0.014628723 16 1 0.003030626 0.000006462 0.006602105 17 6 -0.007274534 -0.012727307 -0.014633144 18 1 0.003031359 -0.000007135 0.006602507 19 8 -0.001324476 -0.041941545 -0.004007399 20 8 -0.001319714 0.041941336 -0.004005940 21 6 -0.031772050 0.000000332 0.035562427 22 1 -0.001172605 0.000001333 -0.012581257 23 1 0.009394418 -0.000001081 0.006093034 ------------------------------------------------------------------- Cartesian Forces: Max 0.061029635 RMS 0.017968815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039565196 RMS 0.007567157 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.65D-02 DEPred=-2.06D-02 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 9.58D-01 DXNew= 1.4270D+00 2.8742D+00 Trust test= 8.00D-01 RLast= 9.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01000 0.01192 0.01467 0.01711 0.02163 Eigenvalues --- 0.02243 0.02306 0.02355 0.02717 0.03039 Eigenvalues --- 0.03425 0.03540 0.04049 0.04116 0.04175 Eigenvalues --- 0.04697 0.04865 0.05211 0.05441 0.05771 Eigenvalues --- 0.06076 0.06101 0.06259 0.06612 0.06793 Eigenvalues --- 0.06811 0.07024 0.07204 0.07704 0.08177 Eigenvalues --- 0.08203 0.08897 0.10537 0.11963 0.12720 Eigenvalues --- 0.14339 0.15050 0.15303 0.17037 0.18886 Eigenvalues --- 0.22157 0.24268 0.26287 0.27393 0.29925 Eigenvalues --- 0.31236 0.32278 0.32586 0.33195 0.33360 Eigenvalues --- 0.33887 0.34861 0.34866 0.35356 0.35366 Eigenvalues --- 0.36285 0.36801 0.38655 0.38812 0.40075 Eigenvalues --- 0.40730 0.45865 2.26451 RFO step: Lambda=-7.50656111D-03 EMin= 9.99692562D-03 Quartic linear search produced a step of 0.22339. Iteration 1 RMS(Cart)= 0.01975133 RMS(Int)= 0.00132855 Iteration 2 RMS(Cart)= 0.00062340 RMS(Int)= 0.00115279 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00115279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91166 0.00147 0.00727 0.01676 0.02358 2.93524 R2 2.98506 -0.00243 0.00655 0.00968 0.01574 3.00080 R3 2.01460 0.01659 -0.00791 -0.00087 -0.00927 2.00533 R4 2.03113 0.01416 -0.00620 -0.00191 -0.00811 2.02302 R5 3.53507 -0.03957 -0.07336 -0.09314 -0.16659 3.36848 R6 2.05520 0.00226 -0.00015 0.00228 0.00213 2.05733 R7 2.76879 -0.00041 0.01600 0.02381 0.04015 2.80894 R8 2.91166 0.00147 0.00727 0.01676 0.02358 2.93524 R9 3.53497 -0.03956 -0.07337 -0.09315 -0.16662 3.36835 R10 2.05521 0.00226 -0.00015 0.00228 0.00213 2.05733 R11 2.76880 -0.00041 0.01600 0.02382 0.04016 2.80896 R12 2.01462 0.01659 -0.00791 -0.00088 -0.00927 2.00534 R13 2.03113 0.01416 -0.00620 -0.00191 -0.00811 2.02302 R14 4.43759 -0.00265 0.01005 0.00469 0.01468 4.45226 R15 4.43768 -0.00266 0.01005 0.00469 0.01469 4.45236 R16 2.06502 -0.00082 0.00455 0.00962 0.01416 2.07918 R17 2.79699 0.02955 0.02085 0.05358 0.07427 2.87126 R18 2.59605 0.02275 -0.00808 -0.00473 -0.01228 2.58377 R19 2.06503 -0.00082 0.00455 0.00962 0.01417 2.07919 R20 2.59608 0.02274 -0.00807 -0.00473 -0.01227 2.58381 R21 2.06149 -0.00228 0.00101 0.00061 0.00162 2.06311 R22 2.52652 0.01145 -0.01390 0.00491 -0.00820 2.51832 R23 2.06149 -0.00228 0.00101 0.00061 0.00162 2.06311 R24 2.58214 0.03374 -0.01738 -0.00560 -0.02305 2.55909 R25 2.58215 0.03374 -0.01737 -0.00560 -0.02305 2.55909 R26 2.07637 0.00284 0.00102 0.00708 0.00810 2.08447 R27 2.07580 0.00815 0.00105 0.01197 0.01372 2.08953 A1 1.91565 0.00211 -0.00552 0.00053 -0.00550 1.91015 A2 1.88212 -0.00238 -0.00364 -0.00654 -0.01032 1.87180 A3 1.91935 0.00049 0.00456 0.00335 0.00832 1.92767 A4 1.96904 -0.00117 0.00407 0.00556 0.01009 1.97914 A5 1.91830 -0.00035 -0.00057 -0.00429 -0.00517 1.91313 A6 1.85819 0.00126 0.00145 0.00145 0.00302 1.86120 A7 1.70846 0.01043 0.00250 0.00537 0.00844 1.71691 A8 2.01023 -0.00150 -0.00007 0.00172 -0.00041 2.00981 A9 1.99579 -0.00278 -0.01196 -0.01497 -0.02850 1.96729 A10 1.81490 0.00094 0.01167 0.02119 0.03319 1.84809 A11 1.90903 -0.00875 0.02255 0.00774 0.03065 1.93968 A12 1.99006 0.00235 -0.01312 -0.01247 -0.02777 1.96229 A13 1.70847 0.01043 0.00250 0.00538 0.00845 1.71692 A14 2.01020 -0.00150 -0.00007 0.00172 -0.00042 2.00978 A15 1.99576 -0.00278 -0.01196 -0.01497 -0.02850 1.96726 A16 1.81496 0.00094 0.01168 0.02119 0.03320 1.84817 A17 1.90904 -0.00875 0.02255 0.00774 0.03064 1.93968 A18 1.99004 0.00235 -0.01312 -0.01247 -0.02778 1.96227 A19 1.91566 0.00211 -0.00552 0.00053 -0.00550 1.91017 A20 1.96904 -0.00117 0.00407 0.00556 0.01009 1.97914 A21 1.91828 -0.00035 -0.00057 -0.00429 -0.00517 1.91311 A22 1.88214 -0.00238 -0.00364 -0.00655 -0.01032 1.87182 A23 1.91933 0.00049 0.00456 0.00336 0.00832 1.92765 A24 1.85818 0.00126 0.00145 0.00145 0.00302 1.86120 A25 2.11034 -0.00069 -0.00475 -0.00687 -0.01218 2.09816 A26 2.11028 -0.00069 -0.00475 -0.00687 -0.01218 2.09810 A27 1.80127 0.00195 0.02893 0.01647 0.04538 1.84665 A28 1.88075 0.00071 0.00075 0.00403 0.00446 1.88522 A29 2.01431 -0.00588 0.02340 0.00482 0.02780 2.04211 A30 1.96694 0.00435 -0.03725 -0.02161 -0.05963 1.90731 A31 1.96442 -0.00308 -0.00170 0.00653 -0.00310 1.96132 A32 1.83853 0.00218 -0.00894 -0.01112 -0.02056 1.81797 A33 1.88082 0.00070 0.00077 0.00404 0.00448 1.88530 A34 1.80121 0.00195 0.02891 0.01647 0.04537 1.84658 A35 2.01434 -0.00589 0.02341 0.00481 0.02780 2.04214 A36 1.96692 0.00435 -0.03725 -0.02161 -0.05963 1.90729 A37 1.83851 0.00219 -0.00895 -0.01112 -0.02057 1.81794 A38 1.96443 -0.00308 -0.00170 0.00653 -0.00310 1.96133 A39 2.09553 0.00059 -0.00256 -0.01061 -0.01283 2.08270 A40 2.02451 -0.00019 -0.00382 -0.00037 -0.00509 2.01942 A41 2.12256 0.00105 0.00357 0.01363 0.01735 2.13990 A42 2.02452 -0.00019 -0.00382 -0.00037 -0.00508 2.01944 A43 2.09553 0.00060 -0.00256 -0.01061 -0.01283 2.08270 A44 2.12255 0.00105 0.00357 0.01363 0.01735 2.13990 A45 1.91391 -0.00144 0.00659 0.00976 0.01688 1.93079 A46 1.91391 -0.00144 0.00659 0.00976 0.01688 1.93079 A47 1.88002 -0.00129 -0.00033 0.00292 0.00149 1.88151 A48 1.95465 -0.00294 0.00619 0.00019 0.00662 1.96128 A49 1.94792 -0.00065 0.00648 0.01083 0.01735 1.96527 A50 1.95466 -0.00294 0.00619 0.00018 0.00662 1.96128 A51 1.94791 -0.00064 0.00648 0.01083 0.01736 1.96527 A52 1.77926 0.00872 -0.02492 -0.02547 -0.05068 1.72858 A53 1.07593 0.00231 0.00147 0.00652 0.00805 1.08398 A54 1.75599 -0.00212 -0.00910 -0.02834 -0.03728 1.71871 A55 1.75602 -0.00213 -0.00910 -0.02833 -0.03728 1.71874 D1 -1.18426 0.00603 0.00036 0.00699 0.00702 -1.17724 D2 -3.09638 -0.00029 -0.01430 -0.02084 -0.03582 -3.13221 D3 0.83147 0.00078 0.02394 0.01348 0.03638 0.86786 D4 0.96705 0.00438 -0.00054 0.00997 0.00948 0.97653 D5 -0.94507 -0.00195 -0.01520 -0.01786 -0.03336 -0.97843 D6 2.98279 -0.00087 0.02304 0.01646 0.03885 3.02163 D7 2.98649 0.00481 0.00162 0.00983 0.01168 2.99817 D8 1.07437 -0.00152 -0.01303 -0.01800 -0.03117 1.04321 D9 -1.28096 -0.00044 0.02520 0.01632 0.04104 -1.23991 D10 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D11 2.09937 -0.00232 -0.00577 -0.00426 -0.01031 2.08906 D12 -2.11301 -0.00173 -0.00176 -0.00176 -0.00352 -2.11653 D13 -2.09927 0.00233 0.00576 0.00428 0.01032 -2.08895 D14 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D15 2.07088 0.00059 0.00401 0.00250 0.00679 2.07767 D16 2.11309 0.00173 0.00175 0.00178 0.00353 2.11662 D17 -2.07076 -0.00059 -0.00401 -0.00250 -0.00678 -2.07754 D18 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D19 -1.66709 0.00098 0.00633 -0.00515 0.00186 -1.66522 D20 0.45134 0.00125 -0.00052 -0.00546 -0.00582 0.44552 D21 2.55687 0.00095 0.00207 -0.00651 -0.00416 2.55271 D22 -3.04250 -0.00053 -0.02277 -0.01860 -0.04241 -3.08491 D23 1.15627 -0.00679 0.00476 -0.00396 0.00117 1.15744 D24 -0.89218 -0.00647 0.00194 0.00433 0.00702 -0.88516 D25 -0.97434 0.00188 -0.01891 -0.00862 -0.02932 -1.00366 D26 -3.05875 -0.00438 0.00863 0.00601 0.01425 -3.04449 D27 1.17598 -0.00406 0.00580 0.01430 0.02011 1.19609 D28 1.15782 0.00068 -0.01805 -0.00721 -0.02574 1.13208 D29 -0.92659 -0.00558 0.00948 0.00743 0.01784 -0.90876 D30 -2.97505 -0.00526 0.00666 0.01572 0.02369 -2.95136 D31 -0.88468 0.00017 -0.02649 -0.01456 -0.04006 -0.92473 D32 2.55420 -0.00519 -0.01603 -0.02644 -0.04118 2.51303 D33 1.01066 0.00618 -0.01544 -0.01125 -0.02716 0.98349 D34 -1.83364 0.00082 -0.00498 -0.02313 -0.02828 -1.86193 D35 3.03401 0.00295 0.00667 0.01287 0.01762 3.05164 D36 0.18971 -0.00241 0.01713 0.00099 0.01650 0.20622 D37 1.18422 -0.00603 -0.00035 -0.00701 -0.00703 1.17719 D38 -0.96712 -0.00438 0.00055 -0.00998 -0.00949 -0.97661 D39 -2.98655 -0.00481 -0.00161 -0.00984 -0.01169 -2.99824 D40 3.09641 0.00029 0.01431 0.02083 0.03583 3.13224 D41 0.94507 0.00195 0.01521 0.01785 0.03337 0.97844 D42 -1.07436 0.00152 0.01305 0.01799 0.03118 -1.04319 D43 -0.83152 -0.00079 -0.02394 -0.01349 -0.03639 -0.86791 D44 -2.98286 0.00087 -0.02304 -0.01647 -0.03885 -3.02171 D45 1.28089 0.00044 -0.02520 -0.01633 -0.04105 1.23984 D46 -1.15627 0.00679 -0.00477 0.00397 -0.00116 -1.15743 D47 3.04252 0.00053 0.02277 0.01861 0.04241 3.08494 D48 0.89222 0.00647 -0.00194 -0.00431 -0.00700 0.88521 D49 3.05875 0.00438 -0.00863 -0.00601 -0.01425 3.04450 D50 0.97436 -0.00188 0.01891 0.00863 0.02932 1.00368 D51 -1.17595 0.00406 -0.00580 -0.01429 -0.02009 -1.19604 D52 0.92658 0.00558 -0.00949 -0.00742 -0.01784 0.90874 D53 -1.15781 -0.00068 0.01804 0.00721 0.02574 -1.13208 D54 2.97507 0.00526 -0.00666 -0.01571 -0.02368 2.95139 D55 -2.55418 0.00519 0.01603 0.02644 0.04118 -2.51301 D56 0.88469 -0.00017 0.02649 0.01456 0.04005 0.92475 D57 1.83366 -0.00082 0.00499 0.02312 0.02829 1.86194 D58 -1.01065 -0.00618 0.01545 0.01124 0.02716 -0.98348 D59 -0.18977 0.00241 -0.01714 -0.00099 -0.01652 -0.20629 D60 -3.03408 -0.00295 -0.00669 -0.01287 -0.01764 -3.05171 D61 -0.45142 -0.00125 0.00052 0.00546 0.00582 -0.44560 D62 1.66704 -0.00098 -0.00632 0.00514 -0.00187 1.66517 D63 -2.55694 -0.00095 -0.00207 0.00650 0.00416 -2.55278 D64 -0.48724 -0.00199 0.00123 0.00618 0.00735 -0.47989 D65 1.19561 -0.00302 -0.00426 -0.01059 -0.01483 1.18078 D66 0.48727 0.00199 -0.00123 -0.00618 -0.00735 0.47992 D67 -1.19552 0.00302 0.00425 0.01060 0.01483 -1.18069 D68 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D69 1.97570 0.00506 0.01656 0.01084 0.02540 2.00111 D70 -2.15932 0.00534 -0.02308 -0.00157 -0.02352 -2.18284 D71 -1.97573 -0.00506 -0.01656 -0.01084 -0.02541 -2.00114 D72 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D73 2.14812 0.00027 -0.03964 -0.01241 -0.04893 2.09920 D74 2.15928 -0.00533 0.02308 0.00156 0.02351 2.18279 D75 -2.14821 -0.00027 0.03963 0.01241 0.04891 -2.09930 D76 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00006 D77 1.91202 -0.00068 -0.00385 0.00061 -0.00424 1.90778 D78 -2.30977 -0.00471 0.04569 0.03086 0.07606 -2.23372 D79 -0.15999 0.00030 -0.01211 0.00052 -0.01120 -0.17119 D80 -1.91203 0.00069 0.00385 -0.00061 0.00423 -1.90779 D81 0.16007 -0.00030 0.01212 -0.00052 0.01122 0.17128 D82 2.30982 0.00471 -0.04568 -0.03086 -0.07605 2.23378 D83 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D84 2.83931 0.00536 -0.01159 0.00756 -0.00457 2.83474 D85 -2.83933 -0.00536 0.01158 -0.00756 0.00457 -2.83475 D86 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D87 0.26358 -0.00090 0.02054 0.00049 0.02064 0.28422 D88 2.42039 -0.00743 0.03185 0.00288 0.03445 2.45484 D89 -1.88043 0.00119 0.00886 -0.02190 -0.01376 -1.89419 D90 -0.26362 0.00091 -0.02054 -0.00050 -0.02065 -0.28426 D91 -2.42042 0.00743 -0.03185 -0.00289 -0.03446 -2.45488 D92 1.88040 -0.00119 -0.00886 0.02190 0.01375 1.89415 D93 0.50399 -0.00221 0.00442 0.00929 0.01325 0.51724 D94 1.60075 -0.00033 0.00361 0.00948 0.01379 1.61454 D95 -1.60076 0.00033 -0.00361 -0.00948 -0.01379 -1.61455 D96 -0.50400 0.00221 -0.00442 -0.00930 -0.01324 -0.51725 D97 2.59320 -0.00094 0.00041 -0.00010 -0.00027 2.59293 D98 -2.59322 0.00094 -0.00040 0.00009 0.00027 -2.59295 Item Value Threshold Converged? Maximum Force 0.039565 0.000450 NO RMS Force 0.007567 0.000300 NO Maximum Displacement 0.074589 0.001800 NO RMS Displacement 0.019891 0.001200 NO Predicted change in Energy=-5.931555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653832 -0.794051 1.412488 2 6 0 0.946576 -1.311026 -0.022663 3 6 0 0.946519 1.311046 -0.022536 4 6 0 0.653833 0.793902 1.412568 5 1 0 -0.271578 -1.215443 1.716028 6 1 0 1.393730 -1.153449 2.097639 7 1 0 -0.271559 1.215271 1.716220 8 1 0 1.393772 1.153215 2.097715 9 6 0 -0.555366 -0.759676 -0.808516 10 1 0 -0.501679 -1.122903 -1.845697 11 6 0 -0.555345 0.759730 -0.808407 12 1 0 -0.501605 1.123089 -1.845546 13 1 0 0.959130 2.394308 -0.130425 14 1 0 0.959167 -2.394269 -0.130717 15 6 0 2.138695 0.666379 -0.632963 16 1 0 2.792461 1.254741 -1.279753 17 6 0 2.138712 -0.666256 -0.633027 18 1 0 2.792489 -1.254533 -1.279883 19 8 0 -1.733266 -1.094226 -0.200193 20 8 0 -1.733297 1.094192 -0.200089 21 6 0 -2.316637 -0.000052 0.344191 22 1 0 -3.412073 -0.000065 0.214771 23 1 0 -2.272218 -0.000102 1.449028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553261 0.000000 3 C 2.564448 2.622072 0.000000 4 C 1.587953 2.564431 1.553263 0.000000 5 H 1.061175 2.125107 3.299926 2.232922 0.000000 6 H 1.070536 2.172661 3.281596 2.192931 1.709597 7 H 2.232930 3.299961 2.125126 1.061182 2.430714 8 H 2.192919 3.281535 2.172650 1.070533 2.920551 9 C 2.529072 1.782521 2.676063 2.967993 2.581004 10 H 3.472624 2.335869 3.368279 3.952928 3.570349 11 C 2.967949 2.676040 1.782453 2.529034 3.217857 12 H 3.952878 3.368240 2.335756 3.472565 4.266902 13 H 3.555196 3.706922 1.088694 2.243955 4.237256 14 H 2.243972 1.088692 3.706915 3.555192 2.512932 15 C 2.919169 2.388252 1.486440 2.530865 3.855961 16 H 4.002430 3.401577 2.234115 3.469106 4.946195 17 C 2.530876 1.486425 2.388252 2.919142 3.410156 18 H 3.469116 2.234097 3.401577 4.002403 4.285501 19 O 2.896392 2.694452 3.605294 3.444455 2.413116 20 O 3.444452 3.605311 2.694432 2.896416 3.338045 21 C 3.255055 3.535787 3.535768 3.255071 2.746157 22 H 4.312369 4.557720 4.557703 4.312388 3.686953 23 H 3.032072 3.774259 3.774238 3.032086 2.356036 6 7 8 9 10 6 H 0.000000 7 H 2.920531 0.000000 8 H 2.306664 1.709596 0.000000 9 C 3.521331 3.217958 3.988041 0.000000 10 H 4.375318 4.266997 4.931932 1.100255 0.000000 11 C 3.988014 2.581045 3.521283 1.519406 2.150154 12 H 4.931899 3.570377 4.375234 2.150145 2.245992 13 H 4.211855 2.512931 2.587244 3.563863 4.176948 14 H 2.587286 4.237291 4.211821 2.329188 2.586812 15 C 3.364957 3.410172 2.872025 3.053264 3.412306 16 H 4.377511 4.285514 3.657038 3.935465 4.101810 17 C 2.872088 3.855971 3.364872 2.701404 2.941218 18 H 3.657103 4.946206 4.377423 3.416900 3.344999 19 O 3.880933 3.338113 4.484389 1.367271 2.055556 20 O 4.484389 2.413209 3.880972 2.279151 3.023312 21 C 4.262831 2.746237 4.262864 2.237820 3.057855 22 H 5.288784 3.687034 5.288826 3.128083 3.738541 23 H 3.897446 2.356089 3.897489 2.936160 3.905215 11 12 13 14 15 11 C 0.000000 12 H 1.100261 0.000000 13 H 2.329193 2.586771 0.000000 14 H 3.563807 4.176876 4.788577 0.000000 15 C 2.701361 2.941110 2.151664 3.318298 0.000000 16 H 3.416871 3.344895 2.445541 4.242231 1.091749 17 C 3.053218 3.412218 3.318294 2.151667 1.332635 18 H 3.935422 4.101721 4.242228 2.445537 2.129755 19 O 2.279161 3.023353 4.407237 2.990674 4.275407 20 O 1.367291 2.055584 2.990705 4.407213 3.919531 21 C 2.237834 3.057897 4.085202 4.085181 4.609658 22 H 3.128111 3.738610 4.995959 4.995930 5.654541 23 H 2.936155 3.905233 4.320820 4.320819 4.922910 16 17 18 19 20 16 H 0.000000 17 C 2.129758 0.000000 18 H 2.509274 1.091750 0.000000 19 O 5.212034 3.919530 4.655522 0.000000 20 O 4.655527 4.275402 5.212025 2.188418 0.000000 21 C 5.505868 4.609655 5.505862 1.354214 1.354214 22 H 6.504182 5.654537 6.504174 2.046406 2.046411 23 H 5.888280 4.922907 5.888277 2.051221 2.051219 21 22 23 21 C 0.000000 22 H 1.103055 0.000000 23 H 1.105729 1.680077 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.615412 0.793988 1.419416 2 6 0 -0.951662 1.311039 -0.006142 3 6 0 -0.951652 -1.311033 -0.006144 4 6 0 -0.615440 -0.793965 1.419418 5 1 0 0.318811 1.215349 1.694688 6 1 0 -1.334121 1.153366 2.126772 7 1 0 0.318751 -1.215365 1.694762 8 1 0 -1.334204 -1.153298 2.126737 9 6 0 0.525672 0.759701 -0.837342 10 1 0 0.440469 1.122981 -1.872392 11 6 0 0.525625 -0.759705 -0.837306 12 1 0 0.440356 -1.123011 -1.872349 13 1 0 -0.967560 -2.394289 -0.113653 14 1 0 -0.967513 2.394288 -0.113710 15 6 0 -2.161831 -0.666314 -0.579996 16 1 0 -2.834979 -1.254633 -1.206630 17 6 0 -2.161824 0.666321 -0.579994 18 1 0 -2.834962 1.254641 -1.206637 19 8 0 1.721536 1.094201 -0.265112 20 8 0 1.721528 -1.094217 -0.265116 21 6 0 2.321174 -0.000011 0.261223 22 1 0 3.412167 -0.000011 0.098544 23 1 0 2.310381 -0.000015 1.366899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0615473 1.1193133 1.0301286 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 672.3155480193 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.62D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 -0.005993 0.000000 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.547543585 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0088 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 0.016928105 0.017843608 -0.016605926 2 6 -0.044016598 0.011442672 -0.001585983 3 6 -0.044006330 -0.011451637 -0.001577892 4 6 0.016925288 -0.017839279 -0.016601821 5 1 -0.020543632 -0.004960741 0.008419727 6 1 0.012687317 -0.004549526 0.010094296 7 1 -0.020539855 0.004957576 0.008418606 8 1 0.012688883 0.004549474 0.010095936 9 6 0.067511981 -0.000118699 -0.017794050 10 1 -0.004046594 -0.006574254 0.006310154 11 6 0.067494978 0.000131298 -0.017805911 12 1 -0.004054177 0.006571460 0.006313030 13 1 -0.001284343 0.002596271 0.005831760 14 1 -0.001278998 -0.002598831 0.005835071 15 6 -0.013205768 0.014512982 -0.015494221 16 1 0.003643097 -0.001256563 0.007591522 17 6 -0.013199538 -0.014511548 -0.015499635 18 1 0.003643639 0.001256057 0.007592240 19 8 -0.003009846 -0.054059082 -0.003083533 20 8 -0.003002429 0.054058191 -0.003082336 21 6 -0.043831056 -0.000000327 0.045236771 22 1 0.000442469 0.000001493 -0.016281584 23 1 0.014053408 -0.000000595 0.003673781 ------------------------------------------------------------------- Cartesian Forces: Max 0.067511981 RMS 0.020591178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040140122 RMS 0.008517639 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.67D-03 DEPred=-5.93D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 2.4000D+00 1.1979D+00 Trust test= 1.29D+00 RLast= 3.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01005 0.01315 0.01716 0.01838 0.02157 Eigenvalues --- 0.02162 0.02335 0.02416 0.02703 0.03189 Eigenvalues --- 0.03407 0.03562 0.04090 0.04124 0.04198 Eigenvalues --- 0.04924 0.05066 0.05223 0.05296 0.05705 Eigenvalues --- 0.05897 0.06064 0.06265 0.06722 0.06921 Eigenvalues --- 0.06928 0.06968 0.07279 0.07820 0.07960 Eigenvalues --- 0.07966 0.08730 0.10572 0.11855 0.12666 Eigenvalues --- 0.14268 0.14900 0.15013 0.16598 0.18969 Eigenvalues --- 0.22159 0.24231 0.26455 0.27329 0.29891 Eigenvalues --- 0.31143 0.31376 0.32586 0.33082 0.33333 Eigenvalues --- 0.33834 0.34847 0.34861 0.35356 0.35367 Eigenvalues --- 0.36038 0.36801 0.38035 0.38735 0.39754 Eigenvalues --- 0.40646 0.45596 1.03652 RFO step: Lambda=-1.81613630D-02 EMin= 1.00504270D-02 Quartic linear search produced a step of 0.81316. Iteration 1 RMS(Cart)= 0.02399766 RMS(Int)= 0.00214644 Iteration 2 RMS(Cart)= 0.00262396 RMS(Int)= 0.00073214 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00073214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93524 -0.00123 0.01917 0.01270 0.03158 2.96682 R2 3.00080 -0.00532 0.01280 -0.00216 0.00973 3.01052 R3 2.00533 0.02000 -0.00754 0.01895 0.01136 2.01669 R4 2.02302 0.01676 -0.00660 0.01231 0.00572 2.02874 R5 3.36848 -0.03954 -0.13547 -0.08335 -0.21904 3.14944 R6 2.05733 0.00199 0.00173 0.00363 0.00536 2.06269 R7 2.80894 -0.00646 0.03265 0.01197 0.04472 2.85366 R8 2.93524 -0.00123 0.01918 0.01270 0.03158 2.96683 R9 3.36835 -0.03953 -0.13549 -0.08332 -0.21903 3.14932 R10 2.05733 0.00199 0.00173 0.00363 0.00536 2.06269 R11 2.80896 -0.00646 0.03266 0.01197 0.04474 2.85370 R12 2.00534 0.02000 -0.00754 0.01894 0.01136 2.01670 R13 2.02302 0.01676 -0.00659 0.01232 0.00572 2.02874 R14 4.45226 -0.00278 0.01193 0.01257 0.02497 4.47723 R15 4.45236 -0.00278 0.01194 0.01256 0.02497 4.47733 R16 2.07918 -0.00398 0.01152 0.00276 0.01428 2.09346 R17 2.87126 0.02329 0.06039 0.05295 0.11342 2.98469 R18 2.58377 0.02962 -0.00999 0.01671 0.00658 2.59034 R19 2.07919 -0.00398 0.01152 0.00276 0.01428 2.09348 R20 2.58381 0.02961 -0.00998 0.01670 0.00658 2.59038 R21 2.06311 -0.00299 0.00132 -0.00252 -0.00121 2.06190 R22 2.51832 0.00855 -0.00667 0.02256 0.01614 2.53446 R23 2.06311 -0.00299 0.00132 -0.00252 -0.00120 2.06190 R24 2.55909 0.04014 -0.01874 0.03592 0.01725 2.57634 R25 2.55909 0.04014 -0.01875 0.03592 0.01724 2.57634 R26 2.08447 0.00147 0.00658 0.00824 0.01483 2.09930 R27 2.08953 0.00697 0.01116 0.02116 0.03271 2.12224 A1 1.91015 0.00169 -0.00447 0.00409 -0.00087 1.90928 A2 1.87180 -0.00190 -0.00839 -0.00971 -0.01775 1.85405 A3 1.92767 0.00035 0.00676 -0.00169 0.00529 1.93296 A4 1.97914 -0.00159 0.00821 0.00192 0.01001 1.98915 A5 1.91313 0.00010 -0.00420 -0.00290 -0.00700 1.90613 A6 1.86120 0.00132 0.00245 0.00812 0.01057 1.87177 A7 1.71691 0.01211 0.00687 0.02538 0.03215 1.74906 A8 2.00981 -0.00248 -0.00034 -0.01137 -0.01519 1.99463 A9 1.96729 -0.00268 -0.02317 -0.01293 -0.03715 1.93014 A10 1.84809 0.00052 0.02699 0.02584 0.05345 1.90153 A11 1.93968 -0.01005 0.02492 -0.01564 0.00991 1.94959 A12 1.96229 0.00298 -0.02258 -0.00527 -0.03023 1.93206 A13 1.71692 0.01212 0.00687 0.02538 0.03216 1.74908 A14 2.00978 -0.00248 -0.00034 -0.01136 -0.01519 1.99460 A15 1.96726 -0.00268 -0.02318 -0.01293 -0.03716 1.93010 A16 1.84817 0.00052 0.02700 0.02583 0.05345 1.90161 A17 1.93968 -0.01005 0.02492 -0.01565 0.00990 1.94958 A18 1.96227 0.00298 -0.02259 -0.00527 -0.03023 1.93203 A19 1.91017 0.00169 -0.00447 0.00408 -0.00088 1.90929 A20 1.97914 -0.00159 0.00821 0.00193 0.01002 1.98916 A21 1.91311 0.00010 -0.00420 -0.00289 -0.00699 1.90612 A22 1.87182 -0.00190 -0.00839 -0.00971 -0.01775 1.85406 A23 1.92765 0.00035 0.00677 -0.00168 0.00531 1.93296 A24 1.86120 0.00132 0.00245 0.00812 0.01057 1.87176 A25 2.09816 -0.00016 -0.00990 -0.00621 -0.01562 2.08254 A26 2.09810 -0.00016 -0.00990 -0.00620 -0.01562 2.08248 A27 1.84665 0.00199 0.03690 -0.00148 0.03553 1.88217 A28 1.88522 0.00069 0.00363 0.00430 0.00802 1.89323 A29 2.04211 -0.00877 0.02261 -0.01889 0.00323 2.04534 A30 1.90731 0.00548 -0.04849 0.00660 -0.04229 1.86502 A31 1.96132 -0.00329 -0.00252 0.00992 0.00433 1.96565 A32 1.81797 0.00493 -0.01672 0.00101 -0.01580 1.80218 A33 1.88530 0.00068 0.00364 0.00428 0.00801 1.89331 A34 1.84658 0.00199 0.03689 -0.00146 0.03554 1.88212 A35 2.04214 -0.00877 0.02261 -0.01890 0.00322 2.04537 A36 1.90729 0.00548 -0.04849 0.00661 -0.04229 1.86500 A37 1.81794 0.00494 -0.01672 0.00102 -0.01579 1.80215 A38 1.96133 -0.00329 -0.00252 0.00991 0.00432 1.96565 A39 2.08270 0.00177 -0.01043 -0.00761 -0.01789 2.06482 A40 2.01942 0.00005 -0.00414 -0.00080 -0.00564 2.01378 A41 2.13990 -0.00009 0.01411 0.01601 0.03033 2.17023 A42 2.01944 0.00005 -0.00413 -0.00081 -0.00565 2.01379 A43 2.08270 0.00177 -0.01043 -0.00760 -0.01789 2.06481 A44 2.13990 -0.00009 0.01411 0.01601 0.03033 2.17022 A45 1.93079 -0.00396 0.01373 -0.00191 0.01208 1.94287 A46 1.93079 -0.00396 0.01373 -0.00192 0.01207 1.94286 A47 1.88151 -0.00156 0.00121 0.00542 0.00614 1.88765 A48 1.96128 -0.00352 0.00539 -0.00990 -0.00438 1.95690 A49 1.96527 -0.00145 0.01411 0.00549 0.01902 1.98430 A50 1.96128 -0.00352 0.00538 -0.00990 -0.00438 1.95690 A51 1.96527 -0.00145 0.01411 0.00550 0.01904 1.98431 A52 1.72858 0.01207 -0.04121 0.00265 -0.03838 1.69020 A53 1.08398 0.00199 0.00655 0.00184 0.00783 1.09181 A54 1.71871 -0.00070 -0.03032 -0.01787 -0.04765 1.67106 A55 1.71874 -0.00070 -0.03031 -0.01786 -0.04765 1.67109 D1 -1.17724 0.00664 0.00571 0.01724 0.02320 -1.15404 D2 -3.13221 0.00004 -0.02913 -0.02310 -0.05190 3.09908 D3 0.86786 0.00069 0.02959 0.00820 0.03714 0.90500 D4 0.97653 0.00452 0.00771 0.01596 0.02383 1.00037 D5 -0.97843 -0.00207 -0.02713 -0.02437 -0.05126 -1.02969 D6 3.02163 -0.00142 0.03159 0.00693 0.03777 3.05940 D7 2.99817 0.00521 0.00950 0.01926 0.02910 3.02727 D8 1.04321 -0.00139 -0.02534 -0.02107 -0.04599 0.99721 D9 -1.23991 -0.00074 0.03337 0.01023 0.04304 -1.19687 D10 0.00004 0.00000 0.00001 0.00000 0.00001 0.00005 D11 2.08906 -0.00227 -0.00838 -0.00822 -0.01666 2.07240 D12 -2.11653 -0.00156 -0.00286 0.00132 -0.00159 -2.11812 D13 -2.08895 0.00227 0.00839 0.00822 0.01666 -2.07229 D14 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00007 D15 2.07767 0.00072 0.00552 0.00953 0.01506 2.09273 D16 2.11662 0.00156 0.00287 -0.00132 0.00159 2.11822 D17 -2.07754 -0.00072 -0.00552 -0.00955 -0.01507 -2.09261 D18 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D19 -1.66522 0.00163 0.00151 0.00753 0.00954 -1.65568 D20 0.44552 0.00145 -0.00473 0.00714 0.00234 0.44786 D21 2.55271 0.00151 -0.00338 0.01023 0.00707 2.55978 D22 -3.08491 0.00055 -0.03449 -0.00746 -0.04258 -3.12749 D23 1.15744 -0.00714 0.00095 -0.01642 -0.01563 1.14181 D24 -0.88516 -0.00850 0.00571 -0.00908 -0.00326 -0.88842 D25 -1.00366 0.00296 -0.02384 -0.00100 -0.02518 -1.02884 D26 -3.04449 -0.00472 0.01159 -0.00996 0.00178 -3.04272 D27 1.19609 -0.00608 0.01635 -0.00262 0.01415 1.21024 D28 1.13208 0.00109 -0.02093 -0.00005 -0.02101 1.11107 D29 -0.90876 -0.00660 0.01450 -0.00901 0.00595 -0.90281 D30 -2.95136 -0.00796 0.01926 -0.00167 0.01832 -2.93304 D31 -0.92473 -0.00002 -0.03257 -0.00679 -0.03854 -0.96328 D32 2.51303 -0.00604 -0.03348 -0.03625 -0.06844 2.44459 D33 0.98349 0.00743 -0.02209 0.00787 -0.01479 0.96871 D34 -1.86193 0.00142 -0.02300 -0.02159 -0.04469 -1.90662 D35 3.05164 0.00325 0.01433 0.02654 0.03943 3.09107 D36 0.20622 -0.00277 0.01342 -0.00292 0.00953 0.21575 D37 1.17719 -0.00664 -0.00572 -0.01724 -0.02321 1.15398 D38 -0.97661 -0.00452 -0.00772 -0.01596 -0.02384 -1.00045 D39 -2.99824 -0.00521 -0.00950 -0.01926 -0.02910 -3.02735 D40 3.13224 -0.00004 0.02914 0.02309 0.05189 -3.09905 D41 0.97844 0.00207 0.02713 0.02437 0.05126 1.02970 D42 -1.04319 0.00139 0.02535 0.02107 0.04600 -0.99719 D43 -0.86791 -0.00069 -0.02959 -0.00820 -0.03714 -0.90505 D44 -3.02171 0.00142 -0.03159 -0.00693 -0.03777 -3.05948 D45 1.23984 0.00074 -0.03338 -0.01022 -0.04303 1.19681 D46 -1.15743 0.00714 -0.00094 0.01642 0.01564 -1.14179 D47 3.08494 -0.00055 0.03449 0.00746 0.04259 3.12752 D48 0.88521 0.00850 -0.00570 0.00908 0.00327 0.88848 D49 3.04450 0.00472 -0.01159 0.00996 -0.00177 3.04273 D50 1.00368 -0.00296 0.02384 0.00099 0.02517 1.02886 D51 -1.19604 0.00608 -0.01634 0.00262 -0.01415 -1.21019 D52 0.90874 0.00660 -0.01451 0.00902 -0.00594 0.90280 D53 -1.13208 -0.00108 0.02093 0.00005 0.02101 -1.11107 D54 2.95139 0.00796 -0.01926 0.00167 -0.01831 2.93308 D55 -2.51301 0.00604 0.03348 0.03625 0.06844 -2.44457 D56 0.92475 0.00002 0.03257 0.00679 0.03854 0.96329 D57 1.86194 -0.00142 0.02300 0.02158 0.04468 1.90663 D58 -0.98348 -0.00743 0.02209 -0.00788 0.01478 -0.96870 D59 -0.20629 0.00277 -0.01343 0.00293 -0.00953 -0.21582 D60 -3.05171 -0.00324 -0.01434 -0.02653 -0.03943 -3.09114 D61 -0.44560 -0.00145 0.00473 -0.00713 -0.00233 -0.44793 D62 1.66517 -0.00163 -0.00152 -0.00753 -0.00955 1.65563 D63 -2.55278 -0.00151 0.00338 -0.01023 -0.00706 -2.55984 D64 -0.47989 -0.00225 0.00597 -0.00764 -0.00149 -0.48138 D65 1.18078 -0.00248 -0.01206 -0.01849 -0.03018 1.15060 D66 0.47992 0.00225 -0.00597 0.00763 0.00148 0.48141 D67 -1.18069 0.00248 0.01206 0.01848 0.03017 -1.15052 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.00111 0.00555 0.02066 0.00398 0.02387 2.02497 D70 -2.18284 0.00716 -0.01912 0.01942 0.00101 -2.18183 D71 -2.00114 -0.00555 -0.02066 -0.00398 -0.02387 -2.02502 D72 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00004 D73 2.09920 0.00160 -0.03979 0.01545 -0.02285 2.07634 D74 2.18279 -0.00716 0.01911 -0.01942 -0.00102 2.18177 D75 -2.09930 -0.00160 0.03977 -0.01543 0.02285 -2.07644 D76 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00006 D77 1.90778 0.00004 -0.00344 0.00239 -0.00157 1.90622 D78 -2.23372 -0.00723 0.06185 -0.00646 0.05517 -2.17855 D79 -0.17119 0.00063 -0.00911 0.00706 -0.00207 -0.17326 D80 -1.90779 -0.00003 0.00344 -0.00237 0.00158 -1.90621 D81 0.17128 -0.00063 0.00912 -0.00707 0.00207 0.17336 D82 2.23378 0.00723 -0.06184 0.00646 -0.05516 2.17862 D83 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.83474 0.00658 -0.00372 0.02600 0.02244 2.85718 D85 -2.83475 -0.00658 0.00372 -0.02599 -0.02243 -2.85719 D86 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D87 0.28422 -0.00174 0.01678 -0.01092 0.00590 0.29012 D88 2.45484 -0.00969 0.02802 -0.02626 0.00178 2.45663 D89 -1.89419 0.00225 -0.01119 -0.02565 -0.03711 -1.93130 D90 -0.28426 0.00174 -0.01679 0.01092 -0.00590 -0.29016 D91 -2.45488 0.00969 -0.02802 0.02626 -0.00179 -2.45667 D92 1.89415 -0.00225 0.01118 0.02565 0.03710 1.93125 D93 0.51724 -0.00307 0.01077 0.00841 0.01886 0.53610 D94 1.61454 -0.00118 0.01121 0.00702 0.01951 1.63405 D95 -1.61455 0.00118 -0.01121 -0.00702 -0.01951 -1.63406 D96 -0.51725 0.00307 -0.01077 -0.00841 -0.01887 -0.53612 D97 2.59293 -0.00094 -0.00022 0.00069 -0.00032 2.59261 D98 -2.59295 0.00094 0.00022 -0.00069 0.00032 -2.59263 Item Value Threshold Converged? Maximum Force 0.040140 0.000450 NO RMS Force 0.008518 0.000300 NO Maximum Displacement 0.114808 0.001800 NO RMS Displacement 0.025493 0.001200 NO Predicted change in Energy=-1.288892D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638708 -0.796625 1.408149 2 6 0 0.885829 -1.317868 -0.052005 3 6 0 0.885765 1.317892 -0.051870 4 6 0 0.638710 0.796475 1.408238 5 1 0 -0.282593 -1.230192 1.727695 6 1 0 1.404172 -1.149954 2.072797 7 1 0 -0.282571 1.230019 1.727894 8 1 0 1.404209 1.149722 2.072888 9 6 0 -0.509645 -0.789688 -0.794480 10 1 0 -0.472795 -1.110875 -1.854068 11 6 0 -0.509628 0.789740 -0.794373 12 1 0 -0.472731 1.111057 -1.853928 13 1 0 0.943051 2.404607 -0.136746 14 1 0 0.943094 -2.404570 -0.137043 15 6 0 2.113912 0.670648 -0.646151 16 1 0 2.782169 1.286263 -1.250282 17 6 0 2.113931 -0.670528 -0.646216 18 1 0 2.782205 -1.286061 -1.250414 19 8 0 -1.698689 -1.104056 -0.189251 20 8 0 -1.698726 1.104025 -0.189159 21 6 0 -2.284962 -0.000047 0.354939 22 1 0 -3.387098 -0.000060 0.215666 23 1 0 -2.292029 -0.000101 1.477955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569972 0.000000 3 C 2.581448 2.635760 0.000000 4 C 1.593100 2.581439 1.569977 0.000000 5 H 1.067186 2.130782 3.320339 2.249052 0.000000 6 H 1.073562 2.193550 3.297457 2.194575 1.723575 7 H 2.249062 3.320381 2.130796 1.067192 2.460212 8 H 2.194569 3.297406 2.193550 1.073560 2.937422 9 C 2.484016 1.666610 2.634488 2.947303 2.570402 10 H 3.460672 2.266305 3.315496 3.939044 3.588794 11 C 2.947258 2.634468 1.666546 2.483992 3.239213 12 H 3.938997 3.315462 2.266209 3.460634 4.283180 13 H 3.567522 3.723879 1.091529 2.250708 4.264987 14 H 2.250724 1.091527 3.723878 3.567525 2.521651 15 C 2.923913 2.411513 1.510113 2.532305 3.871896 16 H 4.000012 3.437073 2.243554 3.449932 4.959199 17 C 2.532311 1.510089 2.411525 2.923894 3.419358 18 H 3.449939 2.243532 3.437086 3.999995 4.273785 19 O 2.847741 2.596977 3.544589 3.409901 2.386614 20 O 3.409907 3.544617 2.596957 2.847783 3.335916 21 C 3.208058 3.457770 3.457740 3.208075 2.721617 22 H 4.273599 4.479529 4.479502 4.273620 3.665708 23 H 3.037852 3.765113 3.765083 3.037865 2.369247 6 7 8 9 10 6 H 0.000000 7 H 2.937403 0.000000 8 H 2.299676 1.723570 0.000000 9 C 3.466088 3.239314 3.955495 0.000000 10 H 4.352563 4.283273 4.904531 1.107811 0.000000 11 C 3.955466 2.570454 3.466055 1.579428 2.176384 12 H 4.904499 3.588839 4.352503 2.176378 2.221932 13 H 4.210656 2.521644 2.582612 3.570218 4.160821 14 H 2.582643 4.265031 4.210631 2.269476 2.574212 15 C 3.348284 3.419374 2.850678 3.006265 3.365107 16 H 4.344753 4.273795 3.600121 3.918336 4.087251 17 C 2.850726 3.871912 3.348214 2.630462 2.888592 18 H 3.600171 4.959217 4.344680 3.360139 3.315134 19 O 3.840146 3.335978 4.452501 1.370751 2.067481 20 O 4.452511 2.386727 3.840202 2.316566 3.029953 21 C 4.228834 2.721698 4.228865 2.257532 3.065551 22 H 5.265688 3.665791 5.265728 3.150182 3.743111 23 H 3.916364 2.369301 3.916403 2.994045 3.955479 11 12 13 14 15 11 C 0.000000 12 H 1.107819 0.000000 13 H 2.269481 2.574185 0.000000 14 H 3.570169 4.160756 4.809177 0.000000 15 C 2.630421 2.888496 2.153375 3.329711 0.000000 16 H 3.360106 3.315035 2.423429 4.271270 1.091110 17 C 3.006226 3.365031 3.329711 2.153373 1.341176 18 H 3.918301 4.087176 4.271273 2.423424 2.154173 19 O 2.316572 3.029992 4.392297 2.945010 4.230161 20 O 1.370772 2.067504 2.945038 4.392286 3.864308 21 C 2.257541 3.065588 4.055143 4.055136 4.560933 22 H 3.150206 3.743172 4.965562 4.965546 5.608360 23 H 2.994040 3.955498 4.342306 4.342317 4.937009 16 17 18 19 20 16 H 0.000000 17 C 2.154175 0.000000 18 H 2.572325 1.091112 0.000000 19 O 5.188208 3.864303 4.608428 0.000000 20 O 4.608428 4.230165 5.188210 2.208082 0.000000 21 C 5.468742 4.560934 5.468745 1.363340 1.363338 22 H 6.470200 5.608359 6.470200 2.057545 2.057544 23 H 5.903007 4.937010 5.903011 2.085749 2.085754 21 22 23 21 C 0.000000 22 H 1.110901 0.000000 23 H 1.123039 1.671092 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.575999 0.796558 1.425681 2 6 0 -0.891128 1.317880 -0.021292 3 6 0 -0.891103 -1.317881 -0.021292 4 6 0 -0.576024 -0.796542 1.425690 5 1 0 0.359246 1.230096 1.701813 6 1 0 -1.309536 1.149865 2.125419 7 1 0 0.359191 -1.230116 1.701890 8 1 0 -1.309607 -1.149811 2.125395 9 6 0 0.468086 0.789716 -0.828244 10 1 0 0.381728 1.110958 -1.884933 11 6 0 0.468047 -0.789711 -0.828215 12 1 0 0.381632 -1.110974 -1.884901 13 1 0 -0.952314 -2.404591 -0.103450 14 1 0 -0.952290 2.404587 -0.103504 15 6 0 -2.145688 -0.670588 -0.557453 16 1 0 -2.841477 -1.286163 -1.129701 17 6 0 -2.145687 0.670588 -0.557450 18 1 0 -2.841476 1.286161 -1.129703 19 8 0 1.684140 1.104037 -0.279270 20 8 0 1.684144 -1.104045 -0.279290 21 6 0 2.295203 -0.000009 0.236851 22 1 0 3.389620 -0.000005 0.046187 23 1 0 2.354783 -0.000012 1.358308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0446218 1.1529416 1.0509571 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.6486935179 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.06D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000001 -0.007003 -0.000001 Ang= -0.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.565068229 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0092 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 0.013676647 0.015859754 -0.017669177 2 6 -0.028012073 0.014954529 0.006678012 3 6 -0.027990491 -0.014965100 0.006687380 4 6 0.013673072 -0.015855500 -0.017668586 5 1 -0.015975942 -0.002199134 0.008816968 6 1 0.010635514 -0.004575839 0.007507758 7 1 -0.015973647 0.002195587 0.008815707 8 1 0.010636942 0.004575562 0.007508047 9 6 0.059727411 0.020280506 -0.023495154 10 1 -0.005660091 -0.006578837 0.009644516 11 6 0.059705050 -0.020266798 -0.023511993 12 1 -0.005666289 0.006575557 0.009648012 13 1 -0.003032918 0.001327658 0.005453707 14 1 -0.003027434 -0.001329565 0.005457720 15 6 -0.017928641 0.003116656 -0.014105398 16 1 0.004691680 -0.003395309 0.007065908 17 6 -0.017920829 -0.003113149 -0.014110426 18 1 0.004691668 0.003395326 0.007066912 19 8 -0.007076496 -0.045026719 0.000595907 20 8 -0.007067414 0.045024643 0.000596184 21 6 -0.046589194 -0.000001679 0.042381414 22 1 0.005175173 0.000001172 -0.017969798 23 1 0.019308302 0.000000679 -0.005393620 ------------------------------------------------------------------- Cartesian Forces: Max 0.059727411 RMS 0.018743332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029229154 RMS 0.007145790 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.75D-02 DEPred=-1.29D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-01 DXNew= 2.4000D+00 1.4158D+00 Trust test= 1.36D+00 RLast= 4.72D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01007 0.01352 0.01726 0.02069 0.02108 Eigenvalues --- 0.02151 0.02356 0.02603 0.02677 0.03257 Eigenvalues --- 0.03534 0.03569 0.04005 0.04120 0.04354 Eigenvalues --- 0.05001 0.05030 0.05163 0.05475 0.05591 Eigenvalues --- 0.05895 0.06063 0.06299 0.06815 0.06821 Eigenvalues --- 0.07043 0.07154 0.07400 0.07804 0.07996 Eigenvalues --- 0.08114 0.08972 0.10457 0.11381 0.11797 Eigenvalues --- 0.14129 0.14190 0.15113 0.16227 0.18926 Eigenvalues --- 0.22058 0.24410 0.26301 0.27225 0.29796 Eigenvalues --- 0.30816 0.31338 0.32586 0.33036 0.33230 Eigenvalues --- 0.33915 0.34799 0.34861 0.35348 0.35356 Eigenvalues --- 0.35745 0.36801 0.37194 0.38731 0.39890 Eigenvalues --- 0.40592 0.45273 0.54966 RFO step: Lambda=-2.06917599D-02 EMin= 1.00682899D-02 Quartic linear search produced a step of 0.71472. Iteration 1 RMS(Cart)= 0.03235872 RMS(Int)= 0.00112916 Iteration 2 RMS(Cart)= 0.00096436 RMS(Int)= 0.00069655 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00069655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96682 -0.00647 0.02257 -0.01176 0.01095 2.97777 R2 3.01052 -0.01007 0.00695 -0.03142 -0.02514 2.98538 R3 2.01669 0.01561 0.00812 0.02255 0.03120 2.04789 R4 2.02874 0.01374 0.00409 0.01908 0.02317 2.05191 R5 3.14944 -0.02923 -0.15655 -0.01527 -0.17168 2.97776 R6 2.06269 0.00074 0.00383 0.00170 0.00553 2.06821 R7 2.85366 -0.01083 0.03196 -0.01302 0.01874 2.87240 R8 2.96683 -0.00647 0.02257 -0.01176 0.01095 2.97778 R9 3.14932 -0.02922 -0.15655 -0.01517 -0.17158 2.97774 R10 2.06269 0.00074 0.00383 0.00169 0.00552 2.06821 R11 2.85370 -0.01084 0.03197 -0.01303 0.01875 2.87245 R12 2.01670 0.01561 0.00812 0.02255 0.03119 2.04789 R13 2.02874 0.01374 0.00409 0.01908 0.02317 2.05191 R14 4.47723 -0.00247 0.01784 -0.00828 0.00992 4.48715 R15 4.47733 -0.00248 0.01784 -0.00828 0.00993 4.48726 R16 2.09346 -0.00751 0.01021 -0.01267 -0.00246 2.09100 R17 2.98469 0.00444 0.08107 0.00183 0.08380 3.06848 R18 2.59034 0.02821 0.00470 0.03328 0.03735 2.62770 R19 2.09348 -0.00751 0.01021 -0.01267 -0.00246 2.09101 R20 2.59038 0.02820 0.00470 0.03326 0.03734 2.62772 R21 2.06190 -0.00295 -0.00086 -0.00511 -0.00597 2.05593 R22 2.53446 -0.00692 0.01154 -0.00121 0.00986 2.54432 R23 2.06190 -0.00295 -0.00086 -0.00511 -0.00597 2.05593 R24 2.57634 0.02909 0.01233 0.03955 0.05175 2.62809 R25 2.57634 0.02909 0.01232 0.03955 0.05174 2.62808 R26 2.09930 -0.00288 0.01060 -0.00663 0.00397 2.10327 R27 2.12224 0.00005 0.02338 0.00043 0.02311 2.14535 A1 1.90928 0.00017 -0.00062 0.00572 0.00422 1.91350 A2 1.85405 -0.00120 -0.01268 -0.00480 -0.01643 1.83762 A3 1.93296 0.00059 0.00378 -0.00455 -0.00076 1.93220 A4 1.98915 -0.00109 0.00716 -0.00848 -0.00207 1.98708 A5 1.90613 0.00062 -0.00500 0.00583 0.00174 1.90787 A6 1.87177 0.00091 0.00756 0.00578 0.01293 1.88471 A7 1.74906 0.01090 0.02298 0.03468 0.05730 1.80636 A8 1.99463 -0.00369 -0.01085 -0.02075 -0.03512 1.95950 A9 1.93014 -0.00104 -0.02655 0.01213 -0.01400 1.91613 A10 1.90153 -0.00033 0.03820 -0.00400 0.03548 1.93701 A11 1.94959 -0.00927 0.00708 -0.04888 -0.04147 1.90812 A12 1.93206 0.00340 -0.02160 0.02379 0.00052 1.93258 A13 1.74908 0.01090 0.02299 0.03467 0.05730 1.80638 A14 1.99460 -0.00368 -0.01085 -0.02073 -0.03511 1.95949 A15 1.93010 -0.00104 -0.02656 0.01214 -0.01400 1.91611 A16 1.90161 -0.00034 0.03820 -0.00402 0.03546 1.93707 A17 1.94958 -0.00927 0.00708 -0.04888 -0.04148 1.90810 A18 1.93203 0.00340 -0.02161 0.02380 0.00053 1.93257 A19 1.90929 0.00017 -0.00063 0.00571 0.00421 1.91350 A20 1.98916 -0.00109 0.00716 -0.00849 -0.00207 1.98709 A21 1.90612 0.00062 -0.00500 0.00584 0.00175 1.90787 A22 1.85406 -0.00120 -0.01269 -0.00479 -0.01643 1.83763 A23 1.93296 0.00059 0.00379 -0.00456 -0.00076 1.93220 A24 1.87176 0.00091 0.00755 0.00578 0.01293 1.88469 A25 2.08254 0.00005 -0.01117 0.00135 -0.00880 2.07374 A26 2.08248 0.00005 -0.01117 0.00135 -0.00879 2.07369 A27 1.88217 0.00239 0.02539 -0.00754 0.01768 1.89985 A28 1.89323 0.00012 0.00573 0.00012 0.00547 1.89871 A29 2.04534 -0.00813 0.00231 -0.02843 -0.02623 2.01911 A30 1.86502 0.00522 -0.03023 0.04955 0.01900 1.88402 A31 1.96565 -0.00375 0.00310 -0.01398 -0.01147 1.95418 A32 1.80218 0.00563 -0.01129 0.01003 -0.00121 1.80097 A33 1.89331 0.00011 0.00573 0.00007 0.00543 1.89874 A34 1.88212 0.00239 0.02540 -0.00751 0.01771 1.89983 A35 2.04537 -0.00813 0.00230 -0.02843 -0.02624 2.01912 A36 1.86500 0.00522 -0.03022 0.04956 0.01902 1.88402 A37 1.80215 0.00564 -0.01128 0.01005 -0.00119 1.80096 A38 1.96565 -0.00376 0.00309 -0.01398 -0.01148 1.95416 A39 2.06482 0.00389 -0.01279 0.01661 0.00301 2.06783 A40 2.01378 0.00055 -0.00403 0.00099 -0.00388 2.00990 A41 2.17023 -0.00284 0.02167 -0.00523 0.01579 2.18602 A42 2.01379 0.00054 -0.00404 0.00100 -0.00388 2.00991 A43 2.06481 0.00390 -0.01278 0.01661 0.00302 2.06783 A44 2.17022 -0.00284 0.02167 -0.00523 0.01579 2.18601 A45 1.94287 -0.00498 0.00863 -0.00820 0.00014 1.94301 A46 1.94286 -0.00498 0.00863 -0.00820 0.00014 1.94300 A47 1.88765 -0.00087 0.00438 0.00242 0.00714 1.89479 A48 1.95690 -0.00408 -0.00313 -0.02420 -0.02767 1.92923 A49 1.98430 -0.00257 0.01360 -0.01596 -0.00308 1.98122 A50 1.95690 -0.00409 -0.00313 -0.02420 -0.02768 1.92922 A51 1.98431 -0.00256 0.01361 -0.01596 -0.00306 1.98125 A52 1.69020 0.01497 -0.02743 0.08105 0.05426 1.74446 A53 1.09181 0.00030 0.00559 -0.00935 -0.00465 1.08716 A54 1.67106 0.00234 -0.03405 0.02955 -0.00453 1.66653 A55 1.67109 0.00234 -0.03405 0.02955 -0.00453 1.66657 D1 -1.15404 0.00526 0.01658 0.01824 0.03582 -1.11822 D2 3.09908 0.00076 -0.03709 0.01120 -0.02417 3.07491 D3 0.90500 -0.00007 0.02654 -0.01461 0.01218 0.91718 D4 1.00037 0.00330 0.01703 0.00836 0.02574 1.02611 D5 -1.02969 -0.00120 -0.03664 0.00132 -0.03425 -1.06395 D6 3.05940 -0.00203 0.02700 -0.02449 0.00210 3.06151 D7 3.02727 0.00400 0.02080 0.01018 0.03141 3.05868 D8 0.99721 -0.00050 -0.03287 0.00313 -0.02859 0.96863 D9 -1.19687 -0.00132 0.03076 -0.02267 0.00777 -1.18911 D10 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D11 2.07240 -0.00211 -0.01191 -0.00757 -0.01924 2.05316 D12 -2.11812 -0.00122 -0.00114 -0.00161 -0.00281 -2.12093 D13 -2.07229 0.00211 0.01191 0.00755 0.01922 -2.05307 D14 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00005 D15 2.09273 0.00089 0.01076 0.00595 0.01642 2.10915 D16 2.11822 0.00122 0.00114 0.00160 0.00279 2.12101 D17 -2.09261 -0.00089 -0.01077 -0.00596 -0.01644 -2.10905 D18 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00004 D19 -1.65568 0.00320 0.00682 0.02873 0.03571 -1.61997 D20 0.44786 0.00193 0.00167 0.02748 0.02858 0.47643 D21 2.55978 0.00267 0.00505 0.03358 0.03866 2.59844 D22 -3.12749 0.00230 -0.03044 0.03228 0.00095 -3.12654 D23 1.14181 -0.00514 -0.01117 -0.02198 -0.03406 1.10775 D24 -0.88842 -0.00738 -0.00233 -0.01716 -0.02027 -0.90868 D25 -1.02884 0.00346 -0.01800 0.02456 0.00768 -1.02116 D26 -3.04272 -0.00398 0.00127 -0.02970 -0.02733 -3.07005 D27 1.21024 -0.00622 0.01011 -0.02489 -0.01354 1.19670 D28 1.11107 0.00138 -0.01502 0.01949 0.00454 1.11561 D29 -0.90281 -0.00605 0.00425 -0.03478 -0.03047 -0.93328 D30 -2.93304 -0.00829 0.01309 -0.02996 -0.01668 -2.94972 D31 -0.96328 -0.00021 -0.02755 0.01872 -0.00889 -0.97216 D32 2.44459 -0.00580 -0.04892 -0.02718 -0.07575 2.36884 D33 0.96871 0.00727 -0.01057 0.04058 0.02949 0.99820 D34 -1.90662 0.00168 -0.03194 -0.00533 -0.03737 -1.94398 D35 3.09107 0.00284 0.02818 0.01846 0.04654 3.13761 D36 0.21575 -0.00276 0.00681 -0.02744 -0.02032 0.19543 D37 1.15398 -0.00526 -0.01659 -0.01824 -0.03583 1.11815 D38 -1.00045 -0.00330 -0.01704 -0.00836 -0.02574 -1.02619 D39 -3.02735 -0.00400 -0.02080 -0.01017 -0.03141 -3.05875 D40 -3.09905 -0.00076 0.03709 -0.01122 0.02415 -3.07490 D41 1.02970 0.00120 0.03664 -0.00134 0.03424 1.06394 D42 -0.99719 0.00049 0.03287 -0.00315 0.02857 -0.96862 D43 -0.90505 0.00007 -0.02655 0.01462 -0.01217 -0.91722 D44 -3.05948 0.00203 -0.02699 0.02450 -0.00208 -3.06157 D45 1.19681 0.00132 -0.03076 0.02268 -0.00775 1.18906 D46 -1.14179 0.00514 0.01118 0.02199 0.03407 -1.10772 D47 3.12752 -0.00230 0.03044 -0.03228 -0.00095 3.12658 D48 0.88848 0.00738 0.00234 0.01715 0.02026 0.90874 D49 3.04273 0.00397 -0.00127 0.02970 0.02733 3.07006 D50 1.02886 -0.00346 0.01799 -0.02456 -0.00769 1.02117 D51 -1.21019 0.00622 -0.01011 0.02486 0.01351 -1.19667 D52 0.90280 0.00605 -0.00424 0.03479 0.03049 0.93329 D53 -1.11107 -0.00138 0.01501 -0.01948 -0.00453 -1.11560 D54 2.93308 0.00830 -0.01309 0.02994 0.01667 2.94975 D55 -2.44457 0.00580 0.04892 0.02717 0.07574 -2.36883 D56 0.96329 0.00021 0.02755 -0.01872 0.00889 0.97217 D57 1.90663 -0.00168 0.03194 0.00533 0.03736 1.94399 D58 -0.96870 -0.00727 0.01057 -0.04057 -0.02949 -0.99819 D59 -0.21582 0.00276 -0.00681 0.02747 0.02035 -0.19547 D60 -3.09114 -0.00284 -0.02818 -0.01843 -0.04651 -3.13765 D61 -0.44793 -0.00193 -0.00167 -0.02747 -0.02855 -0.47649 D62 1.65563 -0.00320 -0.00682 -0.02872 -0.03570 1.61993 D63 -2.55984 -0.00267 -0.00505 -0.03357 -0.03865 -2.59849 D64 -0.48138 -0.00240 -0.00106 -0.03036 -0.03083 -0.51221 D65 1.15060 -0.00095 -0.02157 -0.01283 -0.03391 1.11669 D66 0.48141 0.00240 0.00106 0.03035 0.03082 0.51222 D67 -1.15052 0.00095 0.02156 0.01284 0.03391 -1.11662 D68 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 D69 2.02497 0.00556 0.01706 0.01703 0.03393 2.05890 D70 -2.18183 0.00628 0.00072 0.02765 0.02867 -2.15315 D71 -2.02502 -0.00556 -0.01706 -0.01702 -0.03393 -2.05895 D72 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D73 2.07634 0.00072 -0.01633 0.01063 -0.00524 2.07110 D74 2.18177 -0.00628 -0.00073 -0.02764 -0.02867 2.15309 D75 -2.07644 -0.00072 0.01633 -0.01060 0.00527 -2.07117 D76 -0.00006 0.00000 0.00000 0.00002 0.00001 -0.00004 D77 1.90622 0.00049 -0.00112 0.00283 0.00151 1.90772 D78 -2.17855 -0.00683 0.03943 -0.04629 -0.00659 -2.18514 D79 -0.17326 0.00081 -0.00148 0.01127 0.00979 -0.16346 D80 -1.90621 -0.00048 0.00113 -0.00281 -0.00148 -1.90769 D81 0.17336 -0.00081 0.00148 -0.01130 -0.00982 0.16354 D82 2.17862 0.00683 -0.03942 0.04628 0.00658 2.18520 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.85718 0.00717 0.01604 0.05286 0.06955 2.92673 D85 -2.85719 -0.00717 -0.01603 -0.05285 -0.06954 -2.92673 D86 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D87 0.29012 -0.00195 0.00422 -0.01945 -0.01522 0.27490 D88 2.45663 -0.01051 0.00127 -0.06475 -0.06294 2.39368 D89 -1.93130 0.00405 -0.02652 0.01162 -0.01459 -1.94588 D90 -0.29016 0.00196 -0.00422 0.01946 0.01523 -0.27493 D91 -2.45667 0.01052 -0.00128 0.06476 0.06295 -2.39372 D92 1.93125 -0.00405 0.02651 -0.01161 0.01459 1.94584 D93 0.53610 -0.00303 0.01348 -0.00872 0.00495 0.54105 D94 1.63405 -0.00243 0.01394 -0.01450 -0.00027 1.63378 D95 -1.63406 0.00243 -0.01394 0.01449 0.00026 -1.63381 D96 -0.53612 0.00303 -0.01349 0.00871 -0.00497 -0.54108 D97 2.59261 -0.00030 -0.00023 0.00288 0.00261 2.59522 D98 -2.59263 0.00030 0.00023 -0.00289 -0.00262 -2.59525 Item Value Threshold Converged? Maximum Force 0.029229 0.000450 NO RMS Force 0.007146 0.000300 NO Maximum Displacement 0.144064 0.001800 NO RMS Displacement 0.032282 0.001200 NO Predicted change in Energy=-1.661891D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645288 -0.789973 1.416080 2 6 0 0.833405 -1.319391 -0.056120 3 6 0 0.833359 1.319422 -0.055967 4 6 0 0.645294 0.789823 1.416179 5 1 0 -0.283982 -1.228198 1.760767 6 1 0 1.443837 -1.149124 2.058219 7 1 0 -0.283955 1.228020 1.760971 8 1 0 1.443871 1.148890 2.058329 9 6 0 -0.461018 -0.811857 -0.797672 10 1 0 -0.427206 -1.152745 -1.849820 11 6 0 -0.461025 0.811915 -0.797582 12 1 0 -0.427189 1.152917 -1.849699 13 1 0 0.906783 2.410597 -0.098012 14 1 0 0.906819 -2.410562 -0.098312 15 6 0 2.058183 0.673256 -0.682685 16 1 0 2.744655 1.301192 -1.246681 17 6 0 2.058194 -0.673138 -0.682757 18 1 0 2.744681 -1.300996 -1.246824 19 8 0 -1.669148 -1.129136 -0.186694 20 8 0 -1.669198 1.129107 -0.186617 21 6 0 -2.273673 -0.000044 0.355348 22 1 0 -3.365531 -0.000057 0.139431 23 1 0 -2.298154 -0.000097 1.490353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575769 0.000000 3 C 2.579116 2.638813 0.000000 4 C 1.579795 2.579115 1.575773 0.000000 5 H 1.083695 2.134936 3.322551 2.248266 0.000000 6 H 1.085823 2.207271 3.306990 2.193034 1.755018 7 H 2.248274 3.322592 2.134949 1.083698 2.456218 8 H 2.193036 3.306959 2.207273 1.085823 2.953737 9 C 2.474892 1.575761 2.601516 2.947955 2.598133 10 H 3.456581 2.198697 3.304322 3.948491 3.614215 11 C 2.947927 2.601496 1.575750 2.474908 3.276974 12 H 3.948461 3.304290 2.198677 3.456591 4.327319 13 H 3.550282 3.730945 1.094451 2.233397 4.256032 14 H 2.233404 1.094451 3.730947 3.550288 2.504430 15 C 2.922691 2.421427 1.520033 2.532800 3.882232 16 H 3.983793 3.455107 2.251929 3.429233 4.961371 17 C 2.532799 1.520008 2.421442 2.922683 3.429970 18 H 3.429235 2.251908 3.455124 3.983784 4.268923 19 O 2.835583 2.513169 3.503579 3.407088 2.391883 20 O 3.407103 3.503597 2.513181 2.835655 3.356787 21 C 3.204602 3.400576 3.400562 3.204625 2.728083 22 H 4.282578 4.405672 4.405665 4.282606 3.692290 23 H 3.048487 3.733468 3.733445 3.048501 2.374499 6 7 8 9 10 6 H 0.000000 7 H 2.953715 0.000000 8 H 2.298014 1.755012 0.000000 9 C 3.449396 3.277057 3.953463 0.000000 10 H 4.332849 4.327399 4.906331 1.106510 0.000000 11 C 3.953450 2.598209 3.449407 1.623771 2.228955 12 H 4.906318 3.614291 4.332847 2.228956 2.305663 13 H 4.196352 2.504429 2.555421 3.569960 4.188767 14 H 2.555433 4.256073 4.196335 2.217192 2.535647 15 C 3.348289 3.429990 2.848994 2.926629 3.297521 16 H 4.314920 4.268934 3.555042 3.865608 4.055402 17 C 2.849026 3.882251 3.348243 2.525644 2.787341 18 H 3.555076 4.961390 4.314868 3.273760 3.232096 19 O 3.838060 3.356835 4.463229 1.390517 2.075805 20 O 4.463251 2.392024 3.838147 2.366522 3.084744 21 C 4.247356 2.728167 4.247391 2.296566 3.098537 22 H 5.303972 3.692381 5.304017 3.158065 3.730894 23 H 3.955405 2.374554 3.955442 3.044517 3.998226 11 12 13 14 15 11 C 0.000000 12 H 1.106516 0.000000 13 H 2.217224 2.535675 0.000000 14 H 3.569921 4.188713 4.821159 0.000000 15 C 2.525637 2.787306 2.164698 3.343211 0.000000 16 H 3.273754 3.232059 2.434747 4.298082 1.087951 17 C 2.926608 3.297478 3.343216 2.164690 1.346394 18 H 3.865587 4.055355 4.298088 2.434739 2.164995 19 O 2.366521 3.084771 4.378698 2.878449 4.169846 20 O 1.390529 2.075812 2.878497 4.378689 3.787777 21 C 2.296567 3.098558 4.016470 4.016458 4.505089 22 H 3.158076 3.730931 4.911242 4.911215 5.526835 23 H 3.044512 3.998238 4.313465 4.313473 4.914588 16 17 18 19 20 16 H 0.000000 17 C 2.164998 0.000000 18 H 2.602187 1.087953 0.000000 19 O 5.148953 3.787755 4.542609 0.000000 20 O 4.542625 4.169855 5.148958 2.258243 0.000000 21 C 5.426171 4.505085 5.426169 1.390723 1.390719 22 H 6.399135 5.526828 6.399128 2.063709 2.063702 23 H 5.883420 4.914587 5.883423 2.117278 2.117290 21 22 23 21 C 0.000000 22 H 1.113002 0.000000 23 H 1.135269 1.721710 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.571445 0.789906 1.442388 2 6 0 -0.839660 1.319402 -0.017318 3 6 0 -0.839648 -1.319411 -0.017300 4 6 0 -0.571471 -0.789890 1.442408 5 1 0 0.375267 1.228101 1.735841 6 1 0 -1.333734 1.149035 2.127190 7 1 0 0.375212 -1.228117 1.735923 8 1 0 -1.333798 -1.148979 2.127187 9 6 0 0.412332 0.811888 -0.828469 10 1 0 0.321125 1.152830 -1.877184 11 6 0 0.412319 -0.811884 -0.828461 12 1 0 0.321078 -1.152832 -1.877178 13 1 0 -0.915276 -2.410583 -0.055328 14 1 0 -0.915251 2.410575 -0.055383 15 6 0 -2.096856 -0.673197 -0.576171 16 1 0 -2.813109 -1.301095 -1.101873 17 6 0 -2.096849 0.673196 -0.576175 18 1 0 -2.813102 1.301092 -1.101884 19 8 0 1.652026 1.129120 -0.284355 20 8 0 1.652044 -1.129123 -0.284393 21 6 0 2.285229 -0.000007 0.223813 22 1 0 3.363668 0.000001 -0.051401 23 1 0 2.371649 -0.000012 1.355788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0071032 1.1830494 1.0732908 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.7895955388 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.12D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.002225 -0.000001 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585281728 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0095 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 0.006427662 0.006846932 -0.012183389 2 6 -0.005348811 0.011835203 0.011998427 3 6 -0.005332558 -0.011846871 0.011998777 4 6 0.006424242 -0.006843902 -0.012186344 5 1 -0.004843769 0.002000270 0.006828156 6 1 0.003571504 -0.002964751 0.001714099 7 1 -0.004843528 -0.002002758 0.006826277 8 1 0.003572040 0.002964293 0.001713727 9 6 0.030414099 0.029909662 -0.017546713 10 1 -0.006341751 -0.002897470 0.007835218 11 6 0.030404272 -0.029898167 -0.017555217 12 1 -0.006343452 0.002895253 0.007838543 13 1 -0.003004758 -0.000398170 0.002841848 14 1 -0.003000699 0.000397776 0.002845085 15 6 -0.014344734 -0.004132701 -0.008188313 16 1 0.005043201 -0.003442626 0.004480488 17 6 -0.014335824 0.004137483 -0.008192755 18 1 0.005042782 0.003442640 0.004481265 19 8 -0.007512437 -0.020272639 0.002701369 20 8 -0.007505555 0.020270742 0.002702363 21 6 -0.032628750 -0.000002422 0.023849419 22 1 0.008046363 0.000000357 -0.010524944 23 1 0.016440462 0.000001867 -0.014277384 ------------------------------------------------------------------- Cartesian Forces: Max 0.032628750 RMS 0.011875604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016102080 RMS 0.004092802 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.02D-02 DEPred=-1.66D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 2.4000D+00 1.2734D+00 Trust test= 1.22D+00 RLast= 4.