Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1216. 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 26-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 -2.99736 3.3938 -1.68772 C -3.02622 4.07125 -0.51434 H -2.11118 4.34855 -0.03403 H -2.05953 3.13623 -2.13385 C -4.31434 2.99469 -2.379 H -4.09646 2.47108 -3.28634 C -4.37599 4.44196 0.12775 H -4.20292 4.96988 1.04221 C -5.12949 2.08289 -1.44319 C -5.17544 3.15844 0.4194 H -4.64054 1.13922 -1.31946 H -6.12079 1.94658 -1.8222 H -4.70273 2.5897 1.19269 H -6.18278 3.39729 0.68983 C -5.12975 4.261 -2.70022 C -5.17541 5.33636 -0.83795 H -6.19912 4.22533 -2.69117 H -6.24515 5.32022 -0.82052 O -4.45776 5.48452 -3.01058 O -4.48808 6.18845 -1.75796 C -3.77267 6.30708 -2.67563 H -2.76645 5.99311 -2.49165 H -3.894 7.22531 -3.21139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,4) 1.07 estimate D2E/DX2 ! ! R3 R(1,5) 1.54 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,7) 1.54 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,9) 1.54 estimate D2E/DX2 ! ! R8 R(5,15) 1.54 estimate D2E/DX2 ! ! R9 R(7,8) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.54 estimate D2E/DX2 ! ! R11 R(7,16) 1.54 estimate D2E/DX2 ! ! R12 R(9,10) 2.1513 estimate D2E/DX2 ! ! R13 R(9,11) 1.07 estimate D2E/DX2 ! ! R14 R(9,12) 1.07 estimate D2E/DX2 ! ! R15 R(10,13) 1.07 estimate D2E/DX2 ! ! R16 R(10,14) 1.07 estimate D2E/DX2 ! ! R17 R(15,16) 2.1509 estimate D2E/DX2 ! ! R18 R(15,17) 1.07 estimate D2E/DX2 ! ! R19 R(15,19) 1.43 estimate D2E/DX2 ! ! R20 R(16,18) 1.07 estimate D2E/DX2 ! ! R21 R(16,20) 1.43 estimate D2E/DX2 ! ! R22 R(19,21) 1.1217 estimate D2E/DX2 ! ! R23 R(20,21) 1.1696 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(1,5,9) 109.4712 estimate D2E/DX2 ! ! A9 A(1,5,15) 109.4712 estimate D2E/DX2 ! ! A10 A(6,5,9) 109.4713 estimate D2E/DX2 ! ! A11 A(6,5,15) 109.4712 estimate D2E/DX2 ! ! A12 A(9,5,15) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! A14 A(2,7,10) 109.4712 estimate D2E/DX2 ! ! A15 A(2,7,16) 109.4712 estimate D2E/DX2 ! ! A16 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A17 A(8,7,16) 109.4713 estimate D2E/DX2 ! ! A18 A(10,7,16) 109.4712 estimate D2E/DX2 ! ! A19 A(5,9,10) 103.97 estimate D2E/DX2 ! ! A20 A(5,9,11) 110.522 estimate D2E/DX2 ! ! A21 A(5,9,12) 110.522 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.522 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.522 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.6075 estimate D2E/DX2 ! ! A25 A(7,10,9) 103.9826 estimate D2E/DX2 ! ! A26 A(7,10,13) 110.5198 estimate D2E/DX2 ! ! A27 A(7,10,14) 110.5198 estimate D2E/DX2 ! ! A28 A(9,10,13) 110.5198 estimate D2E/DX2 ! ! A29 A(9,10,14) 110.5198 estimate D2E/DX2 ! ! A30 A(13,10,14) 110.6048 estimate D2E/DX2 ! ! A31 A(5,15,16) 103.9899 estimate D2E/DX2 ! ! A32 A(5,15,17) 120.0 estimate D2E/DX2 ! ! A33 A(5,15,19) 120.0 estimate D2E/DX2 ! ! A34 A(16,15,17) 89.3197 estimate D2E/DX2 ! ! A35 A(16,15,19) 76.7102 estimate D2E/DX2 ! ! A36 A(17,15,19) 120.0 estimate D2E/DX2 ! ! A37 A(7,16,15) 103.9772 estimate D2E/DX2 ! ! A38 A(7,16,18) 120.0 estimate D2E/DX2 ! ! A39 A(7,16,20) 120.0 estimate D2E/DX2 ! ! A40 A(15,16,18) 91.5922 estimate D2E/DX2 ! ! A41 A(15,16,20) 74.3761 estimate D2E/DX2 ! ! A42 A(18,16,20) 120.0 estimate D2E/DX2 ! ! A43 A(15,19,21) 148.1742 estimate D2E/DX2 ! ! A44 A(16,20,21) 149.228 estimate D2E/DX2 ! ! A45 A(19,21,20) 77.6619 estimate D2E/DX2 ! ! A46 A(19,21,22) 114.2384 estimate D2E/DX2 ! ! A47 A(19,21,23) 114.2384 estimate D2E/DX2 ! ! A48 A(20,21,22) 114.2384 estimate D2E/DX2 ! ! A49 A(20,21,23) 114.2384 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.3937 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,7) -180.0 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 179.9886 estimate D2E/DX2 ! ! D6 D(2,1,5,9) -60.0114 estimate D2E/DX2 ! ! D7 D(2,1,5,15) 59.9886 estimate D2E/DX2 ! ! D8 D(4,1,5,6) -0.0114 estimate D2E/DX2 ! ! D9 D(4,1,5,9) 119.9886 estimate D2E/DX2 ! ! D10 D(4,1,5,15) -120.0114 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 179.9985 estimate D2E/DX2 ! ! D12 D(1,2,7,10) 59.9985 estimate D2E/DX2 ! ! D13 D(1,2,7,16) -60.0014 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -0.0015 estimate D2E/DX2 ! ! D15 D(3,2,7,10) -120.0015 estimate D2E/DX2 ! ! D16 D(3,2,7,16) 119.9986 estimate D2E/DX2 ! ! D17 D(1,5,9,10) 50.6256 estimate D2E/DX2 ! ! D18 D(1,5,9,11) -67.9849 estimate D2E/DX2 ! ! D19 D(1,5,9,12) 169.2361 estimate D2E/DX2 ! ! D20 D(6,5,9,10) 170.6256 estimate D2E/DX2 ! ! D21 D(6,5,9,11) 52.015 estimate D2E/DX2 ! ! D22 D(6,5,9,12) -70.7639 estimate D2E/DX2 ! ! D23 D(15,5,9,10) -69.3744 estimate D2E/DX2 ! ! D24 D(15,5,9,11) 172.015 estimate D2E/DX2 ! ! D25 D(15,5,9,12) 49.2361 estimate D2E/DX2 ! ! D26 D(1,5,15,16) -50.6031 estimate D2E/DX2 ! ! D27 D(1,5,15,17) -148.0561 estimate D2E/DX2 ! ! D28 D(1,5,15,19) 31.9439 estimate D2E/DX2 ! ! D29 D(6,5,15,16) -170.6031 estimate D2E/DX2 ! ! D30 D(6,5,15,17) 91.9439 estimate D2E/DX2 ! ! D31 D(6,5,15,19) -88.0561 estimate D2E/DX2 ! ! D32 D(9,5,15,16) 69.3968 estimate D2E/DX2 ! ! D33 D(9,5,15,17) -28.0561 estimate D2E/DX2 ! ! D34 D(9,5,15,19) 151.9439 estimate D2E/DX2 ! ! D35 D(2,7,10,9) -50.608 estimate D2E/DX2 ! ! D36 D(2,7,10,13) 68.0059 estimate D2E/DX2 ! ! D37 D(2,7,10,14) -169.2218 estimate D2E/DX2 ! ! D38 D(8,7,10,9) -170.6079 estimate D2E/DX2 ! ! D39 D(8,7,10,13) -51.9941 estimate D2E/DX2 ! ! D40 D(8,7,10,14) 70.7782 estimate D2E/DX2 ! ! D41 D(16,7,10,9) 69.392 estimate D2E/DX2 ! ! D42 D(16,7,10,13) -171.9942 estimate D2E/DX2 ! ! D43 D(16,7,10,14) -49.2218 estimate D2E/DX2 ! ! D44 D(2,7,16,15) 50.6208 estimate D2E/DX2 ! ! D45 D(2,7,16,18) 150.8024 estimate D2E/DX2 ! ! D46 D(2,7,16,20) -29.1976 estimate D2E/DX2 ! ! D47 D(8,7,16,15) 170.6208 estimate D2E/DX2 ! ! D48 D(8,7,16,18) -89.1976 estimate D2E/DX2 ! ! D49 D(8,7,16,20) 90.8024 estimate D2E/DX2 ! ! D50 D(10,7,16,15) -69.3792 estimate D2E/DX2 ! ! D51 D(10,7,16,18) 30.8024 estimate D2E/DX2 ! ! D52 D(10,7,16,20) -149.1976 estimate D2E/DX2 ! ! D53 D(5,9,10,7) -0.0107 estimate D2E/DX2 ! ! D54 D(5,9,10,13) -118.6245 estimate D2E/DX2 ! ! D55 D(5,9,10,14) 118.6031 estimate D2E/DX2 ! ! D56 D(11,9,10,7) 118.5998 estimate D2E/DX2 ! ! D57 D(11,9,10,13) -0.014 estimate D2E/DX2 ! ! D58 D(11,9,10,14) -122.7864 estimate D2E/DX2 ! ! D59 D(12,9,10,7) -118.6213 estimate D2E/DX2 ! ! D60 D(12,9,10,13) 122.7649 estimate D2E/DX2 ! ! D61 D(12,9,10,14) -0.0074 estimate D2E/DX2 ! ! D62 D(5,15,16,7) -0.0107 estimate D2E/DX2 ! ! D63 D(5,15,16,18) -121.5023 estimate D2E/DX2 ! ! D64 D(5,15,16,20) 117.7265 estimate D2E/DX2 ! ! D65 D(17,15,16,7) 120.8106 estimate D2E/DX2 ! ! D66 D(17,15,16,18) -0.681 estimate D2E/DX2 ! ! D67 D(17,15,16,20) -121.4522 estimate D2E/DX2 ! ! D68 D(19,15,16,7) -118.085 estimate D2E/DX2 ! ! D69 D(19,15,16,18) 120.4234 estimate D2E/DX2 ! ! D70 D(19,15,16,20) -0.3478 estimate D2E/DX2 ! ! D71 D(5,15,19,21) -62.9749 estimate D2E/DX2 ! ! D72 D(16,15,19,21) 35.6786 estimate D2E/DX2 ! ! D73 D(17,15,19,21) 117.0251 estimate D2E/DX2 ! ! D74 D(7,16,20,21) 63.7141 estimate D2E/DX2 ! ! D75 D(15,16,20,21) -33.6482 estimate D2E/DX2 ! ! D76 D(18,16,20,21) -116.2859 estimate D2E/DX2 ! ! D77 D(15,19,21,20) -45.2084 estimate D2E/DX2 ! ! D78 D(15,19,21,22) 66.0387 estimate D2E/DX2 ! ! D79 D(15,19,21,23) -156.4555 estimate D2E/DX2 ! ! D80 D(16,20,21,19) 44.7711 estimate D2E/DX2 ! ! D81 D(16,20,21,22) -66.4759 estimate D2E/DX2 ! ! D82 D(16,20,21,23) 156.0182 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997358 3.393805 -1.687716 2 6 0 -3.026219 4.071246 -0.514342 3 1 0 -2.111176 4.348551 -0.034032 4 1 0 -2.059528 3.136234 -2.133845 5 6 0 -4.314337 2.994694 -2.379003 6 1 0 -4.096457 2.471081 -3.286339 7 6 0 -4.375994 4.441955 0.127751 8 1 0 -4.202921 4.969884 1.042211 9 6 0 -5.129487 2.082889 -1.443192 10 6 0 -5.175445 3.158437 0.419402 11 1 0 -4.640537 1.139216 -1.319461 12 1 0 -6.120788 1.946585 -1.822196 13 1 0 -4.702728 2.589697 1.192689 14 1 0 -6.182776 3.397295 0.689827 15 6 0 -5.129748 4.260998 -2.700216 16 6 0 -5.175413 5.336359 -0.837946 17 1 0 -6.199115 4.225329 -2.691169 18 1 0 -6.245150 5.320217 -0.820518 19 8 0 -4.457762 5.484521 -3.010578 20 8 0 -4.488084 6.188449 -1.757957 21 6 0 -3.772670 6.307080 -2.675629 22 1 0 -2.766452 5.993111 -2.491648 23 1 0 -3.894001 7.225306 -3.211391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 2.105120 1.070000 0.000000 4 H 1.070000 2.105120 2.425200 0.000000 5 C 1.540000 2.509019 3.490808 2.272510 0.000000 6 H 2.148263 3.374894 4.247792 2.433054 1.070000 7 C 2.509019 1.540000 2.272510 3.490808 2.895200 8 H 3.374894 2.148263 2.433054 4.247792 3.952024 9 C 2.514809 3.039747 4.028543 3.318311 1.540000 10 C 3.039639 2.514810 3.318391 4.028461 2.932471 11 H 2.814039 3.442534 4.283670 3.363467 2.161442 12 H 3.445046 3.975050 5.004394 4.243374 2.161442 13 H 3.442616 2.814182 3.363711 4.283811 3.615502 14 H 3.974872 3.445009 4.243441 5.004244 3.615366 15 C 2.514810 3.039554 4.028397 3.318452 1.540000 16 C 3.039663 2.514809 3.318372 4.028479 2.932525 17 H 3.456819 3.850920 4.877172 4.316587 2.272510 18 H 3.874435 3.466293 4.318847 4.900412 3.400731 19 O 2.872949 3.205910 3.956858 3.469098 2.572683 20 O 3.168159 2.857652 3.465088 3.918570 3.258214 21 C 3.172421 3.198016 3.684350 3.644537 3.369465 22 H 2.730572 2.769618 3.028836 2.964711 3.376262 23 H 4.219710 4.239718 4.642176 4.609436 4.332162 6 7 8 9 10 6 H 0.000000 7 C 3.952024 0.000000 8 H 4.999169 1.070000 0.000000 9 C 2.148263 2.932713 3.920522 0.000000 10 C 3.920355 1.540000 2.148263 2.151318 0.000000 11 H 2.436903 3.615590 4.521395 1.070000 2.717908 12 H 2.552788 3.615726 4.585126 1.070000 2.717908 13 H 4.521430 2.161413 2.436748 2.717876 1.070000 14 H 4.584811 2.161413 2.552849 2.717876 1.070000 15 C 2.148263 2.932284 3.920113 2.514809 3.309040 16 C 3.920279 1.540000 2.148263 3.309606 2.514809 17 H 2.802282 3.364076 4.298520 2.700295 3.444097 18 H 4.337595 2.272510 2.786250 3.480333 2.712003 19 O 3.047525 3.307981 4.093274 3.805130 4.206007 20 O 4.038335 2.572683 3.067109 4.167265 3.793986 21 C 3.897781 3.420765 3.974361 4.604741 4.632596 22 H 3.847746 3.443540 3.949506 4.687540 4.723647 23 H 4.759124 4.373697 4.824468 5.576504 5.600373 11 12 13 14 15 11 H 0.000000 12 H 1.759468 0.000000 13 H 2.901493 3.393232 