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01012 0.01391 0.01746 0.02061 0.02123 Eigenvalues --- 0.02129 0.02332 0.02653 0.02673 0.03244 Eigenvalues --- 0.03573 0.03681 0.03954 0.04077 0.04397 Eigenvalues --- 0.05079 0.05167 0.05262 0.05416 0.05534 Eigenvalues --- 0.06024 0.06025 0.06370 0.06752 0.06755 Eigenvalues --- 0.07016 0.07246 0.07466 0.07808 0.07992 Eigenvalues --- 0.08264 0.09019 0.10173 0.11415 0.11810 Eigenvalues --- 0.13541 0.14044 0.15462 0.15906 0.18779 Eigenvalues --- 0.21537 0.24714 0.25449 0.27046 0.29862 Eigenvalues --- 0.30888 0.32441 0.32586 0.33064 0.33093 Eigenvalues --- 0.33813 0.34404 0.34861 0.34902 0.35356 Eigenvalues --- 0.35380 0.36801 0.36841 0.38809 0.39429 Eigenvalues --- 0.40492 0.42528 0.47747 RFO step: Lambda=-1.12550417D-02 EMin= 1.01171693D-02 Quartic linear search produced a step of 0.49591. Iteration 1 RMS(Cart)= 0.02936953 RMS(Int)= 0.00104018 Iteration 2 RMS(Cart)= 0.00094186 RMS(Int)= 0.00059815 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00059815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97777 -0.00923 0.00543 -0.03133 -0.02617 2.95160 R2 2.98538 -0.00953 -0.01247 -0.03000 -0.04372 2.94166 R3 2.04789 0.00488 0.01547 0.00838 0.02389 2.07177 R4 2.05191 0.00462 0.01149 0.00661 0.01810 2.07001 R5 2.97776 -0.00787 -0.08514 0.07875 -0.00616 2.97159 R6 2.06821 -0.00071 0.00274 -0.00237 0.00037 2.06858 R7 2.87240 -0.00851 0.00930 -0.02717 -0.01782 2.85458 R8 2.97778 -0.00923 0.00543 -0.03134 -0.02617 2.95160 R9 2.97774 -0.00787 -0.08509 0.07868 -0.00618 2.97155 R10 2.06821 -0.00071 0.00274 -0.00238 0.00036 2.06857 R11 2.87245 -0.00852 0.00930 -0.02719 -0.01784 2.85461 R12 2.04789 0.00488 0.01547 0.00838 0.02388 2.07177 R13 2.05191 0.00462 0.01149 0.00661 0.01810 2.07001 R14 4.48715 -0.00137 0.00492 0.00305 0.00818 4.49534 R15 4.48726 -0.00137 0.00492 0.00302 0.00815 4.49541 R16 2.09100 -0.00675 -0.00122 -0.01684 -0.01806 2.07294 R17 3.06848 -0.01383 0.04156 -0.06597 -0.02423 3.04426 R18 2.62770 0.01610 0.01852 0.02656 0.04478 2.67247 R19 2.09101 -0.00676 -0.00122 -0.01685 -0.01807 2.07294 R20 2.62772 0.01610 0.01852 0.02654 0.04476 2.67247 R21 2.05593 -0.00113 -0.00296 -0.00119 -0.00415 2.05178 R22 2.54432 -0.01358 0.00489 -0.00259 0.00242 2.54673 R23 2.05593 -0.00113 -0.00296 -0.00119 -0.00415 2.05178 R24 2.62809 0.00873 0.02566 0.02257 0.04871 2.67680 R25 2.62808 0.00873 0.02566 0.02257 0.04872 2.67679 R26 2.10327 -0.00585 0.00197 -0.01760 -0.01563 2.08764 R27 2.14535 -0.00792 0.01146 -0.02851 -0.01718 2.12816 A1 1.91350 -0.00082 0.00209 0.00232 0.00374 1.91723 A2 1.83762 -0.00027 -0.00815 0.00897 0.00146 1.83908 A3 1.93220 0.00039 -0.00038 -0.00846 -0.00883 1.92338 A4 1.98708 -0.00039 -0.00103 -0.01487 -0.01665 1.97043 A5 1.90787 0.00099 0.00086 0.01270 0.01436 1.92223 A6 1.88471 0.00009 0.00641 -0.00137 0.00501 1.88971 A7 1.80636 0.00558 0.02841 0.02301 0.05120 1.85756 A8 1.95950 -0.00275 -0.01742 -0.01420 -0.03296 1.92655 A9 1.91613 0.00056 -0.00694 0.01167 0.00648 1.92261 A10 1.93701 -0.00063 0.01759 -0.01603 0.00291 1.93992 A11 1.90812 -0.00460 -0.02056 -0.02824 -0.04947 1.85865 A12 1.93258 0.00187 0.00026 0.02262 0.02246 1.95504 A13 1.80638 0.00558 0.02841 0.02301 0.05120 1.85758 A14 1.95949 -0.00275 -0.01741 -0.01420 -0.03294 1.92655 A15 1.91611 0.00056 -0.00694 0.01167 0.00649 1.92260 A16 1.93707 -0.00063 0.01758 -0.01606 0.00286 1.93993 A17 1.90810 -0.00459 -0.02057 -0.02821 -0.04946 1.85864 A18 1.93257 0.00187 0.00026 0.02263 0.02246 1.95503 A19 1.91350 -0.00082 0.00209 0.00233 0.00374 1.91723 A20 1.98709 -0.00039 -0.00103 -0.01487 -0.01664 1.97044 A21 1.90787 0.00099 0.00087 0.01269 0.01436 1.92223 A22 1.83763 -0.00027 -0.00815 0.00897 0.00146 1.83909 A23 1.93220 0.00039 -0.00037 -0.00847 -0.00883 1.92337 A24 1.88469 0.00009 0.00641 -0.00137 0.00501 1.88970 A25 2.07374 0.00019 -0.00436 0.00456 -0.00028 2.07346 A26 2.07369 0.00019 -0.00436 0.00457 -0.00027 2.07342 A27 1.89985 0.00252 0.00877 0.00370 0.01168 1.91153 A28 1.89871 -0.00026 0.00271 -0.00403 -0.00218 1.89653 A29 2.01911 -0.00452 -0.01301 -0.01535 -0.02802 1.99108 A30 1.88402 0.00247 0.00942 0.02947 0.03895 1.92297 A31 1.95418 -0.00363 -0.00569 -0.02701 -0.03317 1.92101 A32 1.80097 0.00399 -0.00060 0.01807 0.01739 1.81836 A33 1.89874 -0.00026 0.00269 -0.00404 -0.00220 1.89653 A34 1.89983 0.00252 0.00878 0.00368 0.01169 1.91152 A35 2.01912 -0.00452 -0.01301 -0.01535 -0.02803 1.99110 A36 1.88402 0.00248 0.00943 0.02947 0.03896 1.92297 A37 1.80096 0.00399 -0.00059 0.01807 0.01740 1.81836 A38 1.95416 -0.00363 -0.00569 -0.02701 -0.03317 1.92100 A39 2.06783 0.00467 0.00149 0.02999 0.03005 2.09788 A40 2.00990 0.00009 -0.00192 -0.00237 -0.00537 2.00453 A41 2.18602 -0.00397 0.00783 -0.01849 -0.01235 2.17367 A42 2.00991 0.00009 -0.00193 -0.00238 -0.00538 2.00453 A43 2.06783 0.00467 0.00150 0.03000 0.03006 2.09789 A44 2.18601 -0.00396 0.00783 -0.01849 -0.01234 2.17367 A45 1.94301 -0.00378 0.00007 -0.01843 -0.01829 1.92472 A46 1.94300 -0.00378 0.00007 -0.01843 -0.01828 1.92472 A47 1.89479 -0.00015 0.00354 0.00128 0.00478 1.89956 A48 1.92923 -0.00263 -0.01372 -0.00994 -0.02392 1.90531 A49 1.98122 -0.00250 -0.00153 -0.02305 -0.02518 1.95605 A50 1.92922 -0.00263 -0.01373 -0.00994 -0.02392 1.90530 A51 1.98125 -0.00250 -0.00152 -0.02306 -0.02518 1.95607 A52 1.74446 0.01083 0.02691 0.06805 0.09548 1.83994 A53 1.08716 -0.00147 -0.00231 -0.02137 -0.02490 1.06225 A54 1.66653 0.00443 -0.00225 0.06177 0.05966 1.72619 A55 1.66657 0.00443 -0.00224 0.06176 0.05965 1.72622 D1 -1.11822 0.00221 0.01777 0.00822 0.02671 -1.09151 D2 3.07491 0.00096 -0.01199 0.02062 0.00980 3.08471 D3 0.91718 0.00008 0.00604 -0.00710 -0.00054 0.91664 D4 1.02611 0.00112 0.01277 -0.00292 0.00971 1.03582 D5 -1.06395 -0.00013 -0.01699 0.00948 -0.00720 -1.07115 D6 3.06151 -0.00102 0.00104 -0.01823 -0.01754 3.04397 D7 3.05868 0.00127 0.01558 -0.00370 0.01206 3.07074 D8 0.96863 0.00002 -0.01418 0.00870 -0.00486 0.96377 D9 -1.18911 -0.00087 0.00385 -0.01902 -0.01519 -1.20429 D10 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D11 2.05316 -0.00116 -0.00954 0.00350 -0.00613 2.04703 D12 -2.12093 -0.00059 -0.00139 0.00094 -0.00065 -2.12158 D13 -2.05307 0.00116 0.00953 -0.00351 0.00611 -2.04696 D14 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00005 D15 2.10915 0.00057 0.00814 -0.00256 0.00547 2.11462 D16 2.12101 0.00059 0.00139 -0.00095 0.00064 2.12165 D17 -2.10905 -0.00057 -0.00815 0.00256 -0.00548 -2.11453 D18 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D19 -1.61997 0.00355 0.01771 0.04582 0.06367 -1.55630 D20 0.47643 0.00213 0.01417 0.04618 0.05979 0.53622 D21 2.59844 0.00320 0.01917 0.05165 0.07071 2.66915 D22 -3.12654 0.00249 0.00047 0.02264 0.02256 -3.10398 D23 1.10775 -0.00174 -0.01689 -0.01241 -0.02994 1.07781 D24 -0.90868 -0.00387 -0.01005 -0.02314 -0.03351 -0.94219 D25 -1.02116 0.00220 0.00381 0.01123 0.01553 -1.00562 D26 -3.07005 -0.00203 -0.01355 -0.02382 -0.03697 -3.10702 D27 1.19670 -0.00416 -0.00671 -0.03455 -0.04054 1.15616 D28 1.11561 0.00102 0.00225 0.01000 0.01255 1.12816 D29 -0.93328 -0.00320 -0.01511 -0.02505 -0.03995 -0.97323 D30 -2.94972 -0.00533 -0.00827 -0.03579 -0.04352 -2.99324 D31 -0.97216 -0.00058 -0.00441 0.01081 0.00620 -0.96596 D32 2.36884 -0.00408 -0.03756 -0.03299 -0.07112 2.29771 D33 0.99820 0.00388 0.01463 0.02917 0.04330 1.04150 D34 -1.94398 0.00038 -0.01853 -0.01464 -0.03403 -1.97801 D35 3.13761 0.00123 0.02308 0.00492 0.02809 -3.11748 D36 0.19543 -0.00227 -0.01008 -0.03888 -0.04924 0.14619 D37 1.11815 -0.00221 -0.01777 -0.00818 -0.02667 1.09147 D38 -1.02619 -0.00112 -0.01276 0.00295 -0.00968 -1.03587 D39 -3.05875 -0.00127 -0.01557 0.00374 -0.01203 -3.07078 D40 -3.07490 -0.00097 0.01198 -0.02061 -0.00981 -3.08471 D41 1.06394 0.00013 0.01698 -0.00949 0.00719 1.07113 D42 -0.96862 -0.00002 0.01417 -0.00870 0.00484 -0.96378 D43 -0.91722 -0.00008 -0.00603 0.00711 0.00055 -0.91667 D44 -3.06157 0.00101 -0.00103 0.01823 0.01754 -3.04402 D45 1.18906 0.00086 -0.00384 0.01902 0.01520 1.20426 D46 -1.10772 0.00174 0.01690 0.01238 0.02992 -1.07780 D47 3.12658 -0.00249 -0.00047 -0.02266 -0.02258 3.10399 D48 0.90874 0.00387 0.01005 0.02312 0.03348 0.94222 D49 3.07006 0.00203 0.01355 0.02381 0.03696 3.10701 D50 1.02117 -0.00220 -0.00381 -0.01124 -0.01555 1.00562 D51 -1.19667 0.00416 0.00670 0.03454 0.04052 -1.15615 D52 0.93329 0.00320 0.01512 0.02505 0.03995 0.97324 D53 -1.11560 -0.00102 -0.00225 -0.01000 -0.01255 -1.12816 D54 2.94975 0.00533 0.00827 0.03578 0.04351 2.99326 D55 -2.36883 0.00408 0.03756 0.03299 0.07112 -2.29771 D56 0.97217 0.00058 0.00441 -0.01083 -0.00622 0.96596 D57 1.94399 -0.00038 0.01853 0.01462 0.03401 1.97800 D58 -0.99819 -0.00388 -0.01463 -0.02920 -0.04332 -1.04152 D59 -0.19547 0.00227 0.01009 0.03889 0.04926 -0.14620 D60 -3.13765 -0.00123 -0.02306 -0.00493 -0.02807 3.11746 D61 -0.47649 -0.00213 -0.01416 -0.04618 -0.05979 -0.53627 D62 1.61993 -0.00355 -0.01770 -0.04581 -0.06366 1.55627 D63 -2.59849 -0.00320 -0.01917 -0.05166 -0.07071 -2.66920 D64 -0.51221 -0.00217 -0.01529 -0.05038 -0.06519 -0.57740 D65 1.11669 0.00045 -0.01682 -0.01406 -0.03111 1.08558 D66 0.51222 0.00217 0.01528 0.05038 0.06519 0.57741 D67 -1.11662 -0.00045 0.01681 0.01404 0.03109 -1.08553 D68 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 D69 2.05890 0.00424 0.01683 0.01861 0.03538 2.09428 D70 -2.15315 0.00318 0.01422 0.00987 0.02422 -2.12893 D71 -2.05895 -0.00423 -0.01683 -0.01859 -0.03536 -2.09431 D72 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D73 2.07110 -0.00106 -0.00260 -0.00874 -0.01115 2.05995 D74 2.15309 -0.00318 -0.01422 -0.00984 -0.02420 2.12890 D75 -2.07117 0.00106 0.00261 0.00875 0.01117 -2.06000 D76 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00003 D77 1.90772 0.00055 0.00075 0.00053 0.00033 1.90805 D78 -2.18514 -0.00292 -0.00327 -0.03093 -0.03332 -2.21846 D79 -0.16346 0.00056 0.00486 0.00140 0.00634 -0.15713 D80 -1.90769 -0.00055 -0.00073 -0.00054 -0.00033 -1.90802 D81 0.16354 -0.00056 -0.00487 -0.00142 -0.00637 0.15717 D82 2.18520 0.00292 0.00327 0.03092 0.03330 2.21850 D83 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D84 2.92673 0.00494 0.03449 0.05371 0.08674 3.01347 D85 -2.92673 -0.00494 -0.03449 -0.05372 -0.08674 -3.01347 D86 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D87 0.27490 -0.00125 -0.00755 -0.00335 -0.01109 0.26381 D88 2.39368 -0.00623 -0.03121 -0.02100 -0.05179 2.34190 D89 -1.94588 0.00407 -0.00723 0.04352 0.03626 -1.90963 D90 -0.27493 0.00126 0.00755 0.00336 0.01110 -0.26383 D91 -2.39372 0.00623 0.03122 0.02101 0.05180 -2.34192 D92 1.94584 -0.00407 0.00724 -0.04350 -0.03624 1.90960 D93 0.54105 -0.00170 0.00246 -0.01108 -0.00850 0.53255 D94 1.63378 -0.00266 -0.00013 -0.02537 -0.02461 1.60917 D95 -1.63381 0.00266 0.00013 0.02539 0.02462 -1.60919 D96 -0.54108 0.00170 -0.00246 0.01110 0.00852 -0.53257 D97 2.59522 0.00048 0.00129 0.00715 0.00806 2.60327 D98 -2.59525 -0.00048 -0.00130 -0.00713 -0.00805 -2.60329 Item Value Threshold Converged? Maximum Force 0.016102 0.000450 NO RMS Force 0.004093 0.000300 NO Maximum Displacement 0.153723 0.001800 NO RMS Displacement 0.029365 0.001200 NO Predicted change in Energy=-9.488141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676958 -0.778411 1.426245 2 6 0 0.817950 -1.308675 -0.036130 3 6 0 0.817901 1.308686 -0.035983 4 6 0 0.676953 0.778251 1.426335 5 1 0 -0.260915 -1.204999 1.800897 6 1 0 1.497592 -1.155529 2.046123 7 1 0 -0.260901 1.204802 1.801080 8 1 0 1.497608 1.155304 2.046226 9 6 0 -0.451397 -0.805438 -0.816042 10 1 0 -0.423114 -1.183758 -1.845302 11 6 0 -0.451411 0.805513 -0.815950 12 1 0 -0.423116 1.183955 -1.845166 13 1 0 0.876995 2.401721 -0.041030 14 1 0 0.877056 -2.401711 -0.041304 15 6 0 2.013151 0.673890 -0.707027 16 1 0 2.730668 1.289566 -1.240862 17 6 0 2.013173 -0.673782 -0.707096 18 1 0 2.730711 -1.289376 -1.240998 19 8 0 -1.678920 -1.152030 -0.205259 20 8 0 -1.678957 1.152015 -0.205161 21 6 0 -2.300339 -0.000039 0.336249 22 1 0 -3.369477 -0.000039 0.058084 23 1 0 -2.283883 -0.000097 1.462304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561922 0.000000 3 C 2.552243 2.617361 0.000000 4 C 1.556662 2.552244 1.561922 0.000000 5 H 1.096334 2.132925 3.294933 2.225573 0.000000 6 H 1.095402 2.195710 3.296892 2.190226 1.776212 7 H 2.225582 3.294970 2.132933 1.096335 2.409800 8 H 2.190227 3.296867 2.195705 1.095403 2.953577 9 C 2.510332 1.572499 2.586335 2.968080 2.654110 10 H 3.475268 2.197488 3.320547 3.970295 3.649867 11 C 2.968075 2.586347 1.572477 2.510337 3.305501 12 H 3.970286 3.320552 2.197458 3.475265 4.362016 13 H 3.508012 3.710869 1.094643 2.197460 4.206657 14 H 2.197463 1.094645 3.710872 3.508014 2.474026 15 C 2.906104 2.410223 1.510592 2.519435 3.871858 16 H 3.950659 3.443940 2.260703 3.404868 4.942137 17 C 2.519437 1.510577 2.410239 2.906100 3.426908 18 H 3.404875 2.260693 3.443956 3.950655 4.267326 19 O 2.889907 2.507490 3.509685 3.455173 2.457277 20 O 3.455195 3.509718 2.507482 2.889947 3.404501 21 C 3.264698 3.402194 3.402166 3.264704 2.785027 22 H 4.341816 4.388160 4.388136 4.341825 3.761978 23 H 3.061642 3.684976 3.684947 3.061645 2.378830 6 7 8 9 10 6 H 0.000000 7 H 2.953558 0.000000 8 H 2.310832 1.776205 0.000000 9 C 3.480389 3.305552 3.979410 0.000000 10 H 4.339712 4.362067 4.929947 1.096952 0.000000 11 C 3.979417 2.654161 3.480385 1.610951 2.239992 12 H 4.929952 3.649912 4.339692 2.239996 2.367713 13 H 4.170776 2.474024 2.509054 3.556843 4.219163 14 H 2.509060 4.206692 4.170757 2.216550 2.535402 15 C 3.345506 3.426920 2.842172 2.876507 3.268320 16 H 4.278227 4.267327 3.513318 3.833412 4.053273 17 C 2.842203 3.871878 3.345466 2.470487 2.736984 18 H 3.513355 4.942156 4.278182 3.246628 3.212935 19 O 3.893451 3.404531 4.525848 1.414212 2.065864 20 O 4.525871 2.457371 3.893497 2.389917 3.118179 21 C 4.322396 2.785081 4.322411 2.322720 3.111965 22 H 5.382919 3.762036 5.382940 3.150866 3.702043 23 H 3.996926 2.378866 3.996948 3.032728 3.975396 11 12 13 14 15 11 C 0.000000 12 H 1.096952 0.000000 13 H 2.216538 2.535379 0.000000 14 H 3.556851 4.219167 4.803431 0.000000 15 C 2.470477 2.736955 2.172510 3.345627 0.000000 16 H 3.246611 3.212894 2.472364 4.301202 1.085756 17 C 2.876515 3.268317 3.345633 2.172505 1.347673 18 H 3.833423 4.053272 4.301207 2.472365 2.157414 19 O 2.389915 3.118199 4.380504 2.849842 4.149354 20 O 1.414212 2.065859 2.849841 4.380528 3.756612 21 C 2.322716 3.111973 4.000780 4.000802 4.488741 22 H 3.150866 3.702060 4.879631 4.879646 5.478344 23 H 3.032722 3.975398 4.244985 4.245012 4.860531 16 17 18 19 20 16 H 0.000000 17 C 2.157415 0.000000 18 H 2.578942 1.085757 0.000000 19 O 5.145709 3.756609 4.531718 0.000000 20 O 4.531709 4.149374 5.145729 2.304045 0.000000 21 C 5.427834 4.488751 5.427850 1.416501 1.416498 22 H 6.368839 5.478353 6.368854 2.062623 2.062616 23 H 5.840895 4.860539 5.840911 2.115112 2.115121 21 22 23 21 C 0.000000 22 H 1.104731 0.000000 23 H 1.126176 1.774922 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.633356 0.778354 1.449532 2 6 0 -0.828467 1.308677 -0.006589 3 6 0 -0.828429 -1.308684 -0.006548 4 6 0 -0.633358 -0.778308 1.449560 5 1 0 0.317766 1.204922 1.789171 6 1 0 -1.430440 1.155451 2.099424 7 1 0 0.317743 -1.204879 1.789258 8 1 0 -1.430468 -1.155381 2.099436 9 6 0 0.411088 0.805465 -0.833047 10 1 0 0.344666 1.183826 -1.860536 11 6 0 0.411095 -0.805486 -0.833020 12 1 0 0.344658 -1.183887 -1.860494 13 1 0 -0.887677 -2.401718 -0.009444 14 1 0 -0.887717 2.401713 -0.009524 15 6 0 -2.047733 -0.673855 -0.632790 16 1 0 -2.784553 -1.289506 -1.139680 17 6 0 -2.047749 0.673817 -0.632805 18 1 0 -2.784584 1.289436 -1.139712 19 8 0 1.660415 1.152026 -0.268183 20 8 0 1.660441 -1.152019 -0.268177 21 6 0 2.301476 0.000010 0.249868 22 1 0 3.359566 0.000016 -0.067745 23 1 0 2.326781 0.000023 1.375759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9860023 1.1818138 1.0772614 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.6651282607 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.57D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000006 0.009189 -0.000004 Ang= 1.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.596162094 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0097 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 -0.000397487 -0.001546740 -0.004545908 2 6 -0.004768307 0.005937384 0.002700303 3 6 -0.004755285 -0.005940811 0.002700809 4 6 -0.000396842 0.001548741 -0.004545704 5 1 0.002693544 0.003210545 0.004365741 6 1 -0.001638866 -0.001170045 -0.001425272 7 1 0.002692586 -0.003212355 0.004364248 8 1 -0.001638840 0.001169709 -0.001425584 9 6 0.013207416 0.020748133 0.000757550 10 1 -0.003275973 -0.001624592 0.002472602 11 6 0.013203777 -0.020748110 0.000751118 12 1 -0.003276869 0.001623090 0.002472303 13 1 -0.002178931 -0.000668386 -0.000662118 14 1 -0.002178414 0.000669623 -0.000661660 15 6 -0.004172216 -0.008090834 -0.003713401 16 1 0.003396819 -0.001519398 0.002182312 17 6 -0.004168795 0.008095097 -0.003715454 18 1 0.003396525 0.001519342 0.002182741 19 8 -0.003676694 0.000782072 0.002288481 20 8 -0.003675727 -0.000782605 0.002290345 21 6 -0.010747804 -0.000001278 0.007124876 22 1 0.004270115 -0.000000130 -0.002940665 23 1 0.008086269 0.000001550 -0.013017662 ------------------------------------------------------------------- Cartesian Forces: Max 0.020748133 RMS 0.005673200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015292957 RMS 0.002270169 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.09D-02 DEPred=-9.49D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 2.4000D+00 1.2464D+00 Trust test= 1.15D+00 RLast= 4.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01024 0.01372 0.01768 0.02017 0.02069 Eigenvalues --- 0.02113 0.02276 0.02650 0.02717 0.03165 Eigenvalues --- 0.03570 0.03816 0.03917 0.04007 0.04413 Eigenvalues --- 0.05083 0.05198 0.05230 0.05466 0.05534 Eigenvalues --- 0.05883 0.06032 0.06417 0.06616 0.06707 Eigenvalues --- 0.06982 0.07278 0.07475 0.07740 0.07964 Eigenvalues --- 0.08652 0.08983 0.10308 0.10931 0.11790 Eigenvalues --- 0.13475 0.14128 0.15709 0.15796 0.18615 Eigenvalues --- 0.21181 0.24759 0.24932 0.26883 0.30015 Eigenvalues --- 0.31007 0.31472 0.32586 0.33111 0.33162 Eigenvalues --- 0.33885 0.34861 0.34862 0.35356 0.35365 Eigenvalues --- 0.36514 0.36801 0.37223 0.38717 0.38868 Eigenvalues --- 0.40358 0.40801 0.47046 RFO step: Lambda=-6.36608966D-03 EMin= 1.02399110D-02 Quartic linear search produced a step of 0.45537. Iteration 1 RMS(Cart)= 0.02727424 RMS(Int)= 0.00096530 Iteration 2 RMS(Cart)= 0.00076300 RMS(Int)= 0.00062221 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00062221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95160 -0.00531 -0.01192 -0.00865 -0.02080 2.93080 R2 2.94166 -0.00344 -0.01991 -0.00225 -0.02362 2.91805 R3 2.07177 -0.00276 0.01088 -0.01657 -0.00579 2.06598 R4 2.07001 -0.00163 0.00824 -0.01367 -0.00543 2.06458 R5 2.97159 -0.00651 -0.00281 -0.11265 -0.11573 2.85587 R6 2.06858 -0.00078 0.00017 -0.00264 -0.00247 2.06611 R7 2.85458 -0.00077 -0.00812 0.00937 0.00147 2.85605 R8 2.95160 -0.00532 -0.01192 -0.00865 -0.02081 2.93079 R9 2.97155 -0.00651 -0.00282 -0.11256 -0.11565 2.85590 R10 2.06857 -0.00078 0.00017 -0.00263 -0.00247 2.06611 R11 2.85461 -0.00078 -0.00812 0.00935 0.00145 2.85605 R12 2.07177 -0.00276 0.01087 -0.01657 -0.00579 2.06599 R13 2.07001 -0.00163 0.00824 -0.01368 -0.00543 2.06458 R14 4.49534 -0.00142 0.00373 0.00936 0.01380 4.50914 R15 4.49541 -0.00142 0.00371 0.00937 0.01380 4.50921 R16 2.07294 -0.00184 -0.00823 -0.00219 -0.01041 2.06252 R17 3.04426 -0.01529 -0.01103 -0.03921 -0.05053 2.99372 R18 2.67247 0.00411 0.02039 0.00288 0.02293 2.69541 R19 2.07294 -0.00184 -0.00823 -0.00219 -0.01042 2.06252 R20 2.67247 0.00411 0.02038 0.00288 0.02293 2.69540 R21 2.05178 0.00031 -0.00189 0.00218 0.00029 2.05207 R22 2.54673 -0.01162 0.00110 -0.03158 -0.02995 2.51678 R23 2.05178 0.00031 -0.00189 0.00218 0.00029 2.05207 R24 2.67680 -0.00434 0.02218 -0.02524 -0.00290 2.67390 R25 2.67679 -0.00434 0.02218 -0.02524 -0.00289 2.67390 R26 2.08764 -0.00339 -0.00712 -0.01099 -0.01811 2.06953 R27 2.12816 -0.00864 -0.00782 -0.03252 -0.04018 2.08798 A1 1.91723 -0.00128 0.00170 -0.01030 -0.00896 1.90828 A2 1.83908 0.00055 0.00066 0.02471 0.02643 1.86551 A3 1.92338 0.00018 -0.00402 -0.00925 -0.01343 1.90994 A4 1.97043 0.00008 -0.00758 -0.01066 -0.01951 1.95092 A5 1.92223 0.00130 0.00654 0.01615 0.02329 1.94552 A6 1.88971 -0.00087 0.00228 -0.01089 -0.00812 1.88160 A7 1.85756 0.00080 0.02331 0.00933 0.03255 1.89011 A8 1.92655 -0.00091 -0.01501 -0.00300 -0.01829 1.90826 A9 1.92261 0.00083 0.00295 -0.01604 -0.01264 1.90997 A10 1.93992 -0.00015 0.00132 -0.00301 -0.00121 1.93870 A11 1.85865 -0.00081 -0.02253 0.01974 -0.00288 1.85576 A12 1.95504 0.00029 0.01023 -0.00577 0.00423 1.95927 A13 1.85758 0.00080 0.02332 0.00931 0.03253 1.89011 A14 1.92655 -0.00091 -0.01500 -0.00300 -0.01828 1.90827 A15 1.92260 0.00083 0.00295 -0.01603 -0.01263 1.90996 A16 1.93993 -0.00015 0.00130 -0.00299 -0.00122 1.93871 A17 1.85864 -0.00081 -0.02252 0.01973 -0.00289 1.85576 A18 1.95503 0.00029 0.01023 -0.00576 0.00424 1.95926 A19 1.91723 -0.00127 0.00170 -0.01030 -0.00895 1.90828 A20 1.97044 0.00008 -0.00758 -0.01067 -0.01952 1.95092 A21 1.92223 0.00130 0.00654 0.01615 0.02329 1.94552 A22 1.83909 0.00055 0.00066 0.02471 0.02643 1.86552 A23 1.92337 0.00018 -0.00402 -0.00925 -0.01343 1.90993 A24 1.88970 -0.00087 0.00228 -0.01088 -0.00811 1.88159 A25 2.07346 -0.00033 -0.00013 -0.01100 -0.01350 2.05996 A26 2.07342 -0.00033 -0.00012 -0.01100 -0.01349 2.05993 A27 1.91153 0.00015 0.00532 0.01699 0.02196 1.93349 A28 1.89653 0.00095 -0.00099 0.00816 0.00692 1.90345 A29 1.99108 -0.00048 -0.01276 0.01541 0.00238 1.99347 A30 1.92297 0.00053 0.01773 -0.01168 0.00588 1.92885 A31 1.92101 -0.00188 -0.01510 -0.02928 -0.04438 1.87662 A32 1.81836 0.00085 0.00792 -0.00105 0.00670 1.82507 A33 1.89653 0.00095 -0.00100 0.00816 0.00691 1.90344 A34 1.91152 0.00015 0.00532 0.01699 0.02196 1.93348 A35 1.99110 -0.00048 -0.01276 0.01542 0.00238 1.99348 A36 1.92297 0.00053 0.01774 -0.01169 0.00588 1.92885 A37 1.81836 0.00085 0.00792 -0.00106 0.00670 1.82506 A38 1.92100 -0.00188 -0.01510 -0.02927 -0.04437 1.87662 A39 2.09788 0.00276 0.01369 0.01898 0.03130 2.12918 A40 2.00453 -0.00036 -0.00244 -0.00804 -0.01126 1.99328 A41 2.17367 -0.00228 -0.00562 -0.00715 -0.01431 2.15936 A42 2.00453 -0.00036 -0.00245 -0.00802 -0.01125 1.99328 A43 2.09789 0.00276 0.01369 0.01898 0.03129 2.12918 A44 2.17367 -0.00228 -0.00562 -0.00716 -0.01431 2.15935 A45 1.92472 -0.00020 -0.00833 0.00349 -0.00451 1.92021 A46 1.92472 -0.00020 -0.00833 0.00349 -0.00450 1.92021 A47 1.89956 -0.00118 0.00217 -0.00141 0.00026 1.89982 A48 1.90531 -0.00048 -0.01089 0.00788 -0.00292 1.90239 A49 1.95605 -0.00085 -0.01146 -0.01582 -0.02809 1.92796 A50 1.90530 -0.00048 -0.01089 0.00788 -0.00291 1.90239 A51 1.95607 -0.00085 -0.01147 -0.01583 -0.02810 1.92796 A52 1.83994 0.00396 0.04348 0.01903 0.06303 1.90297 A53 1.06225 -0.00099 -0.01134 -0.01686 -0.02989 1.03237 A54 1.72619 0.00212 0.02717 0.02723 0.05502 1.78121 A55 1.72622 0.00212 0.02716 0.02724 0.05501 1.78123 D1 -1.09151 0.00090 0.01216 0.00952 0.02193 -1.06957 D2 3.08471 0.00112 0.00446 0.00917 0.01422 3.09893 D3 0.91664 0.00079 -0.00024 0.02982 0.02977 0.94641 D4 1.03582 0.00063 0.00442 0.00585 0.00927 1.04509 D5 -1.07115 0.00084 -0.00328 0.00551 0.00156 -1.06959 D6 3.04397 0.00052 -0.00798 0.02615 0.01710 3.06107 D7 3.07074 0.00000 0.00549 0.00210 0.00743 3.07817 D8 0.96377 0.00022 -0.00221 0.00175 -0.00029 0.96349 D9 -1.20429 -0.00011 -0.00692 0.02240 0.01526 -1.18903 D10 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 2.04703 -0.00010 -0.00279 0.01746 0.01501 2.06204 D12 -2.12158 -0.00023 -0.00030 0.00776 0.00761 -2.11397 D13 -2.04696 0.00010 0.00278 -0.01749 -0.01504 -2.06200 D14 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D15 2.11462 -0.00013 0.00249 -0.00972 -0.00741 2.10721 D16 2.12165 0.00023 0.00029 -0.00778 -0.00764 2.11401 D17 -2.11453 0.00013 -0.00250 0.00969 0.00738 -2.10715 D18 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 -1.55630 0.00263 0.02899 0.05857 0.08734 -1.46896 D20 0.53622 0.00147 0.02723 0.05596 0.08220 0.61842 D21 2.66915 0.00256 0.03220 0.06176 0.09327 2.76242 D22 -3.10398 0.00189 0.01027 0.00376 0.01397 -3.09001 D23 1.07781 0.00058 -0.01363 0.00284 -0.01131 1.06650 D24 -0.94219 -0.00081 -0.01526 -0.01033 -0.02573 -0.96793 D25 -1.00562 0.00119 0.00707 0.00420 0.01136 -0.99426 D26 -3.10702 -0.00012 -0.01683 0.00327 -0.01391 -3.12093 D27 1.15616 -0.00151 -0.01846 -0.00990 -0.02834 1.12782 D28 1.12816 0.00094 0.00572 0.00806 0.01397 1.14213 D29 -0.97323 -0.00037 -0.01819 0.00714 -0.01131 -0.98454 D30 -2.99324 -0.00176 -0.01982 -0.00603 -0.02573 -3.01897 D31 -0.96596 -0.00131 0.00282 -0.03307 -0.03015 -0.99611 D32 2.29771 -0.00212 -0.03239 -0.06489 -0.09795 2.19976 D33 1.04150 -0.00040 0.01972 -0.01936 0.00019 1.04169 D34 -1.97801 -0.00121 -0.01550 -0.05119 -0.06761 -2.04562 D35 -3.11748 -0.00094 0.01279 -0.01352 -0.00068 -3.11817 D36 0.14619 -0.00176 -0.02242 -0.04535 -0.06848 0.07771 D37 1.09147 -0.00090 -0.01215 -0.00953 -0.02193 1.06954 D38 -1.03587 -0.00063 -0.00441 -0.00585 -0.00926 -1.04513 D39 -3.07078 0.00000 -0.00548 -0.00211 -0.00742 -3.07820 D40 -3.08471 -0.00112 -0.00447 -0.00918 -0.01423 -3.09894 D41 1.07113 -0.00084 0.00327 -0.00550 -0.00156 1.06957 D42 -0.96378 -0.00022 0.00221 -0.00175 0.00028 -0.96350 D43 -0.91667 -0.00079 0.00025 -0.02982 -0.02976 -0.94643 D44 -3.04402 -0.00052 0.00799 -0.02614 -0.01708 -3.06110 D45 1.20426 0.00011 0.00692 -0.02239 -0.01525 1.18901 D46 -1.07780 -0.00058 0.01363 -0.00283 0.01131 -1.06649 D47 3.10399 -0.00189 -0.01028 -0.00375 -0.01396 3.09003 D48 0.94222 0.00081 0.01525 0.01033 0.02572 0.96794 D49 3.10701 0.00012 0.01683 -0.00327 0.01392 3.12093 D50 1.00562 -0.00119 -0.00708 -0.00418 -0.01135 0.99427 D51 -1.15615 0.00151 0.01845 0.00990 0.02833 -1.12782 D52 0.97324 0.00037 0.01819 -0.00714 0.01131 0.98455 D53 -1.12816 -0.00094 -0.00572 -0.00805 -0.01396 -1.14212 D54 2.99326 0.00177 0.01981 0.00603 0.02572 3.01898 D55 -2.29771 0.00212 0.03239 0.06489 0.09794 -2.19976 D56 0.96596 0.00131 -0.00283 0.03308 0.03016 0.99612 D57 1.97800 0.00121 0.01549 0.05120 0.06762 2.04562 D58 -1.04152 0.00040 -0.01973 0.01940 -0.00017 -1.04168 D59 -0.14620 0.00176 0.02243 0.04535 0.06850 -0.07771 D60 3.11746 0.00094 -0.01278 0.01354 0.00071 3.11817 D61 -0.53627 -0.00147 -0.02722 -0.05594 -0.08217 -0.61844 D62 1.55627 -0.00263 -0.02899 -0.05854 -0.08731 1.46895 D63 -2.66920 -0.00256 -0.03220 -0.06173 -0.09324 -2.76244 D64 -0.57740 -0.00140 -0.02969 -0.06104 -0.09010 -0.66750 D65 1.08558 -0.00023 -0.01417 -0.04636 -0.06076 1.02482 D66 0.57741 0.00140 0.02968 0.06103 0.09009 0.66751 D67 -1.08553 0.00023 0.01416 0.04636 0.06075 -1.02478 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 2.09428 0.00109 0.01611 0.01881 0.03518 2.12946 D70 -2.12893 -0.00039 0.01103 -0.02163 -0.01018 -2.13911 D71 -2.09431 -0.00109 -0.01610 -0.01881 -0.03517 -2.12948 D72 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D73 2.05995 -0.00147 -0.00508 -0.04044 -0.04535 2.01460 D74 2.12890 0.00039 -0.01102 0.02163 0.01019 2.13909 D75 -2.06000 0.00147 0.00509 0.04044 0.04536 -2.01464 D76 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D77 1.90805 0.00158 0.00015 0.02413 0.02366 1.93171 D78 -2.21846 -0.00004 -0.01517 0.03507 0.02011 -2.19835 D79 -0.15713 0.00014 0.00289 0.00674 0.00956 -0.14757 D80 -1.90802 -0.00158 -0.00015 -0.02413 -0.02366 -1.93168 D81 0.15717 -0.00014 -0.00290 -0.00674 -0.00958 0.14759 D82 2.21850 0.00004 0.01516 -0.03508 -0.02012 2.19838 D83 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D84 3.01347 0.00127 0.03950 0.03547 0.07277 3.08624 D85 -3.01347 -0.00127 -0.03950 -0.03547 -0.07277 -3.08624 D86 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D87 0.26381 -0.00051 -0.00505 -0.01168 -0.01668 0.24714 D88 2.34190 -0.00206 -0.02358 0.00161 -0.02173 2.32016 D89 -1.90963 0.00202 0.01651 0.02061 0.03708 -1.87254 D90 -0.26383 0.00051 0.00505 0.01169 0.01668 -0.24715 D91 -2.34192 0.00206 0.02359 -0.00161 0.02174 -2.32018 D92 1.90960 -0.00201 -0.01650 -0.02060 -0.03707 1.87253 D93 0.53255 -0.00109 -0.00387 -0.00666 -0.01013 0.52242 D94 1.60917 -0.00170 -0.01121 -0.01870 -0.02868 1.58048 D95 -1.60919 0.00170 0.01121 0.01869 0.02868 -1.58051 D96 -0.53257 0.00109 0.00388 0.00665 0.01012 -0.52244 D97 2.60327 0.00031 0.00367 0.00602 0.00927 2.61255 D98 -2.60329 -0.00031 -0.00366 -0.00603 -0.00928 -2.61257 Item Value Threshold Converged? Maximum Force 0.015293 0.000450 NO RMS Force 0.002270 0.000300 NO Maximum Displacement 0.102430 0.001800 NO RMS Displacement 0.027388 0.001200 NO Predicted change in Energy=-4.647343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690033 -0.772158 1.418398 2 6 0 0.783735 -1.285597 -0.042058 3 6 0 0.783716 1.285618 -0.041905 4 6 0 0.690033 0.772005 1.418488 5 1 0 -0.233987 -1.177821 1.838956 6 1 0 1.524968 -1.172076 1.998542 7 1 0 -0.233974 1.177623 1.839119 8 1 0 1.524983 1.171857 1.998657 9 6 0 -0.428776 -0.792068 -0.797141 10 1 0 -0.430492 -1.174512 -1.819382 11 6 0 -0.428798 0.792141 -0.797059 12 1 0 -0.430508 1.174693 -1.819258 13 1 0 0.827632 2.378069 -0.039321 14 1 0 0.827662 -2.378048 -0.039599 15 6 0 1.985740 0.665970 -0.716721 16 1 0 2.747650 1.268866 -1.201710 17 6 0 1.985748 -0.665852 -0.716798 18 1 0 2.747670 -1.268677 -1.201855 19 8 0 -1.674512 -1.150897 -0.202286 20 8 0 -1.674551 1.150872 -0.202188 21 6 0 -2.311861 -0.000044 0.318734 22 1 0 -3.360773 -0.000047 0.003881 23 1 0 -2.267053 -0.000095 1.422738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550913 0.000000 3 C 2.525016 2.571215 0.000000 4 C 1.544163 2.525014 1.550910 0.000000 5 H 1.093272 2.141398 3.262191 2.198279 0.000000 6 H 1.092528 2.174019 3.279198 2.193862 1.766189 7 H 2.198281 3.262209 2.141403 1.093273 2.355444 8 H 2.193863 3.279183 2.174008 1.092528 2.939467 9 C 2.482084 1.511259 2.521368 2.933781 2.671283 10 H 3.449737 2.155358 3.268940 3.940597 3.663613 11 C 2.933779 2.521360 1.511280 2.482103 3.296555 12 H 3.940591 3.268922 2.155372 3.449749 4.353788 13 H 3.473875 3.663930 1.093337 2.173380 4.159244 14 H 2.173379 1.093337 3.663930 3.473873 2.469131 15 C 2.881980 2.389268 1.511358 2.499844 3.854639 16 H 3.906985 3.424476 2.280892 3.368396 4.911424 17 C 2.499849 1.511355 2.389267 2.881971 3.423626 18 H 3.368401 2.280890 3.424474 3.906974 4.259702 19 O 2.891562 2.467143 3.464854 3.451889 2.498501 20 O 3.451898 3.464851 2.467169 2.891607 3.415304 21 C 3.288888 3.371279 3.371288 3.288904 2.831217 22 H 4.359592 4.339549 4.339565 4.359611 3.812013 23 H 3.056216 3.620144 3.620142 3.056226 2.386133 6 7 8 9 10 6 H 0.000000 7 H 2.939452 0.000000 8 H 2.343933 1.766186 0.000000 9 C 3.431816 3.296589 3.935818 0.000000 10 H 4.289565 4.353825 4.889453 1.091441 0.000000 11 C 3.935827 2.671327 3.431832 1.584209 2.216500 12 H 4.889459 3.663654 4.289572 2.216502 2.349206 13 H 4.152432 2.469133 2.468725 3.493226 4.168013 14 H 2.468728 4.159260 4.152416 2.160518 2.489795 15 C 3.311100 3.423630 2.800268 2.821743 3.231318 16 H 4.206514 4.259701 3.427343 3.807993 4.056132 17 C 2.800295 3.854644 3.311069 2.419156 2.704190 18 H 3.427371 4.911426 4.206476 3.237400 3.238970 19 O 3.883396 3.415332 4.525053 1.426347 2.040377 20 O 4.525066 2.498582 3.883449 2.383473 3.093608 21 C 4.349329 2.831269 4.349352 2.327764 3.080659 22 H 5.405811 3.812071 5.405840 3.140945 3.645572 23 H 4.010550 2.386169 4.010572 2.989037 3.906859 11 12 13 14 15 11 C 0.000000 12 H 1.091440 0.000000 13 H 2.160545 2.489821 0.000000 14 H 3.493212 4.167991 4.756117 0.000000 15 C 2.419167 2.704190 2.175171 3.326513 0.000000 16 H 3.237411 3.238970 2.503588 4.282153 1.085911 17 C 2.821740 3.231303 3.326510 2.175172 1.331823 18 H 3.807989 4.056115 4.282148 2.503592 2.135123 19 O 2.383475 3.093624 4.329074 2.791638 4.118628 20 O 1.426345 2.040374 2.791677 4.329063 3.727950 21 C 2.327762 3.080666 3.954750 3.954732 4.470472 22 H 3.140947 3.645587 4.816643 4.816614 5.435812 23 H 2.989033 3.906861 4.167776 4.167775 4.806993 16 17 18 19 20 16 H 0.000000 17 C 2.135127 0.000000 18 H 2.537543 1.085911 0.000000 19 O 5.139029 3.727934 4.535273 0.000000 20 O 4.535288 4.118629 5.139027 2.301769 0.000000 21 C 5.433280 4.470466 5.433275 1.414969 1.414967 22 H 6.354245 5.435804 6.354235 2.051934 2.051932 23 H 5.800451 4.806991 5.800451 2.077535 2.077539 21 22 23 21 C 0.000000 22 H 1.095148 0.000000 23 H 1.104913 1.791475 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.655233 0.772097 1.440943 2 6 0 -0.797498 1.285606 -0.015560 3 6 0 -0.797513 -1.285608 -0.015528 4 6 0 -0.655254 -0.772066 1.440961 5 1 0 0.282282 1.177728 1.830523 6 1 0 -1.470385 1.172000 2.048581 7 1 0 0.282239 -1.177716 1.830577 8 1 0 -1.470431 -1.171933 2.048588 9 6 0 0.389194 0.792097 -0.810615 10 1 0 0.356882 1.174589 -1.832329 11 6 0 0.389194 -0.792112 -0.810608 12 1 0 0.356866 -1.174617 -1.832315 13 1 0 -0.841336 -2.378059 -0.011534 14 1 0 -0.841303 2.378058 -0.011589 15 6 0 -2.021329 -0.665913 -0.649922 16 1 0 -2.798972 -1.268775 -1.109304 17 6 0 -2.021319 0.665910 -0.649937 18 1 0 -2.798958 1.268768 -1.109329 19 8 0 1.654049 1.150880 -0.257548 20 8 0 1.654057 -1.150889 -0.257558 21 6 0 2.308373 -0.000005 0.241911 22 1 0 3.346222 -0.000002 -0.107689 23 1 0 2.300346 -0.000006 1.346795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0230279 1.1973633 1.0931060 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 679.8721466630 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.62D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000003 0.002767 0.000004 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.598985975 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0089 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 -0.000324210 -0.002233375 -0.000089316 2 6 0.012604662 -0.010321073 0.008959402 3 6 0.012597757 0.010316283 0.008954065 4 6 -0.000324954 0.002234408 -0.000088119 5 1 0.000938235 0.000411537 0.002883626 6 1 0.000093667 -0.000255370 0.000485767 7 1 0.000938142 -0.000412261 0.002882740 8 1 0.000093699 0.000254990 0.000486398 9 6 -0.014017444 0.017594039 -0.008322966 10 1 0.000264728 -0.001717757 -0.001729950 11 6 -0.014008741 -0.017590100 -0.008319488 12 1 0.000264894 0.001718126 -0.001729898 13 1 -0.000662188 0.000785063 -0.001612384 14 1 -0.000660788 -0.000785146 -0.001612206 15 6 0.001227400 0.005847054 -0.002259925 16 1 0.000785496 0.000642414 0.001714137 17 6 0.001230196 -0.005846399 -0.002261463 18 1 0.000785419 -0.000643130 0.001713899 19 8 -0.001242165 0.000426642 0.000810504 20 8 -0.001241151 -0.000425690 0.000811610 21 6 0.001430282 -0.000000654 0.000049283 22 1 -0.001794782 0.000000028 -0.000388768 23 1 0.001021847 0.000000369 -0.001336949 ------------------------------------------------------------------- Cartesian Forces: Max 0.017594039 RMS 0.005373858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017919574 RMS 0.002235404 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.82D-03 DEPred=-4.65D-03 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 2.4000D+00 1.3734D+00 Trust test= 6.08D-01 RLast= 4.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01052 0.01400 0.01776 0.01861 0.02054 Eigenvalues --- 0.02107 0.02239 0.02553 0.02636 0.03171 Eigenvalues --- 0.03548 0.03762 0.03945 0.04325 0.04387 Eigenvalues --- 0.05086 0.05163 0.05294 0.05338 0.05517 Eigenvalues --- 0.05718 0.06245 0.06423 0.06503 0.06919 Eigenvalues --- 0.07093 0.07305 0.07358 0.07551 0.07901 Eigenvalues --- 0.08484 0.09100 0.10273 0.11723 0.12945 Eigenvalues --- 0.14272 0.15336 0.15960 0.18522 0.18566 Eigenvalues --- 0.21411 0.24534 0.25057 0.26703 0.29942 Eigenvalues --- 0.31151 0.32326 0.32586 0.32964 0.33456 Eigenvalues --- 0.34065 0.34861 0.34917 0.35356 0.35372 Eigenvalues --- 0.36668 0.36801 0.36952 0.38172 0.38844 Eigenvalues --- 0.40100 0.43266 0.45861 RFO step: Lambda=-4.42047382D-03 EMin= 1.05196153D-02 Quartic linear search produced a step of -0.25770. Iteration 1 RMS(Cart)= 0.01687926 RMS(Int)= 0.00028685 Iteration 2 RMS(Cart)= 0.00023766 RMS(Int)= 0.00013440 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93080 0.00258 0.00536 -0.01264 -0.00731 2.92349 R2 2.91805 0.00341 0.00609 -0.00300 0.00318 2.92123 R3 2.06598 0.00047 0.00149 0.00123 0.00260 2.06859 R4 2.06458 0.00042 0.00140 0.00178 0.00318 2.06776 R5 2.85587 0.01792 0.02982 0.06958 0.09942 2.95528 R6 2.06611 0.00075 0.00064 -0.00003 0.00061 2.06671 R7 2.85605 0.00251 -0.00038 -0.00849 -0.00885 2.84720 R8 2.93079 0.00258 0.00536 -0.01264 -0.00731 2.92349 R9 2.85590 0.01791 0.02980 0.06957 0.09938 2.95529 R10 2.06611 0.00075 0.00064 -0.00003 0.00061 2.06671 R11 2.85605 0.00251 -0.00037 -0.00851 -0.00886 2.84719 R12 2.06599 0.00047 0.00149 0.00123 0.00260 2.06859 R13 2.06458 0.00042 0.00140 0.00178 0.00318 2.06776 R14 4.50914 0.00128 -0.00356 0.01001 0.00636 4.51550 R15 4.50921 0.00128 -0.00356 0.00999 0.00634 4.51555 R16 2.06252 0.00222 0.00268 -0.00282 -0.00013 2.06239 R17 2.99372 -0.00714 0.01302 -0.07030 -0.05743 2.93629 R18 2.69541 0.00059 -0.00591 0.01510 0.00931 2.70472 R19 2.06252 0.00222 0.00268 -0.00282 -0.00013 2.06239 R20 2.69540 0.00059 -0.00591 0.01510 0.00931 2.70471 R21 2.05207 0.00014 -0.00008 0.00052 0.00045 2.05252 R22 2.51678 0.00810 0.00772 0.00902 0.01679 2.53357 R23 2.05207 0.00014 -0.00008 0.00052 0.00045 2.05252 R24 2.67390 -0.00162 0.00075 0.00493 0.00576 2.67966 R25 2.67390 -0.00162 0.00075 0.00494 0.00576 2.67966 R26 2.06953 0.00183 0.00467 -0.00571 -0.00104 2.06849 R27 2.08798 0.00112 0.01035 -0.02370 -0.01324 2.07474 A1 1.90828 0.00059 0.00231 0.00349 0.00593 1.91421 A2 1.86551 0.00059 -0.00681 0.03004 0.02308 1.88859 A3 1.90994 -0.00021 0.00346 -0.00962 -0.00611 1.90384 A4 1.95092 -0.00092 0.00503 -0.02067 -0.01569 1.93523 A5 1.94552 0.00013 -0.00600 0.00987 0.00372 1.94924 A6 1.88160 -0.00016 0.00209 -0.01246 -0.01041 1.87119 A7 1.89011 -0.00130 -0.00839 0.00853 0.00004 1.89015 A8 1.90826 0.00103 0.00471 0.00825 0.01293 1.92119 A9 1.90997 -0.00069 0.00326 -0.00616 -0.00293 1.90704 A10 1.93870 0.00002 0.00031 -0.01770 -0.01733 1.92138 A11 1.85576 0.00097 0.00074 -0.01283 -0.01208 1.84368 A12 1.95927 -0.00011 -0.00109 0.01919 0.01796 1.97723 A13 1.89011 -0.00130 -0.00838 0.00853 0.00005 1.89016 A14 1.90827 0.00103 0.00471 0.00825 0.01293 1.92120 A15 1.90996 -0.00069 0.00326 -0.00615 -0.00293 1.90704 A16 1.93871 0.00002 0.00031 -0.01771 -0.01734 1.92137 A17 1.85576 0.00097 0.00074 -0.01283 -0.01208 1.84368 A18 1.95926 -0.00011 -0.00109 0.01919 0.01796 1.97723 A19 1.90828 0.00059 0.00231 0.00349 0.00593 1.91421 A20 1.95092 -0.00092 0.00503 -0.02068 -0.01569 1.93523 A21 1.94552 0.00013 -0.00600 0.00987 0.00372 1.94924 A22 1.86552 0.00059 -0.00681 0.03003 0.02308 1.88860 A23 1.90993 -0.00021 0.00346 -0.00962 -0.00610 1.90383 A24 1.88159 -0.00016 0.00209 -0.01246 -0.01041 1.87118 A25 2.05996 0.00059 0.00348 -0.00725 -0.00370 2.05626 A26 2.05993 0.00059 0.00348 -0.00724 -0.00369 2.05623 A27 1.93349 0.00010 -0.00566 -0.01201 -0.01795 1.91554 A28 1.90345 0.00070 -0.00178 0.00607 0.00421 1.90766 A29 1.99347 -0.00206 -0.00061 -0.01783 -0.01842 1.97505 A30 1.92885 -0.00007 -0.00152 0.03521 0.03390 1.96275 A31 1.87662 0.00062 0.01144 -0.01971 -0.00899 1.86764 A32 1.82507 0.00075 -0.00173 0.01152 0.00981 1.83488 A33 1.90344 0.00071 -0.00178 0.00607 0.00422 1.90766 A34 1.93348 0.00010 -0.00566 -0.01200 -0.01795 1.91554 A35 1.99348 -0.00206 -0.00061 -0.01784 -0.01842 1.97506 A36 1.92885 -0.00007 -0.00152 0.03520 0.03390 1.96275 A37 1.82506 0.00075 -0.00173 0.01152 0.00981 1.83488 A38 1.87662 0.00062 0.01144 -0.01971 -0.00899 1.86764 A39 2.12918 -0.00041 -0.00807 0.01408 0.00584 2.13502 A40 1.99328 -0.00034 0.00290 0.00113 0.00414 1.99742 A41 2.15936 0.00077 0.00369 -0.01222 -0.00870 2.15067 A42 1.99328 -0.00034 0.00290 0.00113 0.00414 1.99742 A43 2.12918 -0.00041 -0.00806 0.01407 0.00584 2.13502 A44 2.15935 0.00077 0.00369 -0.01221 -0.00869 2.15066 A45 1.92021 -0.00074 0.00116 -0.00789 -0.00672 1.91349 A46 1.92021 -0.00074 0.00116 -0.00789 -0.00672 1.91350 A47 1.89982 -0.00020 -0.00007 -0.00684 -0.00692 1.89291 A48 1.90239 -0.00008 0.00075 -0.00517 -0.00448 1.89791 A49 1.92796 0.00008 0.00724 -0.01423 -0.00686 1.92109 A50 1.90239 -0.00008 0.00075 -0.00517 -0.00448 1.89791 A51 1.92796 0.00008 0.00724 -0.01424 -0.00687 1.92109 A52 1.90297 0.00021 -0.01624 0.04564 0.02923 1.93220 A53 1.03237 -0.00027 0.00770 -0.02328 -0.01565 1.01672 A54 1.78121 0.00263 -0.01418 0.05430 0.04011 1.82132 A55 1.78123 0.00263 -0.01418 0.05430 0.04010 1.82133 D1 -1.06957 0.00043 -0.00565 0.01425 0.00852 -1.06105 D2 3.09893 0.00058 -0.00367 0.02566 0.02188 3.12081 D3 0.94641 0.00050 -0.00767 0.00040 -0.00732 0.93909 D4 1.04509 0.00001 -0.00239 0.00922 0.00694 1.05203 D5 -1.06959 0.00016 -0.00040 0.02062 0.02030 -1.04929 D6 3.06107 0.00008 -0.00441 -0.00464 -0.00890 3.05218 D7 3.07817 0.00003 -0.00191 0.00595 0.00404 3.08221 D8 0.96349 0.00018 0.00007 0.01735 0.01740 0.98088 D9 -1.18903 0.00010 -0.00393 -0.00790 -0.01180 -1.20083 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 2.06204 0.00055 -0.00387 0.02678 0.02269 2.08472 D12 -2.11397 -0.00022 -0.00196 0.00333 0.00124 -2.11273 D13 -2.06200 -0.00054 0.00388 -0.02679 -0.02269 -2.08468 D14 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 D15 2.10721 -0.00076 0.00191 -0.02346 -0.02144 2.08576 D16 2.11401 0.00022 0.00197 -0.00334 -0.00125 2.11276 D17 -2.10715 0.00076 -0.00190 0.02344 0.02144 -2.08571 D18 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 D19 -1.46896 0.00019 -0.02251 0.05098 0.02852 -1.44044 D20 0.61842 0.00075 -0.02118 0.06232 0.04114 0.65956 D21 2.76242 0.00021 -0.02404 0.05293 0.02908 2.79150 D22 -3.09001 0.00008 -0.00360 0.02767 0.02387 -3.06614 D23 1.06650 -0.00036 0.00291 -0.01257 -0.00958 1.05692 D24 -0.96793 -0.00051 0.00663 -0.02023 -0.01343 -0.98136 D25 -0.99426 0.00053 -0.00293 0.03254 0.02933 -0.96493 D26 -3.12093 0.00009 0.00359 -0.00770 -0.00413 -3.12505 D27 1.12782 -0.00006 0.00730 -0.01536 -0.00798 1.11985 D28 1.14213 0.00103 -0.00360 0.03731 0.03353 1.17566 D29 -0.98454 0.00059 0.00291 -0.00293 0.00007 -0.98447 D30 -3.01897 0.00043 0.00663 -0.01059 -0.00378 -3.02275 D31 -0.99611 0.00000 0.00777 0.00066 0.00848 -0.98764 D32 2.19976 -0.00031 0.02524 -0.05806 -0.03274 2.16703 D33 1.04169 -0.00135 -0.00005 0.00060 0.00061 1.04230 D34 -2.04562 -0.00165 0.01742 -0.05812 -0.04061 -2.08623 D35 -3.11817 -0.00075 0.00018 -0.01829 -0.01822 -3.13639 D36 0.07771 -0.00105 0.01765 -0.07701 -0.05944 0.01827 D37 1.06954 -0.00043 0.00565 -0.01425 -0.00851 1.06103 D38 -1.04513 -0.00001 0.00239 -0.00920 -0.00693 -1.05206 D39 -3.07820 -0.00003 0.00191 -0.00594 -0.00403 -3.08223 D40 -3.09894 -0.00058 0.00367 -0.02567 -0.02189 -3.12083 D41 1.06957 -0.00016 0.00040 -0.02062 -0.02031 1.04926 D42 -0.96350 -0.00018 -0.00007 -0.01736 -0.01741 -0.98091 D43 -0.94643 -0.00050 0.00767 -0.00040 0.00732 -0.93912 D44 -3.06110 -0.00008 0.00440 0.00464 0.00890 -3.05221 D45 1.18901 -0.00010 0.00393 0.00790 0.01180 1.20081 D46 -1.06649 0.00036 -0.00291 0.01256 0.00958 -1.05691 D47 3.09003 -0.00008 0.00360 -0.02767 -0.02388 3.06616 D48 0.96794 0.00051 -0.00663 0.02022 0.01343 0.98137 D49 3.12093 -0.00009 -0.00359 0.00770 0.00413 3.12506 D50 0.99427 -0.00053 0.00293 -0.03253 -0.02933 0.96494 D51 -1.12782 0.00006 -0.00730 0.01536 0.00798 -1.11984 D52 0.98455 -0.00059 -0.00291 0.00293 -0.00007 0.98448 D53 -1.14212 -0.00103 0.00360 -0.03730 -0.03353 -1.17564 D54 3.01898 -0.00043 -0.00663 0.01059 0.00378 3.02276 D55 -2.19976 0.00031 -0.02524 0.05806 0.03274 -2.16702 D56 0.99612 0.00000 -0.00777 -0.00066 -0.00848 0.98764 D57 2.04562 0.00165 -0.01743 0.05811 0.04060 2.08622 D58 -1.04168 0.00135 0.00004 -0.00061 -0.00062 -1.04230 D59 -0.07771 0.00105 -0.01765 0.07701 0.05944 -0.01827 D60 3.11817 0.00075 -0.00018 0.01829 0.01822 3.13639 D61 -0.61844 -0.00075 0.02118 -0.06231 -0.04114 -0.65958 D62 1.46895 -0.00019 0.02250 -0.05098 -0.02852 1.44043 D63 -2.76244 -0.00021 0.02403 -0.05292 -0.02908 -2.79151 D64 -0.66750 -0.00106 0.02322 -0.07033 -0.04723 -0.71472 D65 1.02482 0.00047 0.01566 -0.04118 -0.02566 0.99916 D66 0.66751 0.00106 -0.02322 0.07033 0.04723 0.71473 D67 -1.02478 -0.00047 -0.01565 0.04117 0.02565 -0.99913 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12946 0.00055 -0.00906 0.01163 0.00255 2.13201 D70 -2.13911 0.00163 0.00262 0.01126 0.01392 -2.12519 D71 -2.12948 -0.00055 0.00906 -0.01161 -0.00254 -2.13202 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 2.01460 0.00109 0.01169 -0.00036 0.01138 2.02598 D74 2.13909 -0.00163 -0.00263 -0.01124 -0.01391 2.12518 D75 -2.01464 -0.00109 -0.01169 0.00038 -0.01136 -2.02599 D76 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 1.93171 -0.00017 -0.00610 0.00578 -0.00050 1.93122 D78 -2.19835 -0.00097 -0.00518 -0.03641 -0.04152 -2.23987 D79 -0.14757 -0.00040 -0.00246 0.00051 -0.00193 -0.14949 D80 -1.93168 0.00017 0.00610 -0.00580 0.00048 -1.93120 D81 0.14759 0.00040 0.00247 -0.00053 0.00191 0.14951 D82 2.19838 0.00097 0.00519 0.03639 0.04150 2.23988 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 3.08624 0.00027 -0.01875 0.06082 0.04215 3.12839 D85 -3.08624 -0.00027 0.01875 -0.06082 -0.04215 -3.12839 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.24714 0.00059 0.00430 -0.00284 0.00137 0.24851 D88 2.32016 0.00032 0.00560 -0.01604 -0.01050 2.30966 D89 -1.87254 0.00058 -0.00956 0.02815 0.01843 -1.85412 D90 -0.24715 -0.00059 -0.00430 0.00285 -0.00137 -0.24851 D91 -2.32018 -0.00032 -0.00560 0.01605 0.01051 -2.30967 D92 1.87253 -0.00058 0.00955 -0.02814 -0.01842 1.85411 D93 0.52242 -0.00027 0.00261 -0.00835 -0.00606 0.51636 D94 1.58048 0.00011 0.00739 -0.01877 -0.01131 1.56917 D95 -1.58051 -0.00011 -0.00739 0.01878 0.01132 -1.56919 D96 -0.52244 0.00027 -0.00261 0.00836 0.00607 -0.51638 D97 2.61255 -0.00019 -0.00239 0.00522 0.00263 2.61518 D98 -2.61257 0.00019 0.00239 -0.00521 -0.00262 -2.61519 Item Value Threshold Converged? Maximum Force 0.017920 0.000450 NO RMS Force 0.002235 0.000300 NO Maximum Displacement 0.054155 0.001800 NO RMS Displacement 0.016817 0.001200 NO Predicted change in Energy=-2.808942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704781 -0.773002 1.417669 2 6 0 0.795834 -1.293811 -0.036225 3 6 0 0.795809 1.293823 -0.036078 4 6 0 0.704778 0.772846 1.417757 5 1 0 -0.215555 -1.163185 1.863761 6 1 0 1.541379 -1.177319 1.995533 7 1 0 -0.215547 1.162977 1.863916 8 1 0 1.541389 1.177101 1.995649 9 6 0 -0.453522 -0.776871 -0.822080 10 1 0 -0.453242 -1.193715 -1.830709 11 6 0 -0.453539 0.776947 -0.821996 12 1 0 -0.453260 1.193897 -1.830580 13 1 0 0.817573 2.387246 -0.042383 14 1 0 0.817622 -2.387233 -0.042653 15 6 0 1.988336 0.670413 -0.713790 16 1 0 2.772291 1.265564 -1.173057 17 6 0 1.988351 -0.670295 -0.713865 18 1 0 2.772322 -1.265375 -1.173197 19 8 0 -1.694657 -1.150511 -0.215019 20 8 0 -1.694682 1.150496 -0.214904 21 6 0 -2.330127 -0.000041 0.317304 22 1 0 -3.378522 -0.000036 0.002647 23 1 0 -2.253525 -0.000094 1.412533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547043 0.000000 3 C 2.528523 2.587634 0.000000 4 C 1.545848 2.528523 1.547042 0.000000 5 H 1.094650 2.156367 3.266364 2.189555 0.000000 6 H 1.094210 2.167360 3.284792 2.199289 1.761925 7 H 2.189555 3.266380 2.156371 1.094650 2.326162 8 H 2.199289 3.284779 2.167355 1.094211 2.929365 9 C 2.521539 1.563869 2.542912 2.959756 2.723896 10 H 3.474187 2.188694 3.311898 3.970001 3.702234 11 C 2.959754 2.542913 1.563872 2.521549 3.321753 12 H 3.969996 3.311893 2.188697 3.474195 4.388678 13 H 3.483050 3.681127 1.093658 2.179683 4.160084 14 H 2.179683 1.093657 3.681126 3.483049 2.490012 15 C 2.876470 2.395690 1.506670 2.490282 3.855254 16 H 3.891300 3.427707 2.280352 3.351074 4.903908 17 C 2.490290 1.506674 2.395686 2.876461 3.426996 18 H 3.351082 2.280355 3.427702 3.891289 4.261568 19 O 2.926685 2.501009 3.494167 3.481745 2.551319 20 O 3.481747 3.494172 2.501013 2.926707 3.444095 21 C 3.319479 3.401538 3.401535 3.319489 2.866331 22 H 4.390117 4.370425 4.370424 4.390128 3.849809 23 H 3.057611 3.615411 3.615402 3.057617 2.389500 6 7 8 9 10 6 H 0.000000 7 H 2.929351 0.000000 8 H 2.354419 1.761924 0.000000 9 C 3.475476 3.321779 3.967024 0.000000 10 H 4.314964 4.388707 4.923447 1.091371 0.000000 11 C 3.967030 2.723927 3.475483 1.553819 2.213823 12 H 4.923453 3.702264 4.314966 2.213820 2.387612 13 H 4.169307 2.490010 2.478293 3.497892 4.199567 14 H 2.478290 4.160100 4.169291 2.194670 2.497343 15 C 3.309731 3.426994 2.792411 2.840604 3.268605 16 H 4.186023 4.261562 3.400536 3.834136 4.109090 17 C 2.792436 3.855257 3.309700 2.446593 2.735450 18 H 3.400563 4.903908 4.185985 3.281462 3.292677 19 O 3.919080 3.444120 4.558159 1.431274 2.037997 20 O 4.558163 2.551370 3.919108 2.371473 3.106014 21 C 4.380754 2.866369 4.380770 2.328800 3.092170 22 H 5.437189 3.849848 5.437208 3.136761 3.652852 23 H 4.015850 2.389526 4.015866 2.972691 3.896713 11 12 13 14 15 11 C 0.000000 12 H 1.091370 0.000000 13 H 2.194671 2.497348 0.000000 14 H 3.497894 4.199561 4.774479 0.000000 15 C 2.446591 2.735442 2.183801 3.342184 0.000000 16 H 3.281458 3.292667 2.521412 4.294353 1.086148 17 C 2.840603 3.268597 3.342180 2.183806 1.340708 18 H 3.834136 4.109081 4.294348 2.521417 2.138449 19 O 2.371475 3.106019 4.342445 2.805483 4.138716 20 O 1.431271 2.037994 2.805484 4.342450 3.747531 21 C 2.328798 3.092171 3.966929 3.966936 4.490188 22 H 3.136761 3.652856 4.827873 4.827876 5.455818 23 H 2.972686 3.896710 4.153049 4.153065 4.792099 16 17 18 19 20 16 H 0.000000 17 C 2.138450 0.000000 18 H 2.530939 1.086147 0.000000 19 O 5.168064 3.747533 4.570033 0.000000 20 O 4.570027 4.138717 5.168064 2.301007 0.000000 21 C 5.464212 4.490190 5.464216 1.418017 1.418016 22 H 6.388782 5.455819 6.388785 2.050945 2.050944 23 H 5.791891 4.792104 5.791898 2.069956 2.069956 21 22 23 21 C 0.000000 22 H 1.094596 0.000000 23 H 1.097905 1.803718 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.693037 0.772939 1.436047 2 6 0 -0.813096 1.293819 -0.015716 3 6 0 -0.813097 -1.293816 -0.015690 4 6 0 -0.693050 -0.772909 1.436062 5 1 0 0.236027 1.163092 1.863691 6 1 0 -1.517925 1.177238 2.030519 7 1 0 0.235996 -1.163070 1.863737 8 1 0 -1.517959 -1.177181 2.030525 9 6 0 0.420314 0.776903 -0.826384 10 1 0 0.399899 1.193794 -1.834787 11 6 0 0.420314 -0.776916 -0.826373 12 1 0 0.399892 -1.193818 -1.834770 13 1 0 -0.834996 -2.387238 -0.021611 14 1 0 -0.834996 2.387240 -0.021656 15 6 0 -2.018912 -0.670361 -0.669427 16 1 0 -2.811888 -1.265482 -1.112977 17 6 0 -2.018913 0.670347 -0.669439 18 1 0 -2.811893 1.265457 -1.112997 19 8 0 1.673326 1.150501 -0.244208 20 8 0 1.673328 -1.150507 -0.244203 21 6 0 2.319286 -0.000002 0.275265 22 1 0 3.361189 -0.000003 -0.060262 23 1 0 2.264568 0.000001 1.371806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0126411 1.1797637 1.0804672 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.6937186251 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.87D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000000 0.006450 -0.000001 Ang= 0.