0.000000 14 H 3.393325 2.901493 1.759440 0.000000 15 C 3.448381 2.666381 4.257970 3.653388 0.000000 16 C 4.258398 3.654182 3.448342 2.666241 2.150939 17 H 3.719521 2.440066 4.472004 3.480954 1.070000 18 H 4.506050 3.521394 3.726635 2.445948 2.428854 19 O 4.666364 4.085939 5.109547 4.585323 1.430000 20 O 5.070530 4.545686 4.658691 4.080952 2.239342 21 C 5.412874 5.025527 5.444982 5.059818 2.455345 22 H 5.333528 5.298501 5.376499 5.341472 2.937497 23 H 6.416946 5.895196 6.445062 5.925510 3.251998 16 17 18 19 20 16 C 0.000000 17 H 2.390980 0.000000 18 H 1.070000 2.168002 0.000000 19 O 2.292881 2.172533 2.831627 0.000000 20 O 1.430000 2.766289 2.172533 1.437182 0.000000 21 C 2.507403 3.197119 3.244764 1.121670 1.169621 22 H 2.994854 3.866270 3.917500 1.840783 1.881616 23 H 3.292929 3.818906 3.856623 1.840783 1.881616 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.818708 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 0.546582 0.687104 1.445800 2 6 0 0.576467 -0.667744 1.453666 3 1 0 0.476318 -1.199733 2.376627 4 1 0 0.422837 1.224836 2.362551 5 6 0 0.690721 1.452772 0.117426 6 1 0 0.643702 2.505084 0.305384 7 6 0 0.754567 -1.441675 0.134230 8 1 0 0.754171 -2.492780 0.334427 9 6 0 2.044494 1.106959 -0.530116 10 6 0 2.091791 -1.043804 -0.517791 11 1 0 2.850564 1.503221 0.051371 12 1 0 2.086054 1.477329 -1.533111 13 1 0 2.914508 -1.397520 0.067804 14 1 0 2.149714 -1.423418 -1.516509 15 6 0 -0.451240 1.049710 -0.833923 16 6 0 -0.403987 -1.100673 -0.821318 17 1 0 -0.286627 1.034423 -1.891074 18 1 0 -0.251622 -1.133268 -1.879912 19 8 0 -1.731630 0.695867 -0.304490 20 8 0 -1.683414 -0.740466 -0.293855 21 6 0 -2.341800 -0.000698 0.328466 22 1 0 -2.102618 0.029715 1.370947 23 1 0 -3.382224 -0.022802 0.079611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9222809 1.1680652 1.0329558 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.032889646400 1.298438523211 2.732165941314 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.089364696223 -1.261852405707 2.747029826288 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 0.900110919766 -2.267167706206 4.491173251591 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 0.799045908750 2.314604395438 4.464573569860 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 1.305273599650 2.745340932621 0.221903427669 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 1.216419945410 4.733922910524 0.577092018293 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 1.425924844118 -2.724371496808 0.253658086661 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.425175944074 -4.710671563131 0.631974968516 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 3.863534191860 2.091848872113 -1.001774722807 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 3.952911534266 -1.972503972726 -0.978482676181 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 5.386785785219 2.840676894462 0.097076205463 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 3.942071071129 2.791747418303 -2.897160217026 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 5.507621952115 -2.640930889940 0.128130699944 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 4.062370314437 -2.689870343356 -2.865786671852 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -0.852720466922 1.983663478932 -1.575885908357 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -0.763423870588 -2.079970476480 -1.552065288684 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -0.541647162666 1.954775532032 -3.573612382508 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.475496439752 -2.141566460464 -3.552519205279 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.272305556639 1.314998852528 -0.575402978029 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.181190747735 -1.399278223272 -0.555304596141 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.425360568916 -0.001318486763 0.620711206259 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -3.973371871648 0.056153576819 2.590715111616 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -6.391477568397 -0.043088608886 0.150443891756 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.2411267088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.491263757636 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.0130 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40886 -1.10259 -1.08046 -1.01545 -0.98239 Alpha occ. eigenvalues -- -0.92524 -0.82530 -0.82047 -0.78003 -0.76003 Alpha occ. eigenvalues -- -0.73973 -0.69955 -0.67778 -0.62024 -0.59382 Alpha occ. eigenvalues -- -0.59111 -0.53895 -0.52319 -0.50385 -0.50317 Alpha occ. eigenvalues -- -0.48532 -0.48272 -0.47293 -0.42615 -0.39501 Alpha occ. eigenvalues -- -0.38355 -0.36115 -0.34973 -0.33495 -0.28982 Alpha virt. eigenvalues -- 0.02728 0.02856 0.04121 0.05971 0.06970 Alpha virt. eigenvalues -- 0.13975 0.14591 0.14897 0.15462 0.16450 Alpha virt. eigenvalues -- 0.16896 0.18580 0.18984 0.20282 0.21133 Alpha virt. eigenvalues -- 0.21714 0.21873 0.22255 0.22435 0.22781 Alpha virt. eigenvalues -- 0.23150 0.23318 0.23389 0.23724 0.23732 Alpha virt. eigenvalues -- 