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.600964008 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0092 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 -0.000575965 -0.002156315 0.001999001 2 6 -0.005910336 -0.001191456 -0.003991341 3 6 -0.005912318 0.001193980 -0.003992193 4 6 -0.000576370 0.002156144 0.002000001 5 1 0.001057384 -0.000617859 0.000685377 6 1 -0.000137554 0.000664514 0.000094775 7 1 0.001057081 0.000617734 0.000685022 8 1 -0.000137797 -0.000664703 0.000094664 9 6 -0.000121924 -0.001773977 0.005847820 10 1 0.001077264 -0.000000184 -0.001787827 11 6 -0.000120194 0.001772120 0.005848917 12 1 0.001077601 0.000000917 -0.001788135 13 1 -0.000026912 -0.000205489 -0.001541966 14 1 -0.000026838 0.000205248 -0.001542232 15 6 0.003260973 -0.002423574 -0.000929105 16 1 -0.000130798 0.000742878 0.000719035 17 6 0.003260012 0.002422642 -0.000928222 18 1 -0.000130847 -0.000743221 0.000718797 19 8 0.000403274 0.002716856 -0.000184401 20 8 0.000402614 -0.002716079 -0.000183987 21 6 0.005814212 0.000000149 -0.005899253 22 1 -0.002273786 -0.000000122 0.001698999 23 1 -0.001328774 -0.000000201 0.002376251 ------------------------------------------------------------------- Cartesian Forces: Max 0.005912318 RMS 0.002258143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003271834 RMS 0.000844634 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.98D-03 DEPred=-2.81D-03 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 2.4000D+00 8.6206D-01 Trust test= 7.04D-01 RLast= 2.87D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01052 0.01423 0.01768 0.01885 0.02066 Eigenvalues --- 0.02107 0.02234 0.02637 0.02730 0.03127 Eigenvalues --- 0.03524 0.03849 0.03938 0.04391 0.04540 Eigenvalues --- 0.05068 0.05083 0.05278 0.05457 0.05534 Eigenvalues --- 0.05614 0.06346 0.06403 0.06420 0.06930 Eigenvalues --- 0.07084 0.07251 0.07338 0.07469 0.08042 Eigenvalues --- 0.08612 0.09160 0.10225 0.11792 0.12976 Eigenvalues --- 0.14365 0.15820 0.15998 0.18500 0.20613 Eigenvalues --- 0.21769 0.24798 0.25055 0.26785 0.29961 Eigenvalues --- 0.31143 0.31560 0.32586 0.32900 0.33184 Eigenvalues --- 0.33836 0.34861 0.34908 0.35356 0.35367 Eigenvalues --- 0.36295 0.36730 0.36801 0.38191 0.38884 Eigenvalues --- 0.40167 0.42185 0.46043 RFO step: Lambda=-6.74849473D-04 EMin= 1.05181440D-02 Quartic linear search produced a step of -0.18736. Iteration 1 RMS(Cart)= 0.00827074 RMS(Int)= 0.00008093 Iteration 2 RMS(Cart)= 0.00008172 RMS(Int)= 0.00003552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92349 0.00260 0.00137 0.01017 0.01153 2.93501 R2 2.92123 0.00214 -0.00060 0.01329 0.01267 2.93390 R3 2.06859 -0.00074 -0.00049 -0.00148 -0.00194 2.06665 R4 2.06776 -0.00030 -0.00060 -0.00045 -0.00105 2.06671 R5 2.95528 -0.00327 -0.01863 0.00183 -0.01681 2.93848 R6 2.06671 -0.00020 -0.00011 -0.00008 -0.00020 2.06652 R7 2.84720 0.00293 0.00166 0.00722 0.00889 2.85609 R8 2.92349 0.00260 0.00137 0.01017 0.01153 2.93501 R9 2.95529 -0.00327 -0.01862 0.00179 -0.01684 2.93845 R10 2.06671 -0.00020 -0.00011 -0.00008 -0.00020 2.06652 R11 2.84719 0.00293 0.00166 0.00723 0.00890 2.85610 R12 2.06859 -0.00074 -0.00049 -0.00148 -0.00194 2.06665 R13 2.06776 -0.00030 -0.00060 -0.00045 -0.00105 2.06671 R14 4.51550 -0.00016 -0.00119 0.01477 0.01358 4.52909 R15 4.51555 -0.00016 -0.00119 0.01475 0.01357 4.52912 R16 2.06239 0.00165 0.00002 0.00515 0.00517 2.06757 R17 2.93629 0.00032 0.01076 -0.00444 0.00631 2.94260 R18 2.70472 -0.00184 -0.00174 -0.00438 -0.00614 2.69857 R19 2.06239 0.00165 0.00002 0.00515 0.00517 2.06756 R20 2.70471 -0.00183 -0.00174 -0.00437 -0.00614 2.69857 R21 2.05252 0.00001 -0.00008 0.00009 0.00001 2.05253 R22 2.53357 -0.00081 -0.00315 0.00257 -0.00054 2.53303 R23 2.05252 0.00001 -0.00008 0.00009 0.00001 2.05253 R24 2.67966 -0.00179 -0.00108 -0.00643 -0.00751 2.67216 R25 2.67966 -0.00179 -0.00108 -0.00643 -0.00751 2.67216 R26 2.06849 0.00169 0.00020 0.00566 0.00585 2.07434 R27 2.07474 0.00233 0.00248 0.00829 0.01077 2.08551 A1 1.91421 -0.00048 -0.00111 -0.00172 -0.00287 1.91134 A2 1.88859 0.00016 -0.00432 0.00582 0.00149 1.89008 A3 1.90384 0.00040 0.00114 0.00270 0.00383 1.90767 A4 1.93523 0.00021 0.00294 0.00003 0.00305 1.93828 A5 1.94924 0.00002 -0.00070 -0.00572 -0.00642 1.94282 A6 1.87119 -0.00029 0.00195 -0.00066 0.00128 1.87246 A7 1.89015 -0.00010 -0.00001 0.00128 0.00134 1.89149 A8 1.92119 0.00043 -0.00242 0.00893 0.00643 1.92763 A9 1.90704 -0.00051 0.00055 -0.01288 -0.01236 1.89468 A10 1.92138 0.00000 0.00325 -0.00178 0.00145 1.92283 A11 1.84368 0.00064 0.00226 0.01096 0.01322 1.85690 A12 1.97723 -0.00045 -0.00336 -0.00635 -0.00967 1.96756 A13 1.89016 -0.00010 -0.00001 0.00128 0.00134 1.89150 A14 1.92120 0.00043 -0.00242 0.00893 0.00643 1.92762 A15 1.90704 -0.00052 0.00055 -0.01288 -0.01236 1.89467 A16 1.92137 0.00000 0.00325 -0.00179 0.00145 1.92282 A17 1.84368 0.00064 0.00226 0.01097 0.01322 1.85690 A18 1.97723 -0.00045 -0.00337 -0.00635 -0.00967 1.96756 A19 1.91421 -0.00048 -0.00111 -0.00172 -0.00287 1.91134 A20 1.93523 0.00021 0.00294 0.00003 0.00305 1.93829 A21 1.94924 0.00002 -0.00070 -0.00572 -0.00643 1.94281 A22 1.88860 0.00016 -0.00432 0.00582 0.00149 1.89009 A23 1.90383 0.00040 0.00114 0.00270 0.00383 1.90766 A24 1.87118 -0.00029 0.00195 -0.00066 0.00128 1.87246 A25 2.05626 -0.00067 0.00069 -0.00752 -0.00676 2.04949 A26 2.05623 -0.00067 0.00069 -0.00752 -0.00676 2.04947 A27 1.91554 -0.00067 0.00336 -0.00149 0.00188 1.91741 A28 1.90766 0.00056 -0.00079 0.00249 0.00168 1.90935 A29 1.97505 0.00056 0.00345 0.00340 0.00684 1.98189 A30 1.96275 -0.00056 -0.00635 -0.01006 -0.01643 1.94632 A31 1.86764 0.00054 0.00168 0.00600 0.00775 1.87539 A32 1.83488 -0.00041 -0.00184 -0.00046 -0.00231 1.83257 A33 1.90766 0.00056 -0.00079 0.00250 0.00169 1.90935 A34 1.91554 -0.00067 0.00336 -0.00150 0.00187 1.91740 A35 1.97506 0.00056 0.00345 0.00340 0.00684 1.98190 A36 1.96275 -0.00056 -0.00635 -0.01006 -0.01643 1.94632 A37 1.83488 -0.00041 -0.00184 -0.00046 -0.00231 1.83257 A38 1.86764 0.00054 0.00168 0.00600 0.00776 1.87539 A39 2.13502 -0.00086 -0.00109 -0.00614 -0.00713 2.12789 A40 1.99742 -0.00007 -0.00078 0.00041 -0.00044 1.99699 A41 2.15067 0.00092 0.00163 0.00584 0.00758 2.15824 A42 1.99742 -0.00007 -0.00078 0.00041 -0.00044 1.99698 A43 2.13502 -0.00086 -0.00109 -0.00614 -0.00713 2.12789 A44 2.15066 0.00092 0.00163 0.00584 0.00758 2.15825 A45 1.91349 0.00035 0.00126 -0.00182 -0.00059 1.91290 A46 1.91350 0.00035 0.00126 -0.00182 -0.00059 1.91290 A47 1.89291 0.00007 0.00130 0.00083 0.00209 1.89500 A48 1.89791 0.00057 0.00084 0.00442 0.00524 1.90316 A49 1.92109 0.00031 0.00129 0.00530 0.00657 1.92766 A50 1.89791 0.00057 0.00084 0.00442 0.00524 1.90316 A51 1.92109 0.00031 0.00129 0.00530 0.00657 1.92766 A52 1.93220 -0.00179 -0.00548 -0.01989 -0.02534 1.90687 A53 1.01672 0.00065 0.00293 -0.00051 0.00249 1.01921 A54 1.82132 -0.00064 -0.00751 0.00204 -0.00546 1.81586 A55 1.82133 -0.00064 -0.00751 0.00203 -0.00547 1.81586 D1 -1.06105 0.00034 -0.00160 0.00279 0.00118 -1.05987 D2 3.12081 0.00014 -0.00410 -0.00116 -0.00531 3.11550 D3 0.93909 0.00077 0.00137 0.00968 0.01101 0.95010 D4 1.05203 0.00041 -0.00130 0.00538 0.00409 1.05613 D5 -1.04929 0.00021 -0.00380 0.00143 -0.00240 -1.05169 D6 3.05218 0.00084 0.00167 0.01227 0.01392 3.06610 D7 3.08221 0.00036 -0.00076 0.00924 0.00851 3.09072 D8 0.98088 0.00016 -0.00326 0.00529 0.00202 0.98290 D9 -1.20083 0.00079 0.00221 0.01613 0.01834 -1.18250 D10 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D11 2.08472 0.00002 -0.00425 0.00613 0.00191 2.08664 D12 -2.11273 -0.00020 -0.00023 0.00152 0.00131 -2.11142 D13 -2.08468 -0.00002 0.00425 -0.00614 -0.00192 -2.08660 D14 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D15 2.08576 -0.00022 0.00402 -0.00461 -0.00061 2.08515 D16 2.11276 0.00020 0.00023 -0.00153 -0.00131 2.11145 D17 -2.08571 0.00022 -0.00402 0.00461 0.00060 -2.08511 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -1.44044 0.00039 -0.00534 0.00859 0.00327 -1.43718 D20 0.65956 0.00003 -0.00771 0.01019 0.00253 0.66209 D21 2.79150 -0.00001 -0.00545 0.00275 -0.00270 2.78879 D22 -3.06614 -0.00046 -0.00447 -0.01205 -0.01648 -3.08263 D23 1.05692 0.00031 0.00180 -0.00013 0.00170 1.05862 D24 -0.98136 0.00012 0.00252 -0.00325 -0.00073 -0.98209 D25 -0.96493 0.00001 -0.00550 -0.00142 -0.00690 -0.97183 D26 -3.12505 0.00078 0.00077 0.01050 0.01128 -3.11378 D27 1.11985 0.00059 0.00149 0.00738 0.00886 1.12871 D28 1.17566 -0.00015 -0.00628 -0.00337 -0.00960 1.16606 D29 -0.98447 0.00062 -0.00001 0.00855 0.00858 -0.97589 D30 -3.02275 0.00044 0.00071 0.00543 0.00616 -3.01659 D31 -0.98764 -0.00107 -0.00159 -0.01195 -0.01351 -1.00115 D32 2.16703 -0.00055 0.00613 -0.02129 -0.01508 2.15194 D33 1.04230 -0.00110 -0.00011 -0.01092 -0.01107 1.03122 D34 -2.08623 -0.00057 0.00761 -0.02025 -0.01264 -2.09887 D35 -3.13639 -0.00093 0.00341 -0.00951 -0.00617 3.14063 D36 0.01827 -0.00041 0.01114 -0.01884 -0.00774 0.01053 D37 1.06103 -0.00034 0.00159 -0.00277 -0.00116 1.05987 D38 -1.05206 -0.00041 0.00130 -0.00537 -0.00408 -1.05614 D39 -3.08223 -0.00036 0.00076 -0.00923 -0.00850 -3.09073 D40 -3.12083 -0.00014 0.00410 0.00117 0.00533 -3.11550 D41 1.04926 -0.00021 0.00380 -0.00142 0.00241 1.05168 D42 -0.98091 -0.00016 0.00326 -0.00528 -0.00200 -0.98291 D43 -0.93912 -0.00077 -0.00137 -0.00967 -0.01100 -0.95011 D44 -3.05221 -0.00084 -0.00167 -0.01227 -0.01391 -3.06612 D45 1.20081 -0.00079 -0.00221 -0.01613 -0.01833 1.18248 D46 -1.05691 -0.00031 -0.00179 0.00011 -0.00171 -1.05862 D47 3.06616 0.00046 0.00447 0.01203 0.01647 3.08263 D48 0.98137 -0.00012 -0.00252 0.00324 0.00072 0.98209 D49 3.12506 -0.00078 -0.00077 -0.01051 -0.01128 3.11377 D50 0.96494 -0.00001 0.00549 0.00141 0.00689 0.97184 D51 -1.11984 -0.00059 -0.00149 -0.00738 -0.00886 -1.12870 D52 0.98448 -0.00062 0.00001 -0.00856 -0.00859 0.97589 D53 -1.17564 0.00014 0.00628 0.00336 0.00959 -1.16605 D54 3.02276 -0.00044 -0.00071 -0.00544 -0.00616 3.01659 D55 -2.16702 0.00055 -0.00613 0.02129 0.01508 -2.15194 D56 0.98764 0.00107 0.00159 0.01195 0.01351 1.00115 D57 2.08622 0.00057 -0.00761 0.02025 0.01264 2.09887 D58 -1.04230 0.00110 0.00012 0.01091 0.01107 -1.03123 D59 -0.01827 0.00041 -0.01114 0.01884 0.00773 -0.01054 D60 3.13639 0.00093 -0.00341 0.00950 0.00616 -3.14063 D61 -0.65958 -0.00003 0.00771 -0.01019 -0.00253 -0.66211 D62 1.44043 -0.00039 0.00534 -0.00859 -0.00326 1.43716 D63 -2.79151 0.00001 0.00545 -0.00275 0.00271 -2.78881 D64 -0.71472 -0.00012 0.00885 -0.01127 -0.00242 -0.71714 D65 0.99916 -0.00040 0.00481 -0.01014 -0.00529 0.99388 D66 0.71473 0.00012 -0.00885 0.01127 0.00242 0.71715 D67 -0.99913 0.00040 -0.00481 0.01013 0.00527 -0.99386 D68 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D69 2.13201 -0.00084 -0.00048 -0.00691 -0.00739 2.12462 D70 -2.12519 -0.00072 -0.00261 -0.00509 -0.00769 -2.13288 D71 -2.13202 0.00084 0.00048 0.00692 0.00739 -2.12463 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D73 2.02598 0.00012 -0.00213 0.00182 -0.00030 2.02568 D74 2.12518 0.00072 0.00261 0.00510 0.00770 2.13287 D75 -2.02599 -0.00012 0.00213 -0.00182 0.00030 -2.02569 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 1.93122 0.00060 0.00009 -0.00319 -0.00309 1.92813 D78 -2.23987 0.00047 0.00778 0.00113 0.00895 -2.23093 D79 -0.14949 -0.00013 0.00036 -0.00779 -0.00742 -0.15692 D80 -1.93120 -0.00060 -0.00009 0.00318 0.00308 -1.92813 D81 0.14951 0.00013 -0.00036 0.00779 0.00742 0.15693 D82 2.23988 -0.00047 -0.00778 -0.00113 -0.00895 2.23094 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 3.12839 -0.00055 -0.00790 0.00933 0.00148 3.12987 D85 -3.12839 0.00055 0.00790 -0.00934 -0.00148 -3.12987 D86 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D87 0.24851 0.00025 -0.00026 0.01330 0.01307 0.26158 D88 2.30966 0.00129 0.00197 0.02153 0.02352 2.33318 D89 -1.85412 -0.00036 -0.00345 0.00312 -0.00032 -1.85444 D90 -0.24851 -0.00025 0.00026 -0.01330 -0.01307 -0.26159 D91 -2.30967 -0.00129 -0.00197 -0.02152 -0.02352 -2.33319 D92 1.85411 0.00036 0.00345 -0.00311 0.00032 1.85443 D93 0.51636 -0.00001 0.00114 0.00380 0.00499 0.52135 D94 1.56917 0.00048 0.00212 0.00387 0.00598 1.57515 D95 -1.56919 -0.00048 -0.00212 -0.00386 -0.00597 -1.57515 D96 -0.51638 0.00001 -0.00114 -0.00379 -0.00498 -0.52136 D97 2.61518 -0.00024 -0.00049 -0.00003 -0.00049 2.61469 D98 -2.61519 0.00024 0.00049 0.00005 0.00050 -2.61469 Item Value Threshold Converged? Maximum Force 0.003272 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.037821 0.001800 NO RMS Displacement 0.008283 0.001200 NO Predicted change in Energy=-4.425811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703501 -0.776354 1.416854 2 6 0 0.787628 -1.295016 -0.044708 3 6 0 0.787595 1.295023 -0.044567 4 6 0 0.703490 0.776200 1.416939 5 1 0 -0.211770 -1.169289 1.868394 6 1 0 1.545465 -1.173923 1.990547 7 1 0 -0.211775 1.169078 1.868542 8 1 0 1.545459 1.173715 1.990660 9 6 0 -0.457091 -0.778540 -0.820514 10 1 0 -0.453477 -1.179752 -1.838398 11 6 0 -0.457103 0.778620 -0.820422 12 1 0 -0.453487 1.179952 -1.838259 13 1 0 0.815305 2.388104 -0.060870 14 1 0 0.815360 -2.388094 -0.061133 15 6 0 1.993269 0.670264 -0.708116 16 1 0 2.780144 1.272287 -1.153226 17 6 0 1.993288 -0.670156 -0.708188 18 1 0 2.780179 -1.272111 -1.153364 19 8 0 -1.698335 -1.148150 -0.218891 20 8 0 -1.698356 1.148139 -0.218765 21 6 0 -2.326280 -0.000041 0.316882 22 1 0 -3.383808 -0.000034 0.022661 23 1 0 -2.254910 -0.000100 1.418177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553143 0.000000 3 C 2.536420 2.590039 0.000000 4 C 1.552554 2.536420 1.553142 0.000000 5 H 1.093622 2.162074 3.275819 2.196916 0.000000 6 H 1.093657 2.175142 3.288123 2.200211 1.761481 7 H 2.196921 3.275835 2.162080 1.093622 2.338367 8 H 2.200209 3.288110 2.175137 1.093658 2.931292 9 C 2.520475 1.554975 2.539882 2.961479 2.728203 10 H 3.478217 2.184250 3.298879 3.970080 3.714679 11 C 2.961478 2.539892 1.554959 2.520469 3.329305 12 H 3.970078 3.298887 2.184229 3.478207 4.395070 13 H 3.494276 3.683259 1.093553 2.189670 4.175163 14 H 2.189672 1.093553 3.683259 3.494277 2.502710 15 C 2.876057 2.399168 1.511380 2.488094 3.858051 16 H 3.887762 3.433654 2.280328 3.341309 4.903370 17 C 2.488098 1.511380 2.399170 2.876054 3.427855 18 H 3.341315 2.280329 3.433657 3.887759 4.253628 19 O 2.929626 2.496382 3.489890 3.485373 2.562632 20 O 3.485375 3.489902 2.496372 2.929629 3.454945 21 C 3.315445 3.391774 3.391763 3.315446 2.871495 22 H 4.387772 4.368340 4.368328 4.387773 3.851716 23 H 3.058556 3.615782 3.615771 3.058557 2.396689 6 7 8 9 10 6 H 0.000000 7 H 2.931285 0.000000 8 H 2.347638 1.761479 0.000000 9 C 3.473992 3.329327 3.965376 0.000000 10 H 4.319331 4.395092 4.918967 1.094108 0.000000 11 C 3.965381 2.728218 3.473980 1.557159 2.207149 12 H 4.918972 3.714690 4.319311 2.207149 2.359704 13 H 4.174863 2.502708 2.493319 3.496238 4.183182 14 H 2.493322 4.175180 4.174852 2.187797 2.495738 15 C 3.299142 3.427857 2.781616 2.848847 3.269046 16 H 4.170334 4.253624 3.379080 3.846594 4.115612 17 C 2.781636 3.858060 3.299120 2.455345 2.742940 18 H 3.379102 4.903377 4.170310 3.291552 3.306710 19 O 3.924859 3.454965 4.560194 1.428023 2.042909 20 O 4.560197 2.562657 3.924863 2.369584 3.097097 21 C 4.378306 2.871519 4.378310 2.322412 3.089392 22 H 5.435837 3.851739 5.435842 3.143674 3.666349 23 H 4.018496 2.396707 4.018505 2.974871 3.904103 11 12 13 14 15 11 C 0.000000 12 H 1.094108 0.000000 13 H 2.187780 2.495711 0.000000 14 H 3.496249 4.183193 4.776198 0.000000 15 C 2.455336 2.742922 2.181169 3.340601 0.000000 16 H 3.291540 3.306686 2.509758 4.295513 1.086153 17 C 2.848853 3.269047 3.340602 2.181170 1.340421 18 H 3.846601 4.115615 4.295514 2.509761 2.142497 19 O 2.369586 3.097105 4.341479 2.807315 4.144142 20 O 1.428021 2.042908 2.807300 4.341493 3.754454 21 C 2.322411 3.089396 3.964276 3.964290 4.489814 22 H 3.143675 3.666356 4.831431 4.831446 5.467750 23 H 2.974868 3.904103 4.161408 4.161422 4.797659 16 17 18 19 20 16 H 0.000000 17 C 2.142496 0.000000 18 H 2.544398 1.086153 0.000000 19 O 5.175739 3.754460 4.576647 0.000000 20 O 4.576636 4.144148 5.175747 2.296288 0.000000 21 C 5.464029 4.489821 5.464038 1.414044 1.414044 22 H 6.402798 5.467757 6.402808 2.053615 2.053615 23 H 5.795071 4.797664 5.795080 2.075520 2.075520 21 22 23 21 C 0.000000 22 H 1.097694 0.000000 23 H 1.103605 1.794959 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.695057 0.776285 1.435247 2 6 0 -0.806399 1.295021 -0.024469 3 6 0 -0.806384 -1.295019 -0.024457 4 6 0 -0.695056 -0.776269 1.435253 5 1 0 0.228473 1.169191 1.869674 6 1 0 -1.526181 1.173831 2.024548 7 1 0 0.228462 -1.169177 1.869704 8 1 0 -1.526192 -1.173807 2.024544 9 6 0 0.423645 0.778574 -0.823358 10 1 0 0.401067 1.179838 -1.840979 11 6 0 0.423646 -0.778585 -0.823345 12 1 0 0.401061 -1.179866 -1.840958 13 1 0 -0.834401 -2.388098 -0.040296 14 1 0 -0.834423 2.388100 -0.040319 15 6 0 -2.024207 -0.670218 -0.665395 16 1 0 -2.819245 -1.272213 -1.095795 17 6 0 -2.024217 0.670203 -0.665399 18 1 0 -2.819261 1.272185 -1.095805 19 8 0 1.675886 1.148145 -0.244950 20 8 0 1.675891 -1.148143 -0.244939 21 6 0 2.313696 0.000005 0.278972 22 1 0 3.365558 0.000005 -0.034904 23 1 0 2.262859 0.000010 1.381405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0142175 1.1791303 1.0791498 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.6148875230 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.93D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000399 -0.000001 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601481524 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0092 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 -0.000682491 -0.000011038 -0.000332824 2 6 -0.001339218 -0.000698763 -0.000161066 3 6 -0.001334969 0.000701249 -0.000157549 4 6 -0.000681146 0.000011339 -0.000331713 5 1 0.000369397 -0.000418368 0.000922446 6 1 -0.000002665 0.000134558 -0.000149112 7 1 0.000369174 0.000417682 0.000921798 8 1 -0.000002617 -0.000134516 -0.000149031 9 6 0.000367926 0.001369186 0.001212394 10 1 0.000495181 -0.000602551 0.000099775 11 6 0.000364854 -0.001372111 0.001208306 12 1 0.000494232 0.000602063 0.000099336 13 1 -0.000352338 -0.000069336 -0.000569061 14 1 -0.000352862 0.000069620 -0.000569273 15 6 0.000465963 -0.001772078 -0.001259046 16 1 0.000169377 0.000213789 0.000689705 17 6 0.000464749 0.001772434 -0.001258627 18 1 0.000169375 -0.000213714 0.000689747 19 8 0.000223298 0.000507049 -0.000069658 20 8 0.000222460 -0.000506630 -0.000069103 21 6 0.000249170 0.000000187 -0.000452526 22 1 -0.000209280 -0.000000032 0.000278413 23 1 0.000532430 -0.000000019 -0.000593329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772434 RMS 0.000658153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001363805 RMS 0.000274369 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -5.18D-04 DEPred=-4.43D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.4000D+00 3.2603D-01 Trust test= 1.17D+00 RLast= 1.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01054 0.01279 0.01770 0.01809 0.02101 Eigenvalues --- 0.02106 0.02248 0.02632 0.02790 0.03060 Eigenvalues --- 0.03519 0.03826 0.03962 0.04397 0.04630 Eigenvalues --- 0.05066 0.05097 0.05209 0.05515 0.05531 Eigenvalues --- 0.05670 0.06273 0.06386 0.06466 0.07021 Eigenvalues --- 0.07077 0.07233 0.07298 0.07483 0.07996 Eigenvalues --- 0.08543 0.09100 0.10201 0.11781 0.12996 Eigenvalues --- 0.14368 0.15399 0.15998 0.18525 0.20178 Eigenvalues --- 0.21124 0.24674 0.25088 0.26791 0.29894 Eigenvalues --- 0.31319 0.31898 0.32586 0.32862 0.33208 Eigenvalues --- 0.33747 0.34861 0.34909 0.35356 0.35363 Eigenvalues --- 0.36175 0.36716 0.36801 0.38177 0.38849 Eigenvalues --- 0.40167 0.42581 0.45595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-4.52147830D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19424 -0.19424 Iteration 1 RMS(Cart)= 0.00680153 RMS(Int)= 0.00007044 Iteration 2 RMS(Cart)= 0.00006430 RMS(Int)= 0.00002908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93501 0.00019 0.00224 0.00046 0.00271 2.93772 R2 2.93390 0.00023 0.00246 0.00111 0.00355 2.93745 R3 2.06665 -0.00006 -0.00038 -0.00022 -0.00057 2.06607 R4 2.06671 -0.00013 -0.00020 -0.00039 -0.00060 2.06612 R5 2.93848 -0.00136 -0.00326 -0.00457 -0.00786 2.93061 R6 2.06652 -0.00007 -0.00004 -0.00015 -0.00018 2.06633 R7 2.85609 0.00093 0.00173 0.00308 0.00482 2.86092 R8 2.93501 0.00019 0.00224 0.00046 0.00271 2.93772 R9 2.93845 -0.00136 -0.00327 -0.00448 -0.00778 2.93066 R10 2.06652 -0.00007 -0.00004 -0.00014 -0.00018 2.06633 R11 2.85610 0.00093 0.00173 0.00308 0.00482 2.86091 R12 2.06665 -0.00006 -0.00038 -0.00022 -0.00057 2.06607 R13 2.06671 -0.00013 -0.00020 -0.00039 -0.00060 2.06612 R14 4.52909 -0.00015 0.00264 0.00337 0.00604 4.53513 R15 4.52912 -0.00015 0.00264 0.00339 0.00606 4.53518 R16 2.06757 0.00013 0.00100 0.00040 0.00140 2.06896 R17 2.94260 -0.00055 0.00123 -0.00807 -0.00687 2.93573 R18 2.69857 -0.00036 -0.00119 0.00059 -0.00063 2.69794 R19 2.06756 0.00013 0.00101 0.00040 0.00140 2.06897 R20 2.69857 -0.00036 -0.00119 0.00059 -0.00063 2.69794 R21 2.05253 -0.00004 0.00000 -0.00014 -0.00014 2.05239 R22 2.53303 -0.00113 -0.00011 -0.00178 -0.00186 2.53117 R23 2.05253 -0.00004 0.00000 -0.00014 -0.00014 2.05239 R24 2.67216 -0.00046 -0.00146 -0.00155 -0.00304 2.66912 R25 2.67216 -0.00046 -0.00146 -0.00156 -0.00304 2.66912 R26 2.07434 0.00013 0.00114 0.00003 0.00117 2.07551 R27 2.08551 -0.00015 0.00209 -0.00212 -0.00005 2.08547 A1 1.91134 -0.00012 -0.00056 0.00030 -0.00028 1.91105 A2 1.89008 0.00012 0.00029 0.00910 0.00946 1.89954 A3 1.90767 0.00000 0.00074 -0.00364 -0.00293 1.90474 A4 1.93828 0.00016 0.00059 -0.00117 -0.00067 1.93761 A5 1.94282 0.00001 -0.00125 -0.00190 -0.00313 1.93969 A6 1.87246 -0.00016 0.00025 -0.00246 -0.00221 1.87026 A7 1.89149 -0.00001 0.00026 0.00174 0.00203 1.89352 A8 1.92763 0.00011 0.00125 0.00499 0.00623 1.93385 A9 1.89468 0.00003 -0.00240 -0.00348 -0.00591 1.88877 A10 1.92283 0.00001 0.00028 -0.00390 -0.00364 1.91919 A11 1.85690 -0.00013 0.00257 -0.00148 0.00109 1.85799 A12 1.96756 -0.00002 -0.00188 0.00191 0.00004 1.96760 A13 1.89150 -0.00001 0.00026 0.00173 0.00202 1.89352 A14 1.92762 0.00011 0.00125 0.00499 0.00623 1.93386 A15 1.89467 0.00003 -0.00240 -0.00348 -0.00590 1.88877 A16 1.92282 0.00001 0.00028 -0.00388 -0.00363 1.91920 A17 1.85690 -0.00013 0.00257 -0.00150 0.00108 1.85798 A18 1.96756 -0.00002 -0.00188 0.00191 0.00004 1.96760 A19 1.91134 -0.00012 -0.00056 0.00029 -0.00028 1.91105 A20 1.93829 0.00016 0.00059 -0.00118 -0.00068 1.93761 A21 1.94281 0.00001 -0.00125 -0.00190 -0.00313 1.93969 A22 1.89009 0.00012 0.00029 0.00909 0.00946 1.89954 A23 1.90766 -0.00001 0.00074 -0.00363 -0.00292 1.90474 A24 1.87246 -0.00016 0.00025 -0.00246 -0.00220 1.87026 A25 2.04949 -0.00047 -0.00131 -0.00961 -0.01099 2.03850 A26 2.04947 -0.00047 -0.00131 -0.00961 -0.01099 2.03848 A27 1.91741 -0.00054 0.00036 -0.00740 -0.00704 1.91037 A28 1.90935 0.00021 0.00033 0.00255 0.00287 1.91222 A29 1.98189 0.00006 0.00133 -0.00199 -0.00068 1.98121 A30 1.94632 0.00024 -0.00319 0.00822 0.00504 1.95136 A31 1.87539 0.00009 0.00151 -0.00142 0.00006 1.87546 A32 1.83257 -0.00003 -0.00045 0.00069 0.00025 1.83282 A33 1.90935 0.00021 0.00033 0.00254 0.00287 1.91222 A34 1.91740 -0.00054 0.00036 -0.00738 -0.00703 1.91037 A35 1.98190 0.00006 0.00133 -0.00199 -0.00069 1.98121 A36 1.94632 0.00024 -0.00319 0.00822 0.00504 1.95136 A37 1.83257 -0.00003 -0.00045 0.00070 0.00025 1.83282 A38 1.87539 0.00009 0.00151 -0.00142 0.00006 1.87546 A39 2.12789 -0.00029 -0.00138 -0.00137 -0.00285 2.12505 A40 1.99699 0.00001 -0.00008 0.00043 0.00032 1.99730 A41 2.15824 0.00028 0.00147 0.00117 0.00255 2.16079 A42 1.99698 0.00001 -0.00009 0.00044 0.00032 1.99731 A43 2.12789 -0.00029 -0.00138 -0.00138 -0.00285 2.12504 A44 2.15825 0.00028 0.00147 0.00116 0.00255 2.16079 A45 1.91290 0.00009 -0.00011 -0.00057 -0.00071 1.91219 A46 1.91290 0.00009 -0.00012 -0.00057 -0.00071 1.91219 A47 1.89500 -0.00010 0.00041 -0.00104 -0.00062 1.89437 A48 1.90316 0.00016 0.00102 0.00091 0.00192 1.90508 A49 1.92766 -0.00002 0.00128 -0.00117 0.00009 1.92775 A50 1.90316 0.00016 0.00102 0.00091 0.00192 1.90508 A51 1.92766 -0.00002 0.00128 -0.00117 0.00009 1.92775 A52 1.90687 -0.00017 -0.00492 0.00159 -0.00332 1.90355 A53 1.01921 0.00024 0.00048 -0.00174 -0.00135 1.01785 A54 1.81586 0.00008 -0.00106 0.00964 0.00862 1.82448 A55 1.81586 0.00008 -0.00106 0.00964 0.00862 1.82449 D1 -1.05987 0.00018 0.00023 0.00426 0.00450 -1.05537 D2 3.11550 0.00011 -0.00103 0.00492 0.00388 3.11937 D3 0.95010 0.00004 0.00214 0.00161 0.00375 0.95385 D4 1.05613 0.00037 0.00079 0.00861 0.00937 1.06550 D5 -1.05169 0.00030 -0.00047 0.00926 0.00875 -1.04294 D6 3.06610 0.00024 0.00270 0.00595 0.00863 3.07472 D7 3.09072 0.00024 0.00165 0.00876 0.01041 3.10113 D8 0.98290 0.00017 0.00039 0.00941 0.00978 0.99268 D9 -1.18250 0.00011 0.00356 0.00610 0.00966 -1.17284 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 2.08664 0.00017 0.00037 0.01073 0.01114 2.09778 D12 -2.11142 0.00008 0.00025 0.00558 0.00586 -2.10556 D13 -2.08660 -0.00017 -0.00037 -0.01075 -0.01116 -2.09776 D14 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D15 2.08515 -0.00009 -0.00012 -0.00516 -0.00530 2.07985 D16 2.11145 -0.00008 -0.00026 -0.00560 -0.00587 2.10558 D17 -2.08511 0.00009 0.00012 0.00514 0.00527 -2.07984 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 -1.43718 0.00017 0.00063 0.01004 0.01062 -1.42656 D20 0.66209 0.00019 0.00049 0.01550 0.01595 0.67803 D21 2.78879 0.00020 -0.00053 0.01085 0.01027 2.79907 D22 -3.08263 0.00012 -0.00320 0.00426 0.00105 -3.08158 D23 1.05862 0.00003 0.00033 -0.00285 -0.00252 1.05609 D24 -0.98209 -0.00011 -0.00014 -0.00419 -0.00434 -0.98642 D25 -0.97183 0.00025 -0.00134 0.00910 0.00775 -0.96409 D26 -3.11378 0.00016 0.00219 0.00200 0.00417 -3.10960 D27 1.12871 0.00002 0.00172 0.00065 0.00236 1.13107 D28 1.16606 0.00015 -0.00186 0.00823 0.00636 1.17241 D29 -0.97589 0.00006 0.00167 0.00112 0.00278 -0.97310 D30 -3.01659 -0.00008 0.00120 -0.00023 0.00097 -3.01562 D31 -1.00115 -0.00012 -0.00262 -0.00194 -0.00458 -1.00572 D32 2.15194 -0.00028 -0.00293 -0.02302 -0.02592 2.12602 D33 1.03122 -0.00018 -0.00215 -0.00241 -0.00457 1.02665 D34 -2.09887 -0.00034 -0.00246 -0.02349 -0.02592 -2.12479 D35 3.14063 -0.00027 -0.00120 -0.00708 -0.00832 3.13231 D36 0.01053 -0.00042 -0.00150 -0.02816 -0.02966 -0.01913 D37 1.05987 -0.00018 -0.00023 -0.00429 -0.00452 1.05535 D38 -1.05614 -0.00037 -0.00079 -0.00861 -0.00938 -1.06552 D39 -3.09073 -0.00024 -0.00165 -0.00877 -0.01042 -3.10115 D40 -3.11550 -0.00011 0.00104 -0.00493 -0.00389 -3.11939 D41 1.05168 -0.00030 0.00047 -0.00926 -0.00875 1.04293 D42 -0.98291 -0.00017 -0.00039 -0.00941 -0.00979 -0.99270 D43 -0.95011 -0.00004 -0.00214 -0.00161 -0.00375 -0.95387 D44 -3.06612 -0.00024 -0.00270 -0.00594 -0.00861 -3.07474 D45 1.18248 -0.00011 -0.00356 -0.00609 -0.00965 1.17282 D46 -1.05862 -0.00003 -0.00033 0.00286 0.00254 -1.05608 D47 3.08263 -0.00012 0.00320 -0.00425 -0.00104 3.08159 D48 0.98209 0.00011 0.00014 0.00420 0.00434 0.98643 D49 3.11377 -0.00016 -0.00219 -0.00199 -0.00417 3.10961 D50 0.97184 -0.00024 0.00134 -0.00910 -0.00774 0.96410 D51 -1.12870 -0.00002 -0.00172 -0.00065 -0.00236 -1.13106 D52 0.97589 -0.00006 -0.00167 -0.00111 -0.00278 0.97311 D53 -1.16605 -0.00015 0.00186 -0.00822 -0.00635 -1.17241 D54 3.01659 0.00008 -0.00120 0.00023 -0.00097 3.01562 D55 -2.15194 0.00028 0.00293 0.02301 0.02592 -2.12602 D56 1.00115 0.00012 0.00262 0.00195 0.00458 1.00573 D57 2.09887 0.00034 0.00246 0.02350 0.02593 2.12480 D58 -1.03123 0.00018 0.00215 0.00244 0.00460 -1.02664 D59 -0.01054 0.00042 0.00150 0.02816 0.02967 0.01913 D60 -3.14063 0.00027 0.00120 0.00710 0.00833 -3.13230 D61 -0.66211 -0.00019 -0.00049 -0.01547 -0.01592 -0.67803 D62 1.43716 -0.00017 -0.00063 -0.01002 -0.01060 1.42656 D63 -2.78881 -0.00020 0.00053 -0.01083 -0.01025 -2.79906 D64 -0.71714 -0.00022 -0.00047 -0.01730 -0.01775 -0.73489 D65 0.99388 -0.00013 -0.00103 -0.01181 -0.01279 0.98108 D66 0.71715 0.00022 0.00047 0.01729 0.01774 0.73489 D67 -0.99386 0.00013 0.00102 0.01180 0.01279 -0.98107 D68 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D69 2.12462 -0.00038 -0.00144 -0.00217 -0.00359 2.12103 D70 -2.13288 -0.00016 -0.00149 0.00059 -0.00088 -2.13376 D71 -2.12463 0.00038 0.00144 0.00217 0.00359 -2.12104 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02568 0.00021 -0.00006 0.00276 0.00271 2.02839 D74 2.13287 0.00016 0.00149 -0.00059 0.00088 2.13376 D75 -2.02569 -0.00021 0.00006 -0.00275 -0.00270 -2.02840 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.92813 0.00027 -0.00060 0.00083 0.00022 1.92835 D78 -2.23093 -0.00030 0.00174 -0.01079 -0.00905 -2.23998 D79 -0.15692 0.00001 -0.00144 -0.00164 -0.00308 -0.16000 D80 -1.92813 -0.00027 0.00060 -0.00083 -0.00022 -1.92834 D81 0.15693 -0.00001 0.00144 0.00163 0.00307 0.16000 D82 2.23094 0.00030 -0.00174 0.01078 0.00904 2.23998 D83 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D84 3.12987 0.00016 0.00029 0.02147 0.02180 -3.13152 D85 -3.12987 -0.00015 -0.00029 -0.02147 -0.02180 3.13152 D86 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D87 0.26158 -0.00003 0.00254 0.00253 0.00507 0.26665 D88 2.33318 0.00019 0.00457 0.00355 0.00813 2.34131 D89 -1.85444 0.00007 -0.00006 0.00536 0.00531 -1.84913 D90 -0.26159 0.00003 -0.00254 -0.00252 -0.00507 -0.26665 D91 -2.33319 -0.00019 -0.00457 -0.00355 -0.00812 -2.34131 D92 1.85443 -0.00007 0.00006 -0.00536 -0.00530 1.84913 D93 0.52135 -0.00021 0.00097 -0.00191 -0.00091 0.52045 D94 1.57515 0.00006 0.00116 -0.00091 0.00024 1.57539 D95 -1.57515 -0.00006 -0.00116 0.00091 -0.00024 -1.57540 D96 -0.52136 0.00021 -0.00097 0.00190 0.00090 -0.52045 D97 2.61469 -0.00014 -0.00009 -0.00050 -0.00058 2.61412 D98 -2.61469 0.00013 0.00010 0.00049 0.00057 -2.61413 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.038171 0.001800 NO RMS Displacement 0.006821 0.001200 NO Predicted change in Energy=-1.117519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702746 -0.777290 1.414372 2 6 0 0.781190 -1.296010 -0.049010 3 6 0 0.781178 1.296034 -0.048857 4 6 0 0.702744 0.777143 1.414464 5 1 0 -0.205590 -1.169431 1.879665 6 1 0 1.551079 -1.171560 1.980301 7 1 0 -0.205590 1.169226 1.879810 8 1 0 1.551080 1.171349 1.980434 9 6 0 -0.458885 -0.776725 -0.822043 10 1 0 -0.451549 -1.183347 -1.838556 11 6 0 -0.458904 0.776798 -0.821962 12 1 0 -0.451575 1.183525 -1.838434 13 1 0 0.805180 2.388970 -0.072559 14 1 0 0.805209 -2.388942 -0.072838 15 6 0 1.991187 0.669778 -0.708909 16 1 0 2.787768 1.274055 -1.133027 17 6 0 1.991191 -0.669661 -0.708989 18 1 0 2.787780 -1.273881 -1.133175 19 8 0 -1.700328 -1.146592 -0.221787 20 8 0 -1.700358 1.146573 -0.221671 21 6 0 -2.325654 -0.000045 0.316151 22 1 0 -3.385965 -0.000044 0.029741 23 1 0 -2.249646 -0.000100 1.417111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554577 0.000000 3 C 2.538870 2.592044 0.000000 4 C 1.554432 2.538872 1.554577 0.000000 5 H 1.093319 2.170149 3.281985 2.197870 0.000000 6 H 1.093341 2.174010 3.286222 2.199383 1.759551 7 H 2.197869 3.281992 2.170150 1.093319 2.338657 8 H 2.199385 3.286219 2.174010 1.093341 2.928361 9 C 2.520107 1.550814 2.536120 2.960718 2.741825 10 H 3.475459 2.175963 3.296964 3.969641 3.726373 11 C 2.960711 2.536104 1.550840 2.520125 3.339276 12 H 3.969634 3.296944 2.175989 3.475478 4.406946 13 H 3.499522 3.685133 1.093456 2.195386 4.182708 14 H 2.195385 1.093456 3.685133 3.499523 2.514198 15 C 2.874440 2.400808 1.513931 2.486026 3.861247 16 H 3.878734 3.436086 2.280857 3.329258 4.899707 17 C 2.486028 1.513932 2.400805 2.874437 3.431727 18 H 3.329259 2.280857 3.436082 3.878729 4.248339 19 O 2.930556 2.492009 3.486288 3.486090 2.578926 20 O 3.486085 3.486273 2.492032 2.930582 3.466095 21 C 3.313820 3.386052 3.386068 3.313836 2.882136 22 H 4.386214 4.364735 4.364755 4.386231 3.860631 23 H 3.052973 3.607611 3.607620 3.052986 2.399886 6 7 8 9 10 6 H 0.000000 7 H 2.928355 0.000000 8 H 2.342910 1.759551 0.000000 9 C 3.471165 3.339295 3.960913 0.000000 10 H 4.312114 4.406965 4.913228 1.094849 0.000000 11 C 3.960911 2.741850 3.471187 1.553523 2.208096 12 H 4.913226 3.726400 4.312138 2.208095 2.366872 13 H 4.177078 2.514195 2.500750 3.490159 4.178465 14 H 2.500744 4.182715 4.177071 2.181396 2.480052 15 C 3.288780 3.431726 2.770891 2.847459 3.267588 16 H 4.147680 4.248338 3.351655 3.852684 4.126715 17 C 2.770900 3.861248 3.288771 2.455019 2.739850 18 H 3.351662 4.899706 4.147667 3.299213 3.316476 19 O 3.927016 3.466116 4.560075 1.427687 2.043219 20 O 4.560073 2.578966 3.927051 2.366596 3.098769 21 C 4.378459 2.882168 4.378478 2.320246 3.091154 22 H 5.436133 3.860665 5.436155 3.145881 3.674445 23 H 4.016841 2.399912 4.016858 2.970485 3.902896 11 12 13 14 15 11 C 0.000000 12 H 1.094849 0.000000 13 H 2.181425 2.480090 0.000000 14 H 3.490140 4.178439 4.777912 0.000000 15 C 2.455032 2.739863 2.183387 3.341691 0.000000 16 H 3.299229 3.316495 2.509639 4.297917 1.086080 17 C 2.847451 3.267576 3.341690 2.183385 1.339438 18 H 3.852674 4.126700 4.297917 2.509635 2.142982 19 O 2.366595 3.098770 4.335901 2.800595 4.142918 20 O 1.427687 2.043220 2.800625 4.335883 3.753963 21 C 2.320246 3.091156 3.957349 3.957328 4.487151 22 H 3.145881 3.674447 4.825303 4.825277 5.468824 23 H 2.970484 3.902897 4.154363 4.154353 4.790967 16 17 18 19 20 16 H 0.000000 17 C 2.142983 0.000000 18 H 2.547936 1.086080 0.000000 19 O 5.180048 3.753950 4.581478 0.000000 20 O 4.581495 4.142912 5.180040 2.293165 0.000000 21 C 5.465394 4.487143 5.465383 1.412438 1.412438 22 H 6.410175 5.468814 6.410161 2.054072 2.054072 23 H 5.788110 4.790962 5.788104 2.074170 2.074171 21 22 23 21 C 0.000000 22 H 1.098313 0.000000 23 H 1.103581 1.793326 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.697392 0.777212 1.433745 2 6 0 -0.801626 1.296021 -0.027994 3 6 0 -0.801651 -1.296023 -0.027997 4 6 0 -0.697413 -0.777221 1.433744 5 1 0 0.219015 1.169312 1.882969 6 1 0 -1.535606 1.171460 2.014572 7 1 0 0.218981 -1.169345 1.882974 8 1 0 -1.535641 -1.171449 2.014564 9 6 0 0.424615 0.776765 -0.822809 10 1 0 0.399358 1.183450 -1.839010 11 6 0 0.424611 -0.776757 -0.822823 12 1 0 0.399350 -1.183423 -1.839032 13 1 0 -0.826084 -2.388957 -0.051338 14 1 0 -0.826044 2.388956 -0.051329 15 6 0 -2.023104 -0.669709 -0.666568 16 1 0 -2.827050 -1.273949 -1.076608 17 6 0 -2.023089 0.669730 -0.666568 18 1 0 -2.827025 1.273986 -1.076602 19 8 0 1.676456 1.146579 -0.244519 20 8 0 1.676453 -1.146586 -0.244542 21 6 0 2.311155 -0.000010 0.282236 22 1 0 3.366250 -0.000009 -0.022829 23 1 0 2.254577 -0.000020 1.384366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0159403 1.1800676 1.0797956 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8346232926 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.89D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000525 0.000003 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601605940 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0092 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 0.000059265 0.000446201 -0.000510120 2 6 -0.000039690 0.000271017 0.000516542 3 6 -0.000046957 -0.000274774 0.000511281 4 6 0.000057998 -0.000446133 -0.000511011 5 1 -0.000062858 -0.000622875 0.000272243 6 1 0.000142031 0.000013155 0.000071449 7 1 -0.000062885 0.000622803 0.000272287 8 1 0.000141919 -0.000013218 0.000071415 9 6 -0.000096336 -0.000244480 -0.000243155 10 1 -0.000026399 0.000132358 0.000191781 11 6 -0.000090188 0.000248723 -0.000238014 12 1 -0.000025576 -0.000131785 0.000192755 13 1 -0.000030251 -0.000070732 0.000029687 14 1 -0.000029356 0.000070212 0.000030351 15 6 -0.000052843 -0.000199941 -0.000188601 16 1 0.000051130 0.000048173 0.000153994 17 6 -0.000051334 0.000199720 -0.000188225 18 1 0.000051065 -0.000048365 0.000153788 19 8 0.000005891 -0.000385667 -0.000329149 20 8 0.000007195 0.000385649 -0.000329274 21 6 -0.000709717 -0.000000156 0.000453613 22 1 0.000193623 0.000000018 0.000009953 23 1 0.000614272 0.000000098 -0.000393592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709717 RMS 0.000268540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313031 RMS 0.000105345 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.24D-04 DEPred=-1.12D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.4000D+00 3.1770D-01 Trust test= 1.11D+00 RLast= 1.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01029 0.01057 0.01745 0.01767 0.02106 Eigenvalues --- 0.02145 0.02260 0.02630 0.02877 0.02977 Eigenvalues --- 0.03510 0.03784 0.03973 0.04401 0.04642 Eigenvalues --- 0.05061 0.05087 0.05289 0.05522 0.05533 Eigenvalues --- 0.05659 0.06174 0.06364 0.06469 0.06888 Eigenvalues --- 0.07073 0.07254 0.07321 0.07472 0.08003 Eigenvalues --- 0.08573 0.09481 0.10283 0.11799 0.13068 Eigenvalues --- 0.14399 0.15329 0.15999 0.18521 0.21087 Eigenvalues --- 0.21269 0.25103 0.25132 0.26815 0.29983 Eigenvalues --- 0.31379 0.32488 0.32586 0.32807 0.33293 Eigenvalues --- 0.33968 0.34861 0.34918 0.35356 0.35369 Eigenvalues --- 0.36634 0.36801 0.37013 0.38276 0.38842 Eigenvalues --- 0.40158 0.43121 0.45586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-6.06547287D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11587 -0.10803 -0.00784 Iteration 1 RMS(Cart)= 0.00304751 RMS(Int)= 0.00001126 Iteration 2 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93772 -0.00031 0.00040 -0.00134 -0.00093 2.93679 R2 2.93745 -0.00012 0.00051 -0.00033 0.00017 2.93762 R3 2.06607 0.00026 -0.00008 0.00071 0.00063 2.06670 R4 2.06612 0.00014 -0.00008 0.00051 0.00043 2.06655 R5 2.93061 0.00017 -0.00104 0.00085 -0.00020 2.93041 R6 2.06633 -0.00007 -0.00002 -0.00025 -0.00028 2.06606 R7 2.86092 -0.00005 0.00063 0.00009 0.00072 2.86164 R8 2.93772 -0.00030 0.00040 -0.00134 -0.00093 2.93680 R9 2.93066 0.00017 -0.00103 0.00071 -0.00033 2.93033 R10 2.06633 -0.00007 -0.00002 -0.00026 -0.00028 2.06605 R11 2.86091 -0.00005 0.00063 0.00009 0.00072 2.86164 R12 2.06607 0.00026 -0.00008 0.00070 0.00063 2.06670 R13 2.06612 0.00014 -0.00008 0.00051 0.00043 2.06655 R14 4.53513 0.00008 0.00081 0.00270 0.00351 4.53864 R15 4.53518 0.00008 0.00081 0.00265 0.00347 4.53865 R16 2.06896 -0.00023 0.00020 -0.00068 -0.00048 2.06849 R17 2.93573 0.00016 -0.00075 -0.00192 -0.00268 2.93306 R18 2.69794 -0.00007 -0.00012 0.00058 0.00046 2.69839 R19 2.06897 -0.00023 0.00020 -0.00068 -0.00048 2.06849 R20 2.69794 -0.00007 -0.00012 0.00058 0.00045 2.69839 R21 2.05239 0.00000 -0.00002 0.00001 -0.00001 2.05238 R22 2.53117 -0.00031 -0.00022 -0.00020 -0.00041 2.53076 R23 2.05239 0.00000 -0.00002 0.00001 -0.00001 2.05239 R24 2.66912 0.00027 -0.00041 0.00126 0.00084 2.66996 R25 2.66912 0.00027 -0.00041 0.00126 0.00084 2.66996 R26 2.07551 -0.00019 0.00018 -0.00069 -0.00051 2.07500 R27 2.08547 -0.00014 0.00008 -0.00047 -0.00039 2.08508 A1 1.91105 0.00000 -0.00006 -0.00043 -0.00049 1.91056 A2 1.89954 -0.00007 0.00111 -0.00031 0.00082 1.90036 A3 1.90474 0.00002 -0.00031 -0.00036 -0.00068 1.90406 A4 1.93761 0.00014 -0.00005 0.00196 0.00189 1.93950 A5 1.93969 -0.00006 -0.00041 -0.00072 -0.00113 1.93856 A6 1.87026 -0.00004 -0.00025 -0.00016 -0.00040 1.86985 A7 1.89352 0.00016 0.00025 0.00275 0.00300 1.89652 A8 1.93385 -0.00003 0.00077 -0.00092 -0.00015 1.93370 A9 1.88877 -0.00008 -0.00078 -0.00183 -0.00262 1.88615 A10 1.91919 -0.00005 -0.00041 -0.00014 -0.00056 1.91863 A11 1.85799 0.00002 0.00023 0.00080 0.00103 1.85902 A12 1.96760 -0.00002 -0.00007 -0.00046 -0.00053 1.96706 A13 1.89352 0.00016 0.00024 0.00277 0.00302 1.89653 A14 1.93386 -0.00003 0.00077 -0.00093 -0.00015 1.93370 A15 1.88877 -0.00008 -0.00078 -0.00183 -0.00262 1.88615 A16 1.91920 -0.00005 -0.00041 -0.00017 -0.00058 1.91862 A17 1.85798 0.00003 0.00023 0.00082 0.00105 1.85904 A18 1.96760 -0.00002 -0.00007 -0.00047 -0.00054 1.96706 A19 1.91105 0.00000 -0.00006 -0.00043 -0.00049 1.91056 A20 1.93761 0.00014 -0.00005 0.00197 0.00189 1.93950 A21 1.93969 -0.00006 -0.00041 -0.00073 -0.00114 1.93855 A22 1.89954 -0.00007 0.00111 -0.00030 0.00083 1.90037 A23 1.90474 0.00002 -0.00031 -0.00036 -0.00068 1.90406 A24 1.87026 -0.00004 -0.00025 -0.00016 -0.00041 1.86985 A25 2.03850 -0.00028 -0.00133 -0.00464 -0.00597 2.03253 A26 2.03848 -0.00027 -0.00133 -0.00463 -0.00597 2.03251 A27 1.91037 0.00008 -0.00080 0.00077 -0.00003 1.91034 A28 1.91222 -0.00011 0.00035 -0.00041 -0.00006 1.91216 A29 1.98121 -0.00002 -0.00003 0.00104 0.00101 1.98223 A30 1.95136 0.00000 0.00046 -0.00170 -0.00124 1.95012 A31 1.87546 -0.00004 0.00007 -0.00047 -0.00040 1.87505 A32 1.83282 0.00010 0.00001 0.00070 0.00071 1.83353 A33 1.91222 -0.00011 0.00035 -0.00039 -0.00005 1.91217 A34 1.91037 0.00008 -0.00080 0.00075 -0.00005 1.91033 A35 1.98121 -0.00002 -0.00003 0.00104 0.00101 1.98223 A36 1.95136 0.00000 0.00046 -0.00170 -0.00124 1.95012 A37 1.83282 0.00009 0.00001 0.00070 0.00071 1.83353 A38 1.87546 -0.00004 0.00007 -0.00047 -0.00040 1.87505 A39 2.12505 -0.00006 -0.00039 0.00007 -0.00034 2.12471 A40 1.99730 0.00001 0.00003 -0.00066 -0.00064 1.99667 A41 2.16079 0.00005 0.00035 0.00055 0.00088 2.16167 A42 1.99731 0.00001 0.00003 -0.00067 -0.00065 1.99666 A43 2.12504 -0.00006 -0.00039 0.00007 -0.00034 2.12471 A44 2.16079 0.00005 0.00035 0.00055 0.00088 2.16168 A45 1.91219 -0.00016 -0.00009 -0.00163 -0.00173 1.91046 A46 1.91219 -0.00016 -0.00009 -0.00163 -0.00173 1.91047 A47 1.89437 0.00012 -0.00006 -0.00002 -0.00008 1.89429 A48 1.90508 -0.00004 0.00026 -0.00018 0.00008 1.90517 A49 1.92775 -0.00010 0.00006 -0.00007 -0.00001 1.92774 A50 1.90508 -0.00004 0.00026 -0.00018 0.00008 1.90516 A51 1.92775 -0.00010 0.00006 -0.00008 -0.00001 1.92774 A52 1.90355 0.00015 -0.00058 0.00052 -0.00006 1.90349 A53 1.01785 0.00014 -0.00014 0.00130 0.00114 1.01899 A54 1.82448 0.00024 0.00096 0.00503 0.00599 1.83047 A55 1.82449 0.00024 0.00096 0.00502 0.00598 1.83046 D1 -1.05537 -0.00003 0.00053 0.00093 0.00147 -1.05390 D2 3.11937 -0.00006 0.00041 -0.00009 0.00032 3.11969 D3 0.95385 0.00004 0.00052 0.00234 0.00286 0.95672 D4 1.06550 0.00010 0.00112 0.00288 0.00399 1.06949 D5 -1.04294 0.00007 0.00100 0.00186 0.00284 -1.04010 D6 3.07472 0.00017 0.00111 0.00429 0.00539 3.08011 D7 3.10113 0.00003 0.00127 0.00232 0.00359 3.10472 D8 0.99268 0.00000 0.00115 0.00130 0.00245 0.99513 D9 -1.17284 0.00010 0.00126 0.00373 0.00499 -1.16784 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 2.09778 0.00000 0.00131 0.00060 0.00191 2.09969 D12 -2.10556 0.00001 0.00069 0.00120 0.00190 -2.10367 D13 -2.09776 0.00000 -0.00131 -0.00058 -0.00190 -2.09966 D14 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 D15 2.07985 0.00000 -0.00062 0.00062 0.00000 2.07985 D16 2.10558 -0.00001 -0.00069 -0.00120 -0.00189 2.10369 D17 -2.07984 0.00000 0.00062 -0.00060 0.00002 -2.07982 D18 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D19 -1.42656 -0.00001 0.00126 0.00164 0.00289 -1.42367 D20 0.67803 0.00004 0.00187 0.00213 0.00399 0.68202 D21 2.79907 0.00003 0.00117 0.00231 0.00347 2.80254 D22 -3.08158 -0.00006 -0.00001 -0.00279 -0.00280 -3.08437 D23 1.05609 -0.00004 -0.00028 -0.00091 -0.00119 1.05491 D24 -0.98642 -0.00007 -0.00051 -0.00216 -0.00267 -0.98909 D25 -0.96409 -0.00002 0.00084 -0.00228 -0.00144 -0.96552 D26 -3.10960 0.00000 0.00057 -0.00040 0.00017 -3.10943 D27 1.13107 -0.00003 0.00034 -0.00165 -0.00130 1.12976 D28 1.17241 -0.00006 0.00066 -0.00243 -0.00177 1.17064 D29 -0.97310 -0.00004 0.00039 -0.00055 -0.00016 -0.97326 D30 -3.01562 -0.00007 0.00016 -0.00180 -0.00164 -3.01726 D31 -1.00572 -0.00005 -0.00064 -0.00238 -0.00302 -1.00874 D32 2.12602 -0.00015 -0.00312 -0.00747 -0.01059 2.11544 D33 1.02665 0.00011 -0.00062 0.00032 -0.00030 1.02636 D34 -2.12479 0.00001 -0.00310 -0.00476 -0.00786 -2.13265 D35 3.13231 0.00006 -0.00101 0.00040 -0.00062 3.13169 D36 -0.01913 -0.00004 -0.00350 -0.00468 -0.00818 -0.02731 D37 1.05535 0.00003 -0.00053 -0.00089 -0.00143 1.05392 D38 -1.06552 -0.00010 -0.00112 -0.00285 -0.00397 -1.06949 D39 -3.10115 -0.00003 -0.00127 -0.00229 -0.00356 -3.10471 D40 -3.11939 0.00006 -0.00041 0.00011 -0.00030 -3.11969 D41 1.04293 -0.00007 -0.00099 -0.00186 -0.00284 1.04009 D42 -0.99270 0.00000 -0.00115 -0.00129 -0.00244 -0.99514 D43 -0.95387 -0.00004 -0.00052 -0.00233 -0.00286 -0.95672 D44 -3.07474 -0.00017 -0.00111 -0.00430 -0.00540 -3.08013 D45 1.17282 -0.00010 -0.00126 -0.00373 -0.00499 1.16783 D46 -1.05608 0.00004 0.00028 0.00088 0.00117 -1.05492 D47 3.08159 0.00005 0.00001 0.00276 0.00277 3.08436 D48 0.98643 0.00007 0.00051 0.00214 0.00265 0.98908 D49 3.10961 0.00000 -0.00057 0.00038 -0.00019 3.10942 D50 0.96410 0.00002 -0.00084 0.00226 0.00142 0.96551 D51 -1.13106 0.00003 -0.00034 0.00164 0.00130 -1.12977 D52 0.97311 0.00004 -0.00039 0.00054 0.00015 0.97326 D53 -1.17241 0.00006 -0.00066 0.00242 0.00176 -1.17065 D54 3.01562 0.00007 -0.00016 0.00180 0.00164 3.01726 D55 -2.12602 0.00015 0.00312 0.00747 0.01059 -2.11543 D56 1.00573 0.00005 0.00064 0.00237 0.00300 1.00873 D57 2.12480 -0.00001 0.00310 0.00474 0.00784 2.13263 D58 -1.02664 -0.00011 0.00062 -0.00037 0.00025 -1.02639 D59 0.01913 0.00004 0.00350 0.00468 0.00818 0.02731 D60 -3.13230 -0.00006 0.00101 -0.00043 0.00059 -3.13171 D61 -0.67803 -0.00004 -0.00186 -0.00216 -0.00402 -0.68205 D62 1.42656 0.00001 -0.00125 -0.00166 -0.00290 1.42366 D63 -2.79906 -0.00003 -0.00117 -0.00234 -0.00349 -2.80256 D64 -0.73489 -0.00003 -0.00208 -0.00204 -0.00412 -0.73901 D65 0.98108 0.00014 -0.00152 0.00119 -0.00032 0.98076 D66 0.73489 0.00003 0.00207 0.00206 0.00413 0.73901 D67 -0.98107 -0.00014 0.00152 -0.00120 0.00030 -0.98077 D68 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D69 2.12103 0.00003 -0.00047 -0.00043 -0.00090 2.12013 D70 -2.13376 0.00003 -0.00016 -0.00143 -0.00159 -2.13535 D71 -2.12104 -0.00003 0.00047 0.00044 0.00091 -2.12012 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02839 0.00000 0.00031 -0.00100 -0.00068 2.02771 D74 2.13376 -0.00003 0.00016 0.00144 0.00160 2.13536 D75 -2.02840 0.00000 -0.00031 0.00100 0.00069 -2.02771 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.92835 -0.00011 0.00000 -0.00311 -0.00311 1.92524 D78 -2.23998 -0.00005 -0.00098 -0.00182 -0.00280 -2.24277 D79 -0.16000 -0.00002 -0.00041 -0.00365 -0.00406 -0.16406 D80 -1.92834 0.00011 0.00000 0.00309 0.00309 -1.92525 D81 0.16000 0.00002 0.00041 0.00365 0.00406 0.16406 D82 2.23998 0.00005 0.00098 0.00182 0.00279 2.24278 D83 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D84 -3.13152 0.00010 0.00254 0.00521 0.00776 -3.12375 D85 3.13152 -0.00010 -0.00254 -0.00522 -0.00777 3.12375 D86 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D87 0.26665 0.00006 0.00069 0.00612 0.00681 0.27347 D88 2.34131 0.00006 0.00113 0.00579 0.00692 2.34822 D89 -1.84913 0.00016 0.00061 0.00628 0.00689 -1.84224 D90 -0.26665 -0.00006 -0.00069 -0.00612 -0.00681 -0.27347 D91 -2.34131 -0.00006 -0.00113 -0.00579 -0.00692 -2.34823 D92 1.84913 -0.00016 -0.00061 -0.00627 -0.00688 1.84224 D93 0.52045 -0.00010 -0.00007 -0.00149 -0.00156 0.51889 D94 1.57539 0.00012 0.00007 0.00139 0.00147 1.57686 D95 -1.57540 -0.00012 -0.00008 -0.00136 -0.00144 -1.57684 D96 -0.52045 0.00010 0.00007 0.00151 0.00158 -0.51888 D97 2.61412 -0.00011 -0.00007 -0.00142 -0.00150 2.61262 D98 -2.61413 0.00011 0.00007 0.00145 0.00152 -2.61260 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.016251 0.001800 NO RMS Displacement 0.003050 0.001200 NO Predicted change in Energy=-1.436711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704058 -0.777340 1.413785 2 6 0 0.778575 -1.295189 -0.049587 3 6 0 0.778531 1.295185 -0.049455 4 6 0 0.704037 0.777182 1.413864 5 1 0 -0.201748 -1.171533 1.883037 6 1 0 1.555525 -1.170523 1.976198 7 1 0 -0.201768 1.171309 1.883174 8 1 0 1.555503 1.170325 1.976307 9 6 0 -0.460921 -0.776010 -0.823408 10 1 0 -0.451987 -1.181263 -1.840184 11 6 0 -0.460927 0.776096 -0.823309 12 1 0 -0.451995 1.181481 -1.840032 13 1 0 0.802165 2.387972 -0.073603 14 1 0 0.802236 -2.387973 -0.073851 15 6 0 1.990214 0.669660 -0.708002 16 1 0 2.790225 1.274736 -1.124445 17 6 0 1.990241 -0.669560 -0.708067 18 1 0 2.790271 -1.274567 -1.124576 19 8 0 -1.703694 -1.146911 -0.225975 20 8 0 -1.703702 1.146911 -0.225829 21 6 0 -2.326761 -0.000037 0.315044 22 1 0 -3.388154 -0.000023 0.033713 23 1 0 -2.245638 -0.000106 1.415433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554085 0.000000 3 C 2.538106 2.590374 0.000000 4 C 1.554522 2.538103 1.554085 0.000000 5 H 1.093650 2.170567 3.283318 2.199559 0.000000 6 H 1.093571 2.173246 3.284313 2.198819 1.759741 7 H 2.199564 3.283329 2.170572 1.093651 2.342843 8 H 2.198815 3.284299 2.173243 1.093571 2.929323 9 C 2.522342 1.550708 2.534777 2.962249 2.747445 10 H 3.476767 2.175660 3.294492 3.969978 3.731633 11 C 2.962253 2.534804 1.550664 2.522318 3.344360 12 H 3.969983 3.294523 2.175612 3.476738 4.411410 13 H 3.498735 3.683315 1.093309 2.194728 4.184060 14 H 2.194730 1.093310 3.683316 3.498735 2.513389 15 C 2.872279 2.400460 1.514313 2.483572 3.861111 16 H 3.873722 3.436069 2.280995 3.323064 4.897049 17 C 2.483574 1.514312 2.400466 2.872277 3.430833 18 H 3.323070 2.280996 3.436075 3.873722 4.243645 19 O 2.936438 2.492942 3.486608 3.491186 2.589282 20 O 3.491187 3.486633 2.492904 2.936410 3.475394 21 C 3.316217 3.384300 3.384272 3.316205 2.889063 22 H 4.388055 4.364176 4.364143 4.388040 3.865956 23 H 3.050378 3.601304 3.601288 3.050371 2.401746 6 7 8 9 10 6 H 0.000000 7 H 2.929320 0.000000 8 H 2.340849 1.759738 0.000000 9 C 3.472677 3.344368 3.961387 0.000000 10 H 4.312191 4.411417 4.911780 1.094597 0.000000 11 C 3.961394 2.747436 3.472643 1.552106 2.205759 12 H 4.911789 3.731618 4.312147 2.205759 2.362744 13 H 4.175180 2.513389 2.500462 3.488320 4.175302 14 H 2.500466 4.184072 4.175170 2.180786 2.479749 15 C 3.283316 3.430835 2.764987 2.848042 3.266818 16 H 4.137363 4.243642 3.339177 3.855663 4.129910 17 C 2.765000 3.861118 3.283297 2.456182 2.740074 18 H 3.339195 4.897057 4.137345 3.302954 3.321601 19 O 3.933527 3.475404 4.565303 1.427928 2.042944 20 O 4.565302 2.589265 3.933493 2.366269 3.097309 21 C 4.381964 2.889061 4.381953 2.319389 3.091129 22 H 5.439052 3.865951 5.439038 3.147302 3.678029 23 H 4.016612 2.401749 4.016611 2.966421 3.900174 11 12 13 14 15 11 C 0.000000 12 H 1.094597 0.000000 13 H 2.180735 2.479679 0.000000 14 H 3.488352 4.175343 4.775945 0.000000 15 C 2.456159 2.740043 2.183237 3.341042 0.000000 16 H 3.302925 3.321559 2.509174 4.297823 1.086075 17 C 2.848057 3.266835 3.341044 2.183238 1.339220 18 H 3.855680 4.129931 4.297826 2.509178 2.143278 19 O 2.366270 3.097312 4.335660 2.800547 4.144544 20 O 1.427927 2.042943 2.800496 4.335692 3.755699 21 C 2.319390 3.091130 3.955226 3.955262 4.486802 22 H 3.147302 3.678030 4.824190 4.824236 5.470418 23 H 2.966420 3.900174 4.148403 4.148423 4.785395 16 17 18 19 20 16 H 0.000000 17 C 2.143276 0.000000 18 H 2.549303 1.086075 0.000000 19 O 5.183333 3.755720 4.584703 0.000000 20 O 4.584674 4.144555 5.183347 2.293822 0.000000 21 C 5.466327 4.486817 5.466346 1.412881 1.412882 22 H 6.413947 5.470435 6.413971 2.054312 2.054312 23 H 5.782398 4.785405 5.782411 2.074388 2.074387 21 22 23 21 C 0.000000 22 H 1.098045 0.000000 23 H 1.103375 1.792901 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.703222 0.777271 1.432532 2 6 0 -0.800121 1.295189 -0.029505 3 6 0 -0.800081 -1.295185 -0.029497 4 6 0 -0.703204 -0.777251 1.432536 5 1 0 0.209660 1.171440 1.887887 6 1 0 -1.545982 1.170429 2.007927 7 1 0 0.209676 -1.171403 1.887912 8 1 0 -1.545965 -1.170420 2.007923 9 6 0 0.427388 0.776045 -0.822225 10 1 0 0.402898 1.181347 -1.838726 11 6 0 0.427391 -0.776061 -0.822200 12 1 0 0.402902 -1.181397 -1.838687 13 1 0 -0.824085 -2.387970 -0.053332 14 1 0 -0.824147 2.387975 -0.053351 15 6 0 -2.021698 -0.669625 -0.669396 16 1 0 -2.827990 -1.274680 -1.073578 17 6 0 -2.021723 0.669594 -0.669397 18 1 0 -2.828030 1.274623 -1.073586 19 8 0 1.679159 1.146915 -0.243861 20 8 0 1.679163 -1.146907 -0.243825 21 6 0 2.310428 0.000014 0.287506 22 1 0 3.367392 0.000011 -0.010033 23 1 0 2.246152 0.000030 1.389007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0165405 1.1791469 1.0791608 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7623967535 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.89D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000007 0.001016 -0.000005 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.601623282 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0092 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 -0.000194042 0.000417894 -0.000215835 2 6 0.000243667 0.000012707 0.000209715 3 6 0.000255771 -0.000006467 0.000218819 4 6 -0.000191426 -0.000417428 -0.000214171 5 1 -0.000006957 -0.000400387 0.000189226 6 1 -0.000018009 -0.000008468 0.000018673 7 1 -0.000007224 0.000399794 0.000188654 8 1 -0.000017918 0.000008614 0.000018689 9 6 -0.000048321 -0.000688608 -0.000091440 10 1 0.000005197 -0.000068625 0.000107930 11 6 -0.000058403 0.000681452 -0.000100483 12 1 0.000003394 0.000067476 0.000106432 13 1 -0.000017354 0.000043561 0.000039207 14 1 -0.000019080 -0.000042710 0.000038095 15 6 -0.000103517 0.000031522 -0.000066538 16 1 -0.000013806 0.000014479 -0.000022281 17 6 -0.000106464 -0.000031035 -0.000066811 18 1 -0.000013632 -0.000014215 -0.000022047 19 8 0.000040379 0.000015198 -0.000211603 20 8 0.000038073 -0.000015184 -0.000210937 21 6 -0.000517406 0.000000586 0.000453386 22 1 0.000124292 -0.000000049 -0.000085914 23 1 0.000622787 -0.000000108 -0.000280765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688608 RMS 0.000215968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564601 RMS 0.000077549 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.73D-05 DEPred=-1.44D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 2.4000D+00 1.2101D-01 Trust test= 1.21D+00 RLast= 4.03D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00914 0.01059 0.01698 0.01767 0.02106 Eigenvalues --- 0.02112 0.02266 0.02631 0.02868 0.02980 Eigenvalues --- 0.03505 0.03733 0.03975 0.04404 0.04740 Eigenvalues --- 0.05053 0.05084 0.05267 0.05534 0.05547 Eigenvalues --- 0.05659 0.05999 0.06361 0.06471 0.06669 Eigenvalues --- 0.07070 0.07307 0.07449 0.07473 0.07996 Eigenvalues --- 0.08545 0.09789 0.10189 0.11791 0.13074 Eigenvalues --- 0.14411 0.15222 0.15996 0.18517 0.21055 Eigenvalues --- 0.22200 0.25075 0.25160 0.26817 0.29964 Eigenvalues --- 0.31270 0.32104 0.32586 0.32792 0.33467 Eigenvalues --- 0.33855 0.34861 0.34939 0.35356 0.35367 Eigenvalues --- 0.36439 0.36610 0.36801 0.37996 0.38831 Eigenvalues --- 0.40148 0.42807 0.46639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.16992457D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21643 -0.14656 -0.10168 0.03181 Iteration 1 RMS(Cart)= 0.00147807 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93679 -0.00002 -0.00038 0.00002 -0.00036 2.93644 R2 2.93762 -0.00002 -0.00012 -0.00005 -0.00017 2.93745 R3 2.06670 0.00009 0.00016 0.00017 0.00032 2.06702 R4 2.06655 0.00000 0.00009 0.00005 0.00014 2.06668 R5 2.93041 0.00000 -0.00006 0.00014 0.00007 2.93049 R6 2.06606 0.00004 -0.00007 0.00009 0.00003 2.06608 R7 2.86164 -0.00004 0.00021 0.00028 0.00049 2.86213 R8 2.93680 -0.00002 -0.00038 0.00002 -0.00036 2.93643 R9 2.93033 0.00002 -0.00008 0.00036 0.00027 2.93060 R10 2.06605 0.00004 -0.00007 0.00010 0.00003 2.06608 R11 2.86164 -0.00004 0.00021 0.00028 0.00049 2.86212 R12 2.06670 0.00009 0.00016 0.00017 0.00032 2.06702 R13 2.06655 0.00000 0.00009 0.00005 0.00014 2.06668 R14 4.53864 -0.00002 0.00075 -0.00342 -0.00267 4.53598 R15 4.53865 -0.00002 0.00074 -0.00336 -0.00261 4.53603 R16 2.06849 -0.00007 -0.00017 -0.00006 -0.00023 2.06826 R17 2.93306 0.00056 -0.00126 0.00227 0.00101 2.93406 R18 2.69839 -0.00013 0.00025 -0.00041 -0.00016 2.69824 R19 2.06849 -0.00007 -0.00017 -0.00006 -0.00023 2.06826 R20 2.69839 -0.00013 0.00025 -0.00040 -0.00015 2.69824 R21 2.05238 0.00001 -0.00001 0.00002 0.00001 2.05240 R22 2.53076 0.00008 -0.00020 0.00006 -0.00014 2.53062 R23 2.05239 0.00001 -0.00001 0.00002 0.00001 2.05240 R24 2.66996 0.00010 0.00021 0.00016 0.00036 2.67032 R25 2.66996 0.00010 0.00021 0.00015 0.00036 2.67032 R26 2.07500 -0.00010 -0.00021 -0.00012 -0.00033 2.07467 R27 2.08508 -0.00014 -0.00043 0.00023 -0.00020 2.08488 A1 1.91056 0.00004 -0.00003 0.00016 0.00013 1.91069 A2 1.90036 -0.00003 0.00079 -0.00040 0.00039 1.90076 A3 1.90406 -0.00002 -0.00047 -0.00021 -0.00069 1.90337 A4 1.93950 0.00010 0.00026 0.00224 0.00249 1.94199 A5 1.93856 -0.00005 -0.00026 -0.00089 -0.00115 1.93741 A6 1.86985 -0.00005 -0.00028 -0.00094 -0.00122 1.86864 A7 1.89652 0.00002 0.00075 0.00017 0.00092 1.89744 A8 1.93370 -0.00001 0.00020 0.00008 0.00028 1.93398 A9 1.88615 0.00005 -0.00059 0.00048 -0.00010 1.88605 A10 1.91863 -0.00001 -0.00042 -0.00012 -0.00054 1.91809 A11 1.85902 -0.00008 -0.00012 -0.00060 -0.00072 1.85830 A12 1.96706 0.00003 0.00020 -0.00002 0.00017 1.96723 A13 1.89653 0.00002 0.00075 0.00015 0.00090 1.89743 A14 1.93370 -0.00001 0.00020 0.00008 0.00029 1.93399 A15 1.88615 0.00005 -0.00059 0.00049 -0.00010 1.88605 A16 1.91862 -0.00001 -0.00043 -0.00008 -0.00050 1.91811 A17 1.85904 -0.00009 -0.00012 -0.00064 -0.00075 1.85828 A18 1.96706 0.00003 0.00019 -0.00002 0.00018 1.96724 A19 1.91056 0.00004 -0.00003 0.00015 0.00012 1.91069 A20 1.93950 0.00010 0.00027 0.00223 0.00248 1.94198 A21 1.93855 -0.00005 -0.00026 -0.00088 -0.00113 1.93742 A22 1.90037 -0.00003 0.00079 -0.00041 0.00038 1.90075 A23 1.90406 -0.00002 -0.00047 -0.00021 -0.00068 1.90338 A24 1.86985 -0.00005 -0.00028 -0.00093 -0.00121 1.86864 A25 2.03253 -0.00021 -0.00185 -0.00340 -0.00524 2.02728 A26 2.03251 -0.00022 -0.00184 -0.00340 -0.00524 2.02727 A27 1.91034 -0.00001 -0.00056 -0.00033 -0.00089 1.90945 A28 1.91216 -0.00007 0.00013 -0.00028 -0.00014 1.91202 A29 1.98223 0.00006 -0.00005 0.00059 0.00054 1.98277 A30 1.95012 0.00008 0.00061 0.00047 0.00108 1.95120 A31 1.87505 -0.00001 -0.00033 0.00005 -0.00028 1.87477 A32 1.83353 -0.00004 0.00024 -0.00047 -0.00023 1.83330 A33 1.91217 -0.00007 0.00014 -0.00030 -0.00016 1.91201 A34 1.91033 -0.00001 -0.00056 -0.00030 -0.00086 1.90947 A35 1.98223 0.00006 -0.00005 0.00059 0.00054 1.98277 A36 1.95012 0.00008 0.00061 0.00047 0.00108 1.95119 A37 1.83353 -0.00004 0.00024 -0.00047 -0.00023 1.83330 A38 1.87505 -0.00001 -0.00033 0.00005 -0.00028 1.87477 A39 2.12471 -0.00003 -0.00005 -0.00048 -0.00055 2.12416 A40 1.99667 0.00003 -0.00010 0.00010 -0.00001 1.99666 A41 2.16167 0.00000 0.00013 0.00038 0.00049 2.16216 A42 1.99666 0.00003 -0.00010 0.00011 0.00001 1.99667 A43 2.12471 -0.00003 -0.00005 -0.00049 -0.00055 2.12416 A44 2.16168 0.00000 0.00013 0.00037 0.00048 2.16215 A45 1.91046 0.00000 -0.00040 0.00007 -0.00034 1.91012 A46 1.91047 0.00000 -0.00040 0.00007 -0.00034 1.91012 A47 1.89429 0.00007 -0.00013 -0.00041 -0.00054 1.89376 A48 1.90517 -0.00005 -0.00001 -0.00042 -0.00044 1.90473 A49 1.92774 -0.00007 -0.00021 0.00036 0.00016 1.92790 A50 1.90516 -0.00005 -0.00001 -0.00042 -0.00044 1.90473 A51 1.92774 -0.00007 -0.00021 0.00037 0.00016 1.92790 A52 1.90349 0.00017 0.00056 0.00050 0.00106 1.90455 A53 1.01899 0.00012 0.00007 0.00303 0.00308 1.02207 A54 1.83047 0.00018 0.00207 0.00215 0.00422 1.83469 A55 1.83046 0.00018 0.00207 0.00217 0.00424 1.83470 D1 -1.05390 -0.00004 0.00059 -0.00019 0.00041 -1.05350 D2 3.11969 -0.00004 0.00051 -0.00021 0.00031 3.12000 D3 0.95672 -0.00010 0.00053 -0.00056 -0.00002 0.95670 D4 1.06949 0.00009 0.00139 0.00241 0.00379 1.07328 D5 -1.04010 0.00010 0.00130 0.00239 0.00369 -1.03641 D6 3.08011 0.00003 0.00133 0.00204 0.00337 3.08348 D7 3.10472 0.00001 0.00123 0.00094 0.00217 3.10689 D8 0.99513 0.00001 0.00115 0.00092 0.00207 0.99720 D9 -1.16784 -0.00005 0.00117 0.00057 0.00175 -1.16610 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.09969 0.00005 0.00113 0.00099 0.00213 2.10182 D12 -2.10367 0.00002 0.00078 0.00071 0.00149 -2.10218 D13 -2.09966 -0.00006 -0.00113 -0.00103 -0.00217 -2.10183 D14 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D15 2.07985 -0.00003 -0.00035 -0.00032 -0.00067 2.07918 D16 2.10369 -0.00003 -0.00078 -0.00073 -0.00151 2.10217 D17 -2.07982 0.00003 0.00035 0.00026 0.00062 -2.07920 D18 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D19 -1.42367 -0.00006 0.00126 -0.00248 -0.00122 -1.42489 D20 0.68202 0.00004 0.00190 -0.00114 0.00076 0.68278 D21 2.80254 0.00000 0.00156 -0.00149 0.00006 2.80259 D22 -3.08437 0.00003 -0.00001 0.00009 0.00008 -3.08429 D23 1.05491 -0.00003 -0.00049 -0.00010 -0.00059 1.05431 D24 -0.98909 0.00004 -0.00086 0.00031 -0.00055 -0.98963 D25 -0.96552 0.00002 0.00045 0.00023 0.00068 -0.96485 D26 -3.10943 -0.00003 -0.00003 0.00003 0.00000 -3.10943 D27 1.12976 0.00003 -0.00040 0.00045 0.00005 1.12981 D28 1.17064 0.00000 0.00037 -0.00024 0.00012 1.17077 D29 -0.97326 -0.00006 -0.00011 -0.00043 -0.00055 -0.97381 D30 -3.01726 0.00001 -0.00048 -0.00002 -0.00051 -3.01776 D31 -1.00874 0.00012 -0.00054 0.00065 0.00010 -1.00864 D32 2.11544 0.00005 -0.00362 0.00009 -0.00354 2.11190 D33 1.02636 0.00013 -0.00003 0.00078 0.00075 1.02711 D34 -2.13265 0.00006 -0.00311 0.00022 -0.00289 -2.13553 D35 3.13169 0.00008 -0.00052 0.00022 -0.00029 3.13140 D36 -0.02731 0.00001 -0.00360 -0.00034 -0.00393 -0.03124 D37 1.05392 0.00004 -0.00059 0.00013 -0.00046 1.05346 D38 -1.06949 -0.00009 -0.00138 -0.00244 -0.00382 -1.07331 D39 -3.10471 -0.00001 -0.00123 -0.00098 -0.00221 -3.10692 D40 -3.11969 0.00004 -0.00051 0.00019 -0.00033 -3.12001 D41 1.04009 -0.00009 -0.00130 -0.00238 -0.00368 1.03640 D42 -0.99514 -0.00001 -0.00115 -0.00093 -0.00207 -0.99721 D43 -0.95672 0.00010 -0.00053 0.00055 0.00001 -0.95671 D44 -3.08013 -0.00003 -0.00133 -0.00202 -0.00335 -3.08348 D45 1.16783 0.00005 -0.00117 -0.00056 -0.00174 1.16609 D46 -1.05492 0.00003 0.00048 0.00013 0.00062 -1.05430 D47 3.08436 -0.00003 0.00000 -0.00006 -0.00005 3.08431 D48 0.98908 -0.00004 0.00085 -0.00029 0.00056 0.98964 D49 3.10942 0.00003 0.00003 -0.00001 0.00002 3.10944 D50 0.96551 -0.00002 -0.00045 -0.00020 -0.00066 0.96486 D51 -1.12977 -0.00003 0.00040 -0.00044 -0.00004 -1.12981 D52 0.97326 0.00006 0.00011 0.00044 0.00056 0.97382 D53 -1.17065 0.00000 -0.00037 0.00025 -0.00011 -1.17076 D54 3.01726 -0.00001 0.00048 0.00002 0.00050 3.01776 D55 -2.11543 -0.00005 0.00362 -0.00010 0.00353 -2.11190 D56 1.00873 -0.00012 0.00054 -0.00062 -0.00007 1.00866 D57 2.13263 -0.00006 0.00311 -0.00018 0.00292 2.13556 D58 -1.02639 -0.00012 0.00002 -0.00070 -0.00068 -1.02707 D59 0.02731 -0.00001 0.00360 0.00034 0.00394 0.03125 D60 -3.13171 -0.00008 0.00051 -0.00018 0.00033 -3.13138 D61 -0.68205 -0.00004 -0.00190 0.00120 -0.00070 -0.68275 D62 1.42366 0.00006 -0.00127 0.00251 0.00125 1.42491 D63 -2.80256 0.00000 -0.00156 0.00154 -0.00002 -2.80257 D64 -0.73901 -0.00003 -0.00205 0.00132 -0.00074 -0.73974 D65 0.98076 0.00009 -0.00079 0.00317 0.00239 0.98315 D66 0.73901 0.00003 0.00206 -0.00134 0.00072 0.73973 D67 -0.98077 -0.00009 0.00079 -0.00316 -0.00238 -0.98315 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D69 2.12013 -0.00001 -0.00021 -0.00029 -0.00050 2.11963 D70 -2.13535 -0.00001 -0.00016 -0.00027 -0.00043 -2.13578 D71 -2.12012 0.00001 0.00021 0.00028 0.00049 -2.11963 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02771 0.00000 0.00005 0.00002 0.00007 2.02778 D74 2.13536 0.00001 0.00016 0.00026 0.00042 2.13578 D75 -2.02771 0.00000 -0.00005 -0.00002 -0.00007 -2.02777 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.92524 -0.00009 -0.00056 -0.00264 -0.00320 1.92204 D78 -2.24277 -0.00008 -0.00152 -0.00265 -0.00417 -2.24695 D79 -0.16406 -0.00001 -0.00086 -0.00232 -0.00318 -0.16724 D80 -1.92525 0.00009 0.00056 0.00267 0.00322 -1.92203 D81 0.16406 0.00001 0.00086 0.00232 0.00318 0.16724 D82 2.24278 0.00008 0.00152 0.00264 0.00417 2.24694 D83 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D84 -3.12375 0.00007 0.00316 0.00057 0.00372 -3.12003 D85 3.12375 -0.00007 -0.00316 -0.00056 -0.00372 3.12003 D86 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D87 0.27347 0.00003 0.00141 0.00388 0.00530 0.27876 D88 2.34822 -0.00001 0.00132 0.00289 0.00421 2.35243 D89 -1.84224 0.00012 0.00187 0.00347 0.00534 -1.83690 D90 -0.27347 -0.00003 -0.00141 -0.00388 -0.00529 -0.27876 D91 -2.34823 0.00001 -0.00132 -0.00289 -0.00421 -2.35243 D92 1.84224 -0.00012 -0.00187 -0.00347 -0.00534 1.83690 D93 0.51889 -0.00009 -0.00056 -0.00195 -0.00252 0.51637 D94 1.57686 0.00009 0.00014 0.00188 0.00203 1.57889 D95 -1.57684 -0.00009 -0.00014 -0.00191 -0.00206 -1.57890 D96 -0.51888 0.00009 0.00056 0.00192 0.00250 -0.51638 D97 2.61262 -0.00009 -0.00035 -0.00194 -0.00229 2.61032 D98 -2.61260 0.00009 0.00035 0.00190 0.00226 -2.61034 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.008952 0.001800 NO RMS Displacement 0.001478 0.001200 NO Predicted change in Energy=-6.745305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703363 -0.777285 1.413672 2 6 0 0.777539 -1.295241 -0.049478 3 6 0 0.777546 1.295279 -0.049316 4 6 0 0.703368 0.777145 1.413771 5 1 0 -0.200599 -1.174068 1.884692 6 1 0 1.556225 -1.169346 1.974894 7 1 0 -0.200599 1.173869 1.884832 8 1 0 1.556228 1.169136 1.975044 9 6 0 -0.461385 -0.776285 -0.824443 10 1 0 -0.451054 -1.182607 -1.840646 11 6 0 -0.461410 0.776354 -0.824370 12 1 0 -0.451095 1.182769 -1.840537 13 1 0 0.800868 2.388084 -0.073649 14 1 0 0.800871 -2.388042 -0.073941 15 6 0 1.989310 0.669634 -0.708195 16 1 0 2.790545 1.275137 -1.121668 17 6 0 1.989301 -0.669511 -0.708283 18 1 0 2.790537 -1.274966 -1.121827 19 8 0 -1.704934 -1.146857 -0.228622 20 8 0 -1.704972 1.146829 -0.228513 21 6 0 -2.326232 -0.000049 0.315066 22 1 0 -3.388230 -0.000053 0.036719 23 1 0 -2.240901 -0.000102 1.415030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553895 0.000000 3 C 2.537983 2.590520 0.000000 4 C 1.554430 2.537988 1.553894 0.000000 5 H 1.093821 2.170817 3.285548 2.201399 0.000000 6 H 1.093642 2.172621 3.283008 2.197965 1.759144 7 H 2.201395 3.285545 2.170814 1.093821 2.347937 8 H 2.197970 3.283017 2.172623 1.093642 2.930053 9 C 2.523053 1.550747 2.535182 2.963005 2.750572 10 H 3.476716 2.174950 3.295185 3.970460 3.733757 11 C 2.962993 2.535144 1.550808 2.523090 3.348310 12 H 3.970449 3.295142 2.175015 3.476756 4.415286 13 H 3.498741 3.683477 1.093324 2.194777 4.186521 14 H 2.194775 1.093324 3.683477 3.498743 2.512551 15 C 2.872203 2.400631 1.514571 2.483534 3.862382 16 H 3.872559 3.436368 2.280901 3.321558 4.897321 17 C 2.483535 1.514573 2.400623 2.872203 3.431291 18 H 3.321556 2.280900 3.436361 3.872556 4.242196 19 O 2.938301 2.493348 3.486959 3.492730 2.594197 20 O 3.492717 3.486921 2.493400 2.938344 3.480709 21 C 3.315038 3.382869 3.382910 3.315066 2.891429 22 H 4.386483 4.363321 4.363368 4.386512 3.867080 23 H 3.045112 3.596268 3.596295 3.045133 2.400335 6 7 8 9 10 6 H 0.000000 7 H 2.930050 0.000000 8 H 2.338482 1.759148 0.000000 9 C 3.472971 3.348325 3.961383 0.000000 10 H 4.311344 4.415302 4.911147 1.094474 0.000000 11 C 3.961373 2.750603 3.473019 1.552639 2.206910 12 H 4.911139 3.733792 4.311402 2.206909 2.365376 13 H 4.174015 2.512548 2.500709 3.488582 4.176053 14 H 2.500701 4.186519 4.174017 2.180435 2.478232 15 C 3.281520 3.431288 2.763483 2.847823 3.266285 16 H 4.133732 4.242197 3.335326 3.856387 4.131029 17 C 2.763481 3.862377 3.281527 2.455760 2.738768 18 H 3.335321 4.897314 4.133735 3.303349 3.321618 19 O 3.935880 3.480730 4.566744 1.427845 2.042575 20 O 4.566736 2.594243 3.935936 2.366435 3.097993 21 C 4.381296 2.891464 4.381326 2.319197 3.092220 22 H 5.437959 3.867119 5.437994 3.148105 3.681024 23 H 4.012324 2.400365 4.012346 2.963845 3.898884 11 12 13 14 15 11 C 0.000000 12 H 1.094474 0.000000 13 H 2.180505 2.478324 0.000000 14 H 3.488537 4.175999 4.776125 0.000000 15 C 2.455792 2.738810 2.183601 3.341264 0.000000 16 H 3.303390 3.321677 2.509145 4.298304 1.086081 17 C 2.847804 3.266263 3.341260 2.183599 1.339145 18 H 3.856365 4.131003 4.298301 2.509138 2.143484 19 O 2.366433 3.097989 4.335766 2.800630 4.144522 20 O 1.427846 2.042577 2.800702 4.335718 3.755733 21 C 2.319197 3.092219 3.953863 3.953808 4.485469 22 H 3.148104 3.681022 4.823269 4.823204 5.470038 23 H 2.963846 3.898885 4.143906 4.143871 4.780305 16 17 18 19 20 16 H 0.000000 17 C 2.143487 0.000000 18 H 2.550103 1.086081 0.000000 19 O 5.183910 3.755704 4.585138 0.000000 20 O 4.585179 4.144506 5.183889 2.293686 0.000000 21 C 5.465501 4.485448 5.465473 1.413072 1.413072 22 H 6.414455 5.470014 6.414421 2.054032 2.054032 23 H 5.777241 4.780291 5.777221 2.074584 2.074585 21 22 23 21 C 0.000000 22 H 1.097870 0.000000 23 H 1.103269 1.793351 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.704185 0.777197 1.432488 2 6 0 -0.799585 1.295258 -0.029394 3 6 0 -0.799645 -1.295262 -0.029415 4 6 0 -0.704222 -0.777234 1.432477 5 1 0 0.206530 1.173928 1.890361 6 1 0 -1.548799 1.169235 2.006061 7 1 0 0.206481 -1.174009 1.890335 8 1 0 -1.548850 -1.169247 2.006046 9 6 0 0.427945 0.776332 -0.822303 10 1 0 0.402870 1.182727 -1.838220 11 6 0 0.427938 -0.776307 -0.822340 12 1 0 0.402862 -1.182649 -1.838279 13 1 0 -0.823341 -2.388064 -0.053484 14 1 0 -0.823247 2.388061 -0.053439 15 6 0 -2.020834 -0.669545 -0.670587 16 1 0 -2.828001 -1.275003 -1.072426 17 6 0 -2.020799 0.669600 -0.670580 18 1 0 -2.827941 1.275100 -1.072405 19 8 0 1.680022 1.146836 -0.244574 20 8 0 1.680013 -1.146850 -0.244627 21 6 0 2.309123 -0.000022 0.289955 22 1 0 3.366969 -0.000020 -0.003782 23 1 0 2.239772 -0.000046 1.391042 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0158159 1.1791295 1.0792515 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7292317649 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.90D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000275 0.000008 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.601632920 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 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 -0.000121356 0.000243540 -0.000061036 2 6 0.000211092 0.000110130 -0.000041968 3 6 0.000194326 -0.000118812 -0.000054398 4 6 -0.000124687 -0.000243911 -0.000063349 5 1 -0.000049315 -0.000164044 0.000094762 6 1 -0.000036504 -0.000021336 0.000008602 7 1 -0.000049140 0.000164462 0.000095261 8 1 -0.000036647 0.000021108 0.000008625 9 6 -0.000004920 -0.000519062 0.000017563 10 1 -0.000038664 0.000012385 0.000007677 11 6 0.000009208 0.000529080 0.000029912 12 1 -0.000036371 -0.000010910 0.000009767 13 1 0.000027436 0.000029346 0.000065233 14 1 0.000029750 -0.000030519 0.000066781 15 6 -0.000078265 0.000193730 0.000164361 16 1 -0.000035718 -0.000029470 -0.000125403 17 6 -0.000074335 -0.000194389 0.000164819 18 1 -0.000035900 0.000029139 -0.000125717 19 8 -0.000035946 0.000071250 -0.000114657 20 8 -0.000032806 -0.000071383 -0.000115382 21 6 -0.000298084 -0.000000611 0.000228470 22 1 0.000054771 0.000000054 -0.000016062 23 1 0.000562077 0.000000221 -0.000243864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562077 RMS 0.000154752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328700 RMS 0.000052771 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -9.64D-06 DEPred=-6.75D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 2.4000D+00 7.6106D-02 Trust test= 1.43D+00 RLast= 2.54D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00656 0.01060 0.01582 0.01768 0.02106 Eigenvalues --- 0.02166 0.02272 0.02633 0.02928 0.03103 Eigenvalues --- 0.03503 0.03811 0.03978 0.04405 0.04779 Eigenvalues --- 0.05046 0.05081 0.05274 0.05534 0.05553 Eigenvalues --- 0.05621 0.05656 0.06360 0.06469 0.06560 Eigenvalues --- 0.07069 0.07300 0.07465 0.07514 0.07992 Eigenvalues --- 0.08550 0.08723 0.10162 0.11793 0.13127 Eigenvalues --- 0.14420 0.15485 0.15994 0.18516 0.20942 Eigenvalues --- 0.21937 0.24232 0.25175 0.26827 0.30043 Eigenvalues --- 0.31457 0.32066 0.32586 0.32781 0.33227 Eigenvalues --- 0.33793 0.34861 0.34949 0.35356 0.35363 Eigenvalues --- 0.36642 0.36801 0.37089 0.37809 0.38826 Eigenvalues --- 0.40146 0.43027 0.47111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.06131427D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.13691 -1.10601 -0.13485 0.11306 -0.00912 Iteration 1 RMS(Cart)= 0.00218655 RMS(Int)= 0.00001302 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00001101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93644 0.00003 -0.00061 -0.00002 -0.00064 2.93579 R2 2.93745 -0.00003 -0.00044 -0.00028 -0.00074 2.93670 R3 2.06702 0.00002 0.00043 0.00002 0.00043 2.06746 R4 2.06668 -0.00002 0.00022 -0.00002 0.00020 2.06689 R5 2.93049 0.00003 0.00074 -0.00014 0.00060 2.93109 R6 2.06608 0.00003 0.00004 0.00002 0.00006 2.06614 R7 2.86213 -0.00012 0.00016 -0.00035 -0.00018 2.86194 R8 2.93643 0.00003 -0.00062 -0.00001 -0.00063 2.93580 R9 2.93060 0.00001 0.00096 -0.00089 0.00006 2.93067 R10 2.06608 0.00003 0.00004 0.00001 0.00006 2.06614 R11 2.86212 -0.00012 0.00016 -0.00033 -0.00017 2.86195 R12 2.06702 0.00002 0.00043 0.00002 0.00043 2.06746 R13 2.06668 -0.00002 0.00022 -0.00002 0.00020 2.06689 R14 4.53598 -0.00008 -0.00343 -0.00690 -0.01033 4.52565 R15 4.53603 -0.00008 -0.00337 -0.00712 -0.01048 4.52555 R16 2.06826 -0.00001 -0.00038 -0.00004 -0.00042 2.06784 R17 2.93406 0.00033 0.00183 -0.00004 0.00180 2.93586 R18 2.69824 -0.00007 -0.00015 0.00002 -0.00013 2.69811 R19 2.06826 -0.00001 -0.00038 -0.00005 -0.00042 2.06783 R20 2.69824 -0.00007 -0.00015 0.00001 -0.00014 2.69810 R21 2.05240 0.00000 0.00003 -0.00002 0.00001 2.05241 R22 2.53062 0.00012 0.00001 0.00011 0.00013 2.53075 R23 2.05240 0.00001 0.00003 -0.00001 0.00001 2.05241 R24 2.67032 0.00000 0.00068 -0.00007 0.00062 2.67094 R25 2.67032 0.00000 0.00068 -0.00006 0.00063 2.67095 R26 2.07467 -0.00005 -0.00046 -0.00016 -0.00062 2.07405 R27 2.08488 -0.00015 -0.00014 -0.00060 -0.00071 2.08416 A1 1.91069 0.00002 0.00013 -0.00006 0.00008 1.91077 A2 1.90076 -0.00001 -0.00050 0.00061 0.00010 1.90085 A3 1.90337 -0.00001 -0.00047 -0.00037 -0.00083 1.90254 A4 1.94199 0.00005 0.00298 0.00040 0.00340 1.94538 A5 1.93741 -0.00003 -0.00107 -0.00002 -0.00110 1.93631 A6 1.86864 -0.00003 -0.00116 -0.00057 -0.00172 1.86691 A7 1.89744 0.00000 0.00094 0.00008 0.00101 1.89846 A8 1.93398 -0.00002 -0.00027 -0.00014 -0.00042 1.93357 A9 1.88605 0.00004 0.00030 0.00011 0.00042 1.88647 A10 1.91809 0.00000 -0.00024 0.00009 -0.00014 1.91795 A11 1.85830 -0.00003 -0.00078 -0.00014 -0.00092 1.85738 A12 1.96723 0.00001 0.00008 0.00000 0.00008 1.96732 A13 1.89743 0.00000 0.00091 0.00018 0.00108 1.89851 A14 1.93399 -0.00002 -0.00027 -0.00016 -0.00043 1.93356 A15 1.88605 0.00004 0.00031 0.00010 0.00041 1.88646 A16 1.91811 0.00000 -0.00020 -0.00005 -0.00024 1.91787 A17 1.85828 -0.00003 -0.00081 -0.00002 -0.00083 1.85745 A18 1.96724 0.00001 0.00009 -0.00003 0.00006 1.96730 A19 1.91069 0.00002 0.00013 -0.00003 0.00010 1.91079 A20 1.94198 0.00006 0.00297 0.00045 0.00343 1.94541 A21 1.93742 -0.00003 -0.00106 -0.00006 -0.00113 1.93629 A22 1.90075 -0.00002 -0.00051 0.00065 0.00012 1.90087 A23 1.90338 -0.00001 -0.00046 -0.00040 -0.00085 1.90252 A24 1.86864 -0.00003 -0.00115 -0.00061 -0.00175 1.86689 A25 2.02728 -0.00013 -0.00507 -0.00212 -0.00718 2.02010 A26 2.02727 -0.00013 -0.00506 -0.00212 -0.00717 2.02010 A27 1.90945 0.00003 -0.00026 0.00003 -0.00023 1.90923 A28 1.91202 -0.00005 -0.00045 -0.00007 -0.00052 1.91150 A29 1.98277 0.00005 0.00078 0.00052 0.00130 1.98407 A30 1.95120 0.00001 0.00051 -0.00026 0.00025 1.95145 A31 1.87477 -0.00001 -0.00027 -0.00019 -0.00045 1.87432 A32 1.83330 -0.00004 -0.00028 -0.00004 -0.00033 1.83297 A33 1.91201 -0.00004 -0.00047 0.00002 -0.00046 1.91155 A34 1.90947 0.00003 -0.00023 -0.00006 -0.00029 1.90917 A35 1.98277 0.00005 0.00078 0.00052 0.00130 1.98407 A36 1.95119 0.00001 0.00051 -0.00025 0.00026 1.95146 A37 1.83330 -0.00004 -0.00028 -0.00005 -0.00034 1.83296 A38 1.87477 -0.00001 -0.00027 -0.00019 -0.00045 1.87432 A39 2.12416 0.00003 -0.00040 0.00039 0.00001 2.12417 A40 1.99666 0.00002 -0.00006 -0.00004 -0.00011 1.99656 A41 2.16216 -0.00005 0.00038 -0.00031 0.00009 2.16225 A42 1.99667 0.00001 -0.00005 -0.00010 -0.00014 1.99652 A43 2.12416 0.00004 -0.00041 0.00041 0.00002 2.12418 A44 2.16215 -0.00005 0.00037 -0.00028 0.00012 2.16227 A45 1.91012 0.00000 -0.00037 -0.00051 -0.00090 1.90923 A46 1.91012 0.00000 -0.00037 -0.00050 -0.00089 1.90923 A47 1.89376 0.00007 -0.00053 -0.00010 -0.00065 1.89310 A48 1.90473 -0.00002 -0.00065 0.00023 -0.00042 1.90431 A49 1.92790 -0.00006 0.00023 -0.00022 0.00002 1.92792 A50 1.90473 -0.00002 -0.00064 0.00023 -0.00042 1.90431 A51 1.92790 -0.00006 0.00024 -0.00024 0.00001 1.92791 A52 1.90455 0.00009 0.00132 0.00011 0.00142 1.90597 A53 1.02207 0.00007 0.00370 0.00208 0.00580 1.02788 A54 1.83469 0.00015 0.00404 0.00352 0.00753 1.84222 A55 1.83470 0.00015 0.00406 0.00346 0.00749 1.84219 D1 -1.05350 -0.00004 0.00005 0.00012 0.00017 -1.05333 D2 3.12000 -0.00003 -0.00009 0.00004 -0.00005 3.11994 D3 0.95670 -0.00006 -0.00022 0.00006 -0.00017 0.95653 D4 1.07328 0.00003 0.00350 0.00097 0.00446 1.07774 D5 -1.03641 0.00004 0.00335 0.00089 0.00424 -1.03217 D6 3.08348 0.00001 0.00322 0.00091 0.00413 3.08761 D7 3.10689 -0.00002 0.00157 0.00042 0.00199 3.10888 D8 0.99720 -0.00001 0.00143 0.00034 0.00177 0.99897 D9 -1.16610 -0.00003 0.00130 0.00036 0.00166 -1.16444 D10 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 D11 2.10182 0.00003 0.00134 0.00109 0.00242 2.10424 D12 -2.10218 0.00001 0.00115 0.00058 0.00172 -2.10045 D13 -2.10183 -0.00003 -0.00138 -0.00097 -0.00234 -2.10417 D14 -0.00001 0.00000 -0.00003 0.00010 0.00007 0.00006 D15 2.07918 -0.00002 -0.00022 -0.00041 -0.00063 2.07856 D16 2.10217 -0.00001 -0.00118 -0.00050 -0.00167 2.10050 D17 -2.07920 0.00002 0.00017 0.00057 0.00074 -2.07846 D18 0.00000 0.00000 -0.00002 0.00006 0.00004 0.00004 D19 -1.42489 -0.00002 -0.00237 -0.00034 -0.00270 -1.42759 D20 0.68278 0.00003 -0.00065 0.00024 -0.00038 0.68240 D21 2.80259 0.00001 -0.00092 0.00009 -0.00082 2.80178 D22 -3.08429 0.00001 -0.00025 -0.00042 -0.00066 -3.08495 D23 1.05431 0.00000 -0.00043 -0.00007 -0.00049 1.05382 D24 -0.98963 0.00004 -0.00026 -0.00029 -0.00054 -0.99017 D25 -0.96485 -0.00001 -0.00014 -0.00048 -0.00062 -0.96547 D26 -3.10943 -0.00002 -0.00032 -0.00013 -0.00045 -3.10988 D27 1.12981 0.00002 -0.00015 -0.00035 -0.00050 1.12931 D28 1.17077 -0.00002 -0.00066 -0.00052 -0.00117 1.16959 D29 -0.97381 -0.00003 -0.00084 -0.00017 -0.00100 -0.97482 D30 -3.01776 0.00002 -0.00067 -0.00039 -0.00105 -3.01881 D31 -1.00864 0.00007 0.00037 -0.00008 0.00030 -1.00834 D32 2.11190 0.00007 -0.00179 0.00182 0.00004 2.11193 D33 1.02711 0.00006 0.00122 0.00000 0.00122 1.02832 D34 -2.13553 0.00007 -0.00095 0.00191 0.00095 -2.13458 D35 3.13140 0.00005 0.00045 0.00002 0.00048 3.13188 D36 -0.03124 0.00006 -0.00171 0.00193 0.00021 -0.03103 D37 1.05346 0.00004 -0.00010 0.00008 -0.00002 1.05345 D38 -1.07331 -0.00003 -0.00352 -0.00085 -0.00437 -1.07768 D39 -3.10692 0.00002 -0.00161 -0.00027 -0.00188 -3.10880 D40 -3.12001 0.00003 0.00007 0.00004 0.00011 -3.11990 D41 1.03640 -0.00004 -0.00335 -0.00090 -0.00424 1.03216 D42 -0.99721 0.00001 -0.00144 -0.00031 -0.00175 -0.99896 D43 -0.95671 0.00006 0.00022 -0.00003 0.00019 -0.95652 D44 -3.08348 -0.00002 -0.00320 -0.00097 -0.00417 -3.08764 D45 1.16609 0.00003 -0.00129 -0.00038 -0.00167 1.16442 D46 -1.05430 0.00000 0.00046 -0.00005 0.00041 -1.05389 D47 3.08431 -0.00001 0.00029 0.00028 0.00057 3.08488 D48 0.98964 -0.00005 0.00028 0.00022 0.00049 0.99013 D49 3.10944 0.00002 0.00034 0.00006 0.00040 3.10984 D50 0.96486 0.00001 0.00017 0.00040 0.00056 0.96542 D51 -1.12981 -0.00002 0.00016 0.00033 0.00049 -1.12932 D52 0.97382 0.00002 0.00085 0.00014 0.00098 0.97480 D53 -1.17076 0.00002 0.00067 0.00047 0.00114 -1.16962 D54 3.01776 -0.00002 0.00066 0.00041 0.00107 3.01882 D55 -2.11190 -0.00007 0.00178 -0.00179 -0.00001 -2.11191 D56 1.00866 -0.00007 -0.00034 -0.00002 -0.00038 1.00828 D57 2.13556 -0.00008 0.00098 -0.00203 -0.00104 2.13451 D58 -1.02707 -0.00007 -0.00114 -0.00027 -0.00140 -1.02847 D59 0.03125 -0.00006 0.00171 -0.00194 -0.00023 0.03102 D60 -3.13138 -0.00005 -0.00041 -0.00018 -0.00059 -3.13196 D61 -0.68275 -0.00003 0.00071 -0.00044 0.00024 -0.68250 D62 1.42491 0.00002 0.00241 0.00023 0.00261 1.42753 D63 -2.80257 -0.00001 0.00096 -0.00024 0.00071 -2.80186 D64 -0.73974 -0.00003 0.00086 -0.00073 0.00010 -0.73964 D65 0.98315 0.00007 0.00399 0.00171 0.00572 0.98887 D66 0.73973 0.00003 -0.00087 0.00079 -0.00006 0.73968 D67 -0.98315 -0.00007 -0.00398 -0.00176 -0.00576 -0.98891 D68 -0.00001 0.00000 -0.00001 0.00005 0.00003 0.00003 D69 2.11963 0.00002 -0.00029 -0.00018 -0.00048 2.11915 D70 -2.13578 -0.00002 -0.00052 -0.00055 -0.00107 -2.13686 D71 -2.11963 -0.00002 0.00028 0.00022 0.00051 -2.11912 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02778 -0.00003 -0.00022 -0.00037 -0.00060 2.02718 D74 2.13578 0.00002 0.00051 0.00060 0.00111 2.13689 D75 -2.02777 0.00003 0.00023 0.00037 0.00060 -2.02717 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.92204 -0.00006 -0.00378 -0.00204 -0.00582 1.91622 D78 -2.24695 0.00000 -0.00381 -0.00180 -0.00560 -2.25255 D79 -0.16724 -0.00001 -0.00349 -0.00222 -0.00570 -0.17294 D80 -1.92203 0.00006 0.00381 0.00193 0.00575 -1.91628 D81 0.16724 0.00001 0.00348 0.00221 0.00570 0.17293 D82 2.24694 0.00000 0.00380 0.00181 0.00561 2.25255 D83 -0.00001 0.00000 -0.00002 0.00006 0.00004 0.00003 D84 -3.12003 -0.00001 0.00222 -0.00190 0.00031 -3.11972 D85 3.12003 0.00001 -0.00221 0.00188 -0.00033 3.11970 D86 0.00001 0.00000 0.00002 -0.00008 -0.00006 -0.00005 D87 0.27876 0.00003 0.00582 0.00374 0.00956 0.28833 D88 2.35243 0.00003 0.00437 0.00408 0.00845 2.36088 D89 -1.83690 0.00009 0.00573 0.00423 0.00995 -1.82695 D90 -0.27876 -0.00003 -0.00582 -0.00374 -0.00956 -0.28832 D91 -2.35243 -0.00003 -0.00437 -0.00408 -0.00844 -2.36088 D92 1.83690 -0.00009 -0.00573 -0.00422 -0.00994 1.82696 D93 0.51637 -0.00006 -0.00278 -0.00180 -0.00462 0.51175 D94 1.57889 0.00006 0.00239 0.00149 0.00390 1.58279 D95 -1.57890 -0.00006 -0.00242 -0.00138 -0.00383 -1.58273 D96 -0.51638 0.00006 0.00275 0.00191 0.00470 -0.51168 D97 2.61032 -0.00006 -0.00260 -0.00158 -0.00422 2.60611 D98 -2.61034 0.00006 0.00257 0.00170 0.00430 -2.60603 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.017653 0.001800 NO RMS Displacement 0.002187 0.001200 NO Predicted change in Energy=-6.819163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701814 -0.777113 1.413956 2 6 0 0.776647 -1.295121 -0.048782 3 6 0 0.776516 1.295046 -0.048702 4 6 0 0.701745 0.776924 1.414002 5 1 0 -0.200221 -1.177467 1.886181 6 1 0 1.555831 -1.168030 1.974426 7 1 0 -0.200289 1.177195 1.886299 8 1 0 1.555754 1.167859 1.974469 9 6 0 -0.461579 -0.776735 -0.825879 10 1 0 -0.449263 -1.183183 -1.841771 11 6 0 -0.461550 0.776855 -0.825734 12 1 0 -0.449221 1.183500 -1.841545 13 1 0 0.799887 2.387891 -0.072482 14 1 0 0.800071 -2.387965 -0.072653 15 6 0 1.988245 0.669637 -0.707660 16 1 0 2.789507 1.275263 -1.120917 17 6 0 1.988330 -0.669577 -0.707685 18 1 0 2.789640 -1.275104 -1.120998 19 8 0 -1.706723 -1.146817 -0.233252 20 8 0 -1.706676 1.146866 -0.233035 21 6 0 -2.324684 -0.000017 0.315086 22 1 0 -3.387931 0.000030 0.042871 23 1 0 -2.231559 -0.000116 1.414038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553556 0.000000 3 C 2.537478 2.590167 0.000000 4 C 1.554037 2.537463 1.553558 0.000000 5 H 1.094051 2.170759 3.288025 2.203666 0.000000 6 H 1.093749 2.171785 3.281329 2.196904 1.758293 7 H 2.203683 3.288052 2.170776 1.094051 2.354662 8 H 2.196885 3.281284 2.171776 1.093749 2.931177 9 C 2.523954 1.551066 2.535579 2.963822 2.753936 10 H 3.477015 2.174901 3.295338 3.970755 3.736266 11 C 2.963857 2.535719 1.550842 2.523821 3.352932 12 H 3.970790 3.295498 2.174663 3.476868 4.419514 13 H 3.498052 3.683161 1.093354 2.194192 4.189076 14 H 2.194199 1.093356 3.683164 3.498048 2.510562 15 C 2.872150 2.400492 1.514480 2.483555 3.863831 16 H 3.872505 3.436270 2.280827 3.321582 4.898674 17 C 2.483556 1.514475 2.400520 2.872146 3.431596 18 H 3.321597 2.280831 3.436300 3.872512 4.241689 19 O 2.941263 2.494624 3.487583 3.494988 2.600477 20 O 3.495011 3.487713 2.494430 2.941101 3.487550 21 C 3.312263 3.380524 3.380380 3.312178 2.892762 22 H 4.382904 4.362284 4.362118 4.382809 3.865978 23 H 3.034535 3.586946 3.586861 3.034479 2.394871 6 7 8 9 10 6 H 0.000000 7 H 2.931178 0.000000 8 H 2.335889 1.758281 0.000000 9 C 3.473436 3.352913 3.961443 0.000000 10 H 4.310915 4.419489 4.910314 1.094253 0.000000 11 C 3.961477 2.753844 3.473261 1.553590 2.207766 12 H 4.910352 3.736151 4.310700 2.207770 2.366683 13 H 4.172033 2.510570 2.499964 3.489092 4.176522 14 H 2.499990 4.189103 4.172008 2.180635 2.478328 15 C 3.279876 3.431606 2.762081 2.847385 3.265057 16 H 4.131923 4.241680 3.333931 3.855814 4.129555 17 C 2.762106 3.863855 3.279824 2.455098 2.737116 18 H 3.333976 4.898702 4.131883 3.302407 3.319406 19 O 3.939359 3.487531 4.568973 1.427779 2.042024 20 O 4.568980 2.600326 3.939158 2.366849 3.098104 21 C 4.379048 2.892679 4.378960 2.318675 3.093399 22 H 5.434708 3.865877 5.434604 3.149862 3.686141 23 H 4.002797 2.394817 4.002748 2.958580 3.895705 11 12 13 14 15 11 C 0.000000 12 H 1.094250 0.000000 13 H 2.180379 2.477986 0.000000 14 H 3.489256 4.176729 4.775856 0.000000 15 C 2.454981 2.736967 2.183585 3.341246 0.000000 16 H 3.302260 3.319200 2.509133 4.298367 1.086087 17 C 2.847458 3.265147 3.341256 2.183594 1.339214 18 H 3.855898 4.129666 4.298376 2.509158 2.143618 19 O 2.366856 3.098111 4.336255 2.801831 4.144558 20 O 1.427775 2.042019 2.801567 4.336420 3.755724 21 C 2.318678 3.093400 3.951614 3.951801 4.482834 22 H 3.149863 3.686141 4.822137 4.822368 5.469455 23 H 2.958580 3.895702 4.135455 4.135560 4.770421 16 17 18 19 20 16 H 0.000000 17 C 2.143607 0.000000 18 H 2.550367 1.086088 0.000000 19 O 5.183677 3.755831 4.584957 0.000000 20 O 4.584811 4.144615 5.183751 2.293683 0.000000 21 C 5.462911 4.482908 5.463011 1.413401 1.413403 22 H 6.414154 5.469543 6.414277 2.053768 2.053771 23 H 5.767469 4.770467 5.767534 2.074594 2.074589 21 22 23 21 C 0.000000 22 H 1.097541 0.000000 23 H 1.102891 1.793683 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.705038 0.777071 1.432638 2 6 0 -0.799362 1.295093 -0.028968 3 6 0 -0.799154 -1.295073 -0.028919 4 6 0 -0.704923 -0.776966 1.432665 5 1 0 0.203195 1.177447 1.892812 6 1 0 -1.551526 1.167957 2.004438 7 1 0 0.203334 -1.177215 1.892901 8 1 0 -1.551380 -1.167932 2.004453 9 6 0 0.428418 0.776753 -0.822493 10 1 0 0.402561 1.183212 -1.838127 11 6 0 0.428437 -0.776837 -0.822367 12 1 0 0.402592 -1.183471 -1.837927 13 1 0 -0.822807 -2.387919 -0.052398 14 1 0 -0.823135 2.387937 -0.052512 15 6 0 -2.019571 -0.669693 -0.671673 16 1 0 -2.826249 -1.275338 -1.074227 17 6 0 -2.019696 0.669521 -0.671681 18 1 0 -2.826458 1.275028 -1.074277 19 8 0 1.681334 1.146866 -0.246499 20 8 0 1.681358 -1.146818 -0.246308 21 6 0 2.306578 0.000077 0.293545 22 1 0 3.366105 0.000065 0.007193 23 1 0 2.228098 0.000162 1.393641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147283 1.1792201 1.0795806 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7111068759 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.91D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000320 -0.000022 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.601643799 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0092 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 -0.000054382 -0.000061130 0.000171481 2 6 0.000018138 -0.000002863 -0.000288088 3 6 0.000079482 0.000034551 -0.000242524 4 6 -0.000042055 0.000062708 0.000179826 5 1 -0.000097037 0.000154957 -0.000004645 6 1 -0.000052628 -0.000013183 -0.000016923 7 1 -0.000097949 -0.000156839 -0.000006790 8 1 -0.000052108 0.000013998 -0.000016906 9 6 0.000061748 -0.000159891 0.000176704 10 1 -0.000036740 -0.000012846 -0.000097341 11 6 0.000010114 0.000123221 0.000131708 12 1 -0.000045134 0.000007448 -0.000105134 13 1 0.000050088 0.000020853 0.000045081 14 1 0.000041529 -0.000016463 0.000039314 15 6 0.000030761 0.000098063 0.000221324 16 1 -0.000042553 -0.000038145 -0.000144037 17 6 0.000016478 -0.000095865 0.000219437 18 1 -0.000041909 0.000039524 -0.000142737 19 8 -0.000086347 0.000216607 -0.000004130 20 8 -0.000097938 -0.000216220 -0.000001426 21 6 0.000037389 0.000002406 -0.000089929 22 1 -0.000058809 -0.000000212 0.000027179 23 1 0.000459861 -0.000000679 -0.000051444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459861 RMS 0.000115922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168039 RMS 0.000042606 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -1.09D-05 DEPred=-6.82D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 2.4000D+00 1.1988D-01 Trust test= 1.60D+00 RLast= 4.00D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00387 0.01063 0.01293 0.01771 0.01999 Eigenvalues --- 0.02106 0.02281 0.02635 0.02933 0.03222 Eigenvalues --- 0.03500 0.03976 0.04063 0.04406 0.04872 Eigenvalues --- 0.05034 0.05079 0.05181 0.05490 0.05539 Eigenvalues --- 0.05652 0.05720 0.06360 0.06481 0.06901 Eigenvalues --- 0.07066 0.07232 0.07480 0.07540 0.07982 Eigenvalues --- 0.08635 0.09286 0.10375 0.11800 0.13242 Eigenvalues --- 0.14437 0.15492 0.15994 0.18516 0.20645 Eigenvalues --- 0.21968 0.24256 0.25185 0.26843 0.30124 Eigenvalues --- 0.31516 0.32586 0.32766 0.32857 0.33265 Eigenvalues --- 0.34062 0.34862 0.34952 0.35356 0.35366 Eigenvalues --- 0.36658 0.36801 0.37831 0.38814 0.40144 Eigenvalues --- 0.40607 0.43731 0.47252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.27848948D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.21082 -1.79037 0.46363 0.15279 -0.03687 Iteration 1 RMS(Cart)= 0.00283833 RMS(Int)= 0.00001852 Iteration 2 RMS(Cart)= 0.00001304 RMS(Int)= 0.00001427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93579 0.00015 -0.00036 0.00027 -0.00010 2.93570 R2 2.93670 0.00003 -0.00069 0.00008 -0.00065 2.93605 R3 2.06746 -0.00008 0.00025 -0.00002 0.00021 2.06766 R4 2.06689 -0.00005 0.00009 0.00002 0.00011 2.06700 R5 2.93109 -0.00002 0.00042 -0.00123 -0.00081 2.93028 R6 2.06614 0.00002 0.00008 -0.00004 0.00005 2.06619 R7 2.86194 -0.00004 -0.00041 0.00008 -0.00033 2.86162 R8 2.93580 0.00015 -0.00035 0.00024 -0.00012 2.93568 R9 2.93067 0.00005 -0.00033 0.00158 0.00124 2.93191 R10 2.06614 0.00002 0.00008 -0.00001 0.00007 2.06621 R11 2.86195 -0.00004 -0.00040 0.00003 -0.00037 2.86158 R12 2.06746 -0.00008 0.00024 -0.00001 0.00021 2.06766 R13 2.06689 -0.00004 0.00009 0.00002 0.00011 2.06700 R14 4.52565 -0.00017 -0.01114 -0.00932 -0.02044 4.50521 R15 4.52555 -0.00016 -0.01136 -0.00854 -0.01988 4.50567 R16 2.06784 0.00009 -0.00026 0.00009 -0.00018 2.06766 R17 2.93586 0.00003 0.00165 0.00001 0.00165 2.93751 R18 2.69811 -0.00003 -0.00014 -0.00004 -0.00017 2.69794 R19 2.06783 0.00010 -0.00027 0.00012 -0.00015 2.06768 R20 2.69810 -0.00002 -0.00015 0.00001 -0.00013 2.69797 R21 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R22 2.53075 0.00008 0.00022 -0.00029 -0.00006 2.53069 R23 2.05241 0.00000 0.00000 0.00000 0.00000 2.05241 R24 2.67094 -0.00015 0.00033 -0.00024 0.00010 2.67104 R25 2.67095 -0.00016 0.00034 -0.00027 0.00007 2.67102 R26 2.07405 0.00005 -0.00046 0.00000 -0.00046 2.07360 R27 2.08416 -0.00002 -0.00071 0.00011 -0.00057 2.08359 A1 1.91077 0.00000 0.00007 0.00005 0.00012 1.91090 A2 1.90085 0.00001 0.00014 0.00035 0.00049 1.90135 A3 1.90254 0.00001 -0.00064 -0.00011 -0.00075 1.90179 A4 1.94538 -0.00001 0.00243 -0.00007 0.00234 1.94772 A5 1.93631 0.00000 -0.00065 -0.00011 -0.00076 1.93555 A6 1.86691 0.00000 -0.00142 -0.00011 -0.00152 1.86539 A7 1.89846 -0.00003 0.00042 0.00057 0.00098 1.89944 A8 1.93357 -0.00001 -0.00042 -0.00015 -0.00057 1.93300 A9 1.88647 0.00001 0.00065 -0.00034 0.00031 1.88678 A10 1.91795 0.00001 0.00007 -0.00008 -0.00001 1.91794 A11 1.85738 0.00000 -0.00077 0.00004 -0.00072 1.85666 A12 1.96732 0.00001 0.00006 -0.00001 0.00006 1.96737 A13 1.89851 -0.00004 0.00051 0.00022 0.00072 1.89923 A14 1.93356 -0.00001 -0.00044 -0.00009 -0.00052 1.93304 A15 1.88646 0.00002 0.00064 -0.00028 0.00035 1.88681 A16 1.91787 0.00003 -0.00007 0.00044 0.00037 1.91824 A17 1.85745 -0.00001 -0.00066 -0.00039 -0.00104 1.85641 A18 1.96730 0.00001 0.00004 0.00010 0.00013 1.96743 A19 1.91079 -0.00001 0.00010 -0.00005 0.00005 1.91084 A20 1.94541 -0.00002 0.00247 -0.00023 0.00222 1.94762 A21 1.93629 0.00001 -0.00069 0.00006 -0.00064 1.93565 A22 1.90087 0.00002 0.00017 0.00022 0.00040 1.90127 A23 1.90252 0.00000 -0.00066 -0.00001 -0.00067 1.90185 A24 1.86689 0.00000 -0.00145 0.00002 -0.00142 1.86547 A25 2.02010 -0.00001 -0.00537 -0.00111 -0.00648 2.01363 A26 2.02010 -0.00001 -0.00536 -0.00110 -0.00647 2.01363 A27 1.90923 0.00001 -0.00002 0.00003 0.00001 1.90924 A28 1.91150 0.00002 -0.00043 0.00018 -0.00025 1.91125 A29 1.98407 0.00003 0.00112 0.00021 0.00133 1.98540 A30 1.95145 -0.00002 0.00001 0.00009 0.00010 1.95155 A31 1.87432 0.00000 -0.00033 -0.00032 -0.00065 1.87366 A32 1.83297 -0.00005 -0.00034 -0.00020 -0.00055 1.83242 A33 1.91155 0.00000 -0.00035 -0.00014 -0.00048 1.91107 A34 1.90917 0.00002 -0.00011 0.00038 0.00027 1.90945 A35 1.98407 0.00003 0.00112 0.00020 0.00132 1.98540 A36 1.95146 -0.00002 0.00002 0.00003 0.00006 1.95151 A37 1.83296 -0.00004 -0.00035 -0.00017 -0.00053 1.83244 A38 1.87432 0.00000 -0.00033 -0.00032 -0.00066 1.87366 A39 2.12417 0.00005 0.00026 0.00009 0.00034 2.12451 A40 1.99656 0.00001 -0.00004 -0.00001 -0.00005 1.99650 A41 2.16225 -0.00005 -0.00018 -0.00006 -0.00024 2.16201 A42 1.99652 0.00002 -0.00009 0.00019 0.00010 1.99662 A43 2.12418 0.00005 0.00028 0.00000 0.00028 2.12446 A44 2.16227 -0.00006 -0.00014 -0.00019 -0.00033 2.16194 A45 1.90923 0.00003 -0.00071 -0.00033 -0.00107 1.90816 A46 1.90923 0.00003 -0.00071 -0.00036 -0.00109 1.90814 A47 1.89310 0.00002 -0.00049 -0.00035 -0.00087 1.89224 A48 1.90431 0.00001 -0.00019 -0.00013 -0.00031 1.90400 A49 1.92792 -0.00003 -0.00006 0.00010 0.00006 1.92798 A50 1.90431 0.00000 -0.00019 -0.00013 -0.00031 1.90400 A51 1.92791 -0.00002 -0.00008 0.00017 0.00011 1.92802 A52 1.90597 0.00001 0.00099 0.00032 0.00129 1.90727 A53 1.02788 0.00002 0.00506 0.00210 0.00716 1.03504 A54 1.84222 0.00008 0.00629 0.00311 0.00938 1.85160 A55 1.84219 0.00009 0.00623 0.00333 0.00954 1.85173 D1 -1.05333 -0.00001 -0.00004 -0.00012 -0.00016 -1.05349 D2 3.11994 0.00000 -0.00013 -0.00029 -0.00042 3.11952 D3 0.95653 -0.00002 -0.00038 0.00005 -0.00034 0.95620 D4 1.07774 -0.00002 0.00308 0.00005 0.00311 1.08085 D5 -1.03217 -0.00002 0.00299 -0.00013 0.00285 -1.02932 D6 3.08761 -0.00003 0.00274 0.00021 0.00293 3.09054 D7 3.10888 -0.00002 0.00112 0.00005 0.00116 3.11004 D8 0.99897 -0.00001 0.00102 -0.00012 0.00090 0.99987 D9 -1.16444 -0.00003 0.00077 0.00021 0.00099 -1.16345 D10 0.00001 0.00000 0.00001 -0.00006 -0.00005 -0.00004 D11 2.10424 0.00000 0.00188 0.00004 0.00192 2.10616 D12 -2.10045 -0.00001 0.00122 -0.00006 0.00116 -2.09930 D13 -2.10417 -0.00001 -0.00177 -0.00049 -0.00226 -2.10642 D14 0.00006 0.00000 0.00010 -0.00039 -0.00029 -0.00023 D15 2.07856 -0.00001 -0.00057 -0.00048 -0.00105 2.07750 D16 2.10050 0.00000 -0.00115 -0.00023 -0.00137 2.09913 D17 -2.07846 0.00001 0.00072 -0.00013 0.00059 -2.07787 D18 0.00004 0.00000 0.00006 -0.00023 -0.00017 -0.00013 D19 -1.42759 0.00003 -0.00250 -0.00007 -0.00256 -1.43015 D20 0.68240 0.00003 -0.00078 0.00017 -0.00059 0.68181 D21 2.80178 0.00002 -0.00105 -0.00007 -0.00111 2.80067 D22 -3.08495 0.00001 -0.00049 0.00022 -0.00027 -3.08523 D23 1.05382 0.00002 -0.00021 -0.00003 -0.00024 1.05358 D24 -0.99017 0.00005 -0.00019 -0.00003 -0.00022 -0.99039 D25 -0.96547 -0.00001 -0.00070 0.00034 -0.00036 -0.96583 D26 -3.10988 0.00000 -0.00042 0.00009 -0.00033 -3.11021 D27 1.12931 0.00003 -0.00040 0.00009 -0.00030 1.12900 D28 1.16959 0.00001 -0.00105 0.00031 -0.00074 1.16885 D29 -0.97482 0.00002 -0.00078 0.00007 -0.00071 -0.97553 D30 -3.01881 0.00005 -0.00076 0.00006 -0.00069 -3.01950 D31 -1.00834 0.00001 0.00049 0.00002 0.00051 -1.00783 D32 2.11193 0.00007 0.00237 0.00047 0.00284 2.11478 D33 1.02832 -0.00001 0.00090 0.00053 0.00143 1.02975 D34 -2.13458 0.00005 0.00278 0.00098 0.00376 -2.13083 D35 3.13188 0.00001 0.00052 0.00046 0.00097 3.13285 D36 -0.03103 0.00007 0.00239 0.00091 0.00330 -0.02773 D37 1.05345 0.00000 0.00024 -0.00064 -0.00039 1.05305 D38 -1.07768 0.00002 -0.00297 -0.00046 -0.00341 -1.08109 D39 -3.10880 0.00001 -0.00097 -0.00060 -0.00156 -3.11036 D40 -3.11990 0.00001 0.00022 -0.00001 0.00020 -3.11970 D41 1.03216 0.00002 -0.00299 0.00017 -0.00282 1.02934 D42 -0.99896 0.00001 -0.00099 0.00003 -0.00097 -0.99993 D43 -0.95652 0.00002 0.00041 -0.00014 0.00027 -0.95625 D44 -3.08764 0.00004 -0.00280 0.00003 -0.00275 -3.09040 D45 1.16442 0.00003 -0.00080 -0.00010 -0.00090 1.16352 D46 -1.05389 -0.00002 0.00009 0.00046 0.00056 -1.05333 D47 3.08488 -0.00001 0.00036 0.00027 0.00063 3.08550 D48 0.99013 -0.00004 0.00012 0.00028 0.00040 0.99053 D49 3.10984 0.00000 0.00035 0.00017 0.00052 3.11036 D50 0.96542 0.00001 0.00061 -0.00003 0.00059 0.96601 D51 -1.12932 -0.00003 0.00038 -0.00002 0.00036 -1.12897 D52 0.97480 -0.00001 0.00075 0.00004 0.00078 0.97558 D53 -1.16962 -0.00001 0.00101 -0.00016 0.00085 -1.16877 D54 3.01882 -0.00004 0.00078 -0.00015 0.00062 3.01944 D55 -2.11191 -0.00008 -0.00233 -0.00060 -0.00294 -2.11485 D56 1.00828 -0.00001 -0.00059 0.00036 -0.00024 1.00805 D57 2.13451 -0.00004 -0.00291 -0.00051 -0.00341 2.13110 D58 -1.02847 0.00002 -0.00117 0.00045 -0.00071 -1.02918 D59 0.03102 -0.00007 -0.00241 -0.00085 -0.00326 0.02776 D60 -3.13196 -0.00001 -0.00067 0.00011 -0.00056 -3.13253 D61 -0.68250 -0.00002 0.00058 0.00057 0.00113 -0.68137 D62 1.42753 -0.00003 0.00238 0.00051 0.00288 1.43041 D63 -2.80186 -0.00002 0.00090 0.00062 0.00152 -2.80034 D64 -0.73964 -0.00004 0.00037 -0.00049 -0.00015 -0.73979 D65 0.98887 0.00002 0.00511 0.00208 0.00722 0.99609 D66 0.73968 0.00003 -0.00031 0.00026 -0.00002 0.73966 D67 -0.98891 -0.00002 -0.00515 -0.00192 -0.00711 -0.99601 D68 0.00003 0.00000 0.00005 -0.00017 -0.00013 -0.00010 D69 2.11915 0.00002 -0.00031 0.00024 -0.00008 2.11907 D70 -2.13686 -0.00002 -0.00090 -0.00023 -0.00113 -2.13799 D71 -2.11912 -0.00002 0.00036 -0.00039 -0.00004 -2.11916 D72 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 D73 2.02718 -0.00003 -0.00059 -0.00045 -0.00104 2.02614 D74 2.13689 0.00002 0.00095 0.00006 0.00101 2.13789 D75 -2.02717 0.00004 0.00059 0.00047 0.00105 -2.02612 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.91622 -0.00001 -0.00483 -0.00233 -0.00716 1.90906 D78 -2.25255 0.00003 -0.00438 -0.00239 -0.00676 -2.25931 D79 -0.17294 -0.00001 -0.00470 -0.00254 -0.00724 -0.18018 D80 -1.91628 0.00001 0.00472 0.00271 0.00744 -1.90884 D81 0.17293 0.00001 0.00470 0.00254 0.00724 0.18017 D82 2.25255 -0.00003 0.00439 0.00233 0.00672 2.25927 D83 0.00003 0.00000 0.00006 -0.00021 -0.00015 -0.00012 D84 -3.11972 -0.00006 -0.00188 -0.00067 -0.00255 -3.12226 D85 3.11970 0.00007 0.00185 0.00078 0.00262 3.12232 D86 -0.00005 0.00000 -0.00008 0.00031 0.00023 0.00018 D87 0.28833 0.00003 0.00791 0.00426 0.01217 0.30049 D88 2.36088 0.00005 0.00729 0.00383 0.01111 2.37199 D89 -1.82695 0.00006 0.00835 0.00421 0.01254 -1.81441 D90 -0.28832 -0.00003 -0.00791 -0.00425 -0.01216 -0.30049 D91 -2.36088 -0.00005 -0.00728 -0.00383 -0.01110 -2.37198 D92 1.82696 -0.00006 -0.00834 -0.00425 -0.01257 1.81439 D93 0.51175 -0.00003 -0.00398 -0.00196 -0.00600 0.50575 D94 1.58279 0.00002 0.00339 0.00131 0.00474 1.58754 D95 -1.58273 -0.00003 -0.00328 -0.00171 -0.00503 -1.58776 D96 -0.51168 0.00002 0.00409 0.00156 0.00571 -0.50597 D97 2.60611 -0.00003 -0.00362 -0.00186 -0.00553 2.60057 D98 -2.60603 0.00002 0.00374 0.00141 0.00521 -2.60082 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.024852 0.001800 NO RMS Displacement 0.002839 0.001200 NO Predicted change in Energy=-4.815997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699299 -0.776846 1.414291 2 6 0 0.775431 -1.294844 -0.048329 3 6 0 0.775828 1.295198 -0.047937 4 6 0 0.699505 0.776845 1.414535 5 1 0 -0.201474 -1.179519 1.887205 6 1 0 1.553749 -1.167232 1.974584 7 1 0 -0.201304 1.179512 1.887388 8 1 0 1.553953 1.166927 1.975047 9 6 0 -0.461241 -0.777268 -0.827578 10 1 0 -0.446969 -1.183960 -1.843247 11 6 0 -0.461418 0.777195 -0.827705 12 1 0 -0.447253 1.183692 -1.843466 13 1 0 0.799597 2.388089 -0.070916 14 1 0 0.799081 -2.387723 -0.071545 15 6 0 1.987622 0.669738 -0.706279 16 1 0 2.788253 1.275009 -1.121281 17 6 0 1.987349 -0.669447 -0.706543 18 1 0 2.787847 -1.274814 -1.121658 19 8 0 -1.708163 -1.146637 -0.238470 20 8 0 -1.708431 1.146402 -0.238649 21 6 0 -2.321705 -0.000140 0.315566 22 1 0 -3.386860 -0.000284 0.051916 23 1 0 -2.218408 -0.000069 1.413305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553504 0.000000 3 C 2.537190 2.590043 0.000000 4 C 1.553691 2.537249 1.553493 0.000000 5 H 1.094160 2.171160 3.290003 2.205117 0.000000 6 H 1.093808 2.171231 3.280139 2.196093 1.757440 7 H 2.205050 3.289901 2.171095 1.094160 2.359031 8 H 2.196163 3.280314 2.171266 1.093809 2.931731 9 C 2.524446 1.550636 2.536395 2.964738 2.756689 10 H 3.477244 2.174463 3.296149 3.971436 3.738524 11 C 2.964600 2.535857 1.551498 2.524953 3.356642 12 H 3.971306 3.295545 2.175382 3.477808 4.423017 13 H 3.497530 3.683082 1.093391 2.193785 4.190968 14 H 2.193761 1.093381 3.683070 3.497548 2.509496 15 C 2.872141 2.400393 1.514285 2.483661 3.864978 16 H 3.873366 3.436106 2.280862 3.322861 4.900425 17 C 2.483655 1.514303 2.400286 2.872155 3.432004 18 H 3.322806 2.280845 3.435995 3.873339 4.242450 19 O 2.943507 2.495267 3.488420 3.497009 2.605703 20 O 3.496892 3.487904 2.496008 2.944104 3.492862 21 C 3.307103 3.376526 3.377092 3.307438 2.890738 22 H 4.376735 4.360115 4.360759 4.377104 3.860773 23 H 3.019338 3.574338 3.574689 3.019571 2.384053 6 7 8 9 10 6 H 0.000000 7 H 2.931726 0.000000 8 H 2.334158 1.757490 0.000000 9 C 3.473380 3.356724 3.961768 0.000000 10 H 4.310335 4.423120 4.910166 1.094160 0.000000 11 C 3.961631 2.757037 3.474051 1.554463 2.208543 12 H 4.910027 3.738954 4.311165 2.208526 2.367652 13 H 4.170507 2.509466 2.499251 3.490235 4.177873 14 H 2.499154 4.190866 4.170600 2.180266 2.478026 15 C 3.278678 3.431964 2.761299 2.847011 3.264372 16 H 4.131940 4.242483 3.335030 3.854519 4.127279 17 C 2.761203 3.864884 3.278875 2.453950 2.735457 18 H 3.334860 4.900316 4.132091 3.300092 3.315566 19 O 3.941840 3.492973 4.570955 1.427689 2.041400 20 O 4.570899 2.606254 3.942591 2.367029 3.097839 21 C 4.374196 2.891073 4.374545 2.317765 3.094599 22 H 5.428447 3.861171 5.428853 3.152215 3.692654 23 H 3.988292 2.384297 3.988501 2.951819 3.891623 11 12 13 14 15 11 C 0.000000 12 H 1.094171 0.000000 13 H 2.181254 2.479343 0.000000 14 H 3.489605 4.177087 4.775812 0.000000 15 C 2.454402 2.736049 2.183534 3.341195 0.000000 16 H 3.300662 3.316383 2.509376 4.298181 1.086090 17 C 2.846738 3.264048 3.341153 2.183501 1.339185 18 H 3.854202 4.126879 4.298146 2.509282 2.143404 19 O 2.367003 3.097795 4.337191 2.802575 4.144501 20 O 1.427705 2.041420 2.803592 4.336540 3.755888 21 C 2.317755 3.094583 3.949118 3.948381 4.479197 22 H 3.152208 3.692635 4.821394 4.820499 5.468898 23 H 2.951827 3.891637 4.124872 4.124429 4.757307 16 17 18 19 20 16 H 0.000000 17 C 2.143447 0.000000 18 H 2.549823 1.086088 0.000000 19 O 5.182807 3.755478 4.583727 0.000000 20 O 4.584294 4.144276 5.182520 2.293039 0.000000 21 C 5.459140 4.478909 5.458748 1.413451 1.413441 22 H 6.413641 5.468561 6.413167 2.053405 2.053397 23 H 5.754703 4.757123 5.754442 2.074447 2.074469 21 22 23 21 C 0.000000 22 H 1.097300 0.000000 23 H 1.102588 1.794063 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.704628 0.776615 1.433129 2 6 0 -0.798413 1.294985 -0.028332 3 6 0 -0.799228 -1.295057 -0.028569 4 6 0 -0.705084 -0.777077 1.432997 5 1 0 0.201882 1.179027 1.895180 6 1 0 -1.552154 1.166999 2.003843 7 1 0 0.201330 -1.180004 1.894788 8 1 0 -1.552733 -1.167160 2.003737 9 6 0 0.428630 0.777404 -0.822653 10 1 0 0.402104 1.184348 -1.837975 11 6 0 0.428552 -0.777060 -0.823163 12 1 0 0.402000 -1.183304 -1.838776 13 1 0 -0.823451 -2.387939 -0.051525 14 1 0 -0.822165 2.387874 -0.050993 15 6 0 -2.018817 -0.669240 -0.672009 16 1 0 -2.824522 -1.274281 -1.077416 17 6 0 -2.018329 0.669944 -0.671948 18 1 0 -2.823705 1.275542 -1.077174 19 8 0 1.682667 1.146428 -0.248625 20 8 0 1.682560 -1.146611 -0.249368 21 6 0 2.302698 -0.000304 0.297647 22 1 0 3.364577 -0.000265 0.021094 23 1 0 2.212726 -0.000629 1.396559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0135331 1.1796051 1.0802985 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7410594362 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.92D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000124 0.000222 0.000082 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601653656 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0092 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 0.000072979 -0.000300168 0.000297256 2 6 0.000054468 -0.000189964 -0.000198184 3 6 -0.000180751 0.000068453 -0.000373997 4 6 0.000025490 0.000293720 0.000265302 5 1 -0.000165928 0.000350265 -0.000099923 6 1 -0.000040747 -0.000002869 -0.000038375 7 1 -0.000162469 -0.000342887 -0.000091612 8 1 -0.000042646 -0.000000297 -0.000038325 9 6 -0.000062316 0.000238240 0.000096450 10 1 -0.000030934 -0.000012947 -0.000128839 11 6 0.000135397 -0.000097684 0.000270488 12 1 0.000001686 0.000033936 -0.000099026 13 1 0.000023756 -0.000005882 -0.000006870 14 1 0.000056710 -0.000010798 0.000015294 15 6 0.000074266 0.000084231 0.000139114 16 1 -0.000026199 -0.000019176 -0.000085568 17 6 0.000129668 -0.000093087 0.000146065 18 1 -0.000028896 0.000014154 -0.000090322 19 8 -0.000143529 0.000184979 0.000060377 20 8 -0.000099034 -0.000186537 0.000049614 21 6 0.000186560 -0.000009464 -0.000282335 22 1 -0.000110251 0.000000812 0.000074023 23 1 0.000332719 0.000002968 0.000119394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373997 RMS 0.000151256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221313 RMS 0.000054016 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -9.86D-06 DEPred=-4.82D-06 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 2.4000D+00 1.5844D-01 Trust test= 2.05D+00 RLast= 5.28D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.01066 0.01104 0.01775 0.02005 Eigenvalues --- 0.02106 0.02323 0.02640 0.02957 0.03141 Eigenvalues --- 0.03506 0.03954 0.04036 0.04411 0.04830 Eigenvalues --- 0.05035 0.05076 0.05270 0.05494 0.05549 Eigenvalues --- 0.05658 0.05912 0.06360 0.06574 0.06945 Eigenvalues --- 0.07067 0.07336 0.07541 0.07953 0.08026 Eigenvalues --- 0.08634 0.09888 0.11147 0.12241 0.13300 Eigenvalues --- 0.14589 0.15466 0.15996 0.18517 0.20503 Eigenvalues --- 0.22037 0.24801 0.25205 0.26869 0.30128 Eigenvalues --- 0.31451 0.32586 0.32750 0.32900 0.33431 Eigenvalues --- 0.34274 0.34865 0.34954 0.35356 0.35368 Eigenvalues --- 0.36684 0.36805 0.37836 0.38804 0.40143 Eigenvalues --- 0.40850 0.46058 0.47022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.55093197D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32086 0.58655 -1.44679 0.46686 0.07252 Iteration 1 RMS(Cart)= 0.00352345 RMS(Int)= 0.00003896 Iteration 2 RMS(Cart)= 0.00001995 RMS(Int)= 0.00003435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93570 0.00016 -0.00035 0.00036 -0.00002 2.93568 R2 2.93605 0.00010 -0.00080 0.00032 -0.00059 2.93546 R3 2.06766 -0.00009 0.00024 -0.00005 0.00014 2.06780 R4 2.06700 -0.00005 0.00011 -0.00003 0.00008 2.06708 R5 2.93028 0.00016 0.00026 0.00132 0.00157 2.93185 R6 2.06619 0.00001 0.00008 -0.00001 0.00006 2.06625 R7 2.86162 0.00006 -0.00059 0.00022 -0.00036 2.86125 R8 2.93568 0.00018 -0.00035 0.00040 0.00002 2.93569 R9 2.93191 -0.00011 0.00033 -0.00130 -0.00098 2.93092 R10 2.06621 -0.00001 0.00008 -0.00004 0.00003 2.06624 R11 2.86158 0.00006 -0.00059 0.00027 -0.00031 2.86127 R12 2.06766 -0.00011 0.00024 -0.00005 0.00014 2.06780 R13 2.06700 -0.00005 0.00011 -0.00004 0.00008 2.06708 R14 4.50521 -0.00017 -0.01475 -0.01234 -0.02704 4.47817 R15 4.50567 -0.00022 -0.01473 -0.01308 -0.02777 4.47790 R16 2.06766 0.00012 -0.00027 0.00015 -0.00012 2.06754 R17 2.93751 -0.00014 0.00181 -0.00011 0.00169 2.93920 R18 2.69794 0.00005 -0.00012 0.00004 -0.00006 2.69788 R19 2.06768 0.00010 -0.00027 0.00012 -0.00016 2.06753 R20 2.69797 0.00004 -0.00012 -0.00001 -0.00011 2.69787 R21 2.05241 0.00000 0.00001 0.00000 0.00001 2.05242 R22 2.53069 0.00013 0.00021 -0.00012 0.00012 2.53081 R23 2.05241 0.00001 0.00001 0.00001 0.00002 2.05242 R24 2.67104 -0.00019 0.00034 -0.00036 -0.00001 2.67102 R25 2.67102 -0.00015 0.00034 -0.00033 0.00001 2.67103 R26 2.07360 0.00009 -0.00049 0.00004 -0.00046 2.07314 R27 2.08359 0.00007 -0.00070 0.00021 -0.00044 2.08315 A1 1.91090 -0.00002 0.00008 -0.00002 0.00008 1.91097 A2 1.90135 0.00004 -0.00003 0.00047 0.00043 1.90178 A3 1.90179 -0.00001 -0.00057 -0.00010 -0.00066 1.90113 A4 1.94772 -0.00009 0.00235 -0.00049 0.00183 1.94955 A5 1.93555 0.00004 -0.00054 0.00005 -0.00050 1.93506 A6 1.86539 0.00004 -0.00137 0.00010 -0.00124 1.86416 A7 1.89944 -0.00007 0.00052 0.00010 0.00060 1.90003 A8 1.93300 0.00000 -0.00070 0.00016 -0.00053 1.93247 A9 1.88678 0.00001 0.00072 -0.00040 0.00032 1.88710 A10 1.91794 0.00005 0.00020 0.00033 0.00052 1.91846 A11 1.85666 0.00001 -0.00075 -0.00032 -0.00106 1.85560 A12 1.96737 -0.00001 0.00004 0.00010 0.00015 1.96752 A13 1.89923 -0.00003 0.00051 0.00043 0.00091 1.90014 A14 1.93304 0.00001 -0.00070 0.00010 -0.00058 1.93245 A15 1.88681 -0.00002 0.00073 -0.00045 0.00028 1.88708 A16 1.91824 0.00000 0.00021 -0.00016 0.00005 1.91829 A17 1.85641 0.00004 -0.00076 0.00008 -0.00067 1.85574 A18 1.96743 0.00001 0.00004 0.00001 0.00005 1.96749 A19 1.91084 -0.00001 0.00008 0.00007 0.00017 1.91100 A20 1.94762 -0.00006 0.00235 -0.00034 0.00197 1.94960 A21 1.93565 0.00002 -0.00054 -0.00010 -0.00065 1.93500 A22 1.90127 0.00002 -0.00003 0.00058 0.00055 1.90182 A23 1.90185 0.00001 -0.00057 -0.00019 -0.00075 1.90110 A24 1.86547 0.00003 -0.00136 -0.00001 -0.00135 1.86411 A25 2.01363 0.00008 -0.00533 -0.00128 -0.00661 2.00701 A26 2.01363 0.00009 -0.00533 -0.00129 -0.00661 2.00702 A27 1.90924 0.00001 0.00028 -0.00003 0.00025 1.90949 A28 1.91125 0.00002 -0.00047 0.00000 -0.00047 1.91078 A29 1.98540 0.00001 0.00124 0.00029 0.00155 1.98695 A30 1.95155 -0.00003 -0.00023 0.00028 0.00005 1.95160 A31 1.87366 0.00000 -0.00044 -0.00033 -0.00076 1.87290 A32 1.83242 -0.00002 -0.00040 -0.00021 -0.00063 1.83179 A33 1.91107 0.00007 -0.00048 0.00029 -0.00018 