0.23798 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.40886 -1.10259 -1.08046 -1.01545 -0.98239 1 1 C 1S 0.01246 0.00736 0.29621 0.26868 0.16787 2 1PX -0.00884 0.00358 0.00537 0.02182 0.00950 3 1PY -0.00456 -0.01192 -0.05513 -0.06421 0.12117 4 1PZ -0.00512 0.00057 -0.08809 -0.02113 -0.07590 5 2 C 1S 0.01154 0.02794 0.29482 0.27466 -0.14933 6 1PX -0.00827 -0.00535 0.00361 0.01933 -0.01440 7 1PY 0.00481 -0.00422 0.05545 0.06011 0.12697 8 1PZ -0.00462 -0.01176 -0.08776 -0.02519 0.07498 9 3 H 1S 0.00384 0.01030 0.09379 0.10546 -0.07010 10 4 H 1S 0.00433 0.00060 0.09441 0.10294 0.07775 11 5 C 1S 0.00264 -0.00279 0.33355 0.17031 0.44379 12 1PX -0.00739 0.01921 -0.02162 0.07284 0.02375 13 1PY -0.00725 -0.00371 -0.07134 -0.02562 0.02057 14 1PZ 0.00478 -0.00114 -0.00216 0.05574 -0.02153 15 6 H 1S -0.00015 -0.00467 0.12603 0.07123 0.21576 16 7 C 1S 0.00140 0.03848 0.33074 0.18899 -0.43988 17 1PX -0.00549 -0.02508 -0.02107 0.06888 -0.02083 18 1PY 0.00667 0.00690 0.07029 0.02858 0.02228 19 1PZ 0.00436 0.00135 -0.00324 0.05337 0.02746 20 8 H 1S -0.00081 0.01661 0.12446 0.08032 -0.21453 21 9 C 1S -0.00218 0.01138 0.19129 0.15689 0.28085 22 1PX 0.00055 -0.00299 -0.07618 -0.03268 -0.08964 23 1PY -0.00111 0.00009 0.00158 0.00419 0.09102 24 1PZ 0.00055 0.00083 0.03333 0.03570 0.03779 25 10 C 1S -0.00180 0.00665 0.19193 0.16572 -0.27653 26 1PX 0.00042 -0.00535 -0.07594 -0.03597 0.08519 27 1PY 0.00103 0.00056 -0.00471 -0.00832 0.09478 28 1PZ 0.00051 0.00260 0.03328 0.03693 -0.03669 29 11 H 1S -0.00066 0.00429 0.07605 0.07463 0.12722 30 12 H 1S -0.00135 0.00494 0.07998 0.05833 0.13127 31 13 H 1S -0.00054 0.00253 0.07630 0.07838 -0.12465 32 14 H 1S -0.00117 0.00247 0.08031 0.06262 -0.13045 33 15 C 1S 0.03184 -0.07291 0.31022 -0.19465 0.20778 34 1PX -0.05512 0.10525 0.00271 0.17371 0.09457 35 1PY -0.04934 -0.00405 -0.04895 0.07576 0.06256 36 1PZ 0.03497 -0.04944 0.07315 0.00575 0.05623 37 16 C 1S 0.02182 0.12134 0.29396 -0.17206 -0.22288 38 1PX -0.04310 -0.11709 0.01890 0.16930 -0.09129 39 1PY 0.04599 0.01931 0.05044 -0.07391 0.05686 40 1PZ 0.02681 0.06338 0.06407 0.01171 -0.05471 41 17 H 1S 0.00450 -0.00792 0.12133 -0.08267 0.07897 42 18 H 1S 0.00286 0.02625 0.11691 -0.07448 -0.08769 43 19 O 1S 0.48873 -0.57081 0.15963 -0.25294 -0.03302 44 1PX -0.10675 0.03996 0.22008 -0.27785 0.06683 45 1PY -0.27223 -0.11323 0.04462 -0.04994 0.01655 46 1PZ 0.14599 -0.07788 -0.07044 0.18169 -0.01642 47 20 O 1S 0.40594 0.65420 0.08104 -0.23712 0.02219 48 1PX -0.10726 -0.01156 0.21494 -0.25645 -0.07471 49 1PY 0.26893 -0.05793 -0.02377 0.03446 0.02565 50 1PZ 0.11977 0.07901 -0.07588 0.16903 0.02576 51 21 C 1S 0.48641 0.01337 -0.14878 0.28681 0.00582 52 1PX 0.23727 0.02231 0.10463 -0.15618 0.00090 53 1PY 0.02766 -0.39804 0.02793 -0.00463 -0.04826 54 1PZ -0.22564 -0.00060 -0.01171 0.10990 0.00496 55 22 H 1S 0.13049 0.00501 -0.04227 0.15364 0.00490 56 23 H 1S 0.12670 0.00189 -0.09904 0.17372 0.00221 6 7 8 9 10 O O O O O Eigenvalues -- -0.92524 -0.82530 -0.82047 -0.78003 -0.76003 1 1 C 1S 0.41226 -0.06946 -0.05754 0.29795 -0.05837 2 1PX -0.02763 -0.02589 -0.05955 -0.00906 -0.01984 3 1PY -0.16692 0.04582 0.05441 0.20519 0.02674 4 1PZ 0.09630 -0.05023 -0.06416 -0.00151 -0.02831 5 2 C 1S 0.41645 -0.07115 -0.08459 -0.28673 -0.04779 6 1PX -0.03422 -0.05755 -0.01917 0.00279 -0.01823 7 1PY 0.16351 -0.04641 -0.03788 0.21648 -0.03563 8 1PZ 0.09305 -0.05984 -0.04969 0.01368 -0.02922 9 3 H 1S 0.19593 -0.04504 -0.05101 -0.19307 -0.02544 10 4 H 1S 0.19379 -0.04073 -0.03718 0.20208 -0.03203 11 5 C 1S -0.14233 0.08476 0.10590 0.13892 -0.02291 12 1PX -0.08906 -0.00591 -0.27067 -0.06898 0.03080 13 1PY -0.05488 0.01876 -0.00473 0.00917 0.01245 14 1PZ 0.15887 -0.02172 -0.05218 0.22517 0.03761 15 6 H 1S -0.07746 0.04702 0.04683 0.09541 -0.00189 16 7 C 1S -0.13423 0.09350 0.07394 -0.16291 -0.01328 17 1PX -0.08815 -0.26813 0.02339 0.08247 0.02433 18 1PY 0.05260 -0.00813 -0.01899 0.01319 -0.01047 19 1PZ 0.15970 -0.06373 -0.02588 -0.22325 0.04318 20 8 H 1S -0.07342 0.03998 0.04129 -0.10825 0.00325 21 9 C 1S -0.32898 -0.02465 -0.40288 -0.26005 0.10289 22 1PX 0.02464 -0.04686 -0.09704 -0.04678 0.06023 23 1PY -0.03128 0.05527 -0.07029 -0.08381 0.01102 24 1PZ 0.02442 0.00363 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1.10174 25 10 C 1S 1.14687 26 1PX 1.02655 27 1PY 0.97225 28 1PZ 1.10084 29 11 H 1S 0.87027 30 12 H 1S 0.87550 31 13 H 1S 0.87022 32 14 H 1S 0.87602 33 15 C 1S 1.13233 34 1PX 0.76131 35 1PY 1.14689 36 1PZ 0.97634 37 16 C 1S 1.13648 38 1PX 0.76983 39 1PY 1.08691 40 1PZ 0.97169 41 17 H 1S 0.83979 42 18 H 1S 0.84454 43 19 O 1S 1.61768 44 1PX 1.49055 45 1PY 1.60526 46 1PZ 1.73079 47 20 O 1S 1.66286 48 1PX 1.48690 49 1PY 1.61673 50 1PZ 1.73467 51 21 C 1S 1.03065 52 1PX 0.93519 53 1PY 0.69007 54 1PZ 0.95417 55 22 H 1S 0.94658 56 23 H 1S 0.87764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.162733 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154671 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863543 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863281 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.087943 