1.91088 A34 1.90945 -0.00003 0.00029 -0.00036 -0.00007 1.90937 A35 1.98540 0.00001 0.00124 0.00030 0.00156 1.98695 A36 1.95151 -0.00003 -0.00023 0.00033 0.00011 1.95162 A37 1.83244 -0.00004 -0.00040 -0.00023 -0.00066 1.83178 A38 1.87366 0.00002 -0.00044 -0.00032 -0.00076 1.87290 A39 2.12451 0.00002 0.00044 -0.00016 0.00028 2.12479 A40 1.99650 0.00001 -0.00006 0.00021 0.00014 1.99664 A41 2.16201 -0.00003 -0.00032 -0.00006 -0.00037 2.16164 A42 1.99662 -0.00003 -0.00006 0.00002 -0.00005 1.99657 A43 2.12446 0.00004 0.00043 -0.00007 0.00036 2.12482 A44 2.16194 -0.00001 -0.00032 0.00006 -0.00026 2.16168 A45 1.90816 0.00002 -0.00085 -0.00054 -0.00145 1.90671 A46 1.90814 0.00004 -0.00085 -0.00051 -0.00142 1.90672 A47 1.89224 0.00000 -0.00057 -0.00044 -0.00109 1.89114 A48 1.90400 0.00002 -0.00025 0.00005 -0.00020 1.90380 A49 1.92798 0.00001 -0.00004 0.00017 0.00018 1.92816 A50 1.90400 0.00004 -0.00025 0.00005 -0.00020 1.90380 A51 1.92802 -0.00002 -0.00004 0.00010 0.00011 1.92813 A52 1.90727 -0.00005 0.00114 0.00007 0.00117 1.90844 A53 1.03504 -0.00002 0.00582 0.00288 0.00873 1.04377 A54 1.85160 0.00004 0.00713 0.00438 0.01144 1.86304 A55 1.85173 0.00002 0.00713 0.00417 0.01123 1.86296 D1 -1.05349 0.00004 -0.00023 0.00070 0.00047 -1.05302 D2 3.11952 0.00002 -0.00037 0.00013 -0.00023 3.11929 D3 0.95620 0.00002 -0.00046 0.00016 -0.00029 0.95590 D4 1.08085 -0.00005 0.00271 0.00038 0.00305 1.08391 D5 -1.02932 -0.00007 0.00256 -0.00019 0.00235 -1.02697 D6 3.09054 -0.00008 0.00248 -0.00016 0.00229 3.09283 D7 3.11004 0.00001 0.00075 0.00071 0.00145 3.11149 D8 0.99987 -0.00001 0.00060 0.00014 0.00074 1.00062 D9 -1.16345 -0.00001 0.00052 0.00017 0.00068 -1.16277 D10 -0.00004 0.00002 0.00000 0.00006 0.00005 0.00002 D11 2.10616 0.00000 0.00152 0.00062 0.00213 2.10829 D12 -2.09930 0.00000 0.00099 0.00031 0.00129 -2.09801 D13 -2.10642 0.00003 -0.00154 -0.00019 -0.00172 -2.10815 D14 -0.00023 0.00001 -0.00001 0.00036 0.00035 0.00012 D15 2.07750 0.00001 -0.00054 0.00006 -0.00049 2.07702 D16 2.09913 0.00002 -0.00101 -0.00004 -0.00103 2.09809 D17 -2.07787 0.00000 0.00052 0.00052 0.00104 -2.07683 D18 -0.00013 0.00000 -0.00001 0.00021 0.00020 0.00007 D19 -1.43015 0.00004 -0.00282 -0.00061 -0.00339 -1.43354 D20 0.68181 -0.00001 -0.00124 -0.00064 -0.00183 0.67997 D21 2.80067 0.00001 -0.00138 -0.00080 -0.00216 2.79851 D22 -3.08523 0.00000 -0.00053 -0.00015 -0.00069 -3.08592 D23 1.05358 0.00001 -0.00012 -0.00048 -0.00061 1.05297 D24 -0.99039 0.00001 -0.00007 -0.00039 -0.00046 -0.99085 D25 -0.96583 -0.00001 -0.00094 0.00031 -0.00064 -0.96647 D26 -3.11021 0.00000 -0.00053 -0.00001 -0.00055 -3.11077 D27 1.12900 0.00001 -0.00048 0.00007 -0.00041 1.12860 D28 1.16885 0.00001 -0.00124 0.00043 -0.00081 1.16805 D29 -0.97553 0.00003 -0.00083 0.00010 -0.00072 -0.97625 D30 -3.01950 0.00003 -0.00078 0.00019 -0.00058 -3.02007 D31 -1.00783 -0.00002 0.00060 -0.00039 0.00024 -1.00759 D32 2.11478 0.00005 0.00362 0.00007 0.00371 2.11848 D33 1.02975 -0.00010 0.00118 -0.00063 0.00054 1.03030 D34 -2.13083 -0.00002 0.00420 -0.00017 0.00401 -2.12681 D35 3.13285 -0.00003 0.00095 -0.00037 0.00058 3.13343 D36 -0.02773 0.00004 0.00397 0.00008 0.00405 -0.02368 D37 1.05305 0.00000 0.00021 0.00000 0.00022 1.05327 D38 -1.08109 0.00007 -0.00272 0.00001 -0.00267 -1.08376 D39 -3.11036 0.00002 -0.00076 -0.00020 -0.00094 -3.11130 D40 -3.11970 -0.00002 0.00037 0.00015 0.00051 -3.11919 D41 1.02934 0.00005 -0.00256 0.00016 -0.00238 1.02696 D42 -0.99993 0.00000 -0.00060 -0.00005 -0.00065 -1.00058 D43 -0.95625 -0.00002 0.00046 -0.00008 0.00038 -0.95587 D44 -3.09040 0.00005 -0.00247 -0.00007 -0.00251 -3.09290 D45 1.16352 0.00000 -0.00051 -0.00027 -0.00078 1.16274 D46 -1.05333 -0.00002 0.00013 0.00007 0.00021 -1.05312 D47 3.08550 -0.00001 0.00054 -0.00030 0.00024 3.08575 D48 0.99053 -0.00002 0.00008 0.00016 0.00023 0.99076 D49 3.11036 -0.00001 0.00054 -0.00023 0.00032 3.11068 D50 0.96601 0.00000 0.00095 -0.00061 0.00035 0.96636 D51 -1.12897 -0.00001 0.00048 -0.00014 0.00034 -1.12863 D52 0.97558 -0.00004 0.00083 -0.00020 0.00063 0.97621 D53 -1.16877 -0.00003 0.00124 -0.00057 0.00066 -1.16810 D54 3.01944 -0.00004 0.00078 -0.00011 0.00065 3.02010 D55 -2.11485 -0.00004 -0.00362 0.00005 -0.00359 -2.11844 D56 1.00805 0.00002 -0.00059 0.00003 -0.00058 1.00746 D57 2.13110 -0.00002 -0.00418 -0.00027 -0.00444 2.12666 D58 -1.02918 0.00005 -0.00115 -0.00029 -0.00144 -1.03062 D59 0.02776 -0.00004 -0.00397 -0.00013 -0.00410 0.02366 D60 -3.13253 0.00002 -0.00094 -0.00016 -0.00109 -3.13362 D61 -0.68137 -0.00002 0.00126 -0.00005 0.00116 -0.68021 D62 1.43041 -0.00005 0.00283 0.00021 0.00300 1.43340 D63 -2.80034 -0.00002 0.00140 0.00028 0.00166 -2.79868 D64 -0.73979 -0.00002 0.00074 -0.00046 0.00020 -0.73959 D65 0.99609 -0.00003 0.00624 0.00259 0.00891 1.00500 D66 0.73966 0.00003 -0.00075 0.00067 0.00001 0.73966 D67 -0.99601 0.00000 -0.00624 -0.00273 -0.00905 -1.00507 D68 -0.00010 0.00001 0.00000 0.00016 0.00016 0.00006 D69 2.11907 0.00000 -0.00012 0.00013 0.00001 2.11908 D70 -2.13799 -0.00002 -0.00099 -0.00022 -0.00121 -2.13920 D71 -2.11916 0.00000 0.00012 0.00001 0.00013 -2.11902 D72 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 D73 2.02614 -0.00003 -0.00087 -0.00037 -0.00124 2.02490 D74 2.13789 0.00002 0.00099 0.00038 0.00137 2.13927 D75 -2.02612 0.00001 0.00087 0.00035 0.00123 -2.02489 D76 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 D77 1.90906 0.00002 -0.00563 -0.00333 -0.00896 1.90010 D78 -2.25931 0.00004 -0.00480 -0.00340 -0.00820 -2.26752 D79 -0.18018 0.00000 -0.00549 -0.00335 -0.00883 -0.18901 D80 -1.90884 -0.00005 0.00564 0.00297 0.00861 -1.90023 D81 0.18017 0.00002 0.00548 0.00334 0.00882 0.18900 D82 2.25927 -0.00003 0.00480 0.00346 0.00825 2.26752 D83 -0.00012 -0.00001 -0.00001 0.00020 0.00019 0.00007 D84 -3.12226 -0.00008 -0.00310 -0.00027 -0.00337 -3.12563 D85 3.12232 0.00006 0.00311 0.00017 0.00328 3.12560 D86 0.00018 -0.00001 0.00001 -0.00029 -0.00029 -0.00010 D87 0.30049 0.00002 0.00923 0.00561 0.01485 0.31534 D88 2.37199 0.00007 0.00846 0.00544 0.01387 2.38586 D89 -1.81441 0.00003 0.00967 0.00567 0.01530 -1.79910 D90 -0.30049 -0.00003 -0.00923 -0.00562 -0.01485 -0.31534 D91 -2.37198 -0.00007 -0.00845 -0.00545 -0.01388 -2.38586 D92 1.81439 -0.00003 -0.00968 -0.00563 -0.01526 1.79912 D93 0.50575 0.00001 -0.00464 -0.00226 -0.00705 0.49870 D94 1.58754 0.00000 0.00386 0.00225 0.00623 1.59376 D95 -1.58776 0.00002 -0.00387 -0.00189 -0.00587 -1.59363 D96 -0.50597 0.00001 0.00463 0.00263 0.00741 -0.49856 D97 2.60057 0.00001 -0.00426 -0.00205 -0.00644 2.59414 D98 -2.60082 0.00000 0.00425 0.00247 0.00684 -2.59398 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.031124 0.001800 NO RMS Displacement 0.003525 0.001200 NO Predicted change in Energy=-6.414111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696509 -0.776808 1.414796 2 6 0 0.774697 -1.295133 -0.047590 3 6 0 0.774438 1.294953 -0.047588 4 6 0 0.696370 0.776573 1.414791 5 1 0 -0.203369 -1.181490 1.887868 6 1 0 1.551106 -1.166423 1.975487 7 1 0 -0.203504 1.181148 1.887962 8 1 0 1.550952 1.166289 1.975432 9 6 0 -0.461061 -0.777594 -0.829967 10 1 0 -0.444671 -1.184092 -1.845611 11 6 0 -0.460982 0.777763 -0.829755 12 1 0 -0.444551 1.184555 -1.845274 13 1 0 0.798473 2.387870 -0.069871 14 1 0 0.798825 -2.388053 -0.069929 15 6 0 1.986688 0.669623 -0.704837 16 1 0 2.786328 1.274734 -1.121994 17 6 0 1.986860 -0.669623 -0.704802 18 1 0 2.786591 -1.274587 -1.122000 19 8 0 -1.710220 -1.146006 -0.245089 20 8 0 -1.710095 1.146129 -0.244771 21 6 0 -2.317789 0.000014 0.316447 22 1 0 -3.385367 0.000106 0.063829 23 1 0 -2.201938 -0.000127 1.412699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553495 0.000000 3 C 2.537091 2.590086 0.000000 4 C 1.553381 2.537057 1.553501 0.000000 5 H 1.094233 2.171526 3.291636 2.206205 0.000000 6 H 1.093851 2.170764 3.279392 2.195492 1.756726 7 H 2.206241 3.291687 2.171560 1.094232 2.362638 8 H 2.195452 3.279297 2.170746 1.093850 2.932128 9 C 2.525654 1.551469 2.536538 2.965471 2.759740 10 H 3.478278 2.175331 3.296176 3.971951 3.741269 11 C 2.965549 2.536845 1.550978 2.525362 3.360136 12 H 3.972029 3.296526 2.174810 3.477955 4.426363 13 H 3.497116 3.683147 1.093409 2.193383 4.192465 14 H 2.193396 1.093414 3.683154 3.497105 2.508616 15 C 2.872206 2.400242 1.514121 2.483784 3.865888 16 H 3.874464 3.435873 2.280890 3.324360 4.902101 17 C 2.483786 1.514111 2.400303 2.872198 3.432354 18 H 3.324389 2.280899 3.435936 3.874480 4.243564 19 O 2.946840 2.497210 3.488669 3.499026 2.611775 20 O 3.499083 3.488958 2.496785 2.946487 3.498025 21 C 3.300881 3.372447 3.372130 3.300691 2.887229 22 H 4.369258 4.358462 4.358098 4.369047 3.853362 23 H 3.000705 3.559472 3.559282 3.000575 2.369743 6 7 8 9 10 6 H 0.000000 7 H 2.932134 0.000000 8 H 2.332712 1.756698 0.000000 9 C 3.474273 3.360080 3.961962 0.000000 10 H 4.310942 4.426294 4.909905 1.094094 0.000000 11 C 3.962037 2.759528 3.473889 1.555357 2.209322 12 H 4.909985 3.741010 4.310471 2.209332 2.368647 13 H 4.169286 2.508634 2.498350 3.490607 4.178226 14 H 2.498405 4.192516 4.169237 2.181410 2.479687 15 C 3.277946 3.432376 2.760505 2.846326 3.263300 16 H 4.132724 4.243547 3.336460 3.852644 4.124173 17 C 2.760551 3.865938 3.277841 2.453496 2.734679 18 H 3.336548 4.902160 4.132647 3.298413 3.312530 19 O 3.945582 3.497963 4.573037 1.427658 2.040768 20 O 4.573059 2.611434 3.945140 2.367118 3.097405 21 C 4.368219 2.887029 4.368019 2.316544 3.095993 22 H 5.420700 3.853125 5.420466 3.155195 3.700808 23 H 3.970178 2.369604 3.970060 2.943579 3.886688 11 12 13 14 15 11 C 0.000000 12 H 1.094088 0.000000 13 H 2.180847 2.478937 0.000000 14 H 3.490965 4.178679 4.775923 0.000000 15 C 2.453240 2.734351 2.183440 3.341184 0.000000 16 H 3.298091 3.312076 2.509503 4.298025 1.086096 17 C 2.846484 3.263497 3.341207 2.183459 1.339246 18 H 3.852827 4.124413 4.298044 2.509557 2.143320 19 O 2.367133 3.097422 4.337340 2.805115 4.144274 20 O 1.427649 2.040756 2.804536 4.337705 3.755652 21 C 2.316550 3.095996 3.944894 3.945305 4.474363 22 H 3.155197 3.700809 4.819109 4.819611 5.467913 23 H 2.943577 3.886678 4.111327 4.111563 4.741003 16 17 18 19 20 16 H 0.000000 17 C 2.143297 0.000000 18 H 2.549321 1.086096 0.000000 19 O 5.181495 3.755886 4.583320 0.000000 20 O 4.582999 4.144401 5.181658 2.292134 0.000000 21 C 5.453993 4.474525 5.454213 1.413444 1.413449 22 H 6.412540 5.468104 6.412808 2.053075 2.053080 23 H 5.738705 4.741104 5.738848 2.074388 2.074372 21 22 23 21 C 0.000000 22 H 1.097059 0.000000 23 H 1.102357 1.794424 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.704437 0.776813 1.433491 2 6 0 -0.798554 1.295063 -0.027983 3 6 0 -0.798093 -1.295022 -0.027864 4 6 0 -0.704177 -0.776567 1.433557 5 1 0 0.200497 1.181588 1.896737 6 1 0 -1.552921 1.166389 2.003419 7 1 0 0.200817 -1.181051 1.896938 8 1 0 -1.552586 -1.166323 2.003470 9 6 0 0.428668 0.777584 -0.823719 10 1 0 0.401210 1.184033 -1.839143 11 6 0 0.428713 -0.777773 -0.823435 12 1 0 0.401279 -1.184614 -1.838696 13 1 0 -0.822283 -2.387943 -0.049834 14 1 0 -0.823009 2.387980 -0.050108 15 6 0 -2.017463 -0.669817 -0.671928 16 1 0 -2.821542 -1.275010 -1.080343 17 6 0 -2.017740 0.669428 -0.671953 18 1 0 -2.822005 1.274311 -1.080464 19 8 0 1.684081 1.146120 -0.252468 20 8 0 1.684138 -1.146015 -0.252043 21 6 0 2.297807 0.000174 0.302484 22 1 0 3.362576 0.000153 0.038279 23 1 0 2.193876 0.000357 1.399931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121904 1.1801074 1.0811677 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7824241600 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000155 0.000194 -0.000103 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601660480 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0092 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 0.000147977 -0.000500828 0.000340687 2 6 -0.000247123 -0.000164887 -0.000312782 3 6 -0.000113351 0.000234071 -0.000212475 4 6 0.000174562 0.000504356 0.000358786 5 1 -0.000225882 0.000490542 -0.000170115 6 1 -0.000027832 0.000014100 -0.000048922 7 1 -0.000227713 -0.000494474 -0.000174644 8 1 -0.000026772 -0.000012283 -0.000049007 9 6 0.000104982 0.000411463 0.000229853 10 1 0.000013681 -0.000039500 -0.000104183 11 6 -0.000007469 -0.000491378 0.000130580 12 1 -0.000004586 0.000027593 -0.000121236 13 1 0.000037092 -0.000007909 -0.000031984 14 1 0.000018436 0.000017333 -0.000044697 15 6 0.000171520 -0.000006981 0.000039396 16 1 -0.000008758 0.000004152 -0.000015913 17 6 0.000139919 0.000012085 0.000034990 18 1 -0.000007131 -0.000001406 -0.000013195 19 8 -0.000120851 0.000133937 0.000110457 20 8 -0.000145973 -0.000132680 0.000115927 21 6 0.000297570 0.000005178 -0.000409981 22 1 -0.000135444 -0.000000478 0.000096860 23 1 0.000193143 -0.000002006 0.000251596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504356 RMS 0.000201978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302660 RMS 0.000067475 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -6.82D-06 DEPred=-6.41D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 2.4000D+00 1.9787D-01 Trust test= 1.06D+00 RLast= 6.60D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00990 0.01069 0.01779 0.02059 Eigenvalues --- 0.02106 0.02375 0.02647 0.02965 0.03070 Eigenvalues --- 0.03513 0.03908 0.04022 0.04416 0.04814 Eigenvalues --- 0.05037 0.05073 0.05292 0.05495 0.05573 Eigenvalues --- 0.05704 0.05921 0.06359 0.06671 0.06867 Eigenvalues --- 0.07067 0.07482 0.07576 0.07953 0.08415 Eigenvalues --- 0.08658 0.09958 0.11334 0.12258 0.13017 Eigenvalues --- 0.14685 0.15456 0.15998 0.18516 0.20473 Eigenvalues --- 0.22144 0.25182 0.25288 0.26895 0.30123 Eigenvalues --- 0.31399 0.32587 0.32723 0.32732 0.33439 Eigenvalues --- 0.34173 0.34867 0.34957 0.35356 0.35370 Eigenvalues --- 0.36659 0.36808 0.37653 0.38795 0.39235 Eigenvalues --- 0.40143 0.44487 0.47008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.98876905D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83863 0.05420 -2.66952 2.07275 -0.29605 Iteration 1 RMS(Cart)= 0.00330519 RMS(Int)= 0.00002006 Iteration 2 RMS(Cart)= 0.00001471 RMS(Int)= 0.00001397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93568 0.00017 0.00093 -0.00023 0.00072 2.93639 R2 2.93546 0.00015 0.00019 0.00032 0.00054 2.93600 R3 2.06780 -0.00011 -0.00038 0.00019 -0.00017 2.06763 R4 2.06708 -0.00005 -0.00015 -0.00001 -0.00016 2.06692 R5 2.93185 -0.00006 -0.00045 -0.00005 -0.00050 2.93135 R6 2.06625 -0.00002 -0.00001 -0.00004 -0.00004 2.06621 R7 2.86125 0.00015 -0.00012 0.00007 -0.00005 2.86120 R8 2.93569 0.00016 0.00092 -0.00024 0.00070 2.93639 R9 2.93092 0.00010 0.00025 0.00063 0.00089 2.93182 R10 2.06624 -0.00001 0.00000 -0.00003 -0.00003 2.06622 R11 2.86127 0.00015 -0.00014 0.00006 -0.00008 2.86119 R12 2.06780 -0.00009 -0.00038 0.00019 -0.00017 2.06763 R13 2.06708 -0.00005 -0.00015 -0.00001 -0.00016 2.06692 R14 4.47817 -0.00023 -0.02337 -0.00977 -0.03315 4.44501 R15 4.47790 -0.00020 -0.02318 -0.00958 -0.03277 4.44513 R16 2.06754 0.00011 0.00041 -0.00024 0.00017 2.06771 R17 2.93920 -0.00030 0.00000 -0.00014 -0.00014 2.93906 R18 2.69788 0.00010 -0.00002 0.00027 0.00024 2.69812 R19 2.06753 0.00012 0.00042 -0.00023 0.00019 2.06772 R20 2.69787 0.00010 -0.00001 0.00028 0.00026 2.69813 R21 2.05242 0.00000 0.00000 0.00002 0.00002 2.05244 R22 2.53081 0.00009 -0.00023 0.00051 0.00027 2.53108 R23 2.05242 0.00000 -0.00001 0.00002 0.00002 2.05244 R24 2.67102 -0.00016 -0.00092 0.00032 -0.00061 2.67042 R25 2.67103 -0.00018 -0.00093 0.00032 -0.00062 2.67041 R26 2.07314 0.00011 0.00022 -0.00020 0.00001 2.07315 R27 2.08315 0.00013 0.00033 -0.00009 0.00022 2.08338 A1 1.91097 -0.00002 0.00007 -0.00002 0.00005 1.91102 A2 1.90178 0.00003 0.00075 -0.00029 0.00049 1.90227 A3 1.90113 0.00001 0.00006 0.00005 0.00010 1.90123 A4 1.94955 -0.00011 -0.00168 -0.00032 -0.00200 1.94755 A5 1.93506 0.00004 0.00052 0.00019 0.00071 1.93577 A6 1.86416 0.00006 0.00031 0.00040 0.00070 1.86485 A7 1.90003 -0.00004 -0.00016 -0.00005 -0.00019 1.89984 A8 1.93247 0.00002 -0.00013 0.00005 -0.00008 1.93239 A9 1.88710 -0.00003 -0.00022 0.00004 -0.00019 1.88691 A10 1.91846 0.00000 0.00053 -0.00019 0.00033 1.91879 A11 1.85560 0.00005 -0.00012 0.00025 0.00013 1.85573 A12 1.96752 0.00000 0.00008 -0.00009 -0.00001 1.96751 A13 1.90014 -0.00007 -0.00024 -0.00014 -0.00037 1.89978 A14 1.93245 0.00002 -0.00011 0.00006 -0.00005 1.93240 A15 1.88708 -0.00001 -0.00021 0.00005 -0.00016 1.88692 A16 1.91829 0.00004 0.00066 -0.00006 0.00059 1.91888 A17 1.85574 0.00003 -0.00023 0.00014 -0.00009 1.85566 A18 1.96749 -0.00001 0.00011 -0.00006 0.00004 1.96753 A19 1.91100 -0.00003 0.00005 -0.00004 0.00000 1.91100 A20 1.94960 -0.00013 -0.00172 -0.00036 -0.00207 1.94752 A21 1.93500 0.00005 0.00056 0.00023 0.00079 1.93580 A22 1.90182 0.00005 0.00072 -0.00032 0.00043 1.90225 A23 1.90110 0.00000 0.00008 0.00007 0.00015 1.90125 A24 1.86411 0.00006 0.00034 0.00043 0.00076 1.86487 A25 2.00701 0.00017 -0.00013 -0.00008 -0.00023 2.00679 A26 2.00702 0.00017 -0.00013 -0.00008 -0.00022 2.00680 A27 1.90949 -0.00004 0.00036 -0.00040 -0.00004 1.90944 A28 1.91078 0.00009 0.00026 0.00003 0.00029 1.91106 A29 1.98695 -0.00002 0.00034 0.00036 0.00070 1.98765 A30 1.95160 -0.00004 0.00000 0.00003 0.00004 1.95164 A31 1.87290 0.00002 -0.00050 -0.00008 -0.00059 1.87232 A32 1.83179 -0.00002 -0.00050 0.00008 -0.00041 1.83139 A33 1.91088 0.00006 0.00018 -0.00005 0.00013 1.91101 A34 1.90937 -0.00002 0.00045 -0.00032 0.00013 1.90950 A35 1.98695 -0.00002 0.00034 0.00036 0.00069 1.98765 A36 1.95162 -0.00004 -0.00001 0.00002 0.00001 1.95163 A37 1.83178 0.00000 -0.00049 0.00009 -0.00039 1.83139 A38 1.87290 0.00001 -0.00050 -0.00008 -0.00059 1.87231 A39 2.12479 0.00001 0.00037 -0.00012 0.00024 2.12503 A40 1.99664 -0.00003 0.00025 -0.00013 0.00013 1.99677 A41 2.16164 0.00002 -0.00055 0.00024 -0.00032 2.16132 A42 1.99657 -0.00001 0.00031 -0.00008 0.00023 1.99680 A43 2.12482 0.00000 0.00035 -0.00014 0.00020 2.12502 A44 2.16168 0.00001 -0.00058 0.00021 -0.00038 2.16130 A45 1.90671 0.00003 -0.00068 -0.00069 -0.00133 1.90538 A46 1.90672 0.00002 -0.00068 -0.00070 -0.00135 1.90538 A47 1.89114 -0.00003 -0.00069 -0.00004 -0.00071 1.89044 A48 1.90380 0.00005 0.00017 0.00027 0.00044 1.90424 A49 1.92816 0.00001 0.00021 -0.00022 -0.00003 1.92813 A50 1.90380 0.00004 0.00017 0.00027 0.00044 1.90424 A51 1.92813 0.00002 0.00022 -0.00018 0.00002 1.92815 A52 1.90844 -0.00009 -0.00008 -0.00008 -0.00015 1.90829 A53 1.04377 -0.00004 0.00432 0.00227 0.00661 1.05038 A54 1.86304 -0.00004 0.00584 0.00262 0.00849 1.87153 A55 1.86296 -0.00002 0.00589 0.00267 0.00859 1.87155 D1 -1.05302 0.00003 0.00008 -0.00017 -0.00009 -1.05310 D2 3.11929 0.00004 -0.00039 0.00006 -0.00033 3.11897 D3 0.95590 0.00005 -0.00026 0.00011 -0.00014 0.95577 D4 1.08391 -0.00010 -0.00146 -0.00076 -0.00221 1.08169 D5 -1.02697 -0.00009 -0.00193 -0.00053 -0.00245 -1.02942 D6 3.09283 -0.00008 -0.00180 -0.00048 -0.00227 3.09056 D7 3.11149 -0.00001 -0.00064 -0.00042 -0.00106 3.11044 D8 1.00062 0.00000 -0.00111 -0.00019 -0.00130 0.99932 D9 -1.16277 0.00001 -0.00098 -0.00014 -0.00111 -1.16388 D10 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 D11 2.10829 -0.00005 -0.00017 -0.00068 -0.00084 2.10744 D12 -2.09801 -0.00003 -0.00050 -0.00023 -0.00072 -2.09873 D13 -2.10815 0.00004 0.00006 0.00056 0.00062 -2.10753 D14 0.00012 -0.00001 -0.00010 -0.00010 -0.00019 -0.00007 D15 2.07702 0.00002 -0.00043 0.00036 -0.00007 2.07694 D16 2.09809 0.00002 0.00043 0.00015 0.00058 2.09867 D17 -2.07683 -0.00003 0.00028 -0.00051 -0.00023 -2.07706 D18 0.00007 0.00000 -0.00006 -0.00006 -0.00011 -0.00004 D19 -1.43354 0.00007 -0.00070 -0.00083 -0.00155 -1.43509 D20 0.67997 -0.00001 -0.00116 -0.00125 -0.00244 0.67753 D21 2.79851 0.00001 -0.00133 -0.00096 -0.00231 2.79620 D22 -3.08592 0.00001 0.00039 -0.00005 0.00033 -3.08558 D23 1.05297 0.00002 -0.00002 0.00015 0.00013 1.05310 D24 -0.99085 0.00000 0.00022 -0.00020 0.00001 -0.99084 D25 -0.96647 0.00001 0.00046 -0.00014 0.00032 -0.96615 D26 -3.11077 0.00002 0.00005 0.00006 0.00012 -3.11065 D27 1.12860 0.00000 0.00029 -0.00029 0.00000 1.12859 D28 1.16805 0.00004 0.00079 -0.00020 0.00058 1.16863 D29 -0.97625 0.00005 0.00038 0.00000 0.00038 -0.97587 D30 -3.02007 0.00003 0.00062 -0.00035 0.00026 -3.01982 D31 -1.00759 -0.00006 0.00015 -0.00003 0.00011 -1.00748 D32 2.11848 0.00000 0.00453 -0.00101 0.00352 2.12200 D33 1.03030 -0.00010 -0.00021 0.00006 -0.00014 1.03016 D34 -2.12681 -0.00004 0.00418 -0.00092 0.00327 -2.12355 D35 3.13343 -0.00006 0.00041 -0.00006 0.00035 3.13379 D36 -0.02368 0.00000 0.00480 -0.00104 0.00376 -0.01992 D37 1.05327 -0.00005 -0.00027 0.00000 -0.00028 1.05299 D38 -1.08376 0.00009 0.00135 0.00067 0.00201 -1.08175 D39 -3.11130 -0.00001 0.00050 0.00029 0.00079 -3.11052 D40 -3.11919 -0.00004 0.00031 -0.00013 0.00018 -3.11901 D41 1.02696 0.00010 0.00193 0.00054 0.00247 1.02944 D42 -1.00058 0.00000 0.00108 0.00017 0.00125 -0.99933 D43 -0.95587 -0.00005 0.00023 -0.00013 0.00010 -0.95577 D44 -3.09290 0.00010 0.00186 0.00054 0.00239 -3.09051 D45 1.16274 0.00000 0.00100 0.00017 0.00117 1.16391 D46 -1.05312 -0.00002 0.00013 -0.00004 0.00009 -1.05303 D47 3.08575 0.00000 -0.00026 0.00017 -0.00009 3.08566 D48 0.99076 0.00001 -0.00016 0.00026 0.00012 0.99088 D49 3.11068 -0.00002 0.00002 0.00001 0.00002 3.11070 D50 0.96636 0.00000 -0.00038 0.00022 -0.00016 0.96620 D51 -1.12863 0.00001 -0.00027 0.00031 0.00004 -1.12858 D52 0.97621 -0.00005 -0.00035 0.00003 -0.00032 0.97589 D53 -1.16810 -0.00003 -0.00075 0.00024 -0.00050 -1.16860 D54 3.02010 -0.00002 -0.00064 0.00033 -0.00030 3.01980 D55 -2.11844 -0.00001 -0.00456 0.00098 -0.00358 -2.12202 D56 1.00746 0.00006 -0.00006 0.00013 0.00008 1.00754 D57 2.12666 0.00006 -0.00406 0.00103 -0.00303 2.12362 D58 -1.03062 0.00013 0.00045 0.00018 0.00063 -1.02999 D59 0.02366 0.00000 -0.00478 0.00105 -0.00373 0.01993 D60 -3.13362 0.00007 -0.00027 0.00020 -0.00007 -3.13369 D61 -0.68021 0.00002 0.00134 0.00143 0.00281 -0.67740 D62 1.43340 -0.00006 0.00081 0.00094 0.00176 1.43517 D63 -2.79868 0.00000 0.00147 0.00109 0.00258 -2.79611 D64 -0.73959 -0.00002 -0.00037 0.00077 0.00044 -0.73915 D65 1.00500 -0.00004 0.00446 0.00295 0.00737 1.01237 D66 0.73966 0.00001 0.00031 -0.00082 -0.00055 0.73911 D67 -1.00507 0.00005 -0.00442 -0.00292 -0.00730 -1.01237 D68 0.00006 0.00000 -0.00004 -0.00005 -0.00009 -0.00003 D69 2.11908 -0.00001 0.00064 -0.00047 0.00017 2.11925 D70 -2.13920 -0.00001 -0.00025 -0.00050 -0.00075 -2.13995 D71 -2.11902 0.00001 -0.00068 0.00042 -0.00025 -2.11928 D72 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 D73 2.02490 0.00000 -0.00088 -0.00003 -0.00092 2.02398 D74 2.13927 0.00001 0.00020 0.00045 0.00066 2.13993 D75 -2.02489 0.00001 0.00088 0.00003 0.00091 -2.02398 D76 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 D77 1.90010 0.00008 -0.00451 -0.00175 -0.00625 1.89385 D78 -2.26752 0.00003 -0.00419 -0.00208 -0.00628 -2.27379 D79 -0.18901 -0.00001 -0.00468 -0.00204 -0.00672 -0.19573 D80 -1.90023 -0.00006 0.00460 0.00184 0.00645 -1.89379 D81 0.18900 0.00000 0.00468 0.00204 0.00673 0.19573 D82 2.26752 -0.00003 0.00418 0.00207 0.00626 2.27378 D83 0.00007 0.00000 -0.00005 -0.00006 -0.00011 -0.00004 D84 -3.12563 -0.00006 -0.00455 0.00095 -0.00360 -3.12923 D85 3.12560 0.00007 0.00458 -0.00093 0.00365 3.12924 D86 -0.00010 0.00001 0.00008 0.00008 0.00016 0.00005 D87 0.31534 0.00001 0.00789 0.00347 0.01135 0.32669 D88 2.38586 0.00007 0.00779 0.00392 0.01172 2.39758 D89 -1.79910 0.00000 0.00793 0.00385 0.01179 -1.78731 D90 -0.31534 -0.00001 -0.00789 -0.00347 -0.01135 -0.32669 D91 -2.38586 -0.00007 -0.00779 -0.00392 -0.01172 -2.39758 D92 1.79912 0.00000 -0.00794 -0.00388 -0.01183 1.78730 D93 0.49870 0.00002 -0.00381 -0.00189 -0.00565 0.49305 D94 1.59376 -0.00004 0.00312 0.00149 0.00457 1.59834 D95 -1.59363 0.00003 -0.00323 -0.00157 -0.00476 -1.59839 D96 -0.49856 -0.00003 0.00371 0.00180 0.00546 -0.49310 D97 2.59414 0.00002 -0.00353 -0.00174 -0.00522 2.58891 D98 -2.59398 -0.00003 0.00341 0.00163 0.00500 -2.58898 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.027973 0.001800 NO RMS Displacement 0.003307 0.001200 NO Predicted change in Energy=-6.168394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693893 -0.776887 1.414622 2 6 0 0.774035 -1.295287 -0.048033 3 6 0 0.774132 1.295397 -0.047818 4 6 0 0.693936 0.776778 1.414753 5 1 0 -0.207623 -1.179438 1.886178 6 1 0 1.547035 -1.167352 1.976769 7 1 0 -0.207600 1.179274 1.886317 8 1 0 1.547067 1.167127 1.976998 9 6 0 -0.460544 -0.777622 -0.831663 10 1 0 -0.443130 -1.184314 -1.847311 11 6 0 -0.460602 0.777659 -0.831639 12 1 0 -0.443224 1.184376 -1.847281 13 1 0 0.798511 2.388296 -0.069908 14 1 0 0.798391 -2.388181 -0.070280 15 6 0 1.987165 0.669773 -0.703239 16 1 0 2.786160 1.274510 -1.122196 17 6 0 1.987094 -0.669615 -0.703370 18 1 0 2.786058 -1.274336 -1.122409 19 8 0 -1.711014 -1.145547 -0.248978 20 8 0 -1.711103 1.145478 -0.248938 21 6 0 -2.313599 -0.000067 0.318194 22 1 0 -3.383613 -0.000105 0.076072 23 1 0 -2.187135 -0.000095 1.413392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553873 0.000000 3 C 2.537623 2.590684 0.000000 4 C 1.553665 2.537640 1.553870 0.000000 5 H 1.094140 2.172153 3.290743 2.204956 0.000000 6 H 1.093766 2.171110 3.280466 2.196196 1.757036 7 H 2.204938 3.290710 2.172133 1.094140 2.358712 8 H 2.196216 3.280520 2.171120 1.093766 2.931476 9 C 2.525573 1.551205 2.536976 2.965699 2.759001 10 H 3.478365 2.175133 3.296797 3.972388 3.740912 11 C 2.965664 2.536824 1.551450 2.525715 3.358684 12 H 3.972354 3.296626 2.175396 3.478525 4.425137 13 H 3.497593 3.683730 1.093394 2.193660 4.191337 14 H 2.193655 1.093391 3.683726 3.497599 2.510150 15 C 2.872405 2.400508 1.514077 2.483904 3.865456 16 H 3.875726 3.436034 2.281004 3.325845 4.902541 17 C 2.483901 1.514082 2.400478 2.872413 3.432559 18 H 3.325828 2.280999 3.436003 3.875723 4.245318 19 O 2.947381 2.497653 3.489216 3.499589 2.611556 20 O 3.499561 3.489070 2.497863 2.947545 3.496342 21 C 3.294026 3.368263 3.368424 3.294116 2.878302 22 H 4.361326 4.356482 4.356664 4.361424 3.841123 23 H 2.983912 3.547085 3.547188 2.983975 2.352200 6 7 8 9 10 6 H 0.000000 7 H 2.931480 0.000000 8 H 2.334478 1.757050 0.000000 9 C 3.474126 3.358696 3.962465 0.000000 10 H 4.310989 4.425156 4.910753 1.094185 0.000000 11 C 3.962427 2.759092 3.474315 1.555282 2.209352 12 H 4.910713 3.741029 4.311226 2.209347 2.368690 13 H 4.170348 2.510141 2.498283 3.491207 4.179040 14 H 2.498259 4.191304 4.170380 2.181403 2.479618 15 C 3.278899 3.432548 2.761289 2.846528 3.263874 16 H 4.135420 4.245329 3.339444 3.851849 4.123096 17 C 2.761256 3.865430 3.278966 2.453376 2.734868 18 H 3.339390 4.902511 4.135476 3.297223 3.310776 19 O 3.945796 3.496360 4.573677 1.427784 2.040515 20 O 4.573665 2.611701 3.946002 2.366808 3.096850 21 C 4.360954 2.878383 4.361045 2.315292 3.096854 22 H 5.411691 3.841222 5.411798 3.157982 3.707856 23 H 3.952709 2.352261 3.952762 2.936995 3.882797 11 12 13 14 15 11 C 0.000000 12 H 1.094189 0.000000 13 H 2.181685 2.479997 0.000000 14 H 3.491028 4.178816 4.776477 0.000000 15 C 2.453506 2.735039 2.183421 3.341392 0.000000 16 H 3.297385 3.311011 2.509697 4.298029 1.086105 17 C 2.846449 3.263780 3.341380 2.183411 1.339388 18 H 3.851757 4.122980 4.298020 2.509670 2.143244 19 O 2.366801 3.096838 4.337953 2.805920 4.144668 20 O 1.427789 2.040521 2.806209 4.337767 3.756310 21 C 2.315290 3.096851 3.942097 3.941888 4.470859 22 H 3.157982 3.707852 4.818291 4.818038 5.468210 23 H 2.937002 3.882806 4.101058 4.100927 4.727963 16 17 18 19 20 16 H 0.000000 17 C 2.143255 0.000000 18 H 2.548846 1.086105 0.000000 19 O 5.181097 3.756193 4.582917 0.000000 20 O 4.583078 4.144603 5.181014 2.291026 0.000000 21 C 5.450395 4.470777 5.450284 1.413123 1.413122 22 H 6.413002 5.468114 6.412867 2.053116 2.053116 23 H 5.726036 4.727909 5.725960 2.074181 2.074196 21 22 23 21 C 0.000000 22 H 1.097066 0.000000 23 H 1.102476 1.794432 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.702284 0.776766 1.433884 2 6 0 -0.797880 1.295332 -0.027784 3 6 0 -0.798111 -1.295353 -0.027852 4 6 0 -0.702407 -0.776899 1.433845 5 1 0 0.204195 1.179219 1.895913 6 1 0 -1.549406 1.167212 2.005075 7 1 0 0.204050 -1.179493 1.895793 8 1 0 -1.549557 -1.167266 2.005048 9 6 0 0.428305 0.777690 -0.824498 10 1 0 0.400160 1.184495 -1.839860 11 6 0 0.428283 -0.777591 -0.824645 12 1 0 0.400131 -1.184195 -1.840091 13 1 0 -0.822779 -2.388248 -0.049803 14 1 0 -0.822414 2.388229 -0.049652 15 6 0 -2.017982 -0.669594 -0.670324 16 1 0 -2.821400 -1.274244 -1.080864 17 6 0 -2.017843 0.669794 -0.670309 18 1 0 -2.821167 1.274602 -1.080798 19 8 0 1.684894 1.145487 -0.255045 20 8 0 1.684863 -1.145538 -0.255258 21 6 0 2.293390 -0.000087 0.305589 22 1 0 3.360781 -0.000077 0.052152 23 1 0 2.178529 -0.000173 1.402065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115410 1.1807158 1.0819564 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8518653499 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.95D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 -0.000148 0.000056 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601672111 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0092 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 0.000161656 -0.000319019 0.000162798 2 6 -0.000135758 -0.000085066 0.000010414 3 6 -0.000202310 0.000050480 -0.000039899 4 6 0.000148825 0.000317121 0.000153882 5 1 -0.000167592 0.000287890 -0.000157572 6 1 0.000002149 0.000029463 -0.000013191 7 1 -0.000166614 -0.000285895 -0.000155154 8 1 0.000001693 -0.000030282 -0.000013078 9 6 0.000036927 0.000303336 0.000026738 10 1 0.000000716 -0.000010814 -0.000026523 11 6 0.000092584 -0.000263618 0.000076848 12 1 0.000010021 0.000016804 -0.000017909 13 1 -0.000009105 -0.000013185 -0.000056700 14 1 0.000000278 0.000008466 -0.000050246 15 6 0.000072139 -0.000151510 -0.000109706 16 1 0.000017619 0.000018008 0.000074363 17 6 0.000088193 0.000149068 -0.000107276 18 1 0.000016813 -0.000019360 0.000073013 19 8 -0.000075844 -0.000014568 0.000023174 20 8 -0.000063857 0.000013267 0.000021122 21 6 0.000119178 -0.000002675 -0.000120194 22 1 -0.000030158 0.000000423 0.000027058 23 1 0.000082449 0.000001663 0.000218038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319019 RMS 0.000121494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189440 RMS 0.000039439 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -1.16D-05 DEPred=-6.17D-07 R= 1.89D+01 TightC=F SS= 1.41D+00 RLast= 6.24D-02 DXNew= 2.4000D+00 1.8708D-01 Trust test= 1.89D+01 RLast= 6.24D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00975 0.01072 0.01783 0.02106 Eigenvalues --- 0.02266 0.02369 0.02542 0.02648 0.03009 Eigenvalues --- 0.03511 0.03640 0.04013 0.04414 0.04746 Eigenvalues --- 0.05022 0.05072 0.05270 0.05486 0.05574 Eigenvalues --- 0.05717 0.05750 0.06356 0.06401 0.06676 Eigenvalues --- 0.07069 0.07242 0.07550 0.07946 0.08185 Eigenvalues --- 0.08755 0.08993 0.10124 0.12313 0.12971 Eigenvalues --- 0.14715 0.15503 0.15999 0.18515 0.20902 Eigenvalues --- 0.22162 0.24509 0.25133 0.26903 0.30166 Eigenvalues --- 0.31302 0.31985 0.32587 0.32722 0.33217 Eigenvalues --- 0.33862 0.34868 0.34956 0.35356 0.35366 Eigenvalues --- 0.36657 0.36806 0.37214 0.37996 0.38782 Eigenvalues --- 0.40145 0.42909 0.47463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.18408200D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.35283 -1.47838 -0.96578 1.94540 -0.85407 Iteration 1 RMS(Cart)= 0.00348720 RMS(Int)= 0.00001664 Iteration 2 RMS(Cart)= 0.00001495 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93639 0.00002 0.00053 -0.00001 0.00052 2.93691 R2 2.93600 0.00006 0.00088 -0.00023 0.00064 2.93664 R3 2.06763 -0.00004 -0.00011 -0.00014 -0.00026 2.06737 R4 2.06692 -0.00002 -0.00018 -0.00001 -0.00018 2.06673 R5 2.93135 0.00002 0.00053 -0.00027 0.00025 2.93161 R6 2.06621 -0.00001 -0.00007 0.00003 -0.00004 2.06617 R7 2.86120 0.00012 0.00017 0.00022 0.00040 2.86160 R8 2.93639 0.00003 0.00053 -0.00001 0.00052 2.93691 R9 2.93182 -0.00006 0.00003 -0.00031 -0.00028 2.93154 R10 2.06622 -0.00001 -0.00007 0.00003 -0.00004 2.06617 R11 2.86119 0.00012 0.00018 0.00022 0.00041 2.86160 R12 2.06763 -0.00004 -0.00011 -0.00014 -0.00026 2.06737 R13 2.06692 -0.00002 -0.00018 -0.00001 -0.00018 2.06673 R14 4.44501 -0.00012 -0.02796 -0.00702 -0.03498 4.41004 R15 4.44513 -0.00014 -0.02811 -0.00702 -0.03512 4.41000 R16 2.06771 0.00003 0.00008 0.00004 0.00013 2.06784 R17 2.93906 -0.00019 -0.00067 0.00010 -0.00057 2.93849 R18 2.69812 0.00008 0.00041 0.00002 0.00043 2.69855 R19 2.06772 0.00002 0.00008 0.00004 0.00012 2.06784 R20 2.69813 0.00008 0.00040 0.00002 0.00042 2.69855 R21 2.05244 -0.00001 0.00003 -0.00004 -0.00002 2.05243 R22 2.53108 -0.00007 0.00052 -0.00083 -0.00030 2.53078 R23 2.05244 -0.00001 0.00003 -0.00005 -0.00002 2.05243 R24 2.67042 -0.00003 -0.00039 -0.00006 -0.00045 2.66997 R25 2.67041 -0.00002 -0.00038 -0.00007 -0.00045 2.66996 R26 2.07315 0.00002 0.00004 -0.00013 -0.00009 2.07307 R27 2.08338 0.00009 0.00037 0.00011 0.00048 2.08386 A1 1.91102 -0.00002 -0.00001 -0.00008 -0.00009 1.91093 A2 1.90227 0.00002 0.00015 -0.00015 -0.00001 1.90226 A3 1.90123 0.00001 0.00032 0.00050 0.00082 1.90206 A4 1.94755 -0.00008 -0.00258 -0.00008 -0.00267 1.94487 A5 1.93577 0.00002 0.00092 -0.00023 0.00068 1.93646 A6 1.86485 0.00004 0.00128 0.00006 0.00135 1.86620 A7 1.89984 -0.00001 -0.00054 0.00032 -0.00022 1.89962 A8 1.93239 0.00001 0.00022 0.00015 0.00037 1.93276 A9 1.88691 -0.00002 -0.00028 -0.00016 -0.00044 1.88648 A10 1.91879 0.00000 0.00028 -0.00022 0.00006 1.91885 A11 1.85573 0.00002 0.00031 0.00006 0.00037 1.85610 A12 1.96751 0.00000 -0.00002 -0.00014 -0.00016 1.96736 A13 1.89978 0.00000 -0.00047 0.00032 -0.00015 1.89963 A14 1.93240 0.00001 0.00021 0.00015 0.00036 1.93276 A15 1.88692 -0.00003 -0.00029 -0.00016 -0.00045 1.88648 A16 1.91888 -0.00001 0.00018 -0.00023 -0.00004 1.91884 A17 1.85566 0.00003 0.00039 0.00006 0.00045 1.85611 A18 1.96753 0.00000 -0.00004 -0.00014 -0.00018 1.96735 A19 1.91100 -0.00002 0.00000 -0.00008 -0.00007 1.91093 A20 1.94752 -0.00007 -0.00255 -0.00008 -0.00265 1.94488 A21 1.93580 0.00002 0.00089 -0.00023 0.00066 1.93645 A22 1.90225 0.00001 0.00017 -0.00016 0.00002 1.90226 A23 1.90125 0.00002 0.00030 0.00051 0.00081 1.90206 A24 1.86487 0.00004 0.00126 0.00006 0.00132 1.86620 A25 2.00679 0.00012 0.00146 -0.00020 0.00127 2.00806 A26 2.00680 0.00012 0.00146 -0.00019 0.00127 2.00806 A27 1.90944 -0.00001 -0.00030 0.00043 0.00013 1.90957 A28 1.91106 0.00003 0.00028 -0.00011 0.00017 1.91123 A29 1.98765 -0.00002 0.00041 -0.00007 0.00034 1.98799 A30 1.95164 -0.00002 0.00015 0.00010 0.00025 1.95189 A31 1.87232 0.00000 -0.00037 -0.00019 -0.00056 1.87176 A32 1.83139 0.00002 -0.00016 -0.00019 -0.00035 1.83104 A33 1.91101 0.00004 0.00033 -0.00010 0.00023 1.91124 A34 1.90950 -0.00002 -0.00036 0.00042 0.00005 1.90956 A35 1.98765 -0.00002 0.00041 -0.00007 0.00034 1.98799 A36 1.95163 -0.00002 0.00016 0.00010 0.00026 1.95189 A37 1.83139 0.00001 -0.00016 -0.00018 -0.00035 1.83104 A38 1.87231 0.00001 -0.00037 -0.00019 -0.00056 1.87176 A39 2.12503 -0.00003 -0.00008 -0.00011 -0.00018 2.12485 A40 1.99677 0.00000 0.00012 -0.00001 0.00011 1.99688 A41 2.16132 0.00003 -0.00004 0.00010 0.00007 2.16138 A42 1.99680 -0.00002 0.00009 -0.00001 0.00008 1.99688 A43 2.12502 -0.00002 -0.00007 -0.00011 -0.00017 2.12485 A44 2.16130 0.00004 -0.00002 0.00010 0.00009 2.16139 A45 1.90538 0.00000 -0.00122 -0.00013 -0.00136 1.90402 A46 1.90538 0.00000 -0.00121 -0.00013 -0.00135 1.90402 A47 1.89044 -0.00003 -0.00043 -0.00047 -0.00091 1.88953 A48 1.90424 0.00001 0.00060 -0.00056 0.00004 1.90428 A49 1.92813 0.00002 -0.00011 0.00051 0.00041 1.92854 A50 1.90424 0.00001 0.00060 -0.00057 0.00003 1.90427 A51 1.92815 0.00002 -0.00010 0.00047 0.00038 1.92853 A52 1.90829 -0.00003 -0.00054 0.00058 0.00003 1.90832 A53 1.05038 -0.00003 0.00498 0.00166 0.00665 1.05703 A54 1.87153 -0.00004 0.00624 0.00131 0.00753 1.87906 A55 1.87155 -0.00005 0.00620 0.00132 0.00750 1.87906 D1 -1.05310 0.00003 0.00014 0.00001 0.00015 -1.05296 D2 3.11897 0.00003 0.00000 -0.00002 -0.00002 3.11895 D3 0.95577 0.00004 0.00007 0.00016 0.00023 0.95600 D4 1.08169 -0.00006 -0.00297 -0.00024 -0.00321 1.07848 D5 -1.02942 -0.00007 -0.00310 -0.00027 -0.00338 -1.03280 D6 3.09056 -0.00006 -0.00303 -0.00009 -0.00313 3.08744 D7 3.11044 0.00001 -0.00118 0.00003 -0.00115 3.10928 D8 0.99932 0.00001 -0.00132 0.00000 -0.00132 0.99800 D9 -1.16388 0.00002 -0.00125 0.00018 -0.00107 -1.16494 D10 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 D11 2.10744 -0.00003 -0.00144 -0.00029 -0.00172 2.10572 D12 -2.09873 -0.00002 -0.00093 -0.00042 -0.00135 -2.10008 D13 -2.10753 0.00004 0.00151 0.00031 0.00181 -2.10572 D14 -0.00007 0.00000 0.00007 0.00000 0.00007 0.00000 D15 2.07694 0.00002 0.00057 -0.00013 0.00044 2.07738 D16 2.09867 0.00002 0.00098 0.00044 0.00142 2.10009 D17 -2.07706 -0.00002 -0.00047 0.00013 -0.00032 -2.07738 D18 -0.00004 0.00000 0.00004 0.00000 0.00004 0.00000 D19 -1.43509 0.00003 -0.00118 -0.00077 -0.00194 -1.43703 D20 0.67753 -0.00003 -0.00276 -0.00103 -0.00377 0.67376 D21 2.79620 -0.00002 -0.00233 -0.00132 -0.00365 2.79255 D22 -3.08558 0.00000 0.00027 0.00029 0.00056 -3.08503 D23 1.05310 0.00000 0.00009 -0.00004 0.00005 1.05315 D24 -0.99084 -0.00002 -0.00015 0.00031 0.00016 -0.99068 D25 -0.96615 0.00001 0.00037 0.00054 0.00091 -0.96524 D26 -3.11065 0.00001 0.00020 0.00021 0.00041 -3.11024 D27 1.12859 -0.00001 -0.00005 0.00056 0.00052 1.12911 D28 1.16863 0.00001 0.00069 0.00029 0.00098 1.16961 D29 -0.97587 0.00002 0.00052 -0.00004 0.00048 -0.97540 D30 -3.01982 0.00000 0.00027 0.00031 0.00059 -3.01923 D31 -1.00748 -0.00005 -0.00018 -0.00024 -0.00041 -1.00789 D32 2.12200 -0.00004 0.00122 -0.00189 -0.00066 2.12133 D33 1.03016 -0.00006 -0.00078 0.00008 -0.00069 1.02947 D34 -2.12355 -0.00006 0.00062 -0.00157 -0.00095 -2.12449 D35 3.13379 -0.00005 -0.00024 -0.00023 -0.00047 3.13331 D36 -0.01992 -0.00004 0.00116 -0.00188 -0.00072 -0.02065 D37 1.05299 -0.00002 0.00001 -0.00002 -0.00001 1.05298 D38 -1.08175 0.00007 0.00304 0.00024 0.00329 -1.07846 D39 -3.11052 0.00000 0.00128 -0.00003 0.00125 -3.10926 D40 -3.11901 -0.00003 0.00006 0.00001 0.00006 -3.11894 D41 1.02944 0.00006 0.00310 0.00026 0.00337 1.03280 D42 -0.99933 -0.00001 0.00134 -0.00001 0.00133 -0.99800 D43 -0.95577 -0.00004 -0.00005 -0.00018 -0.00023 -0.95600 D44 -3.09051 0.00005 0.00299 0.00008 0.00308 -3.08744 D45 1.16391 -0.00002 0.00123 -0.00019 0.00104 1.16495 D46 -1.05303 -0.00001 -0.00016 0.00002 -0.00014 -1.05317 D47 3.08566 0.00000 -0.00035 -0.00030 -0.00065 3.08501 D48 0.99088 0.00002 0.00011 -0.00032 -0.00021 0.99067 D49 3.11070 -0.00002 -0.00023 -0.00023 -0.00046 3.11023 D50 0.96620 -0.00001 -0.00042 -0.00056 -0.00097 0.96523 D51 -1.12858 0.00001 0.00004 -0.00057 -0.00053 -1.12911 D52 0.97589 -0.00003 -0.00053 0.00003 -0.00050 0.97539 D53 -1.16860 -0.00002 -0.00071 -0.00030 -0.00101 -1.16962 D54 3.01980 0.00000 -0.00025 -0.00031 -0.00057 3.01923 D55 -2.12202 0.00004 -0.00120 0.00189 0.00069 -2.12133 D56 1.00754 0.00005 0.00012 0.00022 0.00033 1.00788 D57 2.12362 0.00004 -0.00071 0.00156 0.00086 2.12448 D58 -1.02999 0.00005 0.00061 -0.00011 0.00050 -1.02950 D59 0.01993 0.00004 -0.00117 0.00188 0.00072 0.02065 D60 -3.13369 0.00004 0.00015 0.00021 0.00036 -3.13333 D61 -0.67740 0.00002 0.00262 0.00102 0.00363 -0.67377 D62 1.43517 -0.00003 0.00110 0.00076 0.00186 1.43702 D63 -2.79611 0.00002 0.00223 0.00131 0.00354 -2.79256 D64 -0.73915 0.00001 0.00082 0.00069 0.00151 -0.73765 D65 1.01237 -0.00003 0.00586 0.00191 0.00779 1.02016 D66 0.73911 -0.00001 -0.00077 -0.00069 -0.00146 0.73765 D67 -1.01237 0.00002 -0.00590 -0.00188 -0.00780 -1.02017 D68 -0.00003 0.00000 0.00002 0.00001 0.00004 0.00001 D69 2.11925 0.00000 -0.00010 0.00053 0.00044 2.11969 D70 -2.13995 0.00000 -0.00055 0.00026 -0.00029 -2.14024 D71 -2.11928 0.00000 0.00011 -0.00052 -0.00040 -2.11968 D72 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 D73 2.02398 0.00000 -0.00046 -0.00027 -0.00073 2.02325 D74 2.13993 0.00000 0.00057 -0.00024 0.00033 2.14025 D75 -2.02398 -0.00001 0.00045 0.00028 0.00073 -2.02325 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89385 0.00002 -0.00449 -0.00204 -0.00653 1.88732 D78 -2.27379 0.00000 -0.00487 -0.00167 -0.00654 -2.28034 D79 -0.19573 -0.00001 -0.00495 -0.00174 -0.00669 -0.20242 D80 -1.89379 -0.00003 0.00443 0.00202 0.00645 -1.88734 D81 0.19573 0.00001 0.00496 0.00173 0.00669 0.20242 D82 2.27378 0.00000 0.00489 0.00167 0.00656 2.28034 D83 -0.00004 0.00000 0.00003 0.00002 0.00005 0.00001 D84 -3.12923 -0.00001 -0.00140 0.00171 0.00031 -3.12892 D85 3.12924 0.00000 0.00138 -0.00170 -0.00032 3.12892 D86 0.00005 0.00000 -0.00005 -0.00001 -0.00006 -0.00001 D87 0.32669 0.00001 0.00839 0.00288 0.01126 0.33796 D88 2.39758 0.00001 0.00920 0.00160 0.01080 2.40838 D89 -1.78731 -0.00001 0.00885 0.00228 0.01112 -1.77619 D90 -0.32669 -0.00001 -0.00839 -0.00287 -0.01127 -0.33796 D91 -2.39758 -0.00001 -0.00920 -0.00160 -0.01081 -2.40838 D92 1.78730 0.00001 -0.00885 -0.00225 -0.01110 1.77620 D93 0.49305 0.00002 -0.00415 -0.00112 -0.00529 0.48776 D94 1.59834 -0.00003 0.00356 0.00115 0.00473 1.60307 D95 -1.59839 0.00003 -0.00348 -0.00117 -0.00467 -1.60306 D96 -0.49310 -0.00002 0.00423 0.00110 0.00535 -0.48775 D97 2.58891 0.00003 -0.00382 -0.00113 -0.00497 2.58395 D98 -2.58898 -0.00002 0.00389 0.00114 0.00505 -2.58393 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.028213 0.001800 NO RMS Displacement 0.003489 0.001200 NO Predicted change in Energy=-4.537345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691620 -0.777081 1.413896 2 6 0 0.773370 -1.295482 -0.048961 3 6 0 0.773331 1.295480 -0.048827 4 6 0 0.691599 0.776922 1.413976 5 1 0 -0.212066 -1.176883 1.883315 6 1 0 1.543088 -1.168156 1.977964 7 1 0 -0.212097 1.176652 1.883438 8 1 0 1.543056 1.167961 1.978085 9 6 0 -0.460500 -0.777448 -0.833729 10 1 0 -0.442609 -1.184373 -1.849348 11 6 0 -0.460508 0.777533 -0.833630 12 1 0 -0.442622 1.184588 -1.849196 13 1 0 0.797774 2.388344 -0.071401 14 1 0 0.797838 -2.388343 -0.071652 15 6 0 1.987571 0.669664 -0.702320 16 1 0 2.787310 1.274491 -1.119704 17 6 0 1.987596 -0.669564 -0.702384 18 1 0 2.787352 -1.274324 -1.119832 19 8 0 -1.712004 -1.144943 -0.252435 20 8 0 -1.712014 1.144944 -0.252288 21 6 0 -2.309181 -0.000038 0.320989 22 1 0 -3.381410 -0.000024 0.089097 23 1 0 -2.172206 -0.000100 1.415180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554147 0.000000 3 C 2.538059 2.590962 0.000000 4 C 1.554003 2.538056 1.554147 0.000000 5 H 1.094004 2.172289 3.288883 2.203234 0.000000 6 H 1.093668 2.171890 3.281754 2.196917 1.757726 7 H 2.203235 3.288883 2.172287 1.094004 2.353534 8 H 2.196916 3.281750 2.171891 1.093668 2.930482 9 C 2.525707 1.551339 2.536817 2.965733 2.757461 10 H 3.478667 2.175395 3.296977 3.972705 3.739783 11 C 2.965737 2.536839 1.551304 2.525684 3.356077 12 H 3.972710 3.297003 2.175355 3.478641 4.422820 13 H 3.498184 3.683975 1.093370 2.194151 4.189455 14 H 2.194152 1.093371 3.683975 3.498182 2.511860 15 C 2.872443 2.400617 1.514292 2.483900 3.864408 16 H 3.875563 3.436161 2.281081 3.325524 4.901389 17 C 2.483899 1.514291 2.400620 2.872440 3.432452 18 H 3.325525 2.281082 3.436165 3.875561 4.245573 19 O 2.947777 2.498229 3.489128 3.499685 2.610031 20 O 3.499687 3.489148 2.498199 2.947750 3.493068 21 C 3.286799 3.364098 3.364076 3.286786 2.867702 22 H 4.352986 4.354247 4.354219 4.352970 3.827395 23 H 2.967355 3.535271 3.535255 2.967345 2.333691 6 7 8 9 10 6 H 0.000000 7 H 2.930483 0.000000 8 H 2.336117 1.757725 0.000000 9 C 3.474569 3.356069 3.962972 0.000000 10 H 4.311795 4.422811 4.911780 1.094254 0.000000 11 C 3.962974 2.757437 3.474542 1.554981 2.209317 12 H 4.911783 3.739754 4.311760 2.209317 2.368961 13 H 4.171820 2.511858 2.499034 3.490936 4.178990 14 H 2.499036 4.189455 4.171819 2.181549 2.479608 15 C 3.280102 3.432451 2.762329 2.846832 3.264798 16 H 4.136443 4.245571 3.340032 3.852337 4.124412 17 C 2.762327 3.864406 3.280096 2.453989 2.736138 18 H 3.340031 4.901388 4.136438 3.298073 3.312542 19 O 3.945991 3.493061 4.573856 1.428012 2.040355 20 O 4.573855 2.609996 3.945957 2.366422 3.096402 21 C 4.353164 2.867682 4.353150 2.314165 3.097919 22 H 5.402132 3.827371 5.402114 3.160334 3.714404 23 H 3.935033 2.333674 3.935022 2.931177 3.879581 11 12 13 14 15 11 C 0.000000 12 H 1.094253 0.000000 13 H 2.181508 2.479550 0.000000 14 H 3.490962 4.179024 4.776687 0.000000 15 C 2.453970 2.736113 2.183469 3.341349 0.000000 16 H 3.298049 3.312507 2.509554 4.297996 1.086097 17 C 2.846846 3.264816 3.341350 2.183471 1.339229 18 H 3.852354 4.124435 4.297996 2.509559 2.143142 19 O 2.366420 3.096400 4.337727 2.806783 4.145124 20 O 1.428011 2.040354 2.806742 4.337754 3.757041 21 C 2.314163 3.097916 3.938465 3.938494 4.467409 22 H 3.160330 3.714399 4.816186 4.816225 5.468161 23 H 2.931171 3.879574 4.090888 4.090909 4.715521 16 17 18 19 20 16 H 0.000000 17 C 2.143140 0.000000 18 H 2.548816 1.086097 0.000000 19 O 5.181664 3.757057 4.584029 0.000000 20 O 4.584006 4.145135 5.181678 2.289887 0.000000 21 C 5.447406 4.467421 5.447423 1.412885 1.412883 22 H 6.413945 5.468176 6.413967 2.052901 2.052895 23 H 5.713756 4.715529 5.713768 2.074462 2.074452 21 22 23 21 C 0.000000 22 H 1.097019 0.000000 23 H 1.102731 1.794623 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.700154 0.777007 1.433888 2 6 0 -0.797483 1.295482 -0.027989 3 6 0 -0.797450 -1.295479 -0.027986 4 6 0 -0.700136 -0.776996 1.433889 5 1 0 0.208483 1.176783 1.893672 6 1 0 -1.545563 1.168055 2.007016 7 1 0 0.208509 -1.176751 1.893676 8 1 0 -1.545536 -1.168061 2.007018 9 6 0 0.427954 0.777486 -0.825883 10 1 0 0.399245 1.184462 -1.841234 11 6 0 0.427959 -0.777496 -0.825863 12 1 0 0.399254 -1.184499 -1.841203 13 1 0 -0.822135 -2.388342 -0.050354 14 1 0 -0.822188 2.388345 -0.050362 15 6 0 -2.018582 -0.669627 -0.668474 16 1 0 -2.822723 -1.274432 -1.077344 17 6 0 -2.018603 0.669601 -0.668470 18 1 0 -2.822760 1.274384 -1.077343 19 8 0 1.685582 1.144949 -0.257938 20 8 0 1.685587 -1.144939 -0.257907 21 6 0 2.288830 0.000013 0.309033 22 1 0 3.358528 0.000009 0.065731 23 1 0 2.163521 0.000019 1.404622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113514 1.1813558 1.0827426 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9403299436 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.95D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000214 -0.000021 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601678282 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0092 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 0.000071308 -0.000058843 -0.000049347 2 6 -0.000029393 0.000040231 0.000076613 3 6 -0.000019900 -0.000035208 0.000083782 4 6 0.000072621 0.000059261 -0.000047978 5 1 -0.000074609 0.000020332 -0.000071905 6 1 0.000017486 0.000002622 -0.000000268 7 1 -0.000074767 -0.000020438 -0.000071798 8 1 0.000017452 -0.000002668 -0.000000472 9 6 0.000054036 0.000058441 -0.000007218 10 1 0.000002184 0.000007941 0.000051613 11 6 0.000046363 -0.000063498 -0.000015205 12 1 0.000000799 -0.000008772 0.000050183 13 1 -0.000015790 -0.000003274 -0.000022701 14 1 -0.000017114 0.000003996 -0.000023722 15 6 -0.000032577 0.000072462 -0.000079699 16 1 0.000020537 0.000019188 0.000062969 17 6 -0.000035077 -0.000072261 -0.000080526 18 1 0.000020584 -0.000019056 0.000063118 19 8 0.000011799 -0.000125868 -0.000012696 20 8 0.000011720 0.000126704 -0.000013860 21 6 -0.000067270 0.000000370 0.000021089 22 1 0.000024802 -0.000000596 0.000008875 23 1 -0.000005195 -0.000001065 0.000079152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126704 RMS 0.000048365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089268 RMS 0.000021248 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -6.17D-06 DEPred=-4.54D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.38D-02 DXNew= 2.4000D+00 1.9151D-01 Trust test= 1.36D+00 RLast= 6.38D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.01025 0.01074 0.01746 0.01787 Eigenvalues --- 0.02106 0.02377 0.02619 0.02647 0.03030 Eigenvalues --- 0.03511 0.03561 0.04010 0.04411 0.04709 Eigenvalues --- 0.05011 0.05074 0.05107 0.05393 0.05524 Eigenvalues --- 0.05576 0.05727 0.06352 0.06429 0.06665 Eigenvalues --- 0.07072 0.07234 0.07555 0.07942 0.08477 Eigenvalues --- 0.08643 0.08694 0.10127 0.12289 0.13015 Eigenvalues --- 0.14731 0.15526 0.15999 0.18514 0.20604 Eigenvalues --- 0.22130 0.24187 0.25070 0.26909 0.30196 Eigenvalues --- 0.31425 0.32586 0.32606 0.32712 0.33260 Eigenvalues --- 0.33943 0.34868 0.34957 0.35356 0.35367 Eigenvalues --- 0.36677 0.36809 0.37834 0.38481 0.38759 Eigenvalues --- 0.40144 0.42948 0.47296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.26495153D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26698 -0.42927 -0.00673 0.14491 0.02410 Iteration 1 RMS(Cart)= 0.00054710 RMS(Int)= 0.00001848 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93691 -0.00009 0.00003 -0.00030 -0.00026 2.93665 R2 2.93664 0.00002 0.00020 0.00003 0.00029 2.93693 R3 2.06737 0.00003 -0.00007 0.00007 0.00004 2.06740 R4 2.06673 0.00001 -0.00004 0.00002 -0.00002 2.06671 R5 2.93161 -0.00005 -0.00010 -0.00016 -0.00025 2.93135 R6 2.06617 0.00000 -0.00001 0.00000 -0.00001 2.06616 R7 2.86160 -0.00001 0.00018 -0.00014 0.00004 2.86163 R8 2.93691 -0.00009 0.00003 -0.00030 -0.00026 2.93665 R9 2.93154 -0.00003 -0.00008 -0.00007 -0.00014 2.93139 R10 2.06617 0.00000 -0.00001 0.00001 -0.00001 2.06616 R11 2.86160 -0.00001 0.00018 -0.00014 0.00003 2.86163 R12 2.06737 0.00003 -0.00007 0.00007 0.00004 2.06740 R13 2.06673 0.00001 -0.00004 0.00002 -0.00002 2.06671 R14 4.41004 -0.00003 0.00110 -0.00206 -0.00098 4.40906 R15 4.41000 -0.00002 0.00111 -0.00203 -0.00095 4.40906 R16 2.06784 -0.00005 0.00003 -0.00014 -0.00011 2.06773 R17 2.93849 0.00000 -0.00045 0.00007 -0.00038 2.93810 R18 2.69855 0.00004 0.00009 0.00007 0.00015 2.69870 R19 2.06784 -0.00005 0.00003 -0.00014 -0.00011 2.06773 R20 2.69855 0.00004 0.00009 0.00007 0.00015 2.69870 R21 2.05243 0.00000 -0.00001 0.00001 0.00001 2.05243 R22 2.53078 0.00007 -0.00014 0.00037 0.00022 2.53099 R23 2.05243 0.00000 -0.00001 0.00001 0.00001 2.05243 R24 2.66997 0.00008 -0.00002 0.00022 0.00019 2.67016 R25 2.66996 0.00008 -0.00002 0.00023 0.00020 2.67016 R26 2.07307 -0.00003 0.00006 -0.00009 -0.00003 2.07304 R27 2.08386 0.00000 0.00018 -0.00003 0.00012 2.08398 A1 1.91093 0.00000 -0.00005 0.00004 -0.00002 1.91090 A2 1.90226 0.00000 -0.00017 -0.00036 -0.00053 1.90173 A3 1.90206 -0.00001 0.00033 -0.00004 0.00029 1.90235 A4 1.94487 -0.00002 -0.00075 0.00012 -0.00061 1.94427 A5 1.93646 0.00001 0.00017 0.00014 0.00031 1.93677 A6 1.86620 0.00001 0.00049 0.00009 0.00057 1.86676 A7 1.89962 0.00000 -0.00015 -0.00022 -0.00036 1.89926 A8 1.93276 0.00001 0.00022 -0.00002 0.00019 1.93295 A9 1.88648 -0.00001 -0.00015 0.00013 -0.00001 1.88646 A10 1.91885 -0.00001 -0.00013 -0.00004 -0.00016 1.91869 A11 1.85610 0.00002 0.00027 0.00009 0.00036 1.85645 A12 1.96736 -0.00001 -0.00007 0.00005 -0.00002 1.96734 A13 1.89963 0.00000 -0.00015 -0.00023 -0.00037 1.89925 A14 1.93276 0.00001 0.00022 -0.00002 0.00019 1.93296 A15 1.88648 -0.00001 -0.00015 0.00013 -0.00001 1.88646 A16 1.91884 -0.00001 -0.00012 -0.00002 -0.00014 1.91870 A17 1.85611 0.00002 0.00027 0.00008 0.00034 1.85645 A18 1.96735 -0.00001 -0.00007 0.00006 -0.00001 1.96734 A19 1.91093 0.00000 -0.00005 0.00003 -0.00003 1.91090 A20 1.94488 -0.00002 -0.00076 0.00012 -0.00061 1.94426 A21 1.93645 0.00001 0.00017 0.00014 0.00032 1.93677 A22 1.90226 0.00000 -0.00017 -0.00036 -0.00053 1.90173 A23 1.90206 -0.00001 0.00033 -0.00004 0.00029 1.90235 A24 1.86620 0.00001 0.00049 0.00009 0.00057 1.86677 A25 2.00806 0.00004 0.00165 0.00010 0.00175 2.00981 A26 2.00806 0.00004 0.00165 0.00010 0.00175 2.00982 A27 1.90957 -0.00001 0.00000 -0.00008 -0.00008 1.90949 A28 1.91123 0.00000 0.00008 0.00001 0.00010 1.91133 A29 1.98799 -0.00001 -0.00032 0.00008 -0.00025 1.98774 A30 1.95189 0.00001 0.00005 0.00003 0.00007 1.95196 A31 1.87176 -0.00001 0.00009 -0.00009 0.00000 1.87176 A32 1.83104 0.00002 0.00009 0.00007 0.00017 1.83121 A33 1.91124 0.00000 0.00008 0.00000 0.00008 1.91133 A34 1.90956 -0.00001 0.00000 -0.00007 -0.00007 1.90949 A35 1.98799 -0.00001 -0.00032 0.00007 -0.00025 1.98774 A36 1.95189 0.00001 0.00005 0.00003 0.00007 1.95196 A37 1.83104 0.00002 0.00009 0.00006 0.00017 1.83121 A38 1.87176 -0.00001 0.00009 -0.00009 0.00000 1.87176 A39 2.12485 -0.00002 -0.00014 -0.00002 -0.00017 2.12468 A40 1.99688 -0.00001 -0.00001 -0.00005 -0.00005 1.99683 A41 2.16138 0.00003 0.00014 0.00007 0.00020 2.16159 A42 1.99688 -0.00001 -0.00001 -0.00004 -0.00005 1.99683 A43 2.12485 -0.00002 -0.00014 -0.00003 -0.00017 2.12468 A44 2.16139 0.00003 0.00014 0.00006 0.00020 2.16158 A45 1.90402 -0.00002 0.00012 -0.00015 0.00000 1.90403 A46 1.90402 -0.00002 0.00012 -0.00015 0.00000 1.90403 A47 1.88953 0.00000 0.00008 0.00005 0.00017 1.88970 A48 1.90428 0.00001 -0.00002 0.00013 0.00011 1.90438 A49 1.92854 0.00000 0.00008 -0.00020 -0.00014 1.92840 A50 1.90427 0.00001 -0.00002 0.00014 0.00012 1.90439 A51 1.92853 0.00000 0.00008 -0.00018 -0.00013 1.92840 A52 1.90832 0.00000 -0.00020 0.00005 -0.00012 1.90820 A53 1.05703 0.00000 -0.00094 0.00069 -0.00028 1.05675 A54 1.87906 -0.00003 -0.00152 0.00022 -0.00126 1.87779 A55 1.87906 -0.00003 -0.00152 0.00022 -0.00126 1.87780 D1 -1.05296 0.00000 -0.00002 -0.00012 -0.00014 -1.05310 D2 3.11895 0.00001 0.00010 0.00009 0.00018 3.11913 D3 0.95600 0.00002 0.00014 -0.00005 0.00009 0.95609 D4 1.07848 -0.00002 -0.00109 -0.00017 -0.00124 1.07724 D5 -1.03280 -0.00001 -0.00097 0.00003 -0.00092 -1.03372 D6 3.08744 0.00000 -0.00092 -0.00011 -0.00101 3.08643 D7 3.10928 -0.00001 -0.00041 -0.00029 -0.00069 3.10859 D8 0.99800 