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869951 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870219 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.876016 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.016881 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.964913 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839791 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844543 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.444278 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.501153 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.610076 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.946584 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877636 Mulliken charges: 1 1 C -0.162733 2 C -0.154671 3 H 0.136457 4 H 0.136719 5 C -0.087943 6 H 0.130049 7 C -0.100604 8 H 0.132202 9 C -0.245097 10 C -0.246515 11 H 0.129729 12 H 0.124496 13 H 0.129781 14 H 0.123984 15 C -0.016881 16 C 0.035087 17 H 0.160209 18 H 0.155457 19 O -0.444278 20 O -0.501153 21 C 0.389924 22 H 0.053416 23 H 0.122364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026014 2 C -0.018214 5 C 0.042106 7 C 0.031598 9 C 0.009128 10 C 0.007250 15 C 0.143329 16 C 0.190544 19 O -0.444278 20 O -0.501153 21 C 0.565704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0826 Y= 0.0561 Z= 0.5720 Tot= 1.2257 N-N= 3.882411267088D+02 E-N=-6.982447591211D+02 KE=-3.790785450287D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.408864 -1.207267 2 O -1.102594 -0.923069 3 O -1.080461 -1.080714 4 O -1.015455 -0.948631 5 O -0.982392 -1.024724 6 O -0.925244 -0.962043 7 O -0.825301 -0.803427 8 O -0.820466 -0.798752 9 O -0.780027 -0.802575 10 O -0.760030 -0.676260 11 O -0.739734 -0.766664 12 O -0.699546 -0.554318 13 O -0.677782 -0.616107 14 O -0.620238 -0.639898 15 O -0.593820 -0.535618 16 O -0.591109 -0.610097 17 O -0.538951 -0.548488 18 O -0.523189 -0.508760 19 O -0.503853 -0.518792 20 O -0.503169 -0.529630 21 O -0.485320 -0.495651 22 O -0.482720 -0.498874 23 O -0.472929 -0.495050 24 O -0.426147 -0.414437 25 O -0.395012 -0.307586 26 O -0.383549 -0.364899 27 O -0.361150 -0.407230 28 O -0.349734 -0.381379 29 O -0.334946 -0.180287 30 O -0.289822 -0.352699 31 V 0.027282 -0.265033 32 V 0.028556 -0.279556 33 V 0.041209 -0.288457 34 V 0.059708 -0.211216 35 V 0.069701 -0.243350 36 V 0.139747 -0.224824 37 V 0.145907 -0.220233 38 V 0.148973 -0.208683 39 V 0.154619 -0.215116 40 V 0.164505 -0.244534 41 V 0.168960 -0.239309 42 V 0.185802 -0.202576 43 V 0.189843 -0.053295 44 V 0.202816 -0.232468 45 V 0.211330 -0.235551 46 V 0.217144 -0.251429 47 V 0.218728 -0.261613 48 V 0.222553 -0.238427 49 V 0.224350 -0.243211 50 V 0.227813 -0.244452 51 V 0.231498 -0.245161 52 V 0.233179 -0.195496 53 V 0.233893 -0.132621 54 V 0.237238 -0.240132 55 V 0.237323 -0.258665 56 V 0.237981 -0.224017 Total kinetic energy from orbitals=-3.790785450287D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019179114 0.008634291 0.019736896 2 6 -0.018371614 -0.013071318 -0.018005181 3 1 0.001178003 0.004409015 0.007784962 4 1 0.001573329 -0.004524960 -0.007568650 5 6 0.002775001 0.035465906 0.026989121 6 1 0.004056396 -0.011041348 -0.019655725 7 6 0.004440273 -0.006895755 -0.044166787 8 1 0.003045113 0.011754931 0.019437637 9 6 0.010390037 0.052789548 0.045888118 10 6 0.013236524 -0.013311377 -0.068044477 11 1 0.002302919 -0.001949480 0.016001331 12 1 -0.010611542 0.003232694 0.012208481 13 1 0.002818951 -0.014790994 -0.006199790 14 1 -0.010031771 -0.009193888 -0.009274180 15 6 0.036486339 0.009784312 0.040185441 16 6 0.048372011 -0.023288897 -0.038625006 17 1 0.005693908 0.011061709 -0.017304543 18 1 0.005680350 0.018940561 -0.002613378 19 8 -0.304187750 -0.496671816 -0.427017906 20 8 -0.259543727 0.132502452 0.576119150 21 6 0.423389744 0.263608042 -0.088046513 22 1 0.053433254 0.004394562 0.001333282 23 1 0.003053363 0.038161813 -0.019162283 ------------------------------------------------------------------- Cartesian Forces: Max 0.576119150 RMS 0.133286895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.499869477 RMS 0.062575750 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 --- 0.00506 0.00828 0.01247 0.01357 0.01494 Eigenvalues --- 0.02164 0.02385 0.02461 0.03082 0.03601 Eigenvalues --- 0.03617 0.03949 0.04728 0.04869 0.04906 Eigenvalues --- 0.05227 0.05250 0.05685 0.06631 0.06768 Eigenvalues --- 0.06770 0.06786 0.06958 0.07122 0.08155 Eigenvalues --- 0.08885 0.09403 0.09726 0.09930 0.10234 Eigenvalues --- 0.10810 0.11640 0.11786 0.12896 0.13373 Eigenvalues --- 0.16000 0.16000 0.16170 0.18101 0.19944 Eigenvalues --- 0.25115 0.26580 0.26811 0.27129 0.28130 Eigenvalues --- 0.28519 0.33337 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40415 Eigenvalues --- 0.47827 1.06110 1.37094 RFO step: Lambda=-4.75036008D-01 EMin= 5.05778859D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.03015839 RMS(Int)= 0.00152804 Iteration 2 RMS(Cart)= 0.00134976 RMS(Int)= 0.00029636 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00029635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.00288 0.00000 -0.00724 -0.00696 2.55399 R2 2.02201 0.00562 