0.00000 -0.00029 -0.00009 -0.00038 0.99763 D9 -1.16494 0.00001 -0.00024 -0.00023 -0.00047 -1.16541 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.10572 -0.00001 -0.00073 -0.00036 -0.00108 2.10464 D12 -2.10008 0.00000 -0.00049 -0.00007 -0.00056 -2.10064 D13 -2.10572 0.00001 0.00073 0.00034 0.00106 -2.10465 D14 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D15 2.07738 0.00001 0.00024 0.00028 0.00051 2.07790 D16 2.10009 0.00000 0.00049 0.00006 0.00054 2.10063 D17 -2.07738 -0.00001 -0.00024 -0.00029 -0.00053 -2.07791 D18 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D19 -1.43703 -0.00002 0.00037 -0.00071 -0.00037 -1.43740 D20 0.67376 -0.00003 -0.00029 -0.00083 -0.00113 0.67263 D21 2.79255 -0.00002 -0.00021 -0.00053 -0.00075 2.79181 D22 -3.08503 0.00000 0.00022 0.00009 0.00031 -3.08472 D23 1.05315 -0.00001 0.00010 0.00010 0.00021 1.05336 D24 -0.99068 -0.00003 0.00012 -0.00004 0.00008 -0.99060 D25 -0.96524 0.00000 0.00031 -0.00010 0.00021 -0.96502 D26 -3.11024 0.00000 0.00019 -0.00009 0.00011 -3.11013 D27 1.12911 -0.00002 0.00021 -0.00023 -0.00002 1.12909 D28 1.16961 0.00000 0.00032 0.00000 0.00032 1.16993 D29 -0.97540 0.00000 0.00021 0.00001 0.00022 -0.97518 D30 -3.01923 -0.00003 0.00023 -0.00013 0.00009 -3.01914 D31 -1.00789 -0.00001 -0.00018 0.00013 -0.00006 -1.00796 D32 2.12133 -0.00003 -0.00144 -0.00025 -0.00170 2.11963 D33 1.02947 -0.00001 -0.00029 -0.00002 -0.00031 1.02916 D34 -2.12449 -0.00003 -0.00155 -0.00040 -0.00195 -2.12644 D35 3.13331 -0.00001 -0.00030 0.00002 -0.00028 3.13303 D36 -0.02065 -0.00003 -0.00157 -0.00036 -0.00192 -0.02257 D37 1.05298 -0.00001 0.00001 0.00010 0.00011 1.05309 D38 -1.07846 0.00002 0.00109 0.00016 0.00122 -1.07724 D39 -3.10926 0.00000 0.00040 0.00027 0.00067 -3.10860 D40 -3.11894 -0.00001 -0.00010 -0.00009 -0.00019 -3.11913 D41 1.03280 0.00001 0.00097 -0.00003 0.00092 1.03373 D42 -0.99800 0.00000 0.00029 0.00008 0.00037 -0.99763 D43 -0.95600 -0.00002 -0.00015 0.00006 -0.00009 -0.95609 D44 -3.08744 0.00000 0.00092 0.00012 0.00102 -3.08642 D45 1.16495 -0.00001 0.00024 0.00023 0.00047 1.16542 D46 -1.05317 0.00001 -0.00010 -0.00008 -0.00018 -1.05335 D47 3.08501 0.00000 -0.00022 -0.00007 -0.00029 3.08472 D48 0.99067 0.00003 -0.00012 0.00005 -0.00007 0.99060 D49 3.11023 0.00000 -0.00019 0.00010 -0.00009 3.11014 D50 0.96523 0.00000 -0.00031 0.00011 -0.00020 0.96503 D51 -1.12911 0.00002 -0.00021 0.00023 0.00002 -1.12909 D52 0.97539 0.00000 -0.00021 0.00000 -0.00021 0.97518 D53 -1.16962 0.00000 -0.00032 0.00001 -0.00031 -1.16992 D54 3.01923 0.00003 -0.00023 0.00013 -0.00009 3.01914 D55 -2.12133 0.00003 0.00144 0.00025 0.00170 -2.11963 D56 1.00788 0.00001 0.00018 -0.00010 0.00009 1.00796 D57 2.12448 0.00003 0.00155 0.00042 0.00197 2.12645 D58 -1.02950 0.00001 0.00029 0.00006 0.00035 -1.02914 D59 0.02065 0.00003 0.00157 0.00036 0.00192 0.02257 D60 -3.13333 0.00001 0.00031 0.00000 0.00031 -3.13302 D61 -0.67377 0.00003 0.00029 0.00085 0.00116 -0.67262 D62 1.43702 0.00002 -0.00037 0.00073 0.00038 1.43741 D63 -2.79256 0.00002 0.00021 0.00055 0.00076 -2.79180 D64 -0.73765 0.00002 0.00030 0.00081 0.00115 -0.73649 D65 1.02016 0.00000 -0.00080 0.00111 0.00027 1.02044 D66 0.73765 -0.00002 -0.00030 -0.00082 -0.00116 0.73649 D67 -1.02017 0.00000 0.00080 -0.00111 -0.00027 -1.02044 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.11969 0.00000 0.00009 -0.00008 0.00001 2.11970 D70 -2.14024 0.00000 0.00028 -0.00014 0.00014 -2.14010 D71 -2.11968 0.00000 -0.00009 0.00007 -0.00002 -2.11971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02325 0.00000 0.00019 -0.00006 0.00013 2.02338 D74 2.14025 0.00000 -0.00028 0.00012 -0.00016 2.14010 D75 -2.02325 0.00000 -0.00019 0.00006 -0.00013 -2.02338 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.88732 0.00002 0.00096 -0.00006 0.00090 1.88823 D78 -2.28034 -0.00001 0.00082 -0.00018 0.00064 -2.27970 D79 -0.20242 0.00000 0.00097 -0.00016 0.00081 -0.20161 D80 -1.88734 -0.00002 -0.00096 0.00008 -0.00088 -1.88822 D81 0.20242 -0.00001 -0.00097 0.00016 -0.00081 0.20161 D82 2.28034 0.00001 -0.00082 0.00018 -0.00064 2.27970 D83 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D84 -3.12892 0.00002 0.00130 0.00037 0.00167 -3.12725 D85 3.12892 -0.00002 -0.00129 -0.00038 -0.00167 3.12725 D86 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D87 0.33796 -0.00001 -0.00164 0.00028 -0.00136 0.33660 D88 2.40838 0.00000 -0.00163 0.00056 -0.00105 2.40733 D89 -1.77619 -0.00001 -0.00183 0.00059 -0.00122 -1.77741 D90 -0.33796 0.00001 0.00164 -0.00029 0.00135 -0.33660 D91 -2.40838 0.00000 0.00163 -0.00056 0.00106 -2.40733 D92 1.77620 0.00001 0.00184 -0.00060 0.00121 1.77741 D93 0.48776 0.00000 0.00084 -0.00050 0.00042 0.48817 D94 1.60307 -0.00001 -0.00065 0.00033 -0.00038 1.60269 D95 -1.60306 0.00001 0.00064 -0.00032 0.00037 -1.60269 D96 -0.48775 0.00000 -0.00085 0.00050 -0.00042 -0.48818 D97 2.58395 0.00001 0.00074 -0.00042 0.00038 2.58433 D98 -2.58393 -0.00001 -0.00074 0.00040 -0.00041 -2.58434 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002494 0.001800 NO RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-3.965698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691814 -0.777152 1.413406 2 6 0 0.773518 -1.295465 -0.049338 3 6 0 0.773507 1.295488 -0.049187 4 6 0 0.691804 0.777004 1.413497 5 1 0 -0.212598 -1.176338 1.881995 6 1 0 1.542872 -1.168553 1.977846 7 1 0 -0.212619 1.176120 1.882126 8 1 0 1.542852 1.168352 1.977988 9 6 0 -0.460547 -0.777350 -0.833480 10 1 0 -0.443109 -1.184342 -1.849019 11 6 0 -0.460563 0.777428 -0.833400 12 1 0 -0.443134 1.184525 -1.848897 13 1 0 0.797780 2.388346 -0.072000 14 1 0 0.797806 -2.388320 -0.072278 15 6 0 1.987820 0.669728 -0.702642 16 1 0 2.788175 1.274731 -1.118592 17 6 0 1.987823 -0.669616 -0.702723 18 1 0 2.788185 -1.274563 -1.118744 19 8 0 -1.711724 -1.145105 -0.251453 20 8 0 -1.711748 1.145094 -0.251335 21 6 0 -2.309297 -0.000042 0.321494 22 1 0 -3.381413 -0.000045 0.089148 23 1 0 -2.172916 -0.000099 1.415824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554009 0.000000 3 C 2.538048 2.590953 0.000000 4 C 1.554156 2.538049 1.554009 0.000000 5 H 1.094023 2.171788 3.288128 2.202948 0.000000 6 H 1.093658 2.171978 3.282115 2.197271 1.758102 7 H 2.202946 3.288123 2.171788 1.094023 2.352458 8 H 2.197272 3.282121 2.171979 1.093657 2.930595 9 C 2.525159 1.551205 2.536664 2.965271 2.755807 10 H 3.478112 2.175173 3.296832 3.972268 3.738136 11 C 2.965270 2.536650 1.551227 2.525172 3.354409 12 H 3.972266 3.296817 2.175198 3.478127 4.421128 13 H 3.498291 3.683961 1.093366 2.194164 4.188787 14 H 2.194163 1.093365 3.683961 3.498291 2.511772 15 C 2.872412 2.400691 1.514310 2.483789 3.863955 16 H 3.875045 3.436286 2.280997 3.324753 4.900603 17 C 2.483788 1.514311 2.400689 2.872414 3.432111 18 H 3.324751 2.280997 3.436283 3.875046 4.244853 19 O 2.946886 2.497976 3.489094 3.499072 2.607672 20 O 3.499072 3.489080 2.497994 2.946900 3.491074 21 C 3.286767 3.364430 3.364444 3.286773 2.866179 22 H 4.353015 4.354394 4.354412 4.353022 3.826142 23 H 2.968248 3.536403 3.536412 2.968251 2.333174 6 7 8 9 10 6 H 0.000000 7 H 2.930597 0.000000 8 H 2.336904 1.758103 0.000000 9 C 3.474231 3.354405 3.962791 0.000000 10 H 4.311526 4.421125 4.911740 1.094196 0.000000 11 C 3.962789 2.755814 3.474247 1.554778 2.209146 12 H 4.911736 3.738147 4.311548 2.209147 2.368867 13 H 4.172356 2.511774 2.499194 3.490684 4.178720 14 H 2.499192 4.188781 4.172361 2.181308 2.479161 15 C 3.280590 3.432111 2.762680 2.847043 3.265144 16 H 4.136224 4.244856 3.339305 3.853119 4.125744 17 C 2.762674 3.863953 3.280600 2.454225 2.736488 18 H 3.339297 4.900601 4.136234 3.298917 3.314015 19 O 3.944961 3.491069 4.573265 1.428090 2.040377 20 O 4.573266 2.607683 3.944977 2.366472 3.096500 21 C 4.352944 2.866180 4.352949 2.314314 3.097798 22 H 5.401961 3.826146 5.401968 3.160207 3.713850 23 H 3.935509 2.333173 3.935510 2.931842 3.879931 11 12 13 14 15 11 C 0.000000 12 H 1.094197 0.000000 13 H 2.181333 2.479197 0.000000 14 H 3.490668 4.178699 4.776666 0.000000 15 C 2.454236 2.736503 2.183473 3.341429 0.000000 16 H 3.298931 3.314037 2.509415 4.298173 1.086100 17 C 2.847035 3.265134 3.341428 2.183472 1.339343 18 H 3.853109 4.125731 4.298172 2.509413 2.143360 19 O 2.366474 3.096502 4.337636 2.806319 4.145336 20 O 1.428090 2.040378 2.806345 4.337619 3.757187 21 C 2.314316 3.097800 3.938675 3.938657 4.467959 22 H 3.160209 3.713854 4.816226 4.816201 5.468472 23 H 2.931844 3.879934 4.091861 4.091850 4.716809 16 17 18 19 20 16 H 0.000000 17 C 2.143361 0.000000 18 H 2.549295 1.086100 0.000000 19 O 5.182338 3.757177 4.584553 0.000000 20 O 4.584567 4.145329 5.182329 2.290199 0.000000 21 C 5.448222 4.467952 5.448211 1.412987 1.412988 22 H 6.414633 5.468463 6.414619 2.053055 2.053059 23 H 5.714971 4.716805 5.714964 2.074500 2.074503 21 22 23 21 C 0.000000 22 H 1.097004 0.000000 23 H 1.102795 1.794585 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.699621 0.777075 1.433626 2 6 0 -0.797529 1.295476 -0.028091 3 6 0 -0.797549 -1.295478 -0.028093 4 6 0 -0.699630 -0.777081 1.433626 5 1 0 0.209935 1.176222 1.892185 6 1 0 -1.544365 1.168453 2.007489 7 1 0 0.209927 -1.176236 1.892177 8 1 0 -1.544373 -1.168452 2.007493 9 6 0 0.427761 0.777392 -0.825895 10 1 0 0.399071 1.184444 -1.841154 11 6 0 0.427758 -0.777386 -0.825907 12 1 0 0.399067 -1.184423 -1.841173 13 1 0 -0.822088 -2.388334 -0.050700 14 1 0 -0.822055 2.388332 -0.050695 15 6 0 -2.019023 -0.669664 -0.668010 16 1 0 -2.823949 -1.274633 -1.075098 17 6 0 -2.019010 0.669679 -0.668012 18 1 0 -2.823927 1.274662 -1.075098 19 8 0 1.685318 1.145097 -0.257753 20 8 0 1.685314 -1.145102 -0.257770 21 6 0 2.289191 -0.000008 0.308467 22 1 0 3.358666 -0.000004 0.064250 23 1 0 2.164950 -0.000013 1.404242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117115 1.1814382 1.0826506 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9527561601 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.95D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000128 0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.601679034 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0092 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 0.000010212 0.000021633 -0.000018249 2 6 0.000013230 0.000039715 0.000034189 3 6 0.000007271 -0.000042770 0.000029834 4 6 0.000009012 -0.000021915 -0.000019115 5 1 -0.000010794 -0.000014055 -0.000020697 6 1 0.000005766 0.000008982 0.000011820 7 1 -0.000010552 0.000014289 -0.000020611 8 1 0.000005777 -0.000008981 0.000011848 9 6 0.000014178 -0.000007256 -0.000022467 10 1 -0.000006045 0.000006983 0.000007024 11 6 0.000018732 0.000010184 -0.000017489 12 1 -0.000005191 -0.000006518 0.000007895 13 1 -0.000007877 0.000000497 -0.000008786 14 1 -0.000007063 -0.000000967 -0.000008194 15 6 -0.000027677 -0.000038934 -0.000029435 16 1 0.000008465 -0.000000496 0.000023509 17 6 -0.000026287 0.000038840 -0.000029114 18 1 0.000008453 0.000000323 0.000023394 19 8 0.000000239 -0.000025339 -0.000021104 20 8 0.000000247 0.000025282 -0.000020768 21 6 -0.000009478 -0.000000249 0.000060657 22 1 0.000017110 0.000000415 -0.000014528 23 1 -0.000007727 0.000000337 0.000040387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060657 RMS 0.000019825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049916 RMS 0.000008334 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -7.52D-07 DEPred=-3.97D-07 R= 1.90D+00 Trust test= 1.90D+00 RLast= 8.68D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00942 0.01074 0.01194 0.01788 Eigenvalues --- 0.02106 0.02380 0.02646 0.02725 0.02943 Eigenvalues --- 0.03513 0.03637 0.04011 0.04411 0.04721 Eigenvalues --- 0.05015 0.05052 0.05074 0.05435 0.05574 Eigenvalues --- 0.05695 0.05743 0.06352 0.06516 0.06670 Eigenvalues --- 0.07072 0.07353 0.07625 0.07944 0.08508 Eigenvalues --- 0.08581 0.09101 0.10212 0.12324 0.13037 Eigenvalues --- 0.14755 0.15544 0.15999 0.18514 0.20051 Eigenvalues --- 0.22074 0.24368 0.25067 0.26907 0.30189 Eigenvalues --- 0.31289 0.32188 0.32587 0.32718 0.33227 Eigenvalues --- 0.33860 0.34868 0.34981 0.35356 0.35368 Eigenvalues --- 0.36670 0.36809 0.36997 0.37962 0.38762 Eigenvalues --- 0.40145 0.43334 0.47826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.58251262D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11973 0.02751 -0.29455 0.14753 -0.00022 Iteration 1 RMS(Cart)= 0.00026801 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93665 -0.00002 -0.00006 -0.00003 -0.00009 2.93656 R2 2.93693 -0.00003 0.00005 -0.00011 -0.00005 2.93688 R3 2.06740 0.00001 -0.00001 0.00000 0.00000 2.06740 R4 2.06671 0.00001 -0.00001 0.00001 0.00001 2.06672 R5 2.93135 -0.00001 0.00008 -0.00022 -0.00014 2.93122 R6 2.06616 0.00000 0.00000 0.00000 0.00000 2.06617 R7 2.86163 -0.00002 0.00007 -0.00007 0.00000 2.86163 R8 2.93665 -0.00002 -0.00006 -0.00004 -0.00009 2.93656 R9 2.93139 -0.00001 -0.00019 0.00025 0.00007 2.93146 R10 2.06616 0.00000 0.00000 0.00001 0.00001 2.06617 R11 2.86163 -0.00002 0.00008 -0.00008 -0.00001 2.86162 R12 2.06740 0.00001 -0.00001 0.00000 0.00000 2.06741 R13 2.06671 0.00001 -0.00001 0.00001 0.00001 2.06672 R14 4.40906 0.00000 -0.00039 -0.00112 -0.00151 4.40755 R15 4.40906 -0.00001 -0.00046 -0.00099 -0.00146 4.40760 R16 2.06773 -0.00001 -0.00002 -0.00001 -0.00003 2.06770 R17 2.93810 -0.00001 -0.00011 0.00009 -0.00002 2.93809 R18 2.69870 0.00001 0.00005 0.00001 0.00005 2.69875 R19 2.06773 -0.00001 -0.00002 -0.00001 -0.00003 2.06770 R20 2.69870 0.00001 0.00004 0.00002 0.00005 2.69875 R21 2.05243 0.00000 0.00000 0.00000 -0.00001 2.05242 R22 2.53099 -0.00005 -0.00006 -0.00005 -0.00011 2.53089 R23 2.05243 0.00000 0.00000 0.00000 -0.00001 2.05242 R24 2.67016 0.00003 0.00005 0.00005 0.00010 2.67026 R25 2.67016 0.00003 0.00005 0.00005 0.00009 2.67025 R26 2.07304 -0.00001 -0.00002 -0.00003 -0.00005 2.07299 R27 2.08398 0.00001 0.00005 0.00003 0.00008 2.08406 A1 1.91090 0.00000 -0.00002 0.00000 -0.00002 1.91088 A2 1.90173 0.00000 -0.00014 -0.00009 -0.00022 1.90151 A3 1.90235 0.00001 0.00014 0.00006 0.00020 1.90255 A4 1.94427 0.00000 -0.00017 0.00015 -0.00002 1.94425 A5 1.93677 0.00000 0.00003 -0.00007 -0.00004 1.93673 A6 1.86676 0.00000 0.00016 -0.00006 0.00010 1.86687 A7 1.89926 0.00001 -0.00005 -0.00003 -0.00008 1.89918 A8 1.93295 0.00000 0.00009 -0.00004 0.00005 1.93301 A9 1.88646 0.00000 -0.00004 0.00009 0.00005 1.88651 A10 1.91869 -0.00001 -0.00006 -0.00007 -0.00013 1.91856 A11 1.85645 0.00000 0.00008 0.00007 0.00015 1.85660 A12 1.96734 0.00000 -0.00002 -0.00001 -0.00003 1.96730 A13 1.89925 0.00001 -0.00001 -0.00009 -0.00010 1.89915 A14 1.93296 0.00000 0.00008 -0.00003 0.00006 1.93301 A15 1.88646 0.00000 -0.00004 0.00010 0.00005 1.88652 A16 1.91870 -0.00001 -0.00011 0.00001 -0.00010 1.91860 A17 1.85645 0.00000 0.00012 0.00000 0.00012 1.85656 A18 1.96734 0.00000 -0.00003 0.00001 -0.00003 1.96731 A19 1.91090 0.00000 -0.00001 -0.00001 -0.00003 1.91087 A20 1.94426 0.00000 -0.00016 0.00012 -0.00003 1.94423 A21 1.93677 -0.00001 0.00002 -0.00004 -0.00002 1.93675 A22 1.90173 0.00000 -0.00012 -0.00011 -0.00023 1.90150 A23 1.90235 0.00001 0.00013 0.00007 0.00021 1.90256 A24 1.86677 0.00000 0.00015 -0.00004 0.00011 1.86688 A25 2.00981 0.00000 0.00043 -0.00007 0.00036 2.01017 A26 2.00982 0.00000 0.00043 -0.00007 0.00036 2.01018 A27 1.90949 0.00001 0.00002 0.00007 0.00009 1.90957 A28 1.91133 -0.00001 -0.00001 -0.00002 -0.00003 1.91130 A29 1.98774 0.00000 -0.00008 0.00000 -0.00009 1.98765 A30 1.95196 0.00000 0.00004 -0.00002 0.00002 1.95198 A31 1.87176 0.00000 0.00000 0.00000 0.00001 1.87176 A32 1.83121 0.00001 0.00003 -0.00003 0.00000 1.83121 A33 1.91133 -0.00001 0.00002 -0.00008 -0.00005 1.91127 A34 1.90949 0.00001 -0.00002 0.00013 0.00011 1.90960 A35 1.98774 0.00000 -0.00008 0.00000 -0.00009 1.98765 A36 1.95196 0.00000 0.00005 -0.00003 0.00001 1.95198 A37 1.83121 0.00001 0.00003 -0.00003 0.00000 1.83122 A38 1.87176 0.00000 0.00000 0.00000 0.00000 1.87176 A39 2.12468 0.00000 -0.00008 0.00004 -0.00004 2.12464 A40 1.99683 0.00000 -0.00001 -0.00003 -0.00004 1.99679 A41 2.16159 0.00000 0.00008 -0.00001 0.00007 2.16165 A42 1.99683 0.00000 -0.00003 0.00001 -0.00002 1.99681 A43 2.12468 0.00000 -0.00007 0.00003 -0.00005 2.12463 A44 2.16158 0.00000 0.00009 -0.00003 0.00006 2.16164 A45 1.90403 0.00000 0.00000 0.00001 0.00001 1.90403 A46 1.90403 0.00000 0.00000 0.00000 0.00000 1.90403 A47 1.88970 -0.00001 -0.00001 -0.00009 -0.00009 1.88962 A48 1.90438 -0.00001 -0.00005 -0.00008 -0.00012 1.90426 A49 1.92840 0.00001 0.00005 0.00009 0.00013 1.92853 A50 1.90439 -0.00001 -0.00005 -0.00008 -0.00013 1.90426 A51 1.92840 0.00001 0.00004 0.00010 0.00013 1.92853 A52 1.90820 0.00001 0.00001 0.00006 0.00007 1.90827 A53 1.05675 0.00000 -0.00003 0.00039 0.00036 1.05711 A54 1.87779 -0.00001 -0.00029 0.00002 -0.00027 1.87753 A55 1.87780 -0.00001 -0.00031 0.00005 -0.00025 1.87755 D1 -1.05310 0.00000 0.00002 -0.00016 -0.00015 -1.05324 D2 3.11913 0.00000 0.00007 -0.00003 0.00004 3.11916 D3 0.95609 0.00000 0.00007 -0.00005 0.00001 0.95610 D4 1.07724 0.00000 -0.00029 -0.00003 -0.00032 1.07692 D5 -1.03372 0.00000 -0.00025 0.00010 -0.00014 -1.03386 D6 3.08643 0.00000 -0.00025 0.00008 -0.00016 3.08626 D7 3.10859 0.00000 -0.00010 -0.00012 -0.00021 3.10838 D8 0.99763 0.00000 -0.00005 0.00002 -0.00003 0.99760 D9 -1.16541 0.00000 -0.00005 0.00000 -0.00005 -1.16546 D10 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 D11 2.10464 0.00000 -0.00026 -0.00008 -0.00033 2.10431 D12 -2.10064 0.00000 -0.00016 -0.00007 -0.00023 -2.10086 D13 -2.10465 0.00000 0.00030 0.00000 0.00030 -2.10435 D14 -0.00001 0.00000 0.00004 -0.00007 -0.00003 -0.00004 D15 2.07790 0.00000 0.00014 -0.00006 0.00008 2.07798 D16 2.10063 0.00000 0.00019 0.00002 0.00021 2.10084 D17 -2.07791 0.00000 -0.00008 -0.00005 -0.00012 -2.07804 D18 -0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00002 D19 -1.43740 -0.00001 -0.00010 -0.00038 -0.00049 -1.43789 D20 0.67263 -0.00001 -0.00033 -0.00034 -0.00068 0.67195 D21 2.79181 -0.00001 -0.00029 -0.00038 -0.00066 2.79114 D22 -3.08472 0.00000 0.00007 0.00012 0.00019 -3.08453 D23 1.05336 0.00000 0.00001 0.00011 0.00012 1.05348 D24 -0.99060 0.00000 0.00003 0.00017 0.00020 -0.99040 D25 -0.96502 0.00000 0.00011 0.00000 0.00012 -0.96490 D26 -3.11013 0.00000 0.00006 0.00000 0.00005 -3.11008 D27 1.12909 0.00000 0.00007 0.00005 0.00013 1.12922 D28 1.16993 0.00000 0.00010 -0.00001 0.00009 1.17002 D29 -0.97518 0.00000 0.00004 -0.00001 0.00003 -0.97515 D30 -3.01914 0.00000 0.00006 0.00004 0.00010 -3.01904 D31 -1.00796 0.00000 -0.00009 0.00009 0.00000 -1.00796 D32 2.11963 -0.00001 -0.00082 -0.00006 -0.00088 2.11875 D33 1.02916 0.00001 -0.00012 0.00013 0.00001 1.02917 D34 -2.12644 -0.00001 -0.00085 -0.00002 -0.00087 -2.12731 D35 3.13303 0.00000 -0.00016 0.00008 -0.00008 3.13295 D36 -0.02257 -0.00001 -0.00089 -0.00007 -0.00096 -0.02353 D37 1.05309 0.00001 0.00005 0.00004 0.00009 1.05318 D38 -1.07724 0.00000 0.00033 -0.00004 0.00029 -1.07695 D39 -3.10860 0.00000 0.00015 0.00002 0.00017 -3.10842 D40 -3.11913 0.00000 -0.00004 -0.00002 -0.00006 -3.11919 D41 1.03373 0.00000 0.00024 -0.00010 0.00014 1.03387 D42 -0.99763 0.00000 0.00006 -0.00003 0.00002 -0.99760 D43 -0.95609 0.00000 -0.00006 0.00004 -0.00002 -0.95611 D44 -3.08642 0.00000 0.00022 -0.00004 0.00018 -3.08624 D45 1.16542 0.00000 0.00004 0.00002 0.00006 1.16548 D46 -1.05335 0.00000 -0.00006 -0.00004 -0.00010 -1.05345 D47 3.08472 0.00000 -0.00012 -0.00003 -0.00015 3.08457 D48 0.99060 0.00000 -0.00006 -0.00012 -0.00018 0.99042 D49 3.11014 0.00000 -0.00008 0.00004 -0.00004 3.11010 D50 0.96503 0.00000 -0.00014 0.00005 -0.00010 0.96493 D51 -1.12909 0.00000 -0.00008 -0.00004 -0.00012 -1.12922 D52 0.97518 0.00000 -0.00005 0.00003 -0.00002 0.97516 D53 -1.16992 0.00000 -0.00011 0.00003 -0.00008 -1.17000 D54 3.01914 0.00000 -0.00005 -0.00006 -0.00011 3.01903 D55 -2.11963 0.00001 0.00083 0.00004 0.00087 -2.11876 D56 1.00796 0.00000 0.00005 -0.00002 0.00003 1.00799 D57 2.12645 0.00000 0.00081 0.00010 0.00090 2.12735 D58 -1.02914 -0.00001 0.00002 0.00004 0.00006 -1.02908 D59 0.02257 0.00001 0.00088 0.00008 0.00096 0.02353 D60 -3.13302 0.00000 0.00010 0.00002 0.00012 -3.13290 D61 -0.67262 0.00001 0.00026 0.00047 0.00073 -0.67188 D62 1.43741 0.00001 0.00006 0.00046 0.00052 1.43793 D63 -2.79180 0.00001 0.00023 0.00047 0.00070 -2.79110 D64 -0.73649 0.00001 0.00030 0.00039 0.00069 -0.73580 D65 1.02044 0.00000 0.00010 0.00052 0.00061 1.02105 D66 0.73649 -0.00001 -0.00027 -0.00043 -0.00071 0.73578 D67 -1.02044 0.00000 -0.00011 -0.00050 -0.00060 -1.02104 D68 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 D69 2.11970 0.00000 0.00004 0.00006 0.00010 2.11980 D70 -2.14010 0.00001 0.00008 0.00003 0.00012 -2.13998 D71 -2.11971 0.00000 -0.00002 -0.00009 -0.00011 -2.11982 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02338 0.00000 0.00004 -0.00003 0.00002 2.02340 D74 2.14010 -0.00001 -0.00007 -0.00006 -0.00013 2.13997 D75 -2.02338 0.00000 -0.00004 0.00003 -0.00001 -2.02340 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.88823 -0.00001 0.00007 -0.00027 -0.00020 1.88803 D78 -2.27970 0.00000 0.00004 -0.00018 -0.00014 -2.27984 D79 -0.20161 -0.00001 0.00010 -0.00022 -0.00012 -0.20173 D80 -1.88822 0.00001 -0.00010 0.00033 0.00022 -1.88799 D81 0.20161 0.00001 -0.00010 0.00022 0.00012 0.20173 D82 2.27970 0.00000 -0.00003 0.00017 0.00014 2.27984 D83 0.00000 0.00000 0.00002 -0.00004 -0.00001 -0.00002 D84 -3.12725 0.00001 0.00077 0.00011 0.00089 -3.12637 D85 3.12725 -0.00001 -0.00078 -0.00009 -0.00088 3.12638 D86 0.00000 0.00000 -0.00003 0.00005 0.00002 0.00003 D87 0.33660 0.00001 -0.00017 0.00035 0.00018 0.33678 D88 2.40733 -0.00001 -0.00026 0.00016 -0.00010 2.40723 D89 -1.77741 0.00000 -0.00024 0.00023 -0.00001 -1.77742 D90 -0.33660 -0.00001 0.00017 -0.00035 -0.00018 -0.33678 D91 -2.40733 0.00001 0.00026 -0.00016 0.00010 -2.40723 D92 1.77741 0.00000 0.00025 -0.00024 0.00000 1.77741 D93 0.48817 0.00000 0.00010 -0.00024 -0.00013 0.48805 D94 1.60269 0.00000 -0.00002 0.00019 0.00015 1.60284 D95 -1.60269 0.00000 0.00006 -0.00025 -0.00018 -1.60287 D96 -0.48818 0.00000 -0.00007 0.00018 0.00010 -0.48808 D97 2.58433 0.00000 0.00008 -0.00025 -0.00015 2.58418 D98 -2.58434 0.00000 -0.00004 0.00018 0.00013 -2.58422 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001224 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-1.036580D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.554 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5542 -DE/DX = 0.0 ! ! R3 R(1,5) 1.094 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5512 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0934 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5143 -DE/DX = 0.0 ! ! R8 R(3,4) 1.554 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5512 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0934 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5143 -DE/DX = 0.0 ! ! R12 R(4,7) 1.094 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0937 -DE/DX = 0.0 ! ! R14 R(5,23) 2.3332 -DE/DX = 0.0 ! ! R15 R(7,23) 2.3332 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0942 -DE/DX = 0.0 ! ! R17 R(9,11) 1.5548 -DE/DX = 0.0 ! ! R18 R(9,19) 1.4281 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0942 -DE/DX = 0.0 ! ! R20 R(11,20) 1.4281 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0861 -DE/DX = 0.0 ! ! R22 R(15,17) 1.3393 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0861 -DE/DX = 0.0 ! ! R24 R(19,21) 1.413 -DE/DX = 0.0 ! ! R25 R(20,21) 1.413 -DE/DX = 0.0 ! ! R26 R(21,22) 1.097 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.4867 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.9612 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.9967 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.3982 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9686 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.9577 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.8195 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.7502 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.0862 -DE/DX = 0.0 ! ! A10 A(9,2,14) 109.9329 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.367 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.7202 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.8191 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.7502 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.0863 -DE/DX = 0.0 ! ! A16 A(11,3,13) 109.9333 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.3666 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.7203 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.4866 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.3981 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9688 -DE/DX = 0.0 ! ! A22 A(3,4,7) 108.9612 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.9968 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.9579 -DE/DX = 0.0 ! ! A25 A(1,5,23) 115.1537 -DE/DX = 0.0 ! ! A26 A(4,7,23) 115.154 -DE/DX = 0.0 ! ! A27 A(2,9,10) 109.4055 -DE/DX = 0.0 ! ! A28 A(2,9,11) 109.5112 -DE/DX = 0.0 ! ! A29 A(2,9,19) 113.8889 -DE/DX = 0.0 ! ! A30 A(10,9,11) 111.8392 -DE/DX = 0.0 ! ! A31 A(10,9,19) 107.2437 -DE/DX = 0.0 ! ! A32 A(11,9,19) 104.9209 -DE/DX = 0.0 ! ! A33 A(3,11,9) 109.5109 -DE/DX = 0.0 ! ! A34 A(3,11,12) 109.4059 -DE/DX = 0.0 ! ! A35 A(3,11,20) 113.8889 -DE/DX = 0.0 ! ! A36 A(9,11,12) 111.8392 -DE/DX = 0.0 ! ! A37 A(9,11,20) 104.9208 -DE/DX = 0.0 ! ! A38 A(12,11,20) 107.2438 -DE/DX = 0.0 ! ! A39 A(3,15,16) 121.7352 -DE/DX = 0.0 ! ! A40 A(3,15,17) 114.4097 -DE/DX = 0.0 ! ! A41 A(16,15,17) 123.8498 -DE/DX = 0.0 ! ! A42 A(2,17,15) 114.4099 -DE/DX = 0.0 ! ! A43 A(2,17,18) 121.7352 -DE/DX = 0.0 ! ! A44 A(15,17,18) 123.8497 -DE/DX = 0.0 ! ! A45 A(9,19,21) 109.0926 -DE/DX = 0.0 ! ! A46 A(11,20,21) 109.0927 -DE/DX = 0.0 ! ! A47 A(19,21,20) 108.2721 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.1132 -DE/DX = 0.0 ! ! A49 A(19,21,23) 110.4892 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.1135 -DE/DX = 0.0 ! ! A51 A(20,21,23) 110.4894 -DE/DX = 0.0 ! ! A52 A(22,21,23) 109.3318 -DE/DX = 0.0 ! ! A53 A(5,23,7) 60.5476 -DE/DX = 0.0 ! ! A54 A(5,23,21) 107.5897 -DE/DX = 0.0 ! ! A55 A(7,23,21) 107.5899 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -60.3379 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.7128 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 54.7798 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 61.7214 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -59.2278 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 176.8392 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 178.1091 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.1599 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -66.7731 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0002 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.5869 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.3578 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.5877 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0005 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 119.0548 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.3571 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -119.0557 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0004 -DE/DX = 0.0 ! ! D19 D(2,1,5,23) -82.3569 -DE/DX = 0.0 ! ! D20 D(4,1,5,23) 38.5386 -DE/DX = 0.0 ! ! D21 D(6,1,5,23) 159.9588 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -176.7413 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 60.3531 -DE/DX = 0.0 ! ! D24 D(1,2,9,19) -56.7572 -DE/DX = 0.0 ! ! D25 D(14,2,9,10) -55.2917 -DE/DX = 0.0 ! ! D26 D(14,2,9,11) -178.1973 -DE/DX = 0.0 ! ! D27 D(14,2,9,19) 64.6924 -DE/DX = 0.0 ! ! D28 D(17,2,9,10) 67.0319 -DE/DX = 0.0 ! ! D29 D(17,2,9,11) -55.8737 -DE/DX = 0.0 ! ! D30 D(17,2,9,19) -172.984 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -57.7516 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 121.4458 -DE/DX = 0.0 ! ! D33 D(9,2,17,15) 58.9665 -DE/DX = 0.0 ! ! D34 D(9,2,17,18) -121.836 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) 179.5094 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) -1.2931 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 60.3375 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -61.7215 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -178.1094 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -178.7129 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 59.2281 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -57.1598 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -54.7797 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) -176.8387 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 66.7734 -DE/DX = 0.0 ! ! D46 D(4,3,11,9) -60.3526 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 176.7417 -DE/DX = 0.0 ! ! D48 D(4,3,11,20) 56.7573 -DE/DX = 0.0 ! ! D49 D(13,3,11,9) 178.1977 -DE/DX = 0.0 ! ! D50 D(13,3,11,12) 55.292 -DE/DX = 0.0 ! ! D51 D(13,3,11,20) -64.6923 -DE/DX = 0.0 ! ! D52 D(15,3,11,9) 55.874 -DE/DX = 0.0 ! ! D53 D(15,3,11,12) -67.0317 -DE/DX = 0.0 ! ! D54 D(15,3,11,20) 172.9839 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -121.4459 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 57.752 -DE/DX = 0.0 ! ! D57 D(11,3,15,16) 121.8364 -DE/DX = 0.0 ! ! D58 D(11,3,15,17) -58.9656 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) 1.2932 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) -179.5089 -DE/DX = 0.0 ! ! D61 D(1,4,7,23) -38.538 -DE/DX = 0.0 ! ! D62 D(3,4,7,23) 82.3573 -DE/DX = 0.0 ! ! D63 D(8,4,7,23) -159.9583 -DE/DX = 0.0 ! ! D64 D(1,5,23,7) -42.1978 -DE/DX = 0.0 ! ! D65 D(1,5,23,21) 58.4669 -DE/DX = 0.0 ! ! D66 D(4,7,23,5) 42.1977 -DE/DX = 0.0 ! ! D67 D(4,7,23,21) -58.4668 -DE/DX = 0.0 ! ! D68 D(2,9,11,3) -0.0003 -DE/DX = 0.0 ! ! D69 D(2,9,11,12) 121.4499 -DE/DX = 0.0 ! ! D70 D(2,9,11,20) -122.6189 -DE/DX = 0.0 ! ! D71 D(10,9,11,3) -121.4502 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D73 D(10,9,11,20) 115.9312 -DE/DX = 0.0 ! ! D74 D(19,9,11,3) 122.6186 -DE/DX = 0.0 ! ! D75 D(19,9,11,12) -115.9312 -DE/DX = 0.0 ! ! D76 D(19,9,11,20) 0.0 -DE/DX = 0.0 ! ! D77 D(2,9,19,21) 108.1874 -DE/DX = 0.0 ! ! D78 D(10,9,19,21) -130.6173 -DE/DX = 0.0 ! ! D79 D(11,9,19,21) -11.5517 -DE/DX = 0.0 ! ! D80 D(3,11,20,21) -108.1869 -DE/DX = 0.0 ! ! D81 D(9,11,20,21) 11.5517 -DE/DX = 0.0 ! ! D82 D(12,11,20,21) 130.6173 -DE/DX = 0.0 ! ! D83 D(3,15,17,2) -0.0003 -DE/DX = 0.0 ! ! D84 D(3,15,17,18) -179.1784 -DE/DX = 0.0 ! ! D85 D(16,15,17,2) 179.1784 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) 0.0003 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 19.2859 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) 137.9298 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) -101.8382 -DE/DX = 0.0 ! ! D90 D(11,20,21,19) -19.2859 -DE/DX = 0.0 ! ! D91 D(11,20,21,22) -137.9296 -DE/DX = 0.0 ! ! D92 D(11,20,21,23) 101.838 -DE/DX = 0.0 ! ! D93 D(19,21,23,5) 27.9703 -DE/DX = 0.0 ! ! D94 D(19,21,23,7) 91.8272 -DE/DX = 0.0 ! ! D95 D(20,21,23,5) -91.8274 -DE/DX = 0.0 ! ! D96 D(20,21,23,7) -27.9705 -DE/DX = 0.0 ! ! D97 D(22,21,23,5) 148.0712 -DE/DX = 0.0 ! ! D98 D(22,21,23,7) -148.0719 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691814 -0.777152 1.413406 2 6 0 0.773518 -1.295465 -0.049338 3 6 0 0.773507 1.295488 -0.049187 4 6 0 0.691804 0.777004 1.413497 5 1 0 -0.212598 -1.176338 1.881995 6 1 0 1.542872 -1.168553 1.977846 7 1 0 -0.212619 1.176120 1.882126 8 1 0 1.542852 1.168352 1.977988 9 6 0 -0.460547 -0.777350 -0.833480 10 1 0 -0.443109 -1.184342 -1.849019 11 6 0 -0.460563 0.777428 -0.833400 12 1 0 -0.443134 1.184525 -1.848897 13 1 0 0.797780 2.388346 -0.072000 14 1 0 0.797806 -2.388320 -0.072278 15 6 0 1.987820 0.669728 -0.702642 16 1 0 2.788175 1.274731 -1.118592 17 6 0 1.987823 -0.669616 -0.702723 18 1 0 2.788185 -1.274563 -1.118744 19 8 0 -1.711724 -1.145105 -0.251453 20 8 0 -1.711748 1.145094 -0.251335 21 6 0 -2.309297 -0.000042 0.321494 22 1 0 -3.381413 -0.000045 0.089148 23 1 0 -2.172916 -0.000099 1.415824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554009 0.000000 3 C 2.538048 2.590953 0.000000 4 C 1.554156 2.538049 1.554009 0.000000 5 H 1.094023 2.171788 3.288128 2.202948 0.000000 6 H 1.093658 2.171978 3.282115 2.197271 1.758102 7 H 2.202946 3.288123 2.171788 1.094023 2.352458 8 H 2.197272 3.282121 2.171979 1.093657 2.930595 9 C 2.525159 1.551205 2.536664 2.965271 2.755807 10 H 3.478112 2.175173 3.296832 3.972268 3.738136 11 C 2.965270 2.536650 1.551227 2.525172 3.354409 12 H 3.972266 3.296817 2.175198 3.478127 4.421128 13 H 3.498291 3.683961 1.093366 2.194164 4.188787 14 H 2.194163 1.093365 3.683961 3.498291 2.511772 15 C 2.872412 2.400691 1.514310 2.483789 3.863955 16 H 3.875045 3.436286 2.280997 3.324753 4.900603 17 C 2.483788 1.514311 2.400689 2.872414 3.432111 18 H 3.324751 2.280997 3.436283 3.875046 4.244853 19 O 2.946886 2.497976 3.489094 3.499072 2.607672 20 O 3.499072 3.489080 2.497994 2.946900 3.491074 21 C 3.286767 3.364430 3.364444 3.286773 2.866179 22 H 4.353015 4.354394 4.354412 4.353022 3.826142 23 H 2.968248 3.536403 3.536412 2.968251 2.333174 6 7 8 9 10 6 H 0.000000 7 H 2.930597 0.000000 8 H 2.336904 1.758103 0.000000 9 C 3.474231 3.354405 3.962791 0.000000 10 H 4.311526 4.421125 4.911740 1.094196 0.000000 11 C 3.962789 2.755814 3.474247 1.554778 2.209146 12 H 4.911736 3.738147 4.311548 2.209147 2.368867 13 H 4.172356 2.511774 2.499194 3.490684 4.178720 14 H 2.499192 4.188781 4.172361 2.181308 2.479161 15 C 3.280590 3.432111 2.762680 2.847043 3.265144 16 H 4.136224 4.244856 3.339305 3.853119 4.125744 17 C 2.762674 3.863953 3.280600 2.454225 2.736488 18 H 3.339297 4.900601 4.136234 3.298917 3.314015 19 O 3.944961 3.491069 4.573265 1.428090 2.040377 20 O 4.573266 2.607683 3.944977 2.366472 3.096500 21 C 4.352944 2.866180 4.352949 2.314314 3.097798 22 H 5.401961 3.826146 5.401968 3.160207 3.713850 23 H 3.935509 2.333173 3.935510 2.931842 3.879931 11 12 13 14 15 11 C 0.000000 12 H 1.094197 0.000000 13 H 2.181333 2.479197 0.000000 14 H 3.490668 4.178699 4.776666 0.000000 15 C 2.454236 2.736503 2.183473 3.341429 0.000000 16 H 3.298931 3.314037 2.509415 4.298173 1.086100 17 C 2.847035 3.265134 3.341428 2.183472 1.339343 18 H 3.853109 4.125731 4.298172 2.509413 2.143360 19 O 2.366474 3.096502 4.337636 2.806319 4.145336 20 O 1.428090 2.040378 2.806345 4.337619 3.757187 21 C 2.314316 3.097800 3.938675 3.938657 4.467959 22 H 3.160209 3.713854 4.816226 4.816201 5.468472 23 H 2.931844 3.879934 4.091861 4.091850 4.716809 16 17 18 19 20 16 H 0.000000 17 C 2.143361 0.000000 18 H 2.549295 1.086100 0.000000 19 O 5.182338 3.757177 4.584553 0.000000 20 O 4.584567 4.145329 5.182329 2.290199 0.000000 21 C 5.448222 4.467952 5.448211 1.412987 1.412988 22 H 6.414633 5.468463 6.414619 2.053055 2.053059 23 H 5.714971 4.716805 5.714964 2.074500 2.074503 21 22 23 21 C 0.000000 22 H 1.097004 0.000000 23 H 1.102795 1.794585 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.699621 0.777075 1.433626 2 6 0 -0.797529 1.295476 -0.028091 3 6 0 -0.797549 -1.295478 -0.028093 4 6 0 -0.699630 -0.777081 1.433626 5 1 0 0.209935 1.176222 1.892185 6 1 0 -1.544365 1.168453 2.007489 7 1 0 0.209927 -1.176236 1.892177 8 1 0 -1.544373 -1.168452 2.007493 9 6 0 0.427761 0.777392 -0.825895 10 1 0 0.399071 1.184444 -1.841154 11 6 0 0.427758 -0.777386 -0.825907 12 1 0 0.399067 -1.184423 -1.841173 13 1 0 -0.822088 -2.388334 -0.050700 14 1 0 -0.822055 2.388332 -0.050695 15 6 0 -2.019023 -0.669664 -0.668010 16 1 0 -2.823949 -1.274633 -1.075098 17 6 0 -2.019010 0.669679 -0.668012 18 1 0 -2.823927 1.274662 -1.075098 19 8 0 1.685318 1.145097 -0.257753 20 8 0 1.685314 -1.145102 -0.257770 21 6 0 2.289191 -0.000008 0.308467 22 1 0 3.358666 -0.000004 0.064250 23 1 0 2.164950 -0.000013 1.404242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117115 1.1814382 1.0826506 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15234 -19.15234 -10.27713 -10.23830 -10.23812 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18546 -10.18462 -10.18279 Alpha occ. eigenvalues -- -10.18261 -1.08232 -0.99202 -0.86301 -0.75245 Alpha occ. eigenvalues -- -0.74972 -0.74147 -0.64157 -0.61834 -0.59224 Alpha occ. eigenvalues -- -0.58763 -0.52744 -0.50926 -0.49721 -0.48504 Alpha occ. eigenvalues -- -0.44769 -0.43757 -0.43318 -0.40490 -0.40468 Alpha occ. eigenvalues -- -0.39466 -0.38551 -0.37623 -0.35210 -0.33603 Alpha occ. eigenvalues -- -0.32344 -0.30678 -0.29974 -0.26227 -0.26151 Alpha occ. eigenvalues -- -0.23802 Alpha virt. eigenvalues -- 0.01108 0.08125 0.10136 0.10916 0.12973 Alpha virt. eigenvalues -- 0.13587 0.14002 0.14503 0.15456 0.17166 Alpha virt. eigenvalues -- 0.17259 0.17583 0.20125 0.20549 0.20993 Alpha virt. eigenvalues -- 0.21936 0.22314 0.22754 0.23923 0.24600 Alpha virt. eigenvalues -- 0.25429 0.27879 0.31569 0.34378 0.39705 Alpha virt. eigenvalues -- 0.41988 0.48320 0.49669 0.51053 0.53442 Alpha virt. eigenvalues -- 0.54951 0.55034 0.56222 0.59397 0.59476 Alpha virt. eigenvalues -- 0.60466 0.61872 0.63370 0.63604 0.65985 Alpha virt. eigenvalues -- 0.66940 0.67601 0.70482 0.70617 0.76056 Alpha virt. eigenvalues -- 0.77798 0.79633 0.79667 0.81043 0.81874 Alpha virt. eigenvalues -- 0.82732 0.83066 0.83548 0.84274 0.84859 Alpha virt. eigenvalues -- 0.86526 0.88154 0.89961 0.90832 0.91637 Alpha virt. eigenvalues -- 0.92272 0.92610 0.94590 1.01299 1.02089 Alpha virt. eigenvalues -- 1.07882 1.08453 1.09635 1.13807 1.14078 Alpha virt. eigenvalues -- 1.17908 1.20663 1.23629 1.28398 1.29160 Alpha virt. eigenvalues -- 1.34674 1.37266 1.42636 1.42942 1.50349 Alpha virt. eigenvalues -- 1.51871 1.55119 1.56653 1.57245 1.62380 Alpha virt. eigenvalues -- 1.64449 1.67309 1.68766 1.70472 1.71752 Alpha virt. eigenvalues -- 1.73085 1.76986 1.78706 1.79607 1.84592 Alpha virt. eigenvalues -- 1.87166 1.88318 1.88684 1.93928 1.94044 Alpha virt. eigenvalues -- 1.95177 1.95921 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3PX 0.12506 108 3PY 0.22852 109 3PZ 0.24795 110 4XX 0.00551 111 4YY -0.00203 112 4ZZ -0.00329 113 4XY 0.01043 114 4XZ 0.01498 115 4YZ 0.00740 116 12 H 1S 0.54419 117 2S 0.34479 118 3PX 0.00151 119 3PY 0.00290 120 3PZ 0.00703 121 13 H 1S 0.53969 122 2S 0.36175 123 3PX 0.00224 124 3PY 0.00763 125 3PZ 0.00219 126 14 H 1S 0.53969 127 2S 0.36175 128 3PX 0.00224 129 3PY 0.00763 130 3PZ 0.00219 131 15 C 1S 1.99215 132 2S 0.70644 133 2PX 0.68593 134 2PY 0.76645 135 2PZ 0.60030 136 3S 0.52192 137 3PX 0.23870 138 3PY 0.18964 139 3PZ 0.37459 140 4XX -0.00634 141 4YY -0.00106 142 4ZZ -0.02027 143 4XY 0.01167 144 4XZ 0.00376 145 4YZ 0.00730 146 16 H 1S 0.53543 147 2S 0.36563 148 3PX 0.00562 149 3PY 0.00394 150 3PZ 0.00354 151 17 C 1S 1.99215 152 2S 0.70644 153 2PX 0.68593 154 2PY 0.76645 155 2PZ 0.60030 156 3S 0.52193 157 3PX 0.23870 158 3PY 0.18964 159 3PZ 0.37459 160 4XX -0.00634 161 4YY -0.00106 162 4ZZ -0.02027 163 4XY 0.01167 164 4XZ 0.00376 165 4YZ 0.00730 166 18 H 1S 0.53543 167 2S 0.36563 168 3PX 0.00562 169 3PY 0.00394 170 3PZ 0.00354 171 19 O 1S 1.99234 172 2S 0.89174 173 2PX 0.89218 174 2PY 0.95928 175 2PZ 1.06488 176 3S 1.02885 177 3PX 0.49243 178 3PY 0.56671 179 3PZ 0.62646 180 4XX 0.00462 181 4YY -0.00332 182 4ZZ -0.01035 183 4XY 0.00761 184 4XZ 0.00346 185 4YZ 0.00552 186 20 O 1S 1.99234 187 2S 0.89174 188 2PX 0.89218 189 2PY 0.95928 190 2PZ 1.06487 191 3S 1.02885 192 3PX 0.49243 193 3PY 0.56672 194 3PZ 0.62646 195 4XX 0.00462 196 4YY -0.00332 197 4ZZ -0.01035 198 4XY 0.00761 199 4XZ 0.00346 200 4YZ 0.00552 201 21 C 1S 1.99200 202 2S 0.71558 203 2PX 0.71954 204 2PY 0.54000 205 2PZ 0.71963 206 3S 0.41392 207 3PX 0.21873 208 3PY 0.09696 209 3PZ 0.22232 210 4XX 0.00136 211 4YY 0.00475 212 4ZZ 0.00072 213 4XY 0.01891 214 4XZ 0.00671 215 4YZ 0.02038 216 22 H 1S 0.54625 217 2S 0.34158 218 3PX 0.00756 219 3PY 0.00102 220 3PZ 0.00217 221 23 H 1S 0.54719 222 2S 0.36321 223 3PX 0.00194 224 3PY 0.00130 225 3PZ 0.00764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975669 0.345231 -0.041326 0.359865 0.371779 0.377261 2 C 0.345231 5.038037 0.008127 -0.041326 -0.033022 -0.030021 3 C -0.041326 0.008127 5.038038 0.345231 0.001438 0.001600 4 C 0.359865 -0.041326 0.345231 4.975668 -0.032798 -0.030645 5 H 0.371779 -0.033022 0.001438 -0.032798 0.623494 -0.036292 6 H 0.377261 -0.030021 0.001600 -0.030645 -0.036292 0.627774 7 H -0.032798 0.001437 -0.033023 0.371778 -0.011466 0.004406 8 H -0.030645 0.001600 -0.030021 0.377261 0.004406 -0.012157 9 C -0.026448 0.343432 -0.049499 -0.024429 -0.010698 0.004409 10 H 0.005975 -0.062455 0.003114 0.000158 0.000280 -0.000173 11 C -0.024430 -0.049500 0.343431 -0.026447 0.002650 0.000251 12 H 0.000158 0.003114 -0.062452 0.005975 -0.000040 0.000010 13 H 0.005253 -0.000136 0.380736 -0.039750 -0.000144 -0.000152 14 H -0.039750 0.380737 -0.000136 0.005253 -0.001535 -0.002839 15 C -0.032375 -0.054262 0.344737 -0.028470 0.000976 0.002062 16 H -0.000111 0.005384 -0.040699 0.003218 0.000020 -0.000003 17 C -0.028470 0.344738 -0.054262 -0.032376 0.004991 -0.005012 18 H 0.003218 -0.040698 0.005384 -0.000111 -0.000193 0.000557 19 O -0.002348 -0.044871 -0.000946 0.000926 0.009745 0.000156 20 O 0.000926 -0.000946 -0.044870 -0.002348 -0.000394 -0.000018 21 C 0.000734 0.000856 0.000856 0.000734 -0.000846 0.000002 22 H 0.000131 -0.000403 -0.000403 0.000131 0.000120 -0.000002 23 H -0.001234 0.002632 0.002632 -0.001234 -0.000430 0.000022 7 8 9 10 11 12 1 C -0.032798 -0.030645 -0.026448 0.005975 -0.024430 0.000158 2 C 0.001437 0.001600 0.343432 -0.062455 -0.049500 0.003114 3 C -0.033023 -0.030021 -0.049499 0.003114 0.343431 -0.062452 4 C 0.371778 0.377261 -0.024429 0.000158 -0.026447 0.005975 5 H -0.011466 0.004406 -0.010698 0.000280 0.002650 -0.000040 6 H 0.004406 -0.012157 0.004409 -0.000173 0.000251 0.000010 7 H 0.623495 -0.036292 0.002650 -0.000040 -0.010698 0.000280 8 H -0.036292 0.627773 0.000251 0.000010 0.004409 -0.000173 9 C 0.002650 0.000251 4.852182 0.385645 0.328118 -0.036597 10 H -0.000040 0.000010 0.385645 0.647000 -0.036597 -0.007008 11 C -0.010698 0.004409 0.328118 -0.036597 4.852185 0.385644 12 H 0.000280 -0.000173 -0.036597 -0.007008 0.385644 0.646998 13 H -0.001535 -0.002839 0.005668 -0.000175 -0.036857 -0.005631 14 H -0.000144 -0.000152 -0.036859 -0.005632 0.005668 -0.000175 15 C 0.004991 -0.005012 -0.017452 0.001693 -0.034658 0.001914 16 H -0.000193 0.000557 0.000041 0.000012 0.002040 0.000390 17 C 0.000976 0.002062 -0.034658 0.001914 -0.017452 0.001694 18 H 0.000020 -0.000003 0.002040 0.000390 0.000041 0.000012 19 O -0.000394 -0.000018 0.219773 -0.041454 -0.030781 0.002679 20 O 0.009745 0.000156 -0.030781 0.002679 0.219772 -0.041454 21 C -0.000846 0.000002 -0.055889 0.005461 -0.055889 0.005461 22 H 0.000120 -0.000002 0.002685 0.000230 0.002685 0.000230 23 H -0.000430 0.000022 0.001887 -0.000611 0.001887 -0.000611 13 14 15 16 17 18 1 C 0.005253 -0.039750 -0.032375 -0.000111 -0.028470 0.003218 2 C -0.000136 0.380737 -0.054262 0.005384 0.344738 -0.040698 3 C 0.380736 -0.000136 0.344737 -0.040699 -0.054262 0.005384 4 C -0.039750 0.005253 -0.028470 0.003218 -0.032376 -0.000111 5 H -0.000144 -0.001535 0.000976 0.000020 0.004991 -0.000193 6 H -0.000152 -0.002839 0.002062 -0.000003 -0.005012 0.000557 7 H -0.001535 -0.000144 0.004991 -0.000193 0.000976 0.000020 8 H -0.002839 -0.000152 -0.005012 0.000557 0.002062 -0.000003 9 C 0.005668 -0.036859 -0.017452 0.000041 -0.034658 0.002040 10 H -0.000175 -0.005632 0.001693 0.000012 0.001914 0.000390 11 C -0.036857 0.005668 -0.034658 0.002040 -0.017452 0.000041 12 H -0.005631 -0.000175 0.001914 0.000390 0.001694 0.000012 13 H 0.643197 -0.000001 -0.034958 -0.006559 0.007099 -0.000136 14 H -0.000001 0.643198 0.007099 -0.000136 -0.034958 -0.006559 15 C -0.034958 0.007099 4.934147 0.377221 0.646532 -0.046135 16 H -0.006559 -0.000136 0.377221 0.626298 -0.046135 -0.007132 17 C 0.007099 -0.034958 0.646532 -0.046135 4.934152 0.377221 18 H -0.000136 -0.006559 -0.046135 -0.007132 0.377221 0.626298 19 O -0.000078 0.000746 0.000864 0.000003 0.002463 -0.000053 20 O 0.000746 -0.000078 0.002463 -0.000053 0.000864 0.000003 21 C -0.000339 -0.000339 -0.000103 0.000000 -0.000103 0.000000 22 H -0.000002 -0.000002 0.000015 0.000000 0.000015 0.000000 23 H 0.000082 0.000082 -0.000114 0.000000 -0.000114 0.000000 19 20 21 22 23 1 C -0.002348 0.000926 0.000734 0.000131 -0.001234 2 C -0.044871 -0.000946 0.000856 -0.000403 0.002632 3 C -0.000946 -0.044870 0.000856 -0.000403 0.002632 4 C 0.000926 -0.002348 0.000734 0.000131 -0.001234 5 H 0.009745 -0.000394 -0.000846 0.000120 -0.000430 6 H 0.000156 -0.000018 0.000002 -0.000002 0.000022 7 H -0.000394 0.009745 -0.000846 0.000120 -0.000430 8 H -0.000018 0.000156 0.000002 -0.000002 0.000022 9 C 0.219773 -0.030781 -0.055889 0.002685 0.001887 10 H -0.041454 0.002679 0.005461 0.000230 -0.000611 11 C -0.030781 0.219772 -0.055889 0.002685 0.001887 12 H 0.002679 -0.041454 0.005461 0.000230 -0.000611 13 H -0.000078 0.000746 -0.000339 -0.000002 0.000082 14 H 0.000746 -0.000078 -0.000339 -0.000002 0.000082 15 C 0.000864 0.002463 -0.000103 0.000015 -0.000114 16 H 0.000003 -0.000053 0.000000 0.000000 0.000000 17 C 0.002463 0.000864 -0.000103 0.000015 -0.000114 18 H -0.000053 0.000003 0.000000 0.000000 0.000000 19 O 8.277260 -0.048714 0.263788 -0.033047 -0.053297 20 O -0.048714 8.277257 0.263789 -0.033047 -0.053297 21 C 0.263788 0.263789 4.518476 0.382809 0.362911 22 H -0.033047 -0.033047 0.382809 0.651272 -0.074943 23 H -0.053297 -0.053297 0.362911 -0.074943 0.735435 Mulliken charges: 1 1 C -0.186266 2 C -0.117686 3 C -0.117687 4 C -0.186266 5 H 0.107961 6 H 0.098805 7 H 0.107961 8 H 0.098805 9 C 0.174531 10 H 0.099584 11 C 0.174530 12 H 0.099584 13 H 0.086510 14 H 0.086511 15 C -0.071176 16 H 0.085836 17 C -0.071179 18 H 0.085836 19 O -0.522401 20 O -0.522401 21 C 0.308474 22 H 0.101410 23 H 0.078724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020499 2 C -0.031175 3 C -0.031177 4 C 0.020500 9 C 0.274115 11 C 0.274115 15 C 0.014661 17 C 0.014657 19 O -0.522401 20 O -0.522401 21 C 0.488608 Electronic spatial extent (au): = 1323.3723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3803 Y= 0.0000 Z= 0.1206 Tot= 1.3856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4900 YY= -66.7115 ZZ= -63.4717 XY= 0.0000 XZ= 2.2555 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4011 YY= -1.8204 ZZ= 1.4193 XY= 0.0000 XZ= 2.2555 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2808 YYY= 0.0001 ZZZ= -2.8191 XYY= -8.7309 XXY= -0.0002 XXZ= 1.6855 XZZ= 5.9366 YZZ= 0.0000 YYZ= -2.1605 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6590 YYYY= -446.5585 ZZZZ= -383.3049 XXXY= 0.0001 XXXZ= 18.4229 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -7.8395 ZZZY= 0.0002 XXYY= -234.4438 XXZZ= -209.8492 YYZZ= -135.9606 XXYZ= -0.0001 YYXZ= 4.0462 ZZXY= 0.0000 N-N= 6.769527561601D+02 E-N=-2.519151373938D+03 KE= 4.960456587095D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.152345 29.025952 2 O -19.152340 29.026037 3 O -10.277126 15.889260 4 O -10.238299 15.887215 5 O -10.238115 15.895760 6 O -10.192283 15.896169 7 O -10.192254 15.886150 8 O -10.185462 15.875292 9 O -10.184618 15.889662 10 O -10.182792 15.883489 11 O -10.182609 15.890035 12 O -1.082322 2.275241 13 O -0.992022 2.737562 14 O -0.863013 1.372985 15 O -0.752449 1.589555 16 O -0.749719 1.510118 17 O -0.741469 1.514690 18 O -0.641569 1.713321 19 O -0.618341 1.583443 20 O -0.592243 1.507446 21 O -0.587629 1.485320 22 O -0.527439 1.018608 23 O -0.509261 1.089887 24 O -0.497211 1.540131 25 O -0.485037 1.469709 26 O -0.447690 1.151291 27 O -0.437568 1.527627 28 O -0.433181 1.389439 29 O -0.404896 1.373132 30 O -0.404681 1.343133 31 O -0.394664 1.175252 32 O -0.385510 1.200025 33 O -0.376235 1.489817 34 O -0.352100 1.595649 35 O -0.336034 2.244174 36 O -0.323438 1.639792 37 O -0.306780 1.455386 38 O -0.299736 1.561512 39 O -0.262266 2.077571 40 O -0.261506 1.587642 41 O -0.238022 1.758350 42 V 0.011083 1.418624 43 V 0.081248 0.929358 44 V 0.101363 1.054483 45 V 0.109161 0.996136 46 V 0.129735 1.893327 47 V 0.135873 1.207210 48 V 0.140021 1.496788 49 V 0.145028 1.045002 50 V 0.154560 1.201078 51 V 0.171660 1.362219 52 V 0.172595 1.553856 53 V 0.175831 1.268905 54 V 0.201247 1.757874 55 V 0.205491 1.205350 56 V 0.209927 1.559252 57 V 0.219363 1.680308 58 V 0.223139 1.683176 59 V 0.227538 1.192113 60 V 0.239227 1.557491 61 V 0.245998 1.871615 62 V 0.254288 1.647892 63 V 0.278791 1.664338 64 V 0.315695 2.490445 65 V 0.343778 1.894086 66 V 0.397049 2.178288 67 V 0.419885 2.107273 68 V 0.483204 1.658057 69 V 0.496686 1.889040 70 V 0.510530 1.748898 71 V 0.534422 1.921928 72 V 0.549508 2.060452 73 V 0.550337 2.622225 74 V 0.562225 2.268392 75 V 0.593972 2.412951 76 V 0.594756 2.312903 77 V 0.604658 2.334120 78 V 0.618718 2.166576 79 V 0.633696 2.535838 80 V 0.636043 2.306981 81 V 0.659846 2.363314 82 V 0.669404 2.455549 83 V 0.676013 2.699494 84 V 0.704815 2.349954 85 V 0.706170 2.257471 86 V 0.760556 2.147740 87 V 0.777982 2.201096 88 V 0.796333 2.644331 89 V 0.796672 2.243786 90 V 0.810434 2.246581 91 V 0.818736 2.645417 92 V 0.827317 2.730107 93 V 0.830657 2.488565 94 V 0.835483 2.385399 95 V 0.842745 2.545888 96 V 0.848586 2.481354 97 V 0.865257 2.523160 98 V 0.881538 2.429955 99 V 0.899607 2.565020 100 V 0.908323 2.291919 101 V 0.916372 2.416503 102 V 0.922725 2.670398 103 V 0.926101 2.845461 104 V 0.945903 2.399337 105 V 1.012995 2.475605 106 V 1.020886 2.783135 107 V 1.078819 2.424899 108 V 1.084526 2.762862 109 V 1.096351 2.858426 110 V 1.138068 2.478161 111 V 1.140784 2.429001 112 V 1.179076 2.407471 113 V 1.206632 2.279114 114 V 1.236286 2.420993 115 V 1.283975 2.564708 116 V 1.291598 2.564130 117 V 1.346742 2.939460 118 V 1.372656 2.803351 119 V 1.426361 2.559692 120 V 1.429419 2.558705 121 V 1.503488 2.615029 122 V 1.518711 2.654129 123 V 1.551186 2.666833 124 V 1.566528 2.689081 125 V 1.572452 2.750059 126 V 1.623802 2.802992 127 V 1.644492 2.795894 128 V 1.673094 2.768649 129 V 1.687660 2.911711 130 V 1.704716 2.837015 131 V 1.717519 2.996086 132 V 1.730854 2.985559 133 V 1.769861 2.905488 134 V 1.787055 3.078954 135 V 1.796071 3.149371 136 V 1.845921 3.392788 137 V 1.871660 3.101871 138 V 1.883185 3.171418 139 V 1.886840 3.280153 140 V 1.939276 3.175280 141 V 1.940439 3.192307 142 V 1.951768 3.416287 143 V 1.959212 3.181010 144 V 1.961166 3.156370 145 V 1.979519 3.685503 146 V 1.981307 3.341326 147 V 2.005740 3.313564 148 V 2.006506 3.501536 149 V 2.023672 3.301390 150 V 2.037110 3.279456 151 V 2.044163 3.233743 152 V 2.085873 3.465033 153 V 2.117529 3.575588 154 V 2.120353 3.308939 155 V 2.155729 3.326300 156 V 2.158811 3.703225 157 V 2.205763 3.395694 158 V 2.246049 3.476910 159 V 2.264096 3.444928 160 V 2.279118 3.225625 161 V 2.298753 3.718084 162 V 2.314780 3.731354 163 V 2.326981 3.528622 164 V 2.359922 3.638698 165 V 2.360639 3.466338 166 V 2.377890 3.750213 167 V 2.400401 3.348919 168 V 2.408403 3.502009 169 V 2.450174 3.617034 170 V 2.457361 3.437799 171 V 2.476392 3.549424 172 V 2.491465 3.518225 173 V 2.497550 3.702745 174 V 2.529808 3.877927 175 V 2.551692 3.619976 176 V 2.564246 3.779404 177 V 2.565764 3.770518 178 V 2.583059 3.593345 179 V 2.607434 3.951826 180 V 2.608954 3.817798 181 V 2.627404 3.882606 182 V 2.644723 3.928706 183 V 2.685297 3.929651 184 V 2.702495 4.059915 185 V 2.718847 3.914161 186 V 2.763527 3.978897 187 V 2.764051 4.124303 188 V 2.770415 4.010860 189 V 2.784038 3.944525 190 V 2.822762 4.004540 191 V 2.837755 4.007639 192 V 2.838097 4.061001 193 V 2.846189 4.122723 194 V 2.860858 4.235428 195 V 2.908929 4.458442 196 V 2.935335 4.554274 197 V 2.941877 4.300800 198 V 2.973465 4.271233 199 V 3.000066 4.377826 200 V 3.029146 4.188848 201 V 3.140231 4.807060 202 V 3.187543 4.900323 203 V 3.256365 4.980784 204 V 3.269965 5.007767 205 V 3.278438 5.053938 206 V 3.351479 5.023004 207 V 3.364814 5.070722 208 V 3.414163 5.367937 209 V 3.417241 5.119145 210 V 3.438247 5.330043 211 V 3.454995 5.189838 212 V 3.459793 5.055554 213 V 3.562581 5.239006 214 V 3.678789 5.672787 215 V 4.061956 10.877598 216 V 4.309367 10.592554 217 V 4.315660 9.931740 218 V 4.397190 10.096098 219 V 4.421381 10.048147 220 V 4.584403 10.447011 221 V 4.637978 10.172899 222 V 4.699561 10.517933 223 V 4.758140 10.511954 224 V 4.852412 11.114062 225 V 5.208800 12.174209 Total kinetic energy from orbitals= 4.960456587095D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|XS3015|2 3-Jan-2018|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine opt=noeigen pop=full gfprint||Title Card Required||0,1|C,0.6 91813941,-0.7771522576,1.413405531|C,0.7735180082,-1.2954653529,-0.049 338188|C,0.7735068605,1.2954877115,-0.0491867501|C,0.6918035984,0.7770 04116,1.4134966862|H,-0.2125978056,-1.1763381434,1.8819949976|H,1.5428 720407,-1.1685527778,1.9778455976|H,-0.2126186367,1.1761200428,1.88212 59758|H,1.5428520594,1.1683515315,1.9779878591|C,-0.4605469532,-0.7773 504423,-0.8334798558|H,-0.4431085256,-1.1843422534,-1.8490186336|C,-0. 4605631807,0.777427711,-0.8333999546|H,-0.4431336016,1.1845245326,-1.8 488972179|H,0.7977800918,2.3883459139,-0.0720001935|H,0.7978062238,-2. 3883203109,-0.0722776593|C,1.9878196627,0.6697275958,-0.7026422233|H,2 .7881751101,1.2747314161,-1.1185924674|C,1.9878232089,-0.669615648,-0. 7027232646|H,2.7881846318,-1.2745633146,-1.1187435324|O,-1.7117236374, -1.1451052833,-0.2514532057|O,-1.7117483773,1.1450937317,-0.2513353991 |C,-2.3092970383,-0.0000422608,0.3214941657|H,-3.3814134013,-0.0000448 555,0.0891476792|H,-2.1729162795,-0.0000994021,1.415824053||Version=EM 64W-G09RevD.01|State=1-A|HF=-500.601679|RMSD=4.232e-009|RMSF=1.983e-00 5|Dipole=0.5435624,0.0000036,0.0414406|Quadrupole=0.2610903,-1.3534188 ,1.0923284,0.0001393,-1.66808,-0.0001286|PG=C01 [X(C9H12O2)]||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 32 minutes 3.