0.00000 0.00315 0.00315 2.02516 R3 2.91018 -0.00903 0.00000 -0.00996 -0.00982 2.90035 R4 2.02201 0.00564 0.00000 0.00316 0.00316 2.02517 R5 2.91018 -0.01110 0.00000 -0.01046 -0.01032 2.89985 R6 2.02201 0.02290 0.00000 0.01282 0.01282 2.03482 R7 2.91018 -0.01702 0.00000 -0.00724 -0.00733 2.90285 R8 2.91018 -0.02542 0.00000 -0.01638 -0.01637 2.89381 R9 2.02201 0.02290 0.00000 0.01282 0.01282 2.03483 R10 2.91018 -0.01481 0.00000 -0.00674 -0.00682 2.90336 R11 2.91018 -0.02261 0.00000 -0.01567 -0.01567 2.89451 R12 4.06540 -0.11570 0.00000 -0.08442 -0.08473 3.98068 R13 2.02201 0.00462 0.00000 0.00259 0.00259 2.02459 R14 2.02201 0.00509 0.00000 0.00285 0.00285 2.02486 R15 2.02201 0.00463 0.00000 0.00259 0.00259 2.02460 R16 2.02201 0.00505 0.00000 0.00283 0.00283 2.02483 R17 4.06468 0.17207 0.00000 0.08909 0.09024 4.15492 R18 2.02201 -0.00621 0.00000 -0.00347 -0.00347 2.01853 R19 2.70231 -0.10600 0.00000 -0.04374 -0.04395 2.65836 R20 2.02201 -0.00601 0.00000 -0.00336 -0.00336 2.01864 R21 2.70231 -0.09965 0.00000 -0.04943 -0.04969 2.65262 R22 2.11965 0.49987 0.00000 0.12745 0.12672 2.24637 R23 2.21026 0.42488 0.00000 0.12800 0.12725 2.33751 R24 2.02201 0.04919 0.00000 0.02754 0.02754 2.04954 R25 2.02201 0.04200 0.00000 0.02351 0.02351 2.04552 A1 2.09440 0.00697 0.00000 0.00543 0.00542 2.09981 A2 2.09440 0.00015 0.00000 -0.00033 -0.00034 2.09405 A3 2.09440 -0.00712 0.00000 -0.00510 -0.00511 2.08928 A4 2.09440 0.00794 0.00000 0.00567 0.00566 2.10005 A5 2.09440 -0.00165 0.00000 -0.00070 -0.00072 2.09368 A6 2.09440 -0.00630 0.00000 -0.00496 -0.00498 2.08942 A7 1.91063 0.01082 0.00000 0.00283 0.00299 1.91362 A8 1.91063 -0.01583 0.00000 -0.00833 -0.00845 1.90218 A9 1.91063 0.01048 0.00000 0.00968 0.00968 1.92031 A10 1.91063 -0.00678 0.00000 0.00032 0.00018 1.91082 A11 1.91063 -0.01973 0.00000 -0.01007 -0.01020 1.90043 A12 1.91063 0.02104 0.00000 0.00556 0.00582 1.91646 A13 1.91063 0.01207 0.00000 0.00318 0.00335 1.91398 A14 1.91063 -0.01721 0.00000 -0.00860 -0.00873 1.90191 A15 1.91063 0.01056 0.00000 0.00940 0.00937 1.92000 A16 1.91063 -0.00756 0.00000 0.00005 -0.00009 1.91054 A17 1.91063 -0.02113 0.00000 -0.01048 -0.01062 1.90002 A18 1.91063 0.02326 0.00000 0.00645 0.00673 1.91737 A19 1.81462 0.01745 0.00000 0.01170 0.01187 1.82648 A20 1.92897 0.00111 0.00000 0.00179 0.00181 1.93078 A21 1.92897 0.00185 0.00000 0.00303 0.00301 1.93198 A22 1.92897 -0.01782 0.00000 -0.01393 -0.01399 1.91499 A23 1.92897 -0.00831 0.00000 -0.00667 -0.00680 1.92218 A24 1.93047 0.00598 0.00000 0.00423 0.00417 1.93463 A25 1.81484 0.02033 0.00000 0.01229 0.01246 1.82730 A26 1.92893 -0.00001 0.00000 0.00153 0.00154 1.93048 A27 1.92893 0.00134 0.00000 0.00299 0.00297 1.93190 A28 1.92893 -0.01835 0.00000 -0.01403 -0.01409 1.91485 A29 1.92893 -0.00942 0.00000 -0.00689 -0.00703 1.92191 A30 1.93042 0.00645 0.00000 0.00429 0.00423 1.93465 A31 1.81497 -0.02944 0.00000 -0.01749 -0.01770 1.79726 A32 2.09440 0.01457 0.00000 0.00776 0.00781 2.10220 A33 2.09440 -0.01261 0.00000 -0.00405 -0.00422 2.09017 A34 1.55892 0.00047 0.00000 0.00521 0.00517 1.56409 A35 1.33884 0.07919 0.00000 0.03645 0.03746 1.37630 A36 2.09440 -0.00197 0.00000 -0.00370 -0.00400 2.09040 A37 1.81475 -0.03330 0.00000 -0.01842 -0.01861 1.79613 A38 2.09440 0.01336 0.00000 0.00733 0.00735 2.10174 A39 2.09440 -0.01997 0.00000 -0.00366 -0.00380 2.09060 A40 1.59859 -0.00592 0.00000 0.00291 0.00287 1.60146 A41 1.29811 0.09693 0.00000 0.04120 0.04219 1.34030 A42 2.09440 0.00661 0.00000 -0.00368 -0.00401 2.09038 A43 2.58613 -0.15035 0.00000 -0.10037 -0.09968 2.48645 A44 2.60452 -0.13828 0.00000 -0.10144 -0.10070 2.50382 A45 1.35546 0.06259 0.00000 0.09220 0.09149 1.44695 A46 1.99384 0.00351 0.00000 -0.00458 -0.00495 1.98889 A47 1.99384 -0.01343 0.00000 -0.01757 -0.01751 1.97633 A48 1.99384 -0.00278 0.00000 -0.00885 -0.00942 1.98442 A49 1.99384 -0.01468 0.00000 -0.01981 -0.01992 1.97392 A50 2.03145 -0.01239 0.00000 -0.01102 -0.01167 2.01978 D1 0.00000 -0.00109 0.00000 -0.00026 -0.00026 -0.00026 D2 3.14159 0.01599 0.00000 0.00895 0.00915 -3.13244 D3 3.14159 -0.01825 0.00000 -0.00953 -0.00974 3.13185 D4 0.00000 -0.00117 0.00000 -0.00032 -0.00033 -0.00033 D5 3.14139 0.02213 0.00000 0.01167 0.01193 -3.12987 D6 -1.04740 0.01076 0.00000 0.00870 0.00880 -1.03860 D7 1.04700 0.03325 0.00000 0.01634 0.01664 1.06364 D8 -0.00020 0.00497 0.00000 0.00240 0.00250 0.00230 D9 2.09420 -0.00640 0.00000 -0.00057 -0.00062 2.09357 D10 -2.09459 0.01609 0.00000 0.00707 0.00722 -2.08737 D11 3.14157 -0.02361 0.00000 -0.01196 -0.01222 3.12935 D12 1.04717 -0.01121 0.00000 -0.00872 -0.00881 1.03836 D13 -1.04722 -0.03562 0.00000 -0.01710 -0.01742 -1.06464 D14 -0.00003 -0.00653 0.00000 -0.00276 -0.00286 -0.00289 D15 -2.09442 0.00587 0.00000 0.00049 0.00055 -2.09388 D16 2.09437 -0.01855 0.00000 -0.00789 -0.00806 2.08631 D17 0.88358 -0.00171 0.00000 -0.00214 -0.00211 0.88147 D18 -1.18656 0.00887 0.00000 0.00676 0.00675 -1.17981 D19 2.95373 -0.00075 0.00000 -0.00192 -0.00189 2.95183 D20 2.97798 -0.00231 0.00000 -0.00358 -0.00350 2.97448 D21 0.90783 0.00827 0.00000 0.00532 0.00536 0.91320 D22 -1.23506 -0.00135 0.00000 -0.00336 -0.00328 -1.23834 D23 -1.21081 -0.01774 0.00000 -0.01231 -0.01233 -1.22314 D24 3.00223 -0.00716 0.00000 -0.00340 -0.00346 2.99877 D25 0.85933 -0.01678 0.00000 -0.01208 -0.01210 0.84723 D26 -0.88319 -0.01155 0.00000 -0.00544 -0.00564 -0.88883 D27 -2.58407 0.00122 0.00000 -0.00348 -0.00337 -2.58744 D28 0.55753 0.06254 0.00000 0.02680 0.02756 0.58509 D29 -2.97759 -0.01914 0.00000 -0.00867 -0.00892 -2.98651 D30 1.60472 -0.00636 0.00000 -0.00671 -0.00665 1.59807 D31 -1.53687 0.05496 0.00000 0.02357 0.02428 -1.51259 D32 1.21120 -0.01164 0.00000 -0.00631 -0.00643 1.20477 D33 -0.48967 0.00114 0.00000 -0.00434 -0.00417 -0.49384 D34 2.65192 0.06246 0.00000 0.02594 0.02677 2.67869 D35 -0.88328 0.00124 0.00000 0.00210 0.00207 -0.88120 D36 1.18693 -0.00888 0.00000 -0.00672 -0.00670 1.18022 D37 -2.95348 0.00021 0.00000 0.00183 0.00180 -2.95168 D38 -2.97767 0.00162 0.00000 0.00343 0.00335 -2.97432 D39 -0.90747 -0.00850 0.00000 -0.00539 -0.00543 -0.91290 D40 1.23531 0.00059 0.00000 0.00316 0.00308 1.23839 D41 1.21112 0.01788 0.00000 0.01229 0.01230 1.22342 D42 -3.00186 0.00776 0.00000 0.00347 0.00352 -2.99834 D43 -0.85908 0.01686 0.00000 0.01202 0.01203 -0.84705 D44 0.88350 0.01891 0.00000 0.00791 0.00810 0.89160 D45 2.63200 -0.00451 0.00000 0.00242 0.00232 2.63432 D46 -0.50959 -0.07292 0.00000 -0.02953 -0.03028 -0.53988 D47 2.97789 0.02722 0.00000 0.01115 0.01138 2.98927 D48 -1.55679 0.00381 0.00000 0.00565 0.00559 -1.55120 D49 1.58480 -0.06461 0.00000 -0.02630 -0.02701 1.55779 D50 -1.21090 0.01927 0.00000 0.00874 0.00885 -1.20205 D51 0.53760 -0.00414 0.00000 0.00325 0.00307 0.54067 D52 -2.60399 -0.07256 0.00000 -0.02870 -0.02954 -2.63353 D53 -0.00019 -0.00026 0.00000 -0.00012 -0.00012 -0.00031 D54 -2.07039 -0.00272 0.00000 -0.00197 -0.00195 -2.07234 D55 2.07001 0.00815 0.00000 0.00693 0.00691 2.07692 D56 2.06996 0.00216 0.00000 0.00177 0.00174 2.07170 D57 -0.00024 -0.00030 0.00000 -0.00009 -0.00009 -0.00033 D58 -2.14303 0.01057 0.00000 0.00882 0.00877 -2.13425 D59 -2.07033 -0.00819 0.00000 -0.00700 -0.00698 -2.07731 D60 2.14265 -0.01065 0.00000 -0.00886 -0.00881 2.13384 D61 -0.00013 0.00022 0.00000 0.00005 0.00005 -0.00008 D62 -0.00019 -0.00407 0.00000 -0.00150 -0.00149 -0.00168 D63 -2.12062 -0.01006 0.00000 -0.00667 -0.00664 -2.12726 D64 2.05471 -0.00581 0.00000 0.00361 0.00329 2.05800 D65 2.10854 0.00724 0.00000 0.00568 0.00566 2.11420 D66 -0.01189 0.00125 0.00000 0.00051 0.00051 -0.01138 D67 -2.11974 0.00550 0.00000 0.01078 0.01044 -2.10930 D68 -2.06097 -0.00732 0.00000 -0.00535 -0.00504 -2.06601 D69 2.10178 -0.01331 0.00000 -0.01052 -0.01019 2.09159 D70 -0.00607 -0.00906 0.00000 -0.00024 -0.00026 -0.00633 D71 -1.09912 -0.04440 0.00000 -0.03015 -0.03014 -1.12926 D72 0.62271 -0.03338 0.00000 -0.02993 -0.02960 0.59311 D73 2.04247 0.01692 0.00000 0.00013 0.00059 2.04306 D74 1.11202 0.04310 0.00000 0.02970 0.02968 1.14171 D75 -0.58727 0.02510 0.00000 0.02806 0.02768 -0.55959 D76 -2.02957 -0.02532 0.00000 -0.00225 -0.00270 -2.03227 D77 -0.78904 -0.00343 0.00000 -0.00444 -0.00463 -0.79366 D78 1.15259 0.01822 0.00000 0.02281 0.02290 1.17549 D79 -2.73066 -0.01301 0.00000 -0.02042 -0.02010 -2.75077 D80 0.78140 0.00768 0.00000 0.00591 0.00600 0.78741 D81 -1.16022 -0.02125 0.00000 -0.02628 -0.02617 -1.18640 D82 2.72303 0.01872 0.00000 0.02449 0.02400 2.74703 Item Value Threshold Converged? Maximum Force 0.499869 0.000450 NO RMS Force 0.062576 0.000300 NO Maximum Displacement 0.138808 0.001800 NO RMS Displacement 0.030313 0.001200 NO Predicted change in Energy=-1.966084D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007472 3.411978 -1.697137 2 6 0 -3.035817 4.087884 -0.527119 3 1 0 -2.122319 4.367536 -0.041530 4 1 0 -2.071157 3.150759 -2.148299 5 6 0 -4.320482 3.004195 -2.379290 6 1 0 -4.105015 2.467683 -3.287690 7 6 0 -4.381047 4.447274 0.117862 8 1 0 -4.210794 4.969785 1.043855 9 6 0 -5.118473 2.100349 -1.427478 10 6 0 -5.162960 3.154279 0.395850 11 1 0 -4.619338 1.162268 -1.290724 12 1 0 -6.115020 1.952402 -1.792357 13 1 0 -4.679358 2.577699 1.158424 14 1 0 -6.175162 3.375314 0.669150 15 6 0 -5.142116 4.250059 -2.722420 16 6 0 -5.186989 5.351261 -0.819901 17 1 0 -6.209613 4.212675 -2.717685 18 1 0 -6.254915 5.337214 -0.799113 19 8 0 -4.486508 5.441502 -3.082370 20 8 0 -4.518242 6.231958 -1.684503 21 6 0 -3.759576 6.281987 -2.660200 22 1 0 -2.755281 5.930580 -2.449963 23 1 0 -3.826491 7.216298 -3.202660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351515 0.000000 3 H 2.106566 1.071672 0.000000 4 H 1.071666 2.106418 2.433442 0.000000 5 C 1.534801 2.501056 3.486508 2.265899 0.000000 6 H 2.150850 3.374757 4.251832 2.429276 1.076783 7 C 2.500553 1.534537 2.265748 3.485976 2.884773 8 H 3.374578 2.150878 2.429504 4.251676 3.948860 9 C 2.499883 3.016355 4.004738 3.302889 1.536123 10 C 3.015482 2.499646 3.302846 4.003992 2.904083 11 H 2.797227 3.413189 4.250804 3.344062 2.160321 12 H 3.434573 3.955073 4.983967 4.232680 2.161280 13 H 3.412543 2.796952 3.343928 4.250356 3.581356 14 H 3.954102 3.434284 4.232624 4.983102 3.587556 15 C 2.512029 3.046661 4.039820 3.311927 1.531338 16 C 3.046417 2.511849 3.311462 4.039215 2.948092 17 H 3.454901 3.858384 