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 20:50:35 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.691813941,-0.7771522576,1.413405531 C,0,0.7735180082,-1.2954653529,-0.049338188 C,0,0.7735068605,1.2954877115,-0.0491867501 C,0,0.6918035984,0.777004116,1.4134966862 H,0,-0.2125978056,-1.1763381434,1.8819949976 H,0,1.5428720407,-1.1685527778,1.9778455976 H,0,-0.2126186367,1.1761200428,1.8821259758 H,0,1.5428520594,1.1683515315,1.9779878591 C,0,-0.4605469532,-0.7773504423,-0.8334798558 H,0,-0.4431085256,-1.1843422534,-1.8490186336 C,0,-0.4605631807,0.777427711,-0.8333999546 H,0,-0.4431336016,1.1845245326,-1.8488972179 H,0,0.7977800918,2.3883459139,-0.0720001935 H,0,0.7978062238,-2.3883203109,-0.0722776593 C,0,1.9878196627,0.6697275958,-0.7026422233 H,0,2.7881751101,1.2747314161,-1.1185924674 C,0,1.9878232089,-0.669615648,-0.7027232646 H,0,2.7881846318,-1.2745633146,-1.1187435324 O,0,-1.7117236374,-1.1451052833,-0.2514532057 O,0,-1.7117483773,1.1450937317,-0.2513353991 C,0,-2.3092970383,-0.0000422608,0.3214941657 H,0,-3.3814134013,-0.0000448555,0.0891476792 H,0,-2.1729162795,-0.0000994021,1.415824053 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.554 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5542 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.094 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5512 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0934 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5143 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.554 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5512 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0934 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5143 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.094 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0937 calculate D2E/DX2 analytically ! ! R14 R(5,23) 2.3332 calculate D2E/DX2 analytically ! ! R15 R(7,23) 2.3332 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0942 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.5548 calculate D2E/DX2 analytically ! ! R18 R(9,19) 1.4281 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0942 calculate D2E/DX2 analytically ! ! R20 R(11,20) 1.4281 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0861 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.3393 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0861 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.413 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.413 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.097 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1028 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.4867 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.9612 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.9967 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.3982 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.9686 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.9577 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 108.8195 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.7502 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 108.0862 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 109.9329 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 106.367 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 112.7202 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 108.8191 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.7502 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 108.0863 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 109.9333 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 106.3666 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 112.7203 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.4866 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 111.3981 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.9688 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 108.9612 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 108.9968 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.9579 calculate D2E/DX2 analytically ! ! A25 A(1,5,23) 115.1537 calculate D2E/DX2 analytically ! ! A26 A(4,7,23) 115.154 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 109.4055 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 109.5112 calculate D2E/DX2 analytically ! ! A29 A(2,9,19) 113.8889 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 111.8392 calculate D2E/DX2 analytically ! ! A31 A(10,9,19) 107.2437 calculate D2E/DX2 analytically ! ! A32 A(11,9,19) 104.9209 calculate D2E/DX2 analytically ! ! A33 A(3,11,9) 109.5109 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 109.4059 calculate D2E/DX2 analytically ! ! A35 A(3,11,20) 113.8889 calculate D2E/DX2 analytically ! ! A36 A(9,11,12) 111.8392 calculate D2E/DX2 analytically ! ! A37 A(9,11,20) 104.9208 calculate D2E/DX2 analytically ! ! A38 A(12,11,20) 107.2438 calculate D2E/DX2 analytically ! ! A39 A(3,15,16) 121.7352 calculate D2E/DX2 analytically ! ! A40 A(3,15,17) 114.4097 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 123.8498 calculate D2E/DX2 analytically ! ! A42 A(2,17,15) 114.4099 calculate D2E/DX2 analytically ! ! A43 A(2,17,18) 121.7352 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 123.8497 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 109.0926 calculate D2E/DX2 analytically ! ! A46 A(11,20,21) 109.0927 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 108.2721 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.1132 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 110.4892 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.1135 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 110.4894 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 109.3318 calculate D2E/DX2 analytically ! ! A53 A(5,23,7) 60.5476 calculate D2E/DX2 analytically ! ! A54 A(5,23,21) 107.5897 calculate D2E/DX2 analytically ! ! A55 A(7,23,21) 107.5899 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -60.3379 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.7128 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 54.7798 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 61.7214 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -59.2278 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 176.8392 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 178.1091 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 57.1599 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -66.7731 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0002 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.5869 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.3578 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.5877 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0005 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 119.0548 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.3571 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -119.0557 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0004 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,23) -82.3569 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,23) 38.5386 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,23) 159.9588 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -176.7413 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 60.3531 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,19) -56.7572 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,10) -55.2917 calculate D2E/DX2 analytically ! ! D26 D(14,2,9,11) -178.1973 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,19) 64.6924 calculate D2E/DX2 analytically ! ! D28 D(17,2,9,10) 67.0319 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,11) -55.8737 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,19) -172.984 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -57.7516 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 121.4458 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,15) 58.9665 calculate D2E/DX2 analytically ! ! D34 D(9,2,17,18) -121.836 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) 179.5094 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) -1.2931 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 60.3375 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -61.7215 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -178.1094 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -178.7129 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 59.2281 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -57.1598 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -54.7797 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) -176.8387 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 66.7734 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -60.3526 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 176.7417 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,20) 56.7573 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,9) 178.1977 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,12) 55.292 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,20) -64.6923 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 55.874 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) -67.0317 calculate D2E/DX2 analytically ! ! D54 D(15,3,11,20) 172.9839 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -121.4459 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 57.752 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,16) 121.8364 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,17) -58.9656 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) 1.2932 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) -179.5089 calculate D2E/DX2 analytically ! ! D61 D(1,4,7,23) -38.538 calculate D2E/DX2 analytically ! ! D62 D(3,4,7,23) 82.3573 calculate D2E/DX2 analytically ! ! D63 D(8,4,7,23) -159.9583 calculate D2E/DX2 analytically ! ! D64 D(1,5,23,7) -42.1978 calculate D2E/DX2 analytically ! ! D65 D(1,5,23,21) 58.4669 calculate D2E/DX2 analytically ! ! D66 D(4,7,23,5) 42.1977 calculate D2E/DX2 analytically ! ! D67 D(4,7,23,21) -58.4668 calculate D2E/DX2 analytically ! ! D68 D(2,9,11,3) -0.0003 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,12) 121.4499 calculate D2E/DX2 analytically ! ! D70 D(2,9,11,20) -122.6189 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,3) -121.4502 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,20) 115.9312 calculate D2E/DX2 analytically ! ! D74 D(19,9,11,3) 122.6186 calculate D2E/DX2 analytically ! ! D75 D(19,9,11,12) -115.9312 calculate D2E/DX2 analytically ! ! D76 D(19,9,11,20) 0.0 calculate D2E/DX2 analytically ! ! D77 D(2,9,19,21) 108.1874 calculate D2E/DX2 analytically ! ! D78 D(10,9,19,21) -130.6173 calculate D2E/DX2 analytically ! ! D79 D(11,9,19,21) -11.5517 calculate D2E/DX2 analytically ! ! D80 D(3,11,20,21) -108.1869 calculate D2E/DX2 analytically ! ! D81 D(9,11,20,21) 11.5517 calculate D2E/DX2 analytically ! ! D82 D(12,11,20,21) 130.6173 calculate D2E/DX2 analytically ! ! D83 D(3,15,17,2) -0.0003 calculate D2E/DX2 analytically ! ! D84 D(3,15,17,18) -179.1784 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,2) 179.1784 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) 0.0003 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 19.2859 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) 137.9298 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) -101.8382 calculate D2E/DX2 analytically ! ! D90 D(11,20,21,19) -19.2859 calculate D2E/DX2 analytically ! ! D91 D(11,20,21,22) -137.9296 calculate D2E/DX2 analytically ! ! D92 D(11,20,21,23) 101.838 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,5) 27.9703 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,7) 91.8272 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,5) -91.8274 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,7) -27.9705 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,5) 148.0712 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,7) -148.0719 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 0.691814 -0.777152 1.413406 2 6 0 0.773518 -1.295465 -0.049338 3 6 0 0.773507 1.295488 -0.049187 4 6 0 0.691804 0.777004 1.413497 5 1 0 -0.212598 -1.176338 1.881995 6 1 0 1.542872 -1.168553 1.977846 7 1 0 -0.212619 1.176120 1.882126 8 1 0 1.542852 1.168352 1.977988 9 6 0 -0.460547 -0.777350 -0.833480 10 1 0 -0.443109 -1.184342 -1.849019 11 6 0 -0.460563 0.777428 -0.833400 12 1 0 -0.443134 1.184525 -1.848897 13 1 0 0.797780 2.388346 -0.072000 14 1 0 0.797806 -2.388320 -0.072278 15 6 0 1.987820 0.669728 -0.702642 16 1 0 2.788175 1.274731 -1.118592 17 6 0 1.987823 -0.669616 -0.702723 18 1 0 2.788185 -1.274563 -1.118744 19 8 0 -1.711724 -1.145105 -0.251453 20 8 0 -1.711748 1.145094 -0.251335 21 6 0 -2.309297 -0.000042 0.321494 22 1 0 -3.381413 -0.000045 0.089148 23 1 0 -2.172916 -0.000099 1.415824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554009 0.000000 3 C 2.538048 2.590953 0.000000 4 C 1.554156 2.538049 1.554009 0.000000 5 H 1.094023 2.171788 3.288128 2.202948 0.000000 6 H 1.093658 2.171978 3.282115 2.197271 1.758102 7 H 2.202946 3.288123 2.171788 1.094023 2.352458 8 H 2.197272 3.282121 2.171979 1.093657 2.930595 9 C 2.525159 1.551205 2.536664 2.965271 2.755807 10 H 3.478112 2.175173 3.296832 3.972268 3.738136 11 C 2.965270 2.536650 1.551227 2.525172 3.354409 12 H 3.972266 3.296817 2.175198 3.478127 4.421128 13 H 3.498291 3.683961 1.093366 2.194164 4.188787 14 H 2.194163 1.093365 3.683961 3.498291 2.511772 15 C 2.872412 2.400691 1.514310 2.483789 3.863955 16 H 3.875045 3.436286 2.280997 3.324753 4.900603 17 C 2.483788 1.514311 2.400689 2.872414 3.432111 18 H 3.324751 2.280997 3.436283 3.875046 4.244853 19 O 2.946886 2.497976 3.489094 3.499072 2.607672 20 O 3.499072 3.489080 2.497994 2.946900 3.491074 21 C 3.286767 3.364430 3.364444 3.286773 2.866179 22 H 4.353015 4.354394 4.354412 4.353022 3.826142 23 H 2.968248 3.536403 3.536412 2.968251 2.333174 6 7 8 9 10 6 H 0.000000 7 H 2.930597 0.000000 8 H 2.336904 1.758103 0.000000 9 C 3.474231 3.354405 3.962791 0.000000 10 H 4.311526 4.421125 4.911740 1.094196 0.000000 11 C 3.962789 2.755814 3.474247 1.554778 2.209146 12 H 4.911736 3.738147 4.311548 2.209147 2.368867 13 H 4.172356 2.511774 2.499194 3.490684 4.178720 14 H 2.499192 4.188781 4.172361 2.181308 2.479161 15 C 3.280590 3.432111 2.762680 2.847043 3.265144 16 H 4.136224 4.244856 3.339305 3.853119 4.125744 17 C 2.762674 3.863953 3.280600 2.454225 2.736488 18 H 3.339297 4.900601 4.136234 3.298917 3.314015 19 O 3.944961 3.491069 4.573265 1.428090 2.040377 20 O 4.573266 2.607683 3.944977 2.366472 3.096500 21 C 4.352944 2.866180 4.352949 2.314314 3.097798 22 H 5.401961 3.826146 5.401968 3.160207 3.713850 23 H 3.935509 2.333173 3.935510 2.931842 3.879931 11 12 13 14 15 11 C 0.000000 12 H 1.094197 0.000000 13 H 2.181333 2.479197 0.000000 14 H 3.490668 4.178699 4.776666 0.000000 15 C 2.454236 2.736503 2.183473 3.341429 0.000000 16 H 3.298931 3.314037 2.509415 4.298173 1.086100 17 C 2.847035 3.265134 3.341428 2.183472 1.339343 18 H 3.853109 4.125731 4.298172 2.509413 2.143360 19 O 2.366474 3.096502 4.337636 2.806319 4.145336 20 O 1.428090 2.040378 2.806345 4.337619 3.757187 21 C 2.314316 3.097800 3.938675 3.938657 4.467959 22 H 3.160209 3.713854 4.816226 4.816201 5.468472 23 H 2.931844 3.879934 4.091861 4.091850 4.716809 16 17 18 19 20 16 H 0.000000 17 C 2.143361 0.000000 18 H 2.549295 1.086100 0.000000 19 O 5.182338 3.757177 4.584553 0.000000 20 O 4.584567 4.145329 5.182329 2.290199 0.000000 21 C 5.448222 4.467952 5.448211 1.412987 1.412988 22 H 6.414633 5.468463 6.414619 2.053055 2.053059 23 H 5.714971 4.716805 5.714964 2.074500 2.074503 21 22 23 21 C 0.000000 22 H 1.097004 0.000000 23 H 1.102795 1.794585 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.699621 0.777075 1.433626 2 6 0 -0.797529 1.295476 -0.028091 3 6 0 -0.797549 -1.295478 -0.028093 4 6 0 -0.699630 -0.777081 1.433626 5 1 0 0.209935 1.176222 1.892185 6 1 0 -1.544365 1.168453 2.007489 7 1 0 0.209927 -1.176236 1.892177 8 1 0 -1.544373 -1.168452 2.007493 9 6 0 0.427761 0.777392 -0.825895 10 1 0 0.399071 1.184444 -1.841154 11 6 0 0.427758 -0.777386 -0.825907 12 1 0 0.399067 -1.184423 -1.841173 13 1 0 -0.822088 -2.388334 -0.050700 14 1 0 -0.822055 2.388332 -0.050695 15 6 0 -2.019023 -0.669664 -0.668010 16 1 0 -2.823949 -1.274633 -1.075098 17 6 0 -2.019010 0.669679 -0.668012 18 1 0 -2.823927 1.274662 -1.075098 19 8 0 1.685318 1.145097 -0.257753 20 8 0 1.685314 -1.145102 -0.257770 21 6 0 2.289191 -0.000008 0.308467 22 1 0 3.358666 -0.000004 0.064250 23 1 0 2.164950 -0.000013 1.404242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117115 1.1814382 1.0826506 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.322092149358 1.468458776185 2.709161252722 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.322092149358 1.468458776185 2.709161252722 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.322092149358 1.468458776185 2.709161252722 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.322092149358 1.468458776185 2.709161252722 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.507110630693 2.448093926628 -0.053084564110 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.507110630693 2.448093926628 -0.053084564110 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.507110630693 2.448093926628 -0.053084564110 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.507110630693 2.448093926628 -0.053084564110 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.507150019953 -2.448097796525 -0.053087462092 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.507150019953 -2.448097796525 -0.053087462092 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.507150019953 -2.448097796525 -0.053087462092 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.507150019953 -2.448097796525 -0.053087462092 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.322108861925 -1.468471142533 2.709160036305 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.322108861925 -1.468471142533 2.709160036305 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.322108861925 -1.468471142533 2.709160036305 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.322108861925 -1.468471142533 2.709160036305 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.396719427023 2.222737324580 3.575710967567 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.396719427023 2.222737324580 3.575710967567 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 0.396719427023 2.222737324580 3.575710967567 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 -2.918426236468 2.208055342919 3.793604934693 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 -2.918426236468 2.208055342919 3.793604934693 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 -2.918426236468 2.208055342919 3.793604934693 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 71 - 71 0.396703763722 -2.222764393364 3.575695791793 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 72 - 72 0.396703763722 -2.222764393364 3.575695791793 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 P 1 bf 73 - 75 0.396703763722 -2.222764393364 3.575695791793 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 -2.918442887125 -2.208053808832 3.793612831472 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 -2.918442887125 -2.208053808832 3.793612831472 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 -2.918442887125 -2.208053808832 3.793612831472 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 0.808351512988 1.469057483055 -1.560716162688 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 82 - 85 0.808351512988 1.469057483055 -1.560716162688 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 86 - 89 0.808351512988 1.469057483055 -1.560716162688 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 0.808351512988 1.469057483055 -1.560716162688 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 96 - 96 0.754135597313 2.238274424996 -3.479277727080 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 97 - 97 0.754135597313 2.238274424996 -3.479277727080 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 P 1 bf 98 - 100 0.754135597313 2.238274424996 -3.479277727080 0.1100000000D+01 0.1000000000D+01 Atom C11 Shell 36 S 6 bf 101 - 101 0.808345669635 -1.469047428078 -1.560738837289 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 37 SP 3 bf 102 - 105 0.808345669635 -1.469047428078 -1.560738837289 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 38 SP 1 bf 106 - 109 0.808345669635 -1.469047428078 -1.560738837289 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 39 D 1 bf 110 - 115 0.808345669635 -1.469047428078 -1.560738837289 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 0.754127352063 -2.238235051939 -3.479312890361 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 0.754127352063 -2.238235051939 -3.479312890361 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 0.754127352063 -2.238235051939 -3.479312890361 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -1.553521707332 -4.513297382086 -0.095809308729 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -1.553521707332 -4.513297382086 -0.095809308729 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -1.553521707332 -4.513297382086 -0.095809308729 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -1.553459597893 4.513293626062 -0.095800590866 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -1.553459597893 4.513293626062 -0.095800590866 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -1.553459597893 4.513293626062 -0.095800590866 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -3.815401243248 -1.265481220905 -1.262355595998 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 132 - 135 -3.815401243248 -1.265481220905 -1.262355595998 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 136 - 139 -3.815401243248 -1.265481220905 -1.262355595998 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -3.815401243248 -1.265481220905 -1.262355595998 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 146 - 146 -5.336489332436 -2.408707606489 -2.031640483045 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 147 - 147 -5.336489332436 -2.408707606489 -2.031640483045 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 55 P 1 bf 148 - 150 -5.336489332436 -2.408707606489 -2.031640483045 0.1100000000D+01 0.1000000000D+01 Atom C17 Shell 56 S 6 bf 151 - 151 -3.815376751521 1.265510712328 -1.262359356631 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 57 SP 3 bf 152 - 155 -3.815376751521 1.265510712328 -1.262359356631 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 58 SP 1 bf 156 - 159 -3.815376751521 1.265510712328 -1.262359356631 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 59 D 1 bf 160 - 165 -3.815376751521 1.265510712328 -1.262359356631 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 -5.336447886002 2.408761274890 -2.031641558110 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 -5.336447886002 2.408761274890 -2.031641558110 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 -5.336447886002 2.408761274890 -2.031641558110 0.1100000000D+01 0.1000000000D+01 Atom O19 Shell 63 S 6 bf 171 - 171 3.184789163508 2.163919202849 -0.487082142968 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 64 SP 3 bf 172 - 175 3.184789163508 2.163919202849 -0.487082142968 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 65 SP 1 bf 176 - 179 3.184789163508 2.163919202849 -0.487082142968 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 66 D 1 bf 180 - 185 3.184789163508 2.163919202849 -0.487082142968 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 67 S 6 bf 186 - 186 3.184782139519 -2.163929731066 -0.487115349529 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 68 SP 3 bf 187 - 190 3.184782139519 -2.163929731066 -0.487115349529 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 69 SP 1 bf 191 - 194 3.184782139519 -2.163929731066 -0.487115349529 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 70 D 1 bf 195 - 200 3.184782139519 -2.163929731066 -0.487115349529 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 71 S 6 bf 201 - 201 4.325944154715 -0.000014266499 0.582918995143 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 72 SP 3 bf 202 - 205 4.325944154715 -0.000014266499 0.582918995143 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 73 SP 1 bf 206 - 209 4.325944154715 -0.000014266499 0.582918995143 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 74 D 1 bf 210 - 215 4.325944154715 -0.000014266499 0.582918995143 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 6.346958647067 -0.000008402782 0.121415444319 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 6.346958647067 -0.000008402782 0.121415444319 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 6.346958647067 -0.000008402782 0.121415444319 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 4.091162351999 -0.000025384166 2.653632696144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 4.091162351999 -0.000025384166 2.653632696144 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 4.091162351999 -0.000025384166 2.653632696144 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9527561601 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.95D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\exo\TS_631G_freeze_exo_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.601679034 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.66D+01 3.94D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D+01 9.04D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-01 4.75D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.70D-04 2.30D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.79D-07 8.22D-05. 50 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.44D-10 2.65D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.29D-13 7.05D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.38D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 88.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15234 -19.15234 -10.27713 -10.23830 -10.23812 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18546 -10.18462 -10.18279 Alpha occ. eigenvalues -- -10.18261 -1.08232 -0.99202 -0.86301 -0.75245 Alpha occ. eigenvalues -- -0.74972 -0.74147 -0.64157 -0.61834 -0.59224 Alpha occ. eigenvalues -- -0.58763 -0.52744 -0.50926 -0.49721 -0.48504 Alpha occ. eigenvalues -- -0.44769 -0.43757 -0.43318 -0.40490 -0.40468 Alpha occ. eigenvalues -- -0.39466 -0.38551 -0.37623 -0.35210 -0.33603 Alpha occ. eigenvalues -- -0.32344 -0.30678 -0.29974 -0.26227 -0.26151 Alpha occ. eigenvalues -- -0.23802 Alpha virt. eigenvalues -- 0.01108 0.08125 0.10136 0.10916 0.12973 Alpha virt. eigenvalues -- 0.13587 0.14002 0.14503 0.15456 0.17166 Alpha virt. eigenvalues -- 0.17259 0.17583 0.20125 0.20549 0.20993 Alpha virt. eigenvalues -- 0.21936 0.22314 0.22754 0.23923 0.24600 Alpha virt. eigenvalues -- 0.25429 0.27879 0.31569 0.34378 0.39705 Alpha virt. eigenvalues -- 0.41988 0.48320 0.49669 0.51053 0.53442 Alpha virt. eigenvalues -- 0.54951 0.55034 0.56222 0.59397 0.59476 Alpha virt. eigenvalues -- 0.60466 0.61872 0.63370 0.63604 0.65985 Alpha virt. eigenvalues -- 0.66940 0.67601 0.70482 0.70617 0.76056 Alpha virt. eigenvalues -- 0.77798 0.79633 0.79667 0.81043 0.81874 Alpha virt. eigenvalues -- 0.82732 0.83066 0.83548 0.84274 0.84859 Alpha virt. eigenvalues -- 0.86526 0.88154 0.89961 0.90832 0.91637 Alpha virt. eigenvalues -- 0.92272 0.92610 0.94590 1.01299 1.02089 Alpha virt. eigenvalues -- 1.07882 1.08453 1.09635 1.13807 1.14078 Alpha virt. eigenvalues -- 1.17908 1.20663 1.23629 1.28398 1.29160 Alpha virt. eigenvalues -- 1.34674 1.37266 1.42636 1.42942 1.50349 Alpha virt. eigenvalues -- 1.51871 1.55119 1.56653 1.57245 1.62380 Alpha virt. eigenvalues -- 1.64449 1.67309 1.68766 1.70472 1.71752 Alpha virt. eigenvalues -- 1.73085 1.76986 1.78706 1.79607 1.84592 Alpha virt. eigenvalues -- 1.87166 1.88318 1.88684 1.93928 1.94044 Alpha virt. eigenvalues -- 1.95177 1.95921 1.96117 1.97952 1.98131 Alpha virt. eigenvalues -- 2.00574 2.00651 2.02367 2.03711 2.04416 Alpha virt. eigenvalues -- 2.08587 2.11753 2.12035 2.15573 2.15881 Alpha virt. eigenvalues -- 2.20576 2.24605 2.26410 2.27912 2.29875 Alpha virt. eigenvalues -- 2.31478 2.32698 2.35992 2.36064 2.37789 Alpha virt. eigenvalues -- 2.40040 2.40840 2.45017 2.45736 2.47639 Alpha virt. eigenvalues -- 2.49147 2.49755 2.52981 2.55169 2.56425 Alpha virt. eigenvalues -- 2.56576 2.58306 2.60743 2.60895 2.62740 Alpha virt. eigenvalues -- 2.64472 2.68530 2.70250 2.71885 2.76353 Alpha virt. eigenvalues -- 2.76405 2.77042 2.78404 2.82276 2.83775 Alpha virt. eigenvalues -- 2.83810 2.84619 2.86086 2.90893 2.93533 Alpha virt. eigenvalues -- 2.94188 2.97347 3.00007 3.02915 3.14023 Alpha virt. eigenvalues -- 3.18754 3.25637 3.26996 3.27844 3.35148 Alpha virt. eigenvalues -- 3.36481 3.41416 3.41724 3.43825 3.45499 Alpha virt. eigenvalues -- 3.45979 3.56258 3.67879 4.06196 4.30937 Alpha virt. eigenvalues -- 4.31566 4.39719 4.42138 4.58440 4.63798 Alpha virt. eigenvalues -- 4.69956 4.75814 4.85241 5.20880 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15234 -19.15234 -10.27713 -10.23830 -10.23812 1 1 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00018 2 2S 0.00000 -0.00007 -0.00012 -0.00019 -0.00048 3 2PX -0.00004 0.00001 -0.00009 -0.00010 -0.00015 4 2PY 0.00000 0.00003 0.00004 0.00004 -0.00006 5 2PZ 0.00002 -0.00002 -0.00001 0.00015 0.00026 6 3S 0.00013 0.00039 0.00107 -0.00007 0.00093 7 3PX 0.00016 0.00009 0.00035 0.00061 0.00183 8 3PY -0.00010 0.00003 0.00011 -0.00019 -0.00121 9 3PZ -0.00025 -0.00005 -0.00057 -0.00019 -0.00046 10 4XX -0.00005 0.00000 -0.00011 -0.00007 -0.00014 11 4YY -0.00002 -0.00001 -0.00007 -0.00011 -0.00016 12 4ZZ -0.00002 -0.00002 -0.00002 -0.00008 -0.00018 13 4XY -0.00001 0.00001 0.00005 0.00000 -0.00007 14 4XZ 0.00002 -0.00002 0.00004 -0.00004 -0.00005 15 4YZ 0.00000 0.00000 -0.00003 -0.00003 0.00006 16 2 C 1S -0.00001 0.00001 0.00006 0.00132 0.00129 17 2S -0.00002 0.00004 0.00021 -0.00023 -0.00055 18 2PX -0.00003 0.00005 0.00000 -0.00008 0.00024 19 2PY 0.00001 0.00000 -0.00003 0.00004 0.00004 20 2PZ -0.00001 0.00001 0.00003 -0.00002 -0.00026 21 3S -0.00044 0.00016 -0.00130 0.00335 0.00679 22 3PX 0.00020 -0.00032 -0.00036 0.00190 0.00268 23 3PY 0.00017 -0.00003 0.00084 -0.00074 -0.00232 24 3PZ -0.00006 -0.00028 -0.00070 -0.00038 -0.00012 25 4XX -0.00003 0.00000 0.00002 -0.00023 -0.00015 26 4YY -0.00003 0.00002 0.00004 -0.00016 -0.00026 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00026 28 4XY -0.00001 0.00002 0.00003 -0.00002 -0.00005 29 4XZ -0.00002 0.00000 -0.00004 0.00005 0.00005 30 4YZ 0.00001 0.00000 0.00002 -0.00002 0.00000 31 3 C 1S 0.00001 0.00001 0.00006 0.00133 -0.00128 32 2S 0.00002 0.00004 0.00021 -0.00023 0.00055 33 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00024 34 2PY 0.00001 0.00000 0.00003 -0.00004 0.00004 35 2PZ 0.00001 0.00001 0.00003 -0.00002 0.00026 36 3S 0.00046 0.00012 -0.00130 0.00340 -0.00677 37 3PX -0.00023 -0.00030 -0.00036 0.00192 -0.00267 38 3PY 0.00017 0.00001 -0.00084 0.00075 -0.00231 39 3PZ 0.00003 -0.00028 -0.00070 -0.00038 0.00012 40 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 41 4YY 0.00003 0.00002 0.00004 -0.00016 0.00025 42 4ZZ 0.00001 0.00001 0.00004 -0.00024 0.00026 43 4XY -0.00001 -0.00002 -0.00003 0.00002 -0.00005 44 4XZ 0.00002 0.00000 -0.00004 0.00005 -0.00005 45 4YZ 0.00001 0.00000 -0.00002 0.00002 0.00000 46 4 C 1S 0.00001 -0.00001 -0.00006 -0.00010 0.00018 47 2S 0.00000 -0.00007 -0.00012 -0.00020 0.00048 48 2PX 0.00005 0.00001 -0.00009 -0.00010 0.00015 49 2PY -0.00001 -0.00003 -0.00004 -0.00004 -0.00006 50 2PZ -0.00003 -0.00001 -0.00001 0.00015 -0.00026 51 3S -0.00010 0.00040 0.00107 -0.00007 -0.00094 52 3PX -0.00015 0.00010 0.00035 0.00062 -0.00182 53 3PY -0.00010 -0.00002 -0.00011 0.00020 -0.00121 54 3PZ 0.00025 -0.00008 -0.00057 -0.00019 0.00046 55 4XX 0.00005 -0.00001 -0.00011 -0.00007 0.00014 56 4YY 0.00002 -0.00002 -0.00007 -0.00011 0.00016 57 4ZZ 0.00002 -0.00002 -0.00002 -0.00008 0.00018 58 4XY -0.00001 -0.00001 -0.00005 0.00000 -0.00007 59 4XZ -0.00003 -0.00001 0.00004 -0.00004 0.00005 60 4YZ 0.00000 0.00000 0.00003 0.00003 0.00006 61 5 H 1S -0.00006 0.00002 -0.00010 -0.00002 -0.00021 62 2S 0.00011 -0.00018 -0.00016 -0.00043 -0.00050 63 3PX -0.00003 0.00001 -0.00001 -0.00003 -0.00006 64 3PY 0.00000 0.00001 0.00001 0.00003 0.00003 65 3PZ 0.00001 0.00001 0.00000 0.00007 0.00006 66 6 H 1S 0.00004 -0.00002 0.00002 0.00006 0.00013 67 2S 0.00015 -0.00001 0.00021 0.00055 0.00114 68 3PX 0.00002 0.00000 0.00003 0.00003 0.00004 69 3PY -0.00001 0.00000 -0.00003 -0.00001 0.00001 70 3PZ -0.00001 0.00000 -0.00001 -0.00005 -0.00007 71 7 H 1S 0.00006 0.00001 -0.00010 -0.00002 0.00021 72 2S -0.00013 -0.00017 -0.00016 -0.00043 0.00050 73 3PX 0.00003 0.00001 -0.00001 -0.00003 0.00006 74 3PY -0.00001 -0.00001 -0.00001 -0.00003 0.00003 75 3PZ 0.00000 0.00001 0.00000 0.00007 -0.00006 76 8 H 1S -0.00004 -0.00001 0.00002 0.00006 -0.00013 77 2S -0.00015 0.00001 0.00021 0.00056 -0.00113 78 3PX -0.00002 0.00000 0.00003 0.00003 -0.00004 79 3PY -0.00001 0.00000 0.00003 0.00001 0.00001 80 3PZ 0.00001 0.00000 -0.00001 -0.00005 0.00007 81 9 C 1S -0.00001 0.00000 -0.00016 0.69963 0.70520 82 2S -0.00009 0.00017 -0.00040 0.03497 0.03672 83 2PX -0.00024 0.00021 0.00000 0.00041 0.00030 84 2PY -0.00009 0.00010 0.00016 -0.00008 0.00007 85 2PZ -0.00008 0.00007 0.00000 0.00037 0.00046 86 3S 0.00157 -0.00129 0.00129 -0.01048 -0.02676 87 3PX 0.00132 -0.00070 0.00080 0.00038 0.00035 88 3PY 0.00020 -0.00038 -0.00053 -0.00059 0.00549 89 3PZ 0.00050 -0.00018 0.00095 -0.00168 -0.00510 90 4XX -0.00017 0.00013 0.00011 -0.00609 -0.00587 91 4YY -0.00010 0.00002 -0.00007 -0.00637 -0.00580 92 4ZZ -0.00007 0.00005 -0.00006 -0.00593 -0.00559 93 4XY -0.00005 0.00008 -0.00002 0.00006 -0.00001 94 4XZ -0.00006 0.00006 0.00013 0.00009 0.00006 95 4YZ -0.00001 0.00003 -0.00001 -0.00017 -0.00004 96 10 H 1S -0.00005 0.00007 0.00006 -0.00027 0.00007 97 2S 0.00004 0.00007 0.00027 0.00132 0.00074 98 3PX -0.00002 -0.00002 -0.00006 -0.00002 -0.00002 99 3PY -0.00001 0.00001 0.00001 0.00006 -0.00003 100 3PZ 0.00004 -0.00004 0.00002 -0.00017 -0.00021 101 11 C 1S 0.00001 0.00000 -0.00016 0.70483 -0.70000 102 2S 0.00010 0.00016 -0.00040 0.03524 -0.03646 103 2PX 0.00026 0.00019 0.00000 0.00042 -0.00030 104 2PY -0.00010 -0.00010 -0.00016 0.00008 0.00007 105 2PZ 0.00009 0.00006 0.00000 0.00038 -0.00046 106 3S -0.00168 -0.00114 0.00129 -0.01067 0.02668 107 3PX -0.00138 -0.00058 0.00080 0.00039 -0.00034 108 3PY 0.00024 0.00036 0.00053 0.00055 0.00549 109 3PZ -0.00051 -0.00013 0.00095 -0.00172 0.00509 110 4XX 0.00018 0.00011 0.00011 -0.00614 0.00582 111 4YY 0.00010 0.00002 -0.00007 -0.00641 0.00575 112 4ZZ 0.00007 0.00005 -0.00006 -0.00597 0.00554 113 4XY -0.00006 -0.00007 0.00002 -0.00006 -0.00001 114 4XZ 0.00007 0.00005 0.00013 0.00009 -0.00006 115 4YZ -0.00001 -0.00003 0.00001 0.00017 -0.00004 116 12 H 1S 0.00005 0.00006 0.00006 -0.00027 -0.00007 117 2S -0.00003 0.00007 0.00027 0.00132 -0.00073 118 3PX 0.00002 -0.00002 -0.00006 -0.00002 0.00002 119 3PY -0.00001 -0.00001 -0.00001 -0.00006 -0.00003 120 3PZ -0.00004 -0.00004 0.00002 -0.00017 0.00021 121 13 H 1S 0.00001 0.00001 -0.00001 -0.00012 0.00008 122 2S 0.00002 0.00001 -0.00028 0.00021 -0.00022 123 3PX 0.00003 0.00004 0.00002 -0.00002 0.00007 124 3PY -0.00001 0.00000 -0.00002 0.00004 -0.00003 125 3PZ 0.00000 0.00001 0.00003 -0.00004 0.00002 126 14 H 1S -0.00001 0.00001 -0.00001 -0.00012 -0.00008 127 2S -0.00002 0.00001 -0.00028 0.00020 0.00023 128 3PX -0.00003 0.00004 0.00002 -0.00002 -0.00007 129 3PY -0.00001 0.00001 0.00002 -0.00004 -0.00003 130 3PZ 0.00000 0.00001 0.00003 -0.00004 -0.00002 131 15 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00009 132 2S 0.00012 0.00008 -0.00009 -0.00023 0.00023 133 2PX 0.00003 0.00001 -0.00002 -0.00006 0.00009 134 2PY -0.00001 0.00001 -0.00005 -0.00001 -0.00005 135 2PZ 0.00001 -0.00001 0.00002 -0.00002 0.00011 136 3S -0.00104 -0.00045 0.00013 0.00064 -0.00003 137 3PX -0.00063 -0.00023 0.00035 0.00025 -0.00030 138 3PY -0.00025 0.00010 0.00033 -0.00014 0.00058 139 3PZ -0.00020 -0.00004 0.00014 0.00009 -0.00013 140 4XX 0.00001 0.00001 -0.00001 -0.00001 0.00000 141 4YY 0.00003 0.00002 -0.00003 -0.00006 0.00014 142 4ZZ 0.00005 0.00005 -0.00003 -0.00012 0.00013 143 4XY 0.00000 0.00002 0.00000 -0.00002 -0.00003 144 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00007 145 4YZ 0.00001 0.00001 0.00000 -0.00007 0.00004 146 16 H 1S -0.00002 0.00001 0.00004 0.00001 0.00000 147 2S -0.00018 -0.00003 0.00020 0.00001 0.00001 148 3PX 0.00001 0.00000 0.00000 0.00002 -0.00001 149 3PY -0.00001 -0.00002 0.00000 0.00002 -0.00003 150 3PZ -0.00001 0.00000 0.00001 0.00001 0.00000 151 17 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00009 152 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00023 153 2PX -0.00003 0.00001 -0.00002 -0.00006 -0.00009 154 2PY -0.00001 -0.00001 0.00005 0.00001 -0.00005 155 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 156 3S 0.00099 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0.00000 0.00025 223 3PX 0.00005 0.00019 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00002 -0.00009 0.00000 0.00000 0.00000 221 222 223 224 225 221 23 H 1S 0.22831 222 2S 0.13584 0.23476 223 3PX 0.00000 0.00000 0.00012 224 3PY 0.00000 0.00000 0.00000 0.00008 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 Gross orbital populations: 1 1 1 C 1S 1.99232 2 2S 0.68462 3 2PX 0.72295 4 2PY 0.68343 5 2PZ 0.68454 6 3S 0.58164 7 3PX 0.31806 8 3PY 0.25682 9 3PZ 0.26062 10 4XX -0.00922 11 4YY -0.00462 12 4ZZ -0.00670 13 4XY 0.00645 14 4XZ 0.00860 15 4YZ 0.00677 16 2 C 1S 1.99305 17 2S 0.68074 18 2PX 0.68993 19 2PY 0.71918 20 2PZ 0.68568 21 3S 0.60840 22 3PX 0.21840 23 3PY 0.27661 24 3PZ 0.23451 25 4XX -0.00501 26 4YY -0.00208 27 4ZZ -0.00447 28 4XY 0.00617 29 4XZ 0.01055 30 4YZ 0.00603 31 3 C 1S 1.99305 32 2S 0.68074 33 2PX 0.68992 34 2PY 0.71918 35 2PZ 0.68567 36 3S 0.60840 37 3PX 0.21841 38 3PY 0.27661 39 3PZ 0.23451 40 4XX -0.00501 41 4YY -0.00208 42 4ZZ -0.00447 43 4XY 0.00617 44 4XZ 0.01055 45 4YZ 0.00603 46 4 C 1S 1.99232 47 2S 0.68462 48 2PX 0.72295 49 2PY 0.68343 50 2PZ 0.68454 51 3S 0.58164 52 3PX 0.31806 53 3PY 0.25682 54 3PZ 0.26061 55 4XX -0.00922 56 4YY -0.00462 57 4ZZ -0.00670 58 4XY 0.00645 59 4XZ 0.00860 60 4YZ 0.00677 61 5 H 1S 0.53430 62 2S 0.34560 63 3PX 0.00598 64 3PY 0.00295 65 3PZ 0.00320 66 6 H 1S 0.53611 67 2S 0.35312 68 3PX 0.00542 69 3PY 0.00287 70 3PZ 0.00368 71 7 H 1S 0.53430 72 2S 0.34560 73 3PX 0.00598 74 3PY 0.00295 75 3PZ 0.00320 76 8 H 1S 0.53611 77 2S 0.35312 78 3PX 0.00542 79 3PY 0.00287 80 3PZ 0.00368 81 9 C 1S 1.99270 82 2S 0.69934 83 2PX 0.60441 84 2PY 0.70647 85 2PZ 0.70889 86 3S 0.47915 87 3PX 0.12506 88 3PY 0.22852 89 3PZ 0.24794 90 4XX 0.00551 91 4YY -0.00203 92 4ZZ -0.00329 93 4XY 0.01043 94 4XZ 0.01498 95 4YZ 0.00740 96 10 H 1S 0.54419 97 2S 0.34479 98 3PX 0.00151 99 3PY 0.00290 100 3PZ 0.00703 101 11 C 1S 1.99270 102 2S 0.69934 103 2PX 0.60441 104 2PY 0.70646 105 2PZ 0.70889 106 3S 0.47915 107 3PX 0.12506 108 3PY 0.22852 109 3PZ 0.24795 110 4XX 0.00551 111 4YY -0.00203 112 4ZZ -0.00329 113 4XY 0.01043 114 4XZ 0.01498 115 4YZ 0.00740 116 12 H 1S 0.54419 117 2S 0.34479 118 3PX 0.00151 119 3PY 0.00290 120 3PZ 0.00703 121 13 H 1S 0.53969 122 2S 0.36175 123 3PX 0.00224 124 3PY 0.00763 125 3PZ 0.00219 126 14 H 1S 0.53969 127 2S 0.36175 128 3PX 0.00224 129 3PY 0.00763 130 3PZ 0.00219 131 15 C 1S 1.99215 132 2S 0.70644 133 2PX 0.68593 134 2PY 0.76645 135 2PZ 0.60030 136 3S 0.52192 137 3PX 0.23870 138 3PY 0.18964 139 3PZ 0.37459 140 4XX -0.00634 141 4YY -0.00106 142 4ZZ -0.02027 143 4XY 0.01167 144 4XZ 0.00376 145 4YZ 0.00730 146 16 H 1S 0.53543 147 2S 0.36563 148 3PX 0.00562 149 3PY 0.00394 150 3PZ 0.00354 151 17 C 1S 1.99215 152 2S 0.70644 153 2PX 0.68593 154 2PY 0.76645 155 2PZ 0.60030 156 3S 0.52193 157 3PX 0.23870 158 3PY 0.18964 159 3PZ 0.37459 160 4XX -0.00634 161 4YY -0.00106 162 4ZZ -0.02027 163 4XY 0.01167 164 4XZ 0.00376 165 4YZ 0.00730 166 18 H 1S 0.53543 167 2S 0.36563 168 3PX 0.00562 169 3PY 0.00394 170 3PZ 0.00354 171 19 O 1S 1.99234 172 2S 0.89174 173 2PX 0.89218 174 2PY 0.95928 175 2PZ 1.06488 176 3S 1.02885 177 3PX 0.49243 178 3PY 0.56671 179 3PZ 0.62646 180 4XX 0.00462 181 4YY -0.00332 182 4ZZ -0.01035 183 4XY 0.00761 184 4XZ 0.00346 185 4YZ 0.00552 186 20 O 1S 1.99234 187 2S 0.89174 188 2PX 0.89218 189 2PY 0.95928 190 2PZ 1.06487 191 3S 1.02885 192 3PX 0.49243 193 3PY 0.56672 194 3PZ 0.62646 195 4XX 0.00462 196 4YY -0.00332 197 4ZZ -0.01035 198 4XY 0.00761 199 4XZ 0.00346 200 4YZ 0.00552 201 21 C 1S 1.99200 202 2S 0.71558 203 2PX 0.71954 204 2PY 0.54000 205 2PZ 0.71963 206 3S 0.41392 207 3PX 0.21873 208 3PY 0.09696 209 3PZ 0.22232 210 4XX 0.00136 211 4YY 0.00475 212 4ZZ 0.00072 213 4XY 0.01891 214 4XZ 0.00671 215 4YZ 0.02038 216 22 H 1S 0.54625 217 2S 0.34158 218 3PX 0.00756 219 3PY 0.00102 220 3PZ 0.00217 221 23 H 1S 0.54719 222 2S 0.36321 223 3PX 0.00194 224 3PY 0.00130 225 3PZ 0.00764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975670 0.345231 -0.041326 0.359865 0.371779 0.377261 2 C 0.345231 5.038037 0.008127 -0.041326 -0.033022 -0.030021 3 C -0.041326 0.008127 5.038039 0.345231 0.001438 0.001600 4 C 0.359865 -0.041326 0.345231 4.975668 -0.032798 -0.030645 5 H 0.371779 -0.033022 0.001438 -0.032798 0.623494 -0.036292 6 H 0.377261 -0.030021 0.001600 -0.030645 -0.036292 0.627774 7 H -0.032798 0.001437 -0.033023 0.371778 -0.011466 0.004406 8 H -0.030645 0.001600 -0.030021 0.377261 0.004406 -0.012157 9 C -0.026448 0.343432 -0.049499 -0.024429 -0.010698 0.004409 10 H 0.005975 -0.062455 0.003114 0.000158 0.000280 -0.000173 11 C -0.024430 -0.049500 0.343431 -0.026447 0.002650 0.000251 12 H 0.000158 0.003114 -0.062452 0.005975 -0.000040 0.000010 13 H 0.005253 -0.000136 0.380736 -0.039750 -0.000144 -0.000152 14 H -0.039750 0.380737 -0.000136 0.005253 -0.001535 -0.002839 15 C -0.032375 -0.054262 0.344737 -0.028470 0.000976 0.002062 16 H -0.000111 0.005384 -0.040699 0.003218 0.000020 -0.000003 17 C -0.028470 0.344738 -0.054262 -0.032376 0.004991 -0.005012 18 H 0.003218 -0.040698 0.005384 -0.000111 -0.000193 0.000557 19 O -0.002348 -0.044871 -0.000946 0.000926 0.009745 0.000156 20 O 0.000926 -0.000946 -0.044870 -0.002348 -0.000394 -0.000018 21 C 0.000734 0.000856 0.000856 0.000734 -0.000846 0.000002 22 H 0.000131 -0.000403 -0.000403 0.000131 0.000120 -0.000002 23 H -0.001234 0.002632 0.002632 -0.001234 -0.000430 0.000022 7 8 9 10 11 12 1 C -0.032798 -0.030645 -0.026448 0.005975 -0.024430 0.000158 2 C 0.001437 0.001600 0.343432 -0.062455 -0.049500 0.003114 3 C -0.033023 -0.030021 -0.049499 0.003114 0.343431 -0.062452 4 C 0.371778 0.377261 -0.024429 0.000158 -0.026447 0.005975 5 H -0.011466 0.004406 -0.010698 0.000280 0.002650 -0.000040 6 H 0.004406 -0.012157 0.004409 -0.000173 0.000251 0.000010 7 H 0.623495 -0.036292 0.002650 -0.000040 -0.010698 0.000280 8 H -0.036292 0.627773 0.000251 0.000010 0.004409 -0.000173 9 C 0.002650 0.000251 4.852182 0.385645 0.328118 -0.036597 10 H -0.000040 0.000010 0.385645 0.647000 -0.036597 -0.007008 11 C -0.010698 0.004409 0.328118 -0.036597 4.852185 0.385644 12 H 0.000280 -0.000173 -0.036597 -0.007008 0.385644 0.646998 13 H -0.001535 -0.002839 0.005668 -0.000175 -0.036857 -0.005631 14 H -0.000144 -0.000152 -0.036859 -0.005632 0.005668 -0.000175 15 C 0.004991 -0.005012 -0.017452 0.001693 -0.034658 0.001914 16 H -0.000193 0.000557 0.000041 0.000012 0.002040 0.000390 17 C 0.000976 0.002062 -0.034658 0.001914 -0.017452 0.001694 18 H 0.000020 -0.000003 0.002040 0.000390 0.000041 0.000012 19 O -0.000394 -0.000018 0.219773 -0.041454 -0.030781 0.002679 20 O 0.009745 0.000156 -0.030781 0.002679 0.219772 -0.041454 21 C -0.000846 0.000002 -0.055889 0.005461 -0.055889 0.005461 22 H 0.000120 -0.000002 0.002685 0.000230 0.002685 0.000230 23 H -0.000430 0.000022 0.001887 -0.000611 0.001887 -0.000611 13 14 15 16 17 18 1 C 0.005253 -0.039750 -0.032375 -0.000111 -0.028470 0.003218 2 C -0.000136 0.380737 -0.054262 0.005384 0.344738 -0.040698 3 C 0.380736 -0.000136 0.344737 -0.040699 -0.054262 0.005384 4 C -0.039750 0.005253 -0.028470 0.003218 -0.032376 -0.000111 5 H -0.000144 -0.001535 0.000976 0.000020 0.004991 -0.000193 6 H -0.000152 -0.002839 0.002062 -0.000003 -0.005012 0.000557 7 H -0.001535 -0.000144 0.004991 -0.000193 0.000976 0.000020 8 H -0.002839 -0.000152 -0.005012 0.000557 0.002062 -0.000003 9 C 0.005668 -0.036859 -0.017452 0.000041 -0.034658 0.002040 10 H -0.000175 -0.005632 0.001693 0.000012 0.001914 0.000390 11 C -0.036857 0.005668 -0.034658 0.002040 -0.017452 0.000041 12 H -0.005631 -0.000175 0.001914 0.000390 0.001694 0.000012 13 H 0.643197 -0.000001 -0.034958 -0.006559 0.007099 -0.000136 14 H -0.000001 0.643198 0.007099 -0.000136 -0.034958 -0.006559 15 C -0.034958 0.007099 4.934149 0.377221 0.646532 -0.046135 16 H -0.006559 -0.000136 0.377221 0.626298 -0.046135 -0.007132 17 C 0.007099 -0.034958 0.646532 -0.046135 4.934150 0.377221 18 H -0.000136 -0.006559 -0.046135 -0.007132 0.377221 0.626298 19 O -0.000078 0.000746 0.000864 0.000003 0.002463 -0.000053 20 O 0.000746 -0.000078 0.002463 -0.000053 0.000864 0.000003 21 C -0.000339 -0.000339 -0.000103 0.000000 -0.000103 0.000000 22 H -0.000002 -0.000002 0.000015 0.000000 0.000015 0.000000 23 H 0.000082 0.000082 -0.000114 0.000000 -0.000114 0.000000 19 20 21 22 23 1 C -0.002348 0.000926 0.000734 0.000131 -0.001234 2 C -0.044871 -0.000946 0.000856 -0.000403 0.002632 3 C -0.000946 -0.044870 0.000856 -0.000403 0.002632 4 C 0.000926 -0.002348 0.000734 0.000131 -0.001234 5 H 0.009745 -0.000394 -0.000846 0.000120 -0.000430 6 H 0.000156 -0.000018 0.000002 -0.000002 0.000022 7 H -0.000394 0.009745 -0.000846 0.000120 -0.000430 8 H -0.000018 0.000156 0.000002 -0.000002 0.000022 9 C 0.219773 -0.030781 -0.055889 0.002685 0.001887 10 H -0.041454 0.002679 0.005461 0.000230 -0.000611 11 C -0.030781 0.219772 -0.055889 0.002685 0.001887 12 H 0.002679 -0.041454 0.005461 0.000230 -0.000611 13 H -0.000078 0.000746 -0.000339 -0.000002 0.000082 14 H 0.000746 -0.000078 -0.000339 -0.000002 0.000082 15 C 0.000864 0.002463 -0.000103 0.000015 -0.000114 16 H 0.000003 -0.000053 0.000000 0.000000 0.000000 17 C 0.002463 0.000864 -0.000103 0.000015 -0.000114 18 H -0.000053 0.000003 0.000000 0.000000 0.000000 19 O 8.277260 -0.048714 0.263788 -0.033047 -0.053297 20 O -0.048714 8.277257 0.263789 -0.033047 -0.053297 21 C 0.263788 0.263789 4.518475 0.382809 0.362911 22 H -0.033047 -0.033047 0.382809 0.651272 -0.074943 23 H -0.053297 -0.053297 0.362911 -0.074943 0.735435 Mulliken charges: 1 1 C -0.186267 2 C -0.117685 3 C -0.117688 4 C -0.186266 5 H 0.107961 6 H 0.098805 7 H 0.107961 8 H 0.098805 9 C 0.174531 10 H 0.099584 11 C 0.174530 12 H 0.099584 13 H 0.086510 14 H 0.086510 15 C -0.071177 16 H 0.085836 17 C -0.071178 18 H 0.085836 19 O -0.522401 20 O -0.522401 21 C 0.308474 22 H 0.101410 23 H 0.078724 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020499 2 C -0.031175 3 C -0.031177 4 C 0.020500 9 C 0.274115 11 C 0.274115 15 C 0.014659 17 C 0.014658 19 O -0.522401 20 O -0.522401 21 C 0.488608 APT charges: 1 1 C 0.069629 2 C 0.043302 3 C 0.043302 4 C 0.069628 5 H -0.021575 6 H -0.038020 7 H -0.021575 8 H -0.038019 9 C 0.436619 10 H -0.063916 11 C 0.436620 12 H -0.063915 13 H -0.043827 14 H -0.043827 15 C -0.030742 16 H 0.008615 17 C -0.030741 18 H 0.008614 19 O -0.688606 20 O -0.688607 21 C 0.832791 22 H -0.073177 23 H -0.102575 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010034 2 C -0.000525 3 C -0.000525 4 C 0.010033 9 C 0.372703 11 C 0.372705 15 C -0.022127 17 C -0.022126 19 O -0.688606 20 O -0.688607 21 C 0.657040 Electronic spatial extent (au): = 1323.3723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3803 Y= 0.0000 Z= 0.1206 Tot= 1.3856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4900 YY= -66.7115 ZZ= -63.4717 XY= 0.0000 XZ= 2.2555 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4010 YY= -1.8204 ZZ= 1.4193 XY= 0.0000 XZ= 2.2555 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2808 YYY= 0.0001 ZZZ= -2.8191 XYY= -8.7309 XXY= -0.0001 XXZ= 1.6855 XZZ= 5.9366 YZZ= 0.0000 YYZ= -2.1605 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6591 YYYY= -446.5584 ZZZZ= -383.3048 XXXY= 0.0001 XXXZ= 18.4229 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -7.8395 ZZZY= 0.0002 XXYY= -234.4438 XXZZ= -209.8492 YYZZ= -135.9606 XXYZ= -0.0001 YYXZ= 4.0462 ZZXY= 0.0000 N-N= 6.769527561601D+02 E-N=-2.519151377786D+03 KE= 4.960456600312D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.152345 29.025952 2 O -19.152340 29.026037 3 O -10.277126 15.889260 4 O -10.238299 15.887215 5 O -10.238115 15.895760 6 O -10.192283 15.896166 7 O -10.192254 15.886153 8 O -10.185462 15.875292 9 O -10.184619 15.889662 10 O -10.182792 15.883489 11 O -10.182609 15.890035 12 O -1.082322 2.275241 13 O -0.992022 2.737562 14 O -0.863013 1.372985 15 O -0.752449 1.589555 16 O -0.749719 1.510118 17 O -0.741469 1.514690 18 O -0.641569 1.713321 19 O -0.618341 1.583443 20 O -0.592244 1.507447 21 O -0.587629 1.485320 22 O -0.527439 1.018608 23 O -0.509261 1.089887 24 O -0.497211 1.540131 25 O -0.485037 1.469709 26 O -0.447690 1.151291 27 O -0.437568 1.527627 28 O -0.433181 1.389439 29 O -0.404896 1.373132 30 O -0.404681 1.343133 31 O -0.394664 1.175252 32 O -0.385510 1.200025 33 O -0.376235 1.489817 34 O -0.352101 1.595649 35 O -0.336034 2.244174 36 O -0.323438 1.639793 37 O -0.306780 1.455386 38 O -0.299736 1.561512 39 O -0.262266 2.077571 40 O -0.261506 1.587642 41 O -0.238022 1.758350 42 V 0.011083 1.418624 43 V 0.081248 0.929358 44 V 0.101363 1.054483 45 V 0.109161 0.996136 46 V 0.129735 1.893326 47 V 0.135873 1.207210 48 V 0.140021 1.496788 49 V 0.145028 1.045003 50 V 0.154560 1.201078 51 V 0.171660 1.362219 52 V 0.172595 1.553856 53 V 0.175831 1.268905 54 V 0.201247 1.757873 55 V 0.205491 1.205350 56 V 0.209927 1.559252 57 V 0.219363 1.680308 58 V 0.223139 1.683177 59 V 0.227538 1.192113 60 V 0.239227 1.557491 61 V 0.245998 1.871615 62 V 0.254288 1.647892 63 V 0.278791 1.664338 64 V 0.315695 2.490445 65 V 0.343778 1.894086 66 V 0.397049 2.178288 67 V 0.419885 2.107274 68 V 0.483204 1.658057 69 V 0.496686 1.889040 70 V 0.510530 1.748898 71 V 0.534422 1.921928 72 V 0.549508 2.060452 73 V 0.550337 2.622225 74 V 0.562225 2.268393 75 V 0.593972 2.412951 76 V 0.594756 2.312903 77 V 0.604658 2.334120 78 V 0.618718 2.166577 79 V 0.633696 2.535838 80 V 0.636043 2.306981 81 V 0.659846 2.363314 82 V 0.669403 2.455549 83 V 0.676012 2.699494 84 V 0.704815 2.349954 85 V 0.706170 2.257471 86 V 0.760556 2.147740 87 V 0.777982 2.201096 88 V 0.796333 2.644331 89 V 0.796672 2.243785 90 V 0.810434 2.246581 91 V 0.818736 2.645417 92 V 0.827317 2.730107 93 V 0.830657 2.488565 94 V 0.835483 2.385399 95 V 0.842744 2.545888 96 V 0.848586 2.481354 97 V 0.865257 2.523160 98 V 0.881538 2.429955 99 V 0.899607 2.565020 100 V 0.908323 2.291919 101 V 0.916372 2.416503 102 V 0.922725 2.670397 103 V 0.926101 2.845461 104 V 0.945903 2.399337 105 V 1.012995 2.475605 106 V 1.020886 2.783135 107 V 1.078819 2.424898 108 V 1.084526 2.762862 109 V 1.096351 2.858426 110 V 1.138068 2.478161 111 V 1.140784 2.429001 112 V 1.179076 2.407471 113 V 1.206632 2.279114 114 V 1.236286 2.420993 115 V 1.283975 2.564708 116 V 1.291598 2.564130 117 V 1.346742 2.939460 118 V 1.372656 2.803351 119 V 1.426361 2.559692 120 V 1.429419 2.558705 121 V 1.503488 2.615029 122 V 1.518711 2.654129 123 V 1.551186 2.666833 124 V 1.566528 2.689081 125 V 1.572452 2.750059 126 V 1.623802 2.802992 127 V 1.644492 2.795894 128 V 1.673094 2.768649 129 V 1.687660 2.911711 130 V 1.704716 2.837015 131 V 1.717519 2.996086 132 V 1.730854 2.985559 133 V 1.769861 2.905488 134 V 1.787055 3.078954 135 V 1.796071 3.149371 136 V 1.845921 3.392787 137 V 1.871660 3.101871 138 V 1.883185 3.171418 139 V 1.886840 3.280153 140 V 1.939276 3.175279 141 V 1.940439 3.192307 142 V 1.951768 3.416287 143 V 1.959212 3.181010 144 V 1.961166 3.156370 145 V 1.979519 3.685503 146 V 1.981307 3.341326 147 V 2.005740 3.313564 148 V 2.006506 3.501536 149 V 2.023672 3.301390 150 V 2.037110 3.279456 151 V 2.044163 3.233743 152 V 2.085873 3.465033 153 V 2.117529 3.575588 154 V 2.120353 3.308939 155 V 2.155729 3.326300 156 V 2.158811 3.703225 157 V 2.205763 3.395694 158 V 2.246049 3.476911 159 V 2.264095 3.444928 160 V 2.279118 3.225625 161 V 2.298753 3.718084 162 V 2.314780 3.731354 163 V 2.326981 3.528622 164 V 2.359922 3.638698 165 V 2.360639 3.466338 166 V 2.377890 3.750213 167 V 2.400401 3.348919 168 V 2.408403 3.502009 169 V 2.450174 3.617034 170 V 2.457361 3.437799 171 V 2.476392 3.549424 172 V 2.491465 3.518225 173 V 2.497550 3.702745 174 V 2.529808 3.877927 175 V 2.551692 3.619976 176 V 2.564246 3.779404 177 V 2.565764 3.770518 178 V 2.583059 3.593345 179 V 2.607434 3.951826 180 V 2.608954 3.817798 181 V 2.627404 3.882606 182 V 2.644723 3.928706 183 V 2.685297 3.929651 184 V 2.702495 4.059915 185 V 2.718847 3.914161 186 V 2.763527 3.978897 187 V 2.764051 4.124303 188 V 2.770415 4.010860 189 V 2.784038 3.944525 190 V 2.822762 4.004540 191 V 2.837755 4.007639 192 V 2.838097 4.061001 193 V 2.846189 4.122723 194 V 2.860858 4.235428 195 V 2.908929 4.458442 196 V 2.935335 4.554274 197 V 2.941877 4.300800 198 V 2.973465 4.271233 199 V 3.000066 4.377826 200 V 3.029146 4.188848 201 V 3.140231 4.807060 202 V 3.187543 4.900323 203 V 3.256365 4.980784 204 V 3.269965 5.007767 205 V 3.278438 5.053938 206 V 3.351479 5.023004 207 V 3.364814 5.070722 208 V 3.414163 5.367937 209 V 3.417241 5.119145 210 V 3.438247 5.330043 211 V 3.454995 5.189838 212 V 3.459793 5.055554 213 V 3.562581 5.239006 214 V 3.678789 5.672787 215 V 4.061956 10.877598 216 V 4.309367 10.592554 217 V 4.315660 9.931740 218 V 4.397190 10.096098 219 V 4.421381 10.048147 220 V 4.584403 10.447011 221 V 4.637978 10.172899 222 V 4.699561 10.517933 223 V 4.758140 10.511954 224 V 4.852412 11.114062 225 V 5.208800 12.174209 Total kinetic energy from orbitals= 4.960456600312D+02 Exact polarizability: 97.032 0.000 88.188 6.500 0.000 79.788 Approx polarizability: 133.146 0.000 144.627 10.760 0.000 115.945 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 --- -9.1785 -0.0012 0.0001 0.0004 1.8951 5.2848 Low frequencies --- 109.2982 159.8061 235.8785 Diagonal vibrational polarizability: 12.1409850 3.4573023 9.8164188 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 -- 109.2970 159.8029 235.8779 Red. masses -- 5.2880 2.3055 4.1797 Frc consts -- 0.0372 0.0347 0.1370 IR Inten -- 0.0532 7.9455 4.5993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 2 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 0.07 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 5 1 -0.12 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 6 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 7 1 0.12 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 8 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 9 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 10 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 11 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 12 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 13 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 14 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 15 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 16 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 17 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 18 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 19 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 20 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 21 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 22 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 23 1 0.00 -0.43 0.00 -0.66 0.00 0.13 0.03 0.00 0.11 4 5 6 A A A Frequencies -- 248.6847 349.7111 366.8936 Red. masses -- 1.8068 2.4563 4.4981 Frc consts -- 0.0658 0.1770 0.3567 IR Inten -- 0.0806 1.2686 0.0517 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 -0.02 0.12 0.00 0.06 0.02 0.05 0.02 2 6 0.00 -0.01 -0.01 -0.03 0.00 0.07 -0.09 0.03 0.04 3 6 0.00 -0.01 0.01 -0.03 0.00 0.07 0.09 0.03 -0.04 4 6 -0.17 0.01 0.02 0.12 0.00 0.06 -0.02 0.05 -0.02 5 1 0.36 -0.17 -0.25 0.18 0.01 -0.08 0.10 0.02 -0.09 6 1 0.40 0.21 0.18 0.20 0.00 0.19 0.11 0.07 0.15 7 1 -0.36 -0.17 0.25 0.18 -0.01 -0.08 -0.10 0.02 0.09 8 1 -0.40 0.21 -0.18 0.20 0.00 0.19 -0.11 0.07 -0.15 9 6 -0.01 -0.01 -0.01 -0.07 0.01 0.03 0.05 0.18 0.05 10 1 0.02 -0.02 -0.02 -0.11 0.00 0.03 0.03 0.28 0.09 11 6 0.01 -0.01 0.01 -0.07 -0.01 0.03 -0.05 0.18 -0.05 12 1 -0.02 -0.02 0.02 -0.11 0.00 0.03 -0.03 0.28 -0.09 13 1 0.01 -0.01 0.02 -0.04 0.00 0.09 0.32 0.03 -0.02 14 1 -0.01 -0.01 -0.02 -0.04 0.00 0.09 -0.32 0.03 0.02 15 6 0.01 -0.03 -0.03 0.08 0.00 -0.13 0.03 -0.17 -0.01 16 1 0.03 -0.03 -0.04 0.26 0.00 -0.48 0.08 -0.23 -0.02 17 6 -0.01 -0.03 0.03 0.08 0.00 -0.13 -0.03 -0.17 0.01 18 1 -0.03 -0.03 0.04 0.26 0.00 -0.48 -0.08 -0.23 0.02 19 8 -0.04 0.02 0.05 -0.07 0.00 0.00 0.21 -0.03 -0.08 20 8 0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 -0.03 0.08 21 6 0.00 0.02 0.00 -0.07 0.00 -0.01 0.00 -0.12 0.00 22 1 0.00 0.06 0.00 -0.07 0.00 -0.02 0.00 -0.31 0.00 23 1 0.00 -0.03 0.00 -0.06 0.00 -0.01 0.00 -0.04 0.00 7 8 9 A A A Frequencies -- 396.9926 488.8840 583.6612 Red. masses -- 4.5368 4.1425 4.1079 Frc consts -- 0.4213 0.5833 0.8245 IR Inten -- 0.4172 1.9280 0.3559 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 0.03 0.09 0.03 2 6 0.10 -0.04 -0.10 0.17 0.02 0.00 0.19 -0.09 0.02 3 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.02 4 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 5 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 6 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 7 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 8 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 9 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 10 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 0.10 -0.04 0.00 11 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 12 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.00 13 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 14 1 0.02 -0.04 0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 15 6 -0.14 -0.02 0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 16 1 -0.26 0.01 0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 17 6 0.14 -0.02 -0.21 0.20 0.00 0.08 0.09 -0.13 0.18 18 1 0.26 0.01 -0.41 0.13 -0.04 0.16 0.13 0.04 0.35 19 8 0.08 0.09 0.04 -0.17 0.01 0.04 0.06 0.10 0.05 20 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 21 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 22 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 23 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 10 11 12 A A A Frequencies -- 620.4636 638.1889 717.2742 Red. masses -- 3.7048 5.9107 1.5310 Frc consts -- 0.8403 1.4184 0.4641 IR Inten -- 0.3809 3.9815 36.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 -0.14 -0.01 0.05 -0.22 0.00 0.01 -0.05 2 6 -0.02 0.03 -0.13 -0.03 0.29 -0.01 -0.02 0.03 0.02 3 6 0.02 0.03 0.13 -0.03 -0.29 -0.01 -0.02 -0.03 0.02 4 6 0.01 -0.11 0.14 -0.01 -0.05 -0.22 0.00 -0.01 -0.05 5 1 -0.07 -0.04 -0.08 0.04 -0.09 -0.21 -0.06 0.01 0.05 6 1 -0.07 -0.09 -0.24 0.07 -0.07 -0.03 -0.06 -0.06 -0.09 7 1 0.07 -0.04 0.08 0.04 0.09 -0.21 -0.06 -0.01 0.05 8 1 0.07 -0.09 0.24 0.07 0.07 -0.03 -0.06 0.06 -0.09 9 6 0.05 0.05 -0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 10 1 0.20 -0.07 -0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 11 6 -0.05 0.05 0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 12 1 -0.20 -0.07 0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 13 1 0.02 0.03 -0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 14 1 -0.02 0.03 0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 15 6 0.16 0.06 -0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 16 1 0.31 -0.02 -0.33 -0.03 0.19 0.13 0.30 0.02 -0.59 17 6 -0.16 0.06 0.14 0.14 0.01 0.07 -0.04 0.00 0.12 18 1 -0.31 -0.02 0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.59 19 8 0.04 0.02 0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 20 8 -0.04 0.02 -0.02 0.02 0.00 -0.03 0.01 0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 22 1 0.00 -0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 23 1 0.00 -0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 13 14 15 A A A Frequencies -- 742.8889 792.4252 795.4865 Red. masses -- 9.8292 5.0919 3.8401 Frc consts -- 3.1961 1.8838 1.4317 IR Inten -- 0.2128 5.0424 0.0521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.06 -0.02 0.02 -0.03 0.08 0.15 2 6 -0.04 0.04 0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 3 6 -0.04 -0.04 0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 4 6 0.00 -0.01 0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.15 5 1 0.01 0.02 0.01 -0.06 -0.07 0.31 0.07 -0.03 0.04 6 1 0.02 0.00 0.07 -0.09 -0.06 -0.19 0.08 0.14 0.28 7 1 0.01 -0.02 0.01 0.06 -0.07 -0.31 0.07 0.03 0.05 8 1 0.02 0.00 0.07 0.09 -0.06 0.19 0.08 -0.14 0.28 9 6 0.12 0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 10 1 0.03 0.05 -0.05 0.01 0.15 -0.18 0.17 0.25 -0.13 11 6 0.12 -0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 12 1 0.03 -0.05 -0.05 -0.01 0.15 0.18 0.17 -0.25 -0.13 13 1 -0.16 -0.04 0.07 0.22 0.11 -0.06 -0.19 -0.20 -0.04 14 1 -0.16 0.04 0.07 -0.22 0.11 0.06 -0.19 0.20 -0.04 15 6 -0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 16 1 -0.02 0.01 -0.04 -0.15 -0.03 -0.05 -0.16 0.15 0.11 17 6 -0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 18 1 -0.02 -0.01 -0.04 0.15 -0.03 0.05 -0.16 -0.15 0.11 19 8 0.05 0.48 0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.02 20 8 0.05 -0.48 0.04 0.18 -0.15 0.05 0.02 0.06 0.02 21 6 -0.18 0.00 -0.16 0.00 -0.04 0.00 0.04 0.00 0.04 22 1 -0.16 0.00 0.02 0.00 0.27 0.00 0.04 0.00 0.00 23 1 -0.45 0.00 -0.23 0.00 0.03 0.00 0.12 0.00 0.05 16 17 18 A A A Frequencies -- 828.2158 833.2390 867.2693 Red. masses -- 1.5159 2.6230 2.2093 Frc consts -- 0.6127 1.0730 0.9791 IR Inten -- 7.9873 4.6420 6.8980 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 2 6 0.01 0.05 -0.02 0.00 0.11 -0.03 0.04 0.03 -0.10 3 6 0.01 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.03 -0.10 4 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 5 1 -0.19 0.34 0.34 0.02 -0.16 0.32 0.10 -0.02 -0.03 6 1 -0.23 -0.29 -0.22 -0.01 -0.16 0.24 0.09 0.31 0.14 7 1 -0.19 -0.34 0.34 -0.02 -0.16 -0.32 0.10 0.02 -0.03 8 1 -0.23 0.29 -0.22 0.01 -0.16 -0.24 0.09 -0.31 0.14 9 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 10 1 0.01 -0.07 0.00 0.15 -0.24 -0.16 0.01 -0.29 -0.02 11 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 12 1 0.01 0.07 0.00 -0.15 -0.24 0.16 0.01 0.29 -0.02 13 1 -0.01 -0.05 -0.07 -0.03 0.11 0.14 0.19 -0.02 -0.38 14 1 -0.01 0.05 -0.07 0.03 0.11 -0.14 0.19 0.02 -0.38 15 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 16 1 -0.08 -0.01 -0.01 0.14 -0.20 0.13 0.07 0.01 -0.20 17 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 18 1 -0.08 0.01 -0.01 -0.14 -0.20 -0.13 0.07 -0.01 -0.20 19 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 20 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 22 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 23 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 19 20 21 A A A Frequencies -- 949.7554 960.0763 965.9599 Red. masses -- 2.3603 2.4324 1.3998 Frc consts -- 1.2544 1.3210 0.7695 IR Inten -- 15.4613 0.2122 1.2906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.03 -0.01 -0.08 -0.01 0.04 0.01 -0.01 2 6 -0.09 -0.04 0.02 0.13 0.11 0.05 0.02 -0.02 0.02 3 6 0.09 -0.04 -0.02 0.13 -0.11 0.05 -0.02 -0.02 -0.02 4 6 0.06 0.01 -0.03 -0.01 0.08 -0.01 -0.04 0.01 0.01 5 1 0.03 0.06 -0.20 0.06 -0.36 0.11 -0.03 0.02 0.12 6 1 0.04 -0.01 0.19 0.08 0.07 0.04 -0.05 0.02 -0.16 7 1 -0.03 0.06 0.20 0.06 0.36 0.11 0.03 0.02 -0.12 8 1 -0.04 -0.01 -0.19 0.08 -0.07 0.04 0.05 0.02 0.16 9 6 -0.01 0.00 -0.12 0.02 0.01 0.01 -0.03 0.01 0.00 10 1 -0.07 -0.19 -0.20 0.02 -0.02 -0.01 -0.06 0.03 0.01 11 6 0.01 0.00 0.12 0.02 -0.01 0.01 0.03 0.01 0.00 12 1 0.07 -0.19 0.20 0.02 0.02 -0.01 0.06 0.03 -0.01 13 1 0.26 -0.05 -0.02 0.41 -0.12 0.24 -0.09 -0.01 -0.06 14 1 -0.26 -0.05 0.02 0.41 0.12 0.24 0.09 -0.01 0.06 15 6 -0.08 0.02 -0.06 -0.14 -0.04 -0.06 0.09 0.00 -0.07 16 1 -0.32 0.23 0.10 -0.14 -0.05 -0.10 -0.20 -0.07 0.61 17 6 0.08 0.02 0.06 -0.14 0.04 -0.06 -0.09 0.00 0.07 18 1 0.32 0.23 -0.10 -0.14 0.05 -0.10 0.20 -0.07 -0.61 19 8 -0.01 0.07 0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 20 8 0.01 0.07 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 21 6 0.00 -0.16 0.00 -0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 0.00 -0.27 0.00 -0.04 0.00 -0.02 0.00 -0.05 0.00 23 1 0.00 -0.07 0.00 -0.02 0.00 -0.02 0.00 -0.03 0.00 22 23 24 A A A Frequencies -- 985.1579 997.8326 1022.9209 Red. masses -- 2.5826 4.8990 4.5323 Frc consts -- 1.4768 2.8739 2.7942 IR Inten -- 36.0119 15.9950 10.7492 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.02 0.00 0.01 0.00 -0.01 -0.07 -0.12 2 6 0.04 -0.08 0.04 -0.03 -0.01 -0.01 0.04 0.25 -0.01 3 6 -0.04 -0.08 -0.04 -0.03 0.01 -0.01 -0.04 0.25 0.01 4 6 -0.06 0.03 -0.02 0.00 -0.01 0.00 0.01 -0.07 0.12 5 1 -0.03 0.06 0.19 -0.01 0.06 -0.01 -0.02 -0.14 -0.04 6 1 -0.08 0.06 -0.20 0.00 -0.06 0.04 0.02 -0.10 -0.07 7 1 0.03 0.06 -0.19 -0.01 -0.06 -0.01 0.02 -0.14 0.04 8 1 0.08 0.06 0.20 0.00 0.06 0.04 -0.02 -0.10 0.07 9 6 -0.08 0.04 -0.04 0.25 0.09 0.12 -0.13 -0.08 0.11 10 1 -0.26 0.00 -0.06 0.34 0.06 0.10 -0.30 -0.20 0.07 11 6 0.08 0.04 0.04 0.25 -0.09 0.12 0.13 -0.08 -0.11 12 1 0.26 0.00 0.06 0.34 -0.06 0.10 0.30 -0.20 -0.07 13 1 -0.19 -0.07 -0.11 -0.29 0.01 0.03 -0.11 0.25 0.14 14 1 0.19 -0.07 0.11 -0.29 -0.01 0.03 0.11 0.25 -0.14 15 6 0.04 0.02 0.12 -0.02 0.01 0.02 -0.09 -0.09 -0.05 16 1 0.31 -0.10 -0.25 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 17 6 -0.04 0.02 -0.12 -0.02 -0.01 0.02 0.09 -0.09 0.05 18 1 -0.31 -0.10 0.25 0.04 0.04 -0.02 0.07 -0.13 0.05 19 8 -0.03 0.08 -0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 20 8 0.03 0.08 0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 21 6 0.00 -0.20 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 22 1 0.00 -0.29 0.00 -0.26 0.00 -0.25 0.00 -0.30 0.00 23 1 0.00 -0.12 0.00 -0.21 0.00 -0.20 0.00 -0.12 0.00 25 26 27 A A A Frequencies -- 1025.6109 1048.5787 1062.8415 Red. masses -- 2.4553 2.1304 3.0469 Frc consts -- 1.5217 1.3801 2.0279 IR Inten -- 8.1834 0.9950 10.2722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.18 -0.06 0.02 -0.02 0.07 -0.12 0.00 0.01 2 6 0.08 -0.05 0.07 -0.01 -0.05 -0.16 0.10 0.00 -0.02 3 6 0.08 0.05 0.07 0.01 -0.05 0.16 -0.10 0.00 0.02 4 6 -0.01 -0.18 -0.06 -0.02 -0.02 -0.07 0.12 0.00 -0.01 5 1 0.03 0.15 -0.10 0.02 -0.11 0.14 0.07 -0.08 -0.29 6 1 0.01 0.36 -0.15 -0.01 -0.12 0.09 0.12 0.06 0.32 7 1 0.03 -0.16 -0.10 -0.02 -0.11 -0.14 -0.07 -0.08 0.29 8 1 0.01 -0.36 -0.15 0.01 -0.12 -0.09 -0.12 0.06 -0.32 9 6 -0.05 0.10 0.01 -0.06 0.05 0.07 0.16 0.05 0.06 10 1 -0.12 0.41 0.13 -0.09 0.17 0.12 -0.02 0.06 0.06 11 6 -0.05 -0.10 0.01 0.06 0.05 -0.07 -0.16 0.05 -0.06 12 1 -0.12 -0.41 0.13 0.09 0.17 -0.12 0.02 0.06 -0.06 13 1 0.05 0.04 0.00 0.02 -0.06 0.54 -0.36 0.00 0.01 14 1 0.05 -0.04 0.00 -0.02 -0.06 -0.54 0.36 0.00 -0.01 15 6 -0.04 -0.01 -0.03 0.00 0.04 -0.03 0.04 -0.02 -0.02 16 1 0.05 -0.19 0.06 -0.11 0.19 -0.04 0.09 -0.17 0.11 17 6 -0.04 0.01 -0.03 0.00 0.04 0.03 -0.04 -0.02 0.02 18 1 0.05 0.19 0.06 0.11 0.19 0.04 -0.09 -0.17 -0.11 19 8 0.02 -0.02 0.01 0.00 0.01 -0.02 -0.11 0.04 -0.06 20 8 0.02 0.02 0.01 0.00 0.01 0.02 0.11 0.04 0.06 21 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 22 1 -0.02 0.00 -0.04 0.00 0.01 0.00 0.00 0.07 0.00 23 1 0.04 0.00 0.01 0.00 -0.07 0.00 0.00 0.11 0.00 28 29 30 A A A Frequencies -- 1088.6143 1113.2462 1133.6008 Red. masses -- 2.7691 2.8964 2.0175 Frc consts -- 1.9335 2.1149 1.5275 IR Inten -- 23.9989 12.9591 117.7609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 0.01 2 6 -0.06 0.03 0.16 -0.09 0.01 0.00 -0.02 -0.01 -0.01 3 6 -0.06 -0.03 0.16 0.09 0.01 0.00 -0.02 0.01 -0.01 4 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 0.01 5 1 -0.04 0.34 -0.22 -0.06 0.09 0.26 -0.01 0.06 -0.06 6 1 -0.02 -0.10 0.08 -0.10 -0.12 -0.26 -0.02 -0.15 0.07 7 1 -0.04 -0.34 -0.22 0.06 0.09 -0.26 -0.01 -0.06 -0.06 8 1 -0.02 0.10 0.08 0.10 -0.12 0.26 -0.02 0.15 0.07 9 6 0.11 -0.13 -0.06 0.16 -0.04 0.13 -0.07 -0.04 -0.02 10 1 0.00 -0.18 -0.08 0.13 -0.23 0.05 -0.03 0.28 0.12 11 6 0.11 0.13 -0.06 -0.16 -0.04 -0.13 -0.07 0.04 -0.02 12 1 0.00 0.18 -0.08 -0.13 -0.23 -0.05 -0.03 -0.28 0.12 13 1 0.26 -0.04 0.25 0.40 0.00 -0.04 0.29 0.01 -0.16 14 1 0.26 0.04 0.25 -0.40 0.00 0.04 0.29 -0.01 -0.16 15 6 0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 0.01 0.01 16 1 -0.18 0.17 0.05 -0.03 0.08 -0.01 -0.13 0.26 -0.08 17 6 0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 -0.01 0.01 18 1 -0.18 -0.17 0.05 0.03 0.08 0.01 -0.13 -0.26 -0.08 19 8 -0.04 0.01 0.00 -0.07 0.04 -0.05 0.08 -0.03 0.08 20 8 -0.04 -0.01 0.00 0.07 0.04 0.05 0.08 0.03 0.08 21 6 0.02 0.00 -0.01 0.00 -0.10 0.00 -0.06 0.00 -0.18 22 1 0.03 0.00 0.07 0.00 0.05 0.00 0.05 0.00 0.24 23 1 -0.10 0.00 -0.03 0.00 0.12 0.00 -0.39 0.00 -0.20 31 32 33 A A A Frequencies -- 1149.7947 1163.0162 1186.1806 Red. masses -- 1.3193 1.0845 2.0975 Frc consts -- 1.0276 0.8642 1.7388 IR Inten -- 28.9907 8.1337 119.5372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.02 0.03 0.01 -0.02 -0.02 -0.02 0.01 0.02 3 6 -0.01 -0.02 0.03 0.01 0.02 -0.02 -0.02 -0.01 0.02 4 6 0.00 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 5 1 0.01 -0.11 0.08 0.01 0.02 0.01 0.00 0.04 -0.04 6 1 0.00 0.07 -0.05 -0.01 0.33 -0.25 -0.01 0.04 -0.04 7 1 0.01 0.11 0.08 0.01 -0.02 0.01 0.00 -0.04 -0.04 8 1 0.00 -0.07 -0.05 -0.01 -0.33 -0.25 -0.01 -0.04 -0.04 9 6 -0.02 -0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 -0.04 10 1 0.04 -0.23 -0.11 0.06 -0.21 -0.09 0.07 -0.18 -0.09 11 6 -0.02 0.04 -0.03 -0.02 -0.01 0.01 -0.05 0.05 -0.04 12 1 0.04 0.23 -0.11 0.06 0.21 -0.09 0.07 0.18 -0.09 13 1 -0.25 -0.02 0.03 -0.13 0.02 0.31 0.01 -0.01 0.09 14 1 -0.25 0.02 0.03 -0.13 -0.02 0.31 0.01 0.01 0.09 15 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 16 1 0.21 -0.40 0.14 -0.17 0.32 -0.09 0.06 -0.11 0.05 17 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 18 1 0.21 0.40 0.14 -0.17 -0.32 -0.09 0.06 0.11 0.05 19 8 0.02 -0.02 0.05 0.01 -0.01 0.01 0.11 0.00 0.02 20 8 0.02 0.02 0.05 0.01 0.01 0.01 0.11 0.00 0.02 21 6 0.02 0.00 -0.10 0.01 0.00 -0.03 -0.21 0.00 0.03 22 1 0.12 0.00 0.29 0.04 0.00 0.08 -0.36 0.00 -0.61 23 1 -0.31 0.00 -0.13 -0.08 0.00 -0.04 0.48 0.00 0.12 34 35 36 A A A Frequencies -- 1201.7001 1212.6831 1260.3866 Red. masses -- 1.2947 1.0619 1.1809 Frc consts -- 1.1016 0.9201 1.1053 IR Inten -- 3.4793 0.0224 0.2158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.00 2 6 0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 0.01 3 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.01 4 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.00 5 1 -0.02 0.40 -0.34 0.00 -0.01 -0.01 -0.04 0.40 -0.14 6 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 -0.04 -0.40 0.10 7 1 -0.02 -0.40 -0.34 0.00 -0.01 0.01 0.04 0.40 0.14 8 1 -0.01 0.02 0.05 0.01 0.01 0.01 0.04 -0.40 -0.10 9 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 10 1 0.06 -0.05 -0.02 0.01 -0.07 -0.03 0.05 0.14 0.03 11 6 -0.02 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 12 1 0.06 0.05 -0.02 -0.01 -0.07 0.03 -0.05 0.14 -0.03 13 1 0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 14 1 0.20 0.03 0.31 0.00 0.00 0.04 0.34 0.01 -0.06 15 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 16 1 0.14 -0.22 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 17 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 18 1 0.14 0.22 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 19 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 21 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 0.04 0.00 0.05 0.00 0.70 0.00 0.00 0.04 0.00 23 1 -0.06 0.00 -0.02 0.00 -0.70 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 1281.7814 1296.2908 1317.6881 Red. masses -- 1.4952 1.6530 1.2657 Frc consts -- 1.4474 1.6365 1.2948 IR Inten -- 3.3883 0.5885 0.2895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 -0.01 0.01 0.01 2 6 0.11 -0.02 0.02 0.02 0.00 -0.11 -0.08 0.01 -0.01 3 6 0.11 0.02 0.02 -0.02 0.00 0.11 0.08 0.01 0.01 4 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 0.01 0.01 -0.01 5 1 0.00 0.10 -0.15 0.02 0.27 -0.17 0.01 -0.22 0.15 6 1 0.03 -0.30 0.31 -0.03 0.10 -0.05 0.00 0.21 -0.11 7 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 -0.01 -0.22 -0.15 8 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 0.21 0.11 9 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 -0.01 -0.03 -0.02 10 1 -0.20 -0.29 -0.16 0.11 -0.24 -0.05 0.34 0.26 0.09 11 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 0.01 -0.03 0.02 12 1 -0.20 0.29 -0.16 -0.11 -0.24 0.05 -0.34 0.26 -0.09 13 1 -0.27 0.03 -0.08 -0.04 0.02 -0.52 -0.33 0.02 -0.14 14 1 -0.27 -0.03 -0.08 0.04 0.02 0.52 0.33 0.02 0.14 15 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 16 1 -0.08 0.15 -0.07 -0.04 0.04 -0.02 -0.11 0.13 -0.05 17 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 0.02 -0.03 0.00 18 1 -0.08 -0.15 -0.07 0.04 0.04 0.02 0.11 0.13 0.05 19 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 20 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 40 41 42 A A A Frequencies -- 1329.3854 1338.0440 1364.1575 Red. masses -- 1.3075 1.3151 1.6687 Frc consts -- 1.3614 1.3872 1.8296 IR Inten -- 0.7115 0.0049 0.3379 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 0.07 -0.05 0.01 0.06 -0.02 2 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 -0.08 -0.06 -0.01 3 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 -0.08 0.06 -0.01 4 6 0.00 -0.02 -0.03 0.00 0.07 0.05 0.01 -0.06 -0.02 5 1 0.01 0.15 -0.13 0.00 -0.18 0.17 0.01 -0.20 0.21 6 1 -0.02 0.05 -0.05 0.03 -0.36 0.29 0.00 -0.11 0.09 7 1 -0.01 0.15 0.13 0.00 -0.18 -0.17 0.01 0.20 0.21 8 1 0.02 0.05 0.05 -0.03 -0.36 -0.29 0.00 0.11 0.09 9 6 -0.01 -0.07 -0.03 -0.01 -0.03 0.00 -0.01 0.12 0.00 10 1 0.12 0.43 0.17 -0.07 0.14 0.06 0.01 -0.33 -0.19 11 6 0.01 -0.07 0.03 0.01 -0.03 0.00 -0.01 -0.12 0.00 12 1 -0.12 0.43 -0.17 0.07 0.14 -0.06 0.01 0.33 -0.19 13 1 0.34 0.00 -0.04 0.13 0.00 -0.36 0.47 0.04 0.03 14 1 -0.34 0.00 0.04 -0.13 0.00 0.36 0.47 -0.04 0.03 15 6 -0.02 0.03 -0.01 0.03 -0.02 0.01 0.02 -0.01 0.01 16 1 0.13 -0.22 0.07 -0.06 0.14 -0.04 0.03 -0.02 0.03 17 6 0.02 0.03 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 18 1 -0.13 -0.22 -0.07 0.06 0.14 0.04 0.03 0.02 0.03 19 8 -0.02 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.01 20 8 0.02 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.12 0.00 0.00 -0.05 0.00 0.02 0.00 0.04 23 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1369.8855 1386.2952 1386.8700 Red. masses -- 1.2568 1.4663 1.3186 Frc consts -- 1.3896 1.6603 1.4943 IR Inten -- 7.8160 0.1562 1.1718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.02 0.01 0.00 0.02 0.00 0.06 -0.01 2 6 0.03 -0.02 -0.02 -0.07 0.00 -0.06 -0.01 0.00 -0.09 3 6 0.03 0.02 -0.02 0.07 0.00 0.06 -0.01 0.00 -0.08 4 6 -0.01 -0.06 -0.02 -0.01 0.00 -0.02 0.00 -0.06 -0.01 5 1 0.01 -0.11 0.08 0.01 -0.08 0.09 -0.01 -0.14 0.19 6 1 0.02 -0.19 0.20 -0.02 0.10 -0.08 0.03 -0.10 0.15 7 1 0.01 0.11 0.08 -0.01 -0.08 -0.09 -0.01 0.14 0.19 8 1 0.02 0.19 0.20 0.02 0.10 0.08 0.03 0.11 0.15 9 6 -0.06 -0.03 0.01 0.06 -0.02 -0.02 0.03 -0.05 0.00 10 1 0.57 0.10 0.06 -0.53 0.14 0.05 -0.43 0.14 0.09 11 6 -0.06 0.03 0.01 -0.06 -0.02 0.02 0.03 0.05 0.00 12 1 0.57 -0.10 0.06 0.54 0.15 -0.05 -0.42 -0.14 0.09 13 1 -0.07 0.03 0.22 -0.12 0.01 -0.18 -0.08 -0.01 0.42 14 1 -0.07 -0.03 0.22 0.12 0.01 0.18 -0.08 0.01 0.43 15 6 0.00 0.01 0.00 -0.06 0.02 -0.03 0.01 -0.01 0.01 16 1 -0.01 0.03 0.00 0.08 -0.22 0.04 0.02 -0.02 0.00 17 6 0.00 -0.01 0.00 0.06 0.02 0.03 0.01 0.01 0.01 18 1 -0.01 -0.03 0.00 -0.08 -0.22 -0.04 0.02 0.02 0.00 19 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 0.01 0.00 0.01 20 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.02 0.00 0.02 0.00 0.21 0.00 -0.02 0.00 -0.04 23 1 0.00 0.00 0.00 0.00 0.17 0.00 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1402.2547 1448.5351 1506.0287 Red. masses -- 1.5345 1.2768 1.0743 Frc consts -- 1.7778 1.5785 1.4356 IR Inten -- 0.7673 8.1587 1.1147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 2 6 0.02 0.05 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 3 6 -0.02 0.05 -0.01 0.02 0.00 0.01 0.00 0.00 0.01 4 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 5 1 -0.01 0.16 -0.11 0.00 0.01 0.00 -0.29 0.27 0.32 6 1 0.00 0.15 -0.10 0.00 0.01 -0.01 0.32 0.24 0.28 7 1 0.01 0.16 0.11 0.00 0.01 0.00 0.29 0.27 -0.32 8 1 0.00 0.15 0.10 0.00 0.01 0.01 -0.32 0.24 -0.28 9 6 0.05 -0.03 -0.03 0.05 0.02 0.01 0.00 0.00 0.00 10 1 -0.31 0.18 0.07 -0.18 -0.08 -0.02 0.01 0.00 0.00 11 6 -0.05 -0.03 0.03 -0.05 0.02 -0.01 0.00 0.00 0.00 12 1 0.31 0.18 -0.07 0.18 -0.08 0.02 -0.01 0.00 0.00 13 1 0.06 0.05 0.03 -0.05 0.00 0.01 0.00 -0.01 -0.01 14 1 -0.06 0.05 -0.03 0.05 0.00 -0.01 0.00 -0.01 0.01 15 6 0.09 -0.06 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 16 1 -0.21 0.46 -0.11 0.01 -0.02 0.00 0.01 -0.02 0.00 17 6 -0.09 -0.06 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.21 0.46 0.11 -0.01 -0.02 0.00 -0.01 -0.02 0.00 19 8 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.71 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1524.1520 1574.6561 1685.6204 Red. masses -- 1.0984 1.0936 5.7896 Frc consts -- 1.5033 1.5976 9.6922 IR Inten -- 6.5145 4.1755 1.1099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 4 6 0.00 0.04 -0.05 0.00 -0.01 0.01 0.00 0.01 0.01 5 1 -0.29 0.26 0.31 0.05 -0.05 -0.04 0.03 -0.01 -0.06 6 1 0.32 0.24 0.27 -0.05 -0.04 -0.05 -0.04 0.00 -0.05 7 1 -0.29 -0.26 0.31 0.05 0.05 -0.04 0.03 0.01 -0.06 8 1 0.32 -0.24 0.27 -0.05 0.04 -0.05 -0.04 0.00 -0.05 9 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 0.03 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.03 0.00 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 12 1 0.03 0.00 -0.01 0.01 0.00 -0.01 -0.04 -0.03 0.00 13 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 0.13 14 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 0.13 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.07 0.00 0.05 0.00 0.00 0.00 22 1 -0.02 0.00 -0.11 -0.13 0.00 -0.67 0.00 0.00 0.00 23 1 -0.11 0.00 -0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2970.6632 3056.0340 3063.1386 Red. masses -- 1.0691 1.0966 1.0615 Frc consts -- 5.5585 6.0340 5.8679 IR Inten -- 102.8107 87.9009 18.2618 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 -0.03 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 5 1 0.01 0.00 0.00 0.00 0.00 0.00 0.40 0.16 0.19 6 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.39 0.17 0.25 7 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.40 0.16 -0.19 8 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.39 0.17 -0.25 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.00 0.01 -0.01 0.00 0.03 -0.08 0.00 0.05 -0.12 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 1 0.00 -0.01 -0.01 0.00 -0.03 -0.08 0.00 0.05 0.12 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.08 0.00 -0.04 0.00 0.00 0.00 22 1 -0.20 0.00 0.07 -0.94 0.00 0.23 0.00 0.00 0.00 23 1 0.14 0.00 -0.96 -0.01 0.00 0.18 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3066.8947 3072.6335 3080.5662 Red. masses -- 1.0866 1.0623 1.0873 Frc consts -- 6.0218 5.9091 6.0793 IR Inten -- 1.7632 32.9344 74.2725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 -0.01 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 5 1 0.08 0.03 0.04 0.40 0.16 0.19 0.06 0.02 0.03 6 1 -0.08 0.04 0.05 -0.38 0.17 0.25 -0.07 0.03 0.05 7 1 -0.08 0.03 -0.04 0.40 -0.16 0.19 0.06 -0.02 0.03 8 1 0.08 0.04 -0.05 -0.38 -0.17 0.25 -0.07 -0.03 0.05 9 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 10 1 0.01 -0.25 0.63 0.00 0.02 -0.05 0.01 -0.25 0.61 11 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 12 1 -0.01 -0.25 -0.63 0.00 -0.02 -0.05 0.01 0.25 0.61 13 1 0.00 0.09 0.00 0.00 0.19 0.00 0.00 -0.21 -0.01 14 1 0.00 0.09 0.00 0.00 -0.19 0.00 0.00 0.21 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.03 0.00 -0.01 -0.11 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.6740 3097.3868 3099.6262 Red. masses -- 1.0862 1.0877 1.1067 Frc consts -- 6.1252 6.1480 6.2646 IR Inten -- 74.8745 1.7436 0.1288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.01 0.01 -0.07 0.00 0.00 2 6 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.07 0.00 0.00 5 1 0.07 0.03 0.03 -0.10 -0.04 -0.05 0.43 0.18 0.22 6 1 -0.04 0.02 0.03 0.09 -0.04 -0.06 0.37 -0.17 -0.26 7 1 -0.07 0.03 -0.03 -0.10 0.04 -0.05 -0.43 0.18 -0.22 8 1 0.04 0.02 -0.03 0.09 0.04 -0.06 -0.37 -0.17 0.26 9 6 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 10 1 0.00 0.04 -0.10 0.00 -0.09 0.21 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 12 1 0.00 0.04 0.10 0.00 0.09 0.21 0.00 0.00 0.00 13 1 0.02 0.69 0.01 0.02 0.64 0.01 0.00 -0.02 0.00 14 1 -0.02 0.69 -0.01 0.02 -0.64 0.01 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.03 0.02 -0.03 0.03 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 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 -0.03 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3118.2553 3181.1818 3203.7031 Red. masses -- 1.1058 1.0857 1.1022 Frc consts -- 6.3352 6.4734 6.6651 IR Inten -- 39.6930 6.8657 29.0874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 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 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.38 0.17 -0.26 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 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 14 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 15 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 16 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.39 0.26 17 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 18 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.39 0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.117331527.579831666.96548 X 0.99994 0.00000 0.01129 Y 0.00000 1.00000 0.00000 Z -0.01129 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09655 0.05670 0.05196 Rotational constants (GHZ): 2.01171 1.18144 1.08265 Zero-point vibrational energy 524075.7 (Joules/Mol) 125.25710 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.25 229.92 339.38 357.80 503.16 (Kelvin) 527.88 571.18 703.39 839.76 892.71 918.21 1032.00 1068.85 1140.12 1144.53 1191.62 1198.84 1247.81 1366.48 1381.33 1389.80 1417.42 1435.66 1471.75 1475.62 1508.67 1529.19 1566.27 1601.71 1631.00 1654.30 1673.32 1706.65 1728.98 1744.78 1813.41 1844.20 1865.07 1895.86 1912.69 1925.14 1962.72 1970.96 1994.57 1995.39 2017.53 2084.12 2166.84 2192.91 2265.58 2425.23 4274.12 4396.95 4407.17 4412.57 4420.83 4432.24 4451.10 4456.44 4459.67 4486.47 4577.01 4609.41 Zero-point correction= 0.199610 (Hartree/Particle) Thermal correction to Energy= 0.207674 Thermal correction to Enthalpy= 0.208618 Thermal correction to Gibbs Free Energy= 0.166880 Sum of electronic and zero-point Energies= -500.402069 Sum of electronic and thermal Energies= -500.394005 Sum of electronic and thermal Enthalpies= -500.393061 Sum of electronic and thermal Free Energies= -500.434799 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.318 33.897 87.845 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.214 Vibrational 128.540 27.936 17.663 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.552 Vibration 3 0.655 1.786 1.834 Vibration 4 0.662 1.765 1.740 Vibration 5 0.727 1.576 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.763 1.477 0.974 Vibration 8 0.845 1.275 0.687 Vibration 9 0.941 1.067 0.479 Vibration 10 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.174006D-76 -76.759436 -176.745133 Total V=0 0.113382D+16 15.054545 34.664370 Vib (Bot) 0.436263D-90 -90.360252 -208.062169 Vib (Bot) 1 0.187418D+01 0.272812 0.628172 Vib (Bot) 2 0.126517D+01 0.102149 0.235206 Vib (Bot) 3 0.832831D+00 -0.079443 -0.182924 Vib (Bot) 4 0.785304D+00 -0.104962 -0.241684 Vib (Bot) 5 0.527676D+00 -0.277633 -0.639273 Vib (Bot) 6 0.497267D+00 -0.303410 -0.698628 Vib (Bot) 7 0.449953D+00 -0.346833 -0.798613 Vib (Bot) 8 0.339482D+00 -0.469183 -1.080334 Vib (Bot) 9 0.260122D+00 -0.584823 -1.346605 Vib (Bot) 10 0.235581D+00 -0.627860 -1.445702 Vib (V=0) 0.284269D+02 1.453729 3.347335 Vib (V=0) 1 0.243973D+01 0.387342 0.891888 Vib (V=0) 2 0.186039D+01 0.269603 0.620785 Vib (V=0) 3 0.147139D+01 0.167729 0.386211 Vib (V=0) 4 0.143097D+01 0.155630 0.358352 Vib (V=0) 5 0.122694D+01 0.088823 0.204523 Vib (V=0) 6 0.120518D+01 0.081051 0.186626 Vib (V=0) 7 0.117265D+01 0.069168 0.159266 Vib (V=0) 8 0.110436D+01 0.043110 0.099264 Vib (V=0) 9 0.106362D+01 0.026785 0.061675 Vib (V=0) 10 0.105272D+01 0.022312 0.051376 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541049D+06 5.733236 13.201264 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010227 0.000021587 -0.000018256 2 6 0.000013282 0.000039693 0.000034093 3 6 0.000007163 -0.000042739 0.000029859 4 6 0.000008996 -0.000021924 -0.000019080 5 1 -0.000010789 -0.000014043 -0.000020695 6 1 0.000005754 0.000008998 0.000011821 7 1 -0.000010557 0.000014298 -0.000020613 8 1 0.000005800 -0.000008966 0.000011856 9 6 0.000014234 -0.000007283 -0.000022479 10 1 -0.000006055 0.000007003 0.000007056 11 6 0.000018700 0.000010160 -0.000017498 12 1 -0.000005180 -0.000006506 0.000007890 13 1 -0.000007868 0.000000539 -0.000008786 14 1 -0.000007067 -0.000000905 -0.000008186 15 6 -0.000027645 -0.000039015 -0.000029458 16 1 0.000008526 -0.000000429 0.000023482 17 6 -0.000026308 0.000038685 -0.000029081 18 1 0.000008404 0.000000388 0.000023423 19 8 0.000000239 -0.000025311 -0.000021104 20 8 0.000000242 0.000025269 -0.000020762 21 6 -0.000009491 -0.000000257 0.000060667 22 1 0.000017118 0.000000418 -0.000014528 23 1 -0.000007724 0.000000341 0.000040379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060667 RMS 0.000019819 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049876 RMS 0.000008331 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 --- 0.00134 0.00152 0.00279 0.00853 0.01035 Eigenvalues --- 0.01345 0.01669 0.01733 0.02306 0.02373 Eigenvalues --- 0.02488 0.03041 0.03296 0.03487 0.03751 Eigenvalues --- 0.03815 0.04116 0.04254 0.04502 0.04747 Eigenvalues --- 0.05031 0.05074 0.05610 0.05626 0.06095 Eigenvalues --- 0.06160 0.06263 0.07249 0.08170 0.08196 Eigenvalues --- 0.08939 0.09520 0.10244 0.10717 0.11495 Eigenvalues --- 0.13309 0.14032 0.17191 0.18164 0.18590 Eigenvalues --- 0.19434 0.19977 0.21139 0.21629 0.23625 Eigenvalues --- 0.23664 0.27382 0.28191 0.28887 0.29388 Eigenvalues --- 0.29688 0.31121 0.33112 0.33531 0.33661 Eigenvalues --- 0.33819 0.33897 0.33945 0.34147 0.35120 Eigenvalues --- 0.35895 0.35990 0.52537 Angle between quadratic step and forces= 64.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034714 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93665 -0.00002 0.00000 -0.00007 -0.00007 2.93658 R2 2.93693 -0.00003 0.00000 -0.00009 -0.00009 2.93684 R3 2.06740 0.00001 0.00000 0.00001 0.00001 2.06741 R4 2.06671 0.00001 0.00000 0.00002 0.00002 2.06673 R5 2.93135 -0.00001 0.00000 -0.00002 -0.00002 2.93134 R6 2.06616 0.00000 0.00000 0.00001 0.00001 2.06617 R7 2.86163 -0.00002 0.00000 -0.00008 -0.00008 2.86155 R8 2.93665 -0.00002 0.00000 -0.00007 -0.00007 2.93658 R9 2.93139 -0.00001 0.00000 -0.00006 -0.00006 2.93134 R10 2.06616 0.00000 0.00000 0.00001 0.00001 2.06617 R11 2.86163 -0.00002 0.00000 -0.00008 -0.00008 2.86155 R12 2.06740 0.00001 0.00000 0.00001 0.00001 2.06741 R13 2.06671 0.00001 0.00000 0.00002 0.00002 2.06673 R14 4.40906 0.00000 0.00000 -0.00194 -0.00194 4.40712 R15 4.40906 -0.00001 0.00000 -0.00194 -0.00194 4.40712 R16 2.06773 -0.00001 0.00000 -0.00004 -0.00004 2.06769 R17 2.93810 -0.00001 0.00000 -0.00004 -0.00004 2.93807 R18 2.69870 0.00001 0.00000 0.00006 0.00006 2.69876 R19 2.06773 -0.00001 0.00000 -0.00004 -0.00004 2.06769 R20 2.69870 0.00001 0.00000 0.00006 0.00006 2.69876 R21 2.05243 0.00000 0.00000 -0.00001 -0.00001 2.05242 R22 2.53099 -0.00005 0.00000 -0.00008 -0.00008 2.53091 R23 2.05243 0.00000 0.00000 -0.00001 -0.00001 2.05242 R24 2.67016 0.00003 0.00000 0.00010 0.00010 2.67026 R25 2.67016 0.00003 0.00000 0.00010 0.00010 2.67026 R26 2.07304 -0.00001 0.00000 -0.00005 -0.00005 2.07299 R27 2.08398 0.00001 0.00000 0.00009 0.00009 2.08407 A1 1.91090 0.00000 0.00000 -0.00003 -0.00003 1.91088 A2 1.90173 0.00000 0.00000 -0.00029 -0.00029 1.90144 A3 1.90235 0.00001 0.00000 0.00019 0.00019 1.90254 A4 1.94427 0.00000 0.00000 0.00015 0.00015 1.94441 A5 1.93677 0.00000 0.00000 -0.00007 -0.00007 1.93670 A6 1.86676 0.00000 0.00000 0.00005 0.00005 1.86682 A7 1.89926 0.00001 0.00000 -0.00015 -0.00015 1.89911 A8 1.93295 0.00000 0.00000 0.00005 0.00005 1.93300 A9 1.88646 0.00000 0.00000 0.00006 0.00006 1.88652 A10 1.91869 -0.00001 0.00000 -0.00013 -0.00013 1.91856 A11 1.85645 0.00000 0.00000 0.00017 0.00017 1.85663 A12 1.96734 0.00000 0.00000 0.00000 0.00000 1.96734 A13 1.89925 0.00001 0.00000 -0.00015 -0.00015 1.89911 A14 1.93296 0.00000 0.00000 0.00004 0.00004 1.93300 A15 1.88646 0.00000 0.00000 0.00006 0.00006 1.88652 A16 1.91870 -0.00001 0.00000 -0.00014 -0.00014 1.91856 A17 1.85645 0.00000 0.00000 0.00018 0.00018 1.85663 A18 1.96734 0.00000 0.00000 0.00000 0.00000 1.96734 A19 1.91090 0.00000 0.00000 -0.00002 -0.00002 1.91088 A20 1.94426 0.00000 0.00000 0.00015 0.00015 1.94441 A21 1.93677 -0.00001 0.00000 -0.00007 -0.00007 1.93670 A22 1.90173 0.00000 0.00000 -0.00029 -0.00029 1.90144 A23 1.90235 0.00001 0.00000 0.00019 0.00019 1.90254 A24 1.86677 0.00000 0.00000 0.00005 0.00005 1.86682 A25 2.00981 0.00000 0.00000 0.00018 0.00018 2.00999 A26 2.00982 0.00000 0.00000 0.00018 0.00018 2.00999 A27 1.90949 0.00001 0.00000 0.00014 0.00014 1.90962 A28 1.91133 -0.00001 0.00000 -0.00004 -0.00004 1.91129 A29 1.98774 0.00000 0.00000 -0.00011 -0.00011 1.98762 A30 1.95196 0.00000 0.00000 0.00003 0.00003 1.95199 A31 1.87176 0.00000 0.00000 -0.00002 -0.00002 1.87174 A32 1.83121 0.00001 0.00000 0.00000 0.00000 1.83122 A33 1.91133 -0.00001 0.00000 -0.00004 -0.00004 1.91129 A34 1.90949 0.00001 0.00000 0.00013 0.00013 1.90962 A35 1.98774 0.00000 0.00000 -0.00011 -0.00011 1.98762 A36 1.95196 0.00000 0.00000 0.00003 0.00003 1.95199 A37 1.83121 0.00001 0.00000 0.00001 0.00001 1.83122 A38 1.87176 0.00000 0.00000 -0.00002 -0.00002 1.87174 A39 2.12468 0.00000 0.00000 -0.00003 -0.00003 2.12465 A40 1.99683 0.00000 0.00000 -0.00002 -0.00002 1.99680 A41 2.16159 0.00000 0.00000 0.00004 0.00004 2.16162 A42 1.99683 0.00000 0.00000 -0.00003 -0.00003 1.99680 A43 2.12468 0.00000 0.00000 -0.00002 -0.00002 2.12466 A44 2.16158 0.00000 0.00000 0.00004 0.00004 2.16162 A45 1.90403 0.00000 0.00000 -0.00002 -0.00002 1.90400 A46 1.90403 0.00000 0.00000 -0.00002 -0.00002 1.90400 A47 1.88970 -0.00001 0.00000 -0.00009 -0.00009 1.88961 A48 1.90438 -0.00001 0.00000 -0.00014 -0.00014 1.90425 A49 1.92840 0.00001 0.00000 0.00015 0.00015 1.92855 A50 1.90439 -0.00001 0.00000 -0.00014 -0.00014 1.90425 A51 1.92840 0.00001 0.00000 0.00015 0.00015 1.92855 A52 1.90820 0.00001 0.00000 0.00007 0.00007 1.90827 A53 1.05675 0.00000 0.00000 0.00064 0.00064 1.05740 A54 1.87779 -0.00001 0.00000 -0.00021 -0.00021 1.87759 A55 1.87780 -0.00001 0.00000 -0.00021 -0.00021 1.87759 D1 -1.05310 0.00000 0.00000 -0.00015 -0.00015 -1.05325 D2 3.11913 0.00000 0.00000 0.00008 0.00008 3.11921 D3 0.95609 0.00000 0.00000 0.00001 0.00001 0.95610 D4 1.07724 0.00000 0.00000 -0.00017 -0.00017 1.07707 D5 -1.03372 0.00000 0.00000 0.00006 0.00006 -1.03366 D6 3.08643 0.00000 0.00000 -0.00002 -0.00002 3.08641 D7 3.10859 0.00000 0.00000 -0.00017 -0.00017 3.10842 D8 0.99763 0.00000 0.00000 0.00007 0.00007 0.99769 D9 -1.16541 0.00000 0.00000 -0.00001 -0.00001 -1.16542 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10464 0.00000 0.00000 -0.00028 -0.00028 2.10436 D12 -2.10064 0.00000 0.00000 -0.00017 -0.00017 -2.10081 D13 -2.10465 0.00000 0.00000 0.00030 0.00030 -2.10436 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 2.07790 0.00000 0.00000 0.00013 0.00013 2.07802 D16 2.10063 0.00000 0.00000 0.00018 0.00018 2.10081 D17 -2.07791 0.00000 0.00000 -0.00011 -0.00011 -2.07802 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 -1.43740 -0.00001 0.00000 -0.00080 -0.00080 -1.43820 D20 0.67263 -0.00001 0.00000 -0.00094 -0.00094 0.67169 D21 2.79181 -0.00001 0.00000 -0.00090 -0.00090 2.79091 D22 -3.08472 0.00000 0.00000 0.00023 0.00023 -3.08448 D23 1.05336 0.00000 0.00000 0.00014 0.00014 1.05350 D24 -0.99060 0.00000 0.00000 0.00024 0.00024 -0.99036 D25 -0.96502 0.00000 0.00000 0.00011 0.00011 -0.96491 D26 -3.11013 0.00000 0.00000 0.00002 0.00002 -3.11011 D27 1.12909 0.00000 0.00000 0.00011 0.00011 1.12921 D28 1.16993 0.00000 0.00000 0.00015 0.00015 1.17008 D29 -0.97518 0.00000 0.00000 0.00005 0.00005 -0.97513 D30 -3.01914 0.00000 0.00000 0.00015 0.00015 -3.01899 D31 -1.00796 0.00000 0.00000 -0.00001 -0.00001 -1.00797 D32 2.11963 -0.00001 0.00000 -0.00101 -0.00101 2.11862 D33 1.02916 0.00001 0.00000 -0.00007 -0.00007 1.02909 D34 -2.12644 -0.00001 0.00000 -0.00106 -0.00106 -2.12750 D35 3.13303 0.00000 0.00000 -0.00011 -0.00011 3.13292 D36 -0.02257 -0.00001 0.00000 -0.00111 -0.00111 -0.02368 D37 1.05309 0.00001 0.00000 0.00016 0.00016 1.05325 D38 -1.07724 0.00000 0.00000 0.00017 0.00017 -1.07707 D39 -3.10860 0.00000 0.00000 0.00017 0.00017 -3.10842 D40 -3.11913 0.00000 0.00000 -0.00008 -0.00008 -3.11921 D41 1.03373 0.00000 0.00000 -0.00006 -0.00006 1.03366 D42 -0.99763 0.00000 0.00000 -0.00007 -0.00007 -0.99769 D43 -0.95609 0.00000 0.00000 -0.00001 -0.00001 -0.95610 D44 -3.08642 0.00000 0.00000 0.00001 0.00001 -3.08641 D45 1.16542 0.00000 0.00000 0.00000 0.00000 1.16542 D46 -1.05335 0.00000 0.00000 -0.00015 -0.00015 -1.05350 D47 3.08472 0.00000 0.00000 -0.00024 -0.00024 3.08448 D48 0.99060 0.00000 0.00000 -0.00024 -0.00024 0.99036 D49 3.11014 0.00000 0.00000 -0.00002 -0.00002 3.11011 D50 0.96503 0.00000 0.00000 -0.00012 -0.00012 0.96491 D51 -1.12909 0.00000 0.00000 -0.00011 -0.00011 -1.12921 D52 0.97518 0.00000 0.00000 -0.00006 -0.00006 0.97513 D53 -1.16992 0.00000 0.00000 -0.00015 -0.00015 -1.17008 D54 3.01914 0.00000 0.00000 -0.00015 -0.00015 3.01899 D55 -2.11963 0.00001 0.00000 0.00101 0.00101 -2.11862 D56 1.00796 0.00000 0.00000 0.00000 0.00000 1.00797 D57 2.12645 0.00000 0.00000 0.00106 0.00106 2.12750 D58 -1.02914 -0.00001 0.00000 0.00005 0.00005 -1.02909 D59 0.02257 0.00001 0.00000 0.00111 0.00111 0.02368 D60 -3.13302 0.00000 0.00000 0.00010 0.00010 -3.13292 D61 -0.67262 0.00001 0.00000 0.00092 0.00092 -0.67169 D62 1.43741 0.00001 0.00000 0.00079 0.00079 1.43820 D63 -2.79180 0.00001 0.00000 0.00089 0.00089 -2.79091 D64 -0.73649 0.00001 0.00000 0.00094 0.00094 -0.73555 D65 1.02044 0.00000 0.00000 0.00094 0.00094 1.02138 D66 0.73649 -0.00001 0.00000 -0.00094 -0.00094 0.73555 D67 -1.02044 0.00000 0.00000 -0.00094 -0.00094 -1.02138 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11970 0.00000 0.00000 0.00016 0.00016 2.11986 D70 -2.14010 0.00001 0.00000 0.00016 0.00016 -2.13995 D71 -2.11971 0.00000 0.00000 -0.00016 -0.00016 -2.11986 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02338 0.00000 0.00000 -0.00001 -0.00001 2.02338 D74 2.14010 -0.00001 0.00000 -0.00015 -0.00015 2.13995 D75 -2.02338 0.00000 0.00000 0.00000 0.00000 -2.02338 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.88823 -0.00001 0.00000 -0.00032 -0.00032 1.88791 D78 -2.27970 0.00000 0.00000 -0.00023 -0.00023 -2.27993 D79 -0.20161 -0.00001 0.00000 -0.00021 -0.00021 -0.20182 D80 -1.88822 0.00001 0.00000 0.00031 0.00031 -1.88791 D81 0.20161 0.00001 0.00000 0.00021 0.00021 0.20182 D82 2.27970 0.00000 0.00000 0.00023 0.00023 2.27993 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 -3.12725 0.00001 0.00000 0.00103 0.00103 -3.12623 D85 3.12725 -0.00001 0.00000 -0.00103 -0.00103 3.12623 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.33660 0.00001 0.00000 0.00033 0.00033 0.33693 D88 2.40733 -0.00001 0.00000 0.00002 0.00002 2.40735 D89 -1.77741 0.00000 0.00000 0.00012 0.00012 -1.77729 D90 -0.33660 -0.00001 0.00000 -0.00033 -0.00033 -0.33693 D91 -2.40733 0.00001 0.00000 -0.00003 -0.00003 -2.40735 D92 1.77741 0.00000 0.00000 -0.00011 -0.00011 1.77729 D93 0.48817 0.00000 0.00000 -0.00026 -0.00026 0.48791 D94 1.60269 0.00000 0.00000 0.00034 0.00034 1.60303 D95 -1.60269 0.00000 0.00000 -0.00034 -0.00034 -1.60303 D96 -0.48818 0.00000 0.00000 0.00027 0.00027 -0.48791 D97 2.58433 0.00000 0.00000 -0.00029 -0.00029 2.58404 D98 -2.58434 0.00000 0.00000 0.00031 0.00031 -2.58404 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001537 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-1.261360D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.554 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5542 -DE/DX = 0.0 ! ! R3 R(1,5) 1.094 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5512 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0934 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5143 -DE/DX = 0.0 ! ! R8 R(3,4) 1.554 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5512 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0934 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5143 -DE/DX = 0.0 ! ! R12 R(4,7) 1.094 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0937 -DE/DX = 0.0 ! ! R14 R(5,23) 2.3332 -DE/DX = 0.0 ! ! R15 R(7,23) 2.3332 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0942 -DE/DX = 0.0 ! ! R17 R(9,11) 1.5548 -DE/DX = 0.0 ! ! R18 R(9,19) 1.4281 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0942 -DE/DX = 0.0 ! ! R20 R(11,20) 1.4281 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0861 -DE/DX = 0.0 ! ! R22 R(15,17) 1.3393 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0861 -DE/DX = 0.0 ! ! R24 R(19,21) 1.413 -DE/DX = 0.0 ! ! R25 R(20,21) 1.413 -DE/DX = 0.0 ! ! R26 R(21,22) 1.097 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.4867 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.9612 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.9967 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.3982 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9686 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.9577 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.8195 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.7502 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.0862 -DE/DX = 0.0 ! ! A10 A(9,2,14) 109.9329 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.367 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.7202 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.8191 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.7502 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.0863 -DE/DX = 0.0 ! ! A16 A(11,3,13) 109.9333 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.3666 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.7203 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.4866 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.3981 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9688 -DE/DX = 0.0 ! ! A22 A(3,4,7) 108.9612 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.9968 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.9579 -DE/DX = 0.0 ! ! A25 A(1,5,23) 115.1537 -DE/DX = 0.0 ! ! A26 A(4,7,23) 115.154 -DE/DX = 0.0 ! ! A27 A(2,9,10) 109.4055 -DE/DX = 0.0 ! ! A28 A(2,9,11) 109.5112 -DE/DX = 0.0 ! ! A29 A(2,9,19) 113.8889 -DE/DX = 0.0 ! ! A30 A(10,9,11) 111.8392 -DE/DX = 0.0 ! ! A31 A(10,9,19) 107.2437 -DE/DX = 0.0 ! ! A32 A(11,9,19) 104.9209 -DE/DX = 0.0 ! ! A33 A(3,11,9) 109.5109 -DE/DX = 0.0 ! ! A34 A(3,11,12) 109.4059 -DE/DX = 0.0 ! ! A35 A(3,11,20) 113.8889 -DE/DX = 0.0 ! ! A36 A(9,11,12) 111.8392 -DE/DX = 0.0 ! ! A37 A(9,11,20) 104.9208 -DE/DX = 0.0 ! ! A38 A(12,11,20) 107.2438 -DE/DX = 0.0 ! ! A39 A(3,15,16) 121.7352 -DE/DX = 0.0 ! ! A40 A(3,15,17) 114.4097 -DE/DX = 0.0 ! ! A41 A(16,15,17) 123.8498 -DE/DX = 0.0 ! ! A42 A(2,17,15) 114.4099 -DE/DX = 0.0 ! ! A43 A(2,17,18) 121.7352 -DE/DX = 0.0 ! ! A44 A(15,17,18) 123.8497 -DE/DX = 0.0 ! ! A45 A(9,19,21) 109.0926 -DE/DX = 0.0 ! ! A46 A(11,20,21) 109.0927 -DE/DX = 0.0 ! ! A47 A(19,21,20) 108.2721 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.1132 -DE/DX = 0.0 ! ! A49 A(19,21,23) 110.4892 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.1135 -DE/DX = 0.0 ! ! A51 A(20,21,23) 110.4894 -DE/DX = 0.0 ! ! A52 A(22,21,23) 109.3318 -DE/DX = 0.0 ! ! A53 A(5,23,7) 60.5476 -DE/DX = 0.0 ! ! A54 A(5,23,21) 107.5897 -DE/DX = 0.0 ! ! A55 A(7,23,21) 107.5899 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -60.3379 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.7128 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 54.7798 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 61.7214 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -59.2278 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 176.8392 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 178.1091 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.1599 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -66.7731 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0002 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.5869 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.3578 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.5877 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0005 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 119.0548 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.3571 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -119.0557 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0004 -DE/DX = 0.0 ! ! D19 D(2,1,5,23) -82.3569 -DE/DX = 0.0 ! ! D20 D(4,1,5,23) 38.5386 -DE/DX = 0.0 ! ! D21 D(6,1,5,23) 159.9588 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -176.7413 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 60.3531 -DE/DX = 0.0 ! ! D24 D(1,2,9,19) -56.7572 -DE/DX = 0.0 ! ! D25 D(14,2,9,10) -55.2917 -DE/DX = 0.0 ! ! D26 D(14,2,9,11) -178.1973 -DE/DX = 0.0 ! ! D27 D(14,2,9,19) 64.6924 -DE/DX = 0.0 ! ! D28 D(17,2,9,10) 67.0319 -DE/DX = 0.0 ! ! D29 D(17,2,9,11) -55.8737 -DE/DX = 0.0 ! ! D30 D(17,2,9,19) -172.984 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -57.7516 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 121.4458 -DE/DX = 0.0 ! ! D33 D(9,2,17,15) 58.9665 -DE/DX = 0.0 ! ! D34 D(9,2,17,18) -121.836 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) 179.5094 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) -1.2931 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 60.3375 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -61.7215 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -178.1094 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -178.7129 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 59.2281 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -57.1598 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -54.7797 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) -176.8387 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 66.7734 -DE/DX = 0.0 ! ! D46 D(4,3,11,9) -60.3526 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 176.7417 -DE/DX = 0.0 ! ! D48 D(4,3,11,20) 56.7573 -DE/DX = 0.0 ! ! D49 D(13,3,11,9) 178.1977 -DE/DX = 0.0 ! ! D50 D(13,3,11,12) 55.292 -DE/DX = 0.0 ! ! D51 D(13,3,11,20) -64.6923 -DE/DX = 0.0 ! ! D52 D(15,3,11,9) 55.874 -DE/DX = 0.0 ! ! D53 D(15,3,11,12) -67.0317 -DE/DX = 0.0 ! ! D54 D(15,3,11,20) 172.9839 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -121.4459 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 57.752 -DE/DX = 0.0 ! ! D57 D(11,3,15,16) 121.8364 -DE/DX = 0.0 ! ! D58 D(11,3,15,17) -58.9656 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) 1.2932 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) -179.5089 -DE/DX = 0.0 ! ! D61 D(1,4,7,23) -38.538 -DE/DX = 0.0 ! ! D62 D(3,4,7,23) 82.3573 -DE/DX = 0.0 ! ! D63 D(8,4,7,23) -159.9583 -DE/DX = 0.0 ! ! D64 D(1,5,23,7) -42.1978 -DE/DX = 0.0 ! ! D65 D(1,5,23,21) 58.4669 -DE/DX = 0.0 ! ! D66 D(4,7,23,5) 42.1977 -DE/DX = 0.0 ! ! D67 D(4,7,23,21) -58.4668 -DE/DX = 0.0 ! ! D68 D(2,9,11,3) -0.0003 -DE/DX = 0.0 ! ! D69 D(2,9,11,12) 121.4499 -DE/DX = 0.0 ! ! D70 D(2,9,11,20) -122.6189 -DE/DX = 0.0 ! ! D71 D(10,9,11,3) -121.4502 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D73 D(10,9,11,20) 115.9312 -DE/DX = 0.0 ! ! D74 D(19,9,11,3) 122.6186 -DE/DX = 0.0 ! ! D75 D(19,9,11,12) -115.9312 -DE/DX = 0.0 ! ! D76 D(19,9,11,20) 0.0 -DE/DX = 0.0 ! ! D77 D(2,9,19,21) 108.1874 -DE/DX = 0.0 ! ! D78 D(10,9,19,21) -130.6173 -DE/DX = 0.0 ! ! D79 D(11,9,19,21) -11.5517 -DE/DX = 0.0 ! ! D80 D(3,11,20,21) -108.1869 -DE/DX = 0.0 ! ! D81 D(9,11,20,21) 11.5517 -DE/DX = 0.0 ! ! D82 D(12,11,20,21) 130.6173 -DE/DX = 0.0 ! ! D83 D(3,15,17,2) -0.0003 -DE/DX = 0.0 ! ! D84 D(3,15,17,18) -179.1784 -DE/DX = 0.0 ! ! D85 D(16,15,17,2) 179.1784 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) 0.0003 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 19.2859 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) 137.9298 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) -101.8382 -DE/DX = 0.0 ! ! D90 D(11,20,21,19) -19.2859 -DE/DX = 0.0 ! ! D91 D(11,20,21,22) -137.9296 -DE/DX = 0.0 ! ! D92 D(11,20,21,23) 101.838 -DE/DX = 0.0 ! ! D93 D(19,21,23,5) 27.9703 -DE/DX = 0.0 ! ! D94 D(19,21,23,7) 91.8272 -DE/DX = 0.0 ! ! D95 D(20,21,23,5) -91.8274 -DE/DX = 0.0 ! ! D96 D(20,21,23,7) -27.9705 -DE/DX = 0.0 ! ! D97 D(22,21,23,5) 148.0712 -DE/DX = 0.0 ! ! D98 D(22,21,23,7) -148.0719 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d,p)|C9H12O2|XS3015|2 3-Jan-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|C,0.691813941,-0.7771522576,1 .413405531|C,0.7735180082,-1.2954653529,-0.049338188|C,0.7735068605,1. 2954877115,-0.0491867501|C,0.6918035984,0.777004116,1.4134966862|H,-0. 2125978056,-1.1763381434,1.8819949976|H,1.5428720407,-1.1685527778,1.9 778455976|H,-0.2126186367,1.1761200428,1.8821259758|H,1.5428520594,1.1 683515315,1.9779878591|C,-0.4605469532,-0.7773504423,-0.8334798558|H,- 0.4431085256,-1.1843422534,-1.8490186336|C,-0.4605631807,0.777427711,- 0.8333999546|H,-0.4431336016,1.1845245326,-1.8488972179|H,0.7977800918 ,2.3883459139,-0.0720001935|H,0.7978062238,-2.3883203109,-0.0722776593 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CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 16 minutes 56.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 21:07:31 2018.