4.887919 4.310299 2.267984 18 H 3.880576 3.463726 4.311909 4.909656 3.417889 19 O 2.867993 3.235133 3.998686 3.457442 2.542115 20 O 3.199199 2.852047 3.451938 3.961959 3.307611 21 C 3.119311 3.144511 3.633615 3.594077 3.337281 22 H 2.640778 2.677977 2.940118 2.878616 3.319424 23 H 4.172559 4.191737 4.583927 4.552085 4.320159 6 7 8 9 10 6 H 0.000000 7 C 3.948766 0.000000 8 H 5.003397 1.076785 0.000000 9 C 2.149981 2.905156 3.894230 0.000000 10 C 3.893472 1.536393 2.150022 2.106483 0.000000 11 H 2.440596 3.582201 4.484902 1.071369 2.666114 12 H 2.557666 3.588870 4.557935 1.071509 2.671923 13 H 4.484407 2.160340 2.440236 2.666003 1.071371 14 H 4.556960 2.161450 2.557633 2.671699 1.071495 15 C 2.138216 2.947088 3.945909 2.509719 3.305265 16 C 3.946602 1.531710 2.138239 3.307911 2.511047 17 H 2.792710 3.382162 4.326393 2.705022 3.451056 18 H 4.364549 2.268087 2.776683 3.487641 2.717629 19 O 3.005210 3.352774 4.162242 3.781713 4.217462 20 O 4.112265 2.540165 3.021844 4.182886 3.770363 21 C 3.880977 3.386743 3.955438 4.566432 4.592547 22 H 3.809885 3.381869 3.904921 4.615282 4.647948 23 H 4.757536 4.359002 4.819481 5.567174 5.588866 11 12 13 14 15 11 H 0.000000 12 H 1.764373 0.000000 13 H 2.829377 3.340543 0.000000 14 H 3.340549 2.843820 1.764372 0.000000 15 C 3.443472 2.662854 4.251104 3.651728 0.000000 16 C 4.253418 3.655018 3.444431 2.664231 2.198691 17 H 3.724268 2.444180 4.476500 3.488985 1.068162 18 H 4.510761 3.530305 3.732191 2.451777 2.473730 19 O 4.641064 4.060789 5.120829 4.603758 1.406741 20 O 5.085965 4.569019 4.632688 4.055303 2.322588 21 C 5.369001 5.004656 5.399040 5.036703 2.458459 22 H 5.249318 5.248448 5.288133 5.287140 2.931786 23 H 6.398077 5.910578 6.423631 5.938041 3.280256 16 17 18 19 20 16 C 0.000000 17 H 2.437975 0.000000 18 H 1.068220 2.224311 0.000000 19 O 2.370144 2.147580 2.889879 0.000000 20 O 1.403705 2.829435 2.144881 1.606194 0.000000 21 C 2.508079 3.207497 3.253146 1.188727 1.236957 22 H 2.984279 3.867206 3.914694 1.906904 1.945454 23 H 3.317659 3.864741 3.899390 1.897365 1.937072 21 22 23 21 C 0.000000 22 H 1.084571 0.000000 23 H 1.082441 1.834970 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 0.534833 0.683735 1.438810 2 6 0 0.563265 -0.667464 1.445595 3 1 0 0.466505 -1.206076 2.367015 4 1 0 0.415059 1.226792 2.354894 5 6 0 0.686968 1.447418 0.116214 6 1 0 0.652025 2.507116 0.304041 7 6 0 0.747230 -1.436689 0.130584 8 1 0 0.757537 -2.495109 0.328343 9 6 0 2.037861 1.083860 -0.518285 10 6 0 2.081682 -1.022142 -0.508079 11 1 0 2.846758 1.465151 0.071744 12 1 0 2.094317 1.449052 -1.524059 13 1 0 2.905856 -1.363576 0.085214 14 1 0 2.153403 -1.394121 -1.510371 15 6 0 -0.451383 1.075343 -0.838099 16 6 0 -0.407114 -1.122869 -0.826047 17 1 0 -0.291066 1.065620 -1.894116 18 1 0 -0.258361 -1.158425 -1.883262 19 8 0 -1.726578 0.780545 -0.322449 20 8 0 -1.678340 -0.824881 -0.310708 21 6 0 -2.310747 0.000929 0.358740 22 1 0 -2.022754 0.027043 1.404050 23 1 0 -3.375503 -0.021497 0.165168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8966668 1.1790712 1.0338307 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0903321694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000450 0.000169 0.000378 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.301692133290 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0080 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 -0.015484367 0.006531282 0.016184292 2 6 -0.014805731 -0.010978400 -0.014330373 3 1 0.001039015 0.004191991 0.007032293 4 1 0.001403127 -0.004016650 -0.007021804 5 6 0.003544183 0.029242049 0.021501261 6 1 0.004015998 -0.010437533 -0.016931416 7 6 0.004977191 -0.005047130 -0.035794415 8 1 0.003140081 0.009660872 0.017578585 9 6 0.007515301 0.051782450 0.050650283 10 6 0.010396863 -0.017862797 -0.069732508 11 1 0.001928818 -0.001842601 0.014689141 12 1 -0.009682327 0.002656766 0.011581709 13 1 0.002405409 -0.013580579 -0.005644650 14 1 -0.009135175 -0.008910384 -0.008412162 15 6 0.037491058 0.022094152 0.049884461 16 6 0.047874733 -0.028286092 -0.053845484 17 1 0.003947187 0.010235843 -0.017007892 18 1 0.003760167 0.018546061 -0.001858755 19 8 -0.195066724 -0.316791942 -0.316073685 20 8 -0.163132897 0.122814253 0.386098733 21 6 0.240200838 0.114447315 -0.019788887 22 1 0.033417529 0.003077910 0.001600116 23 1 0.000249724 0.022473164 -0.010358841 ------------------------------------------------------------------- Cartesian Forces: Max 0.386098733 RMS 0.087589943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.310117659 RMS 0.041488427 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= -1.90D-01 DEPred=-1.97D-01 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 5.0454D-01 9.6363D-01 Trust test= 9.64D-01 RLast= 3.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05926866 RMS(Int)= 0.00588954 Iteration 2 RMS(Cart)= 0.00401848 RMS(Int)= 0.00171257 Iteration 3 RMS(Cart)= 0.00004475 RMS(Int)= 0.00171210 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00171210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55399 -0.00563 -0.01393 0.00000 -0.01227 2.54173 R2 2.02516 0.00516 0.00630 0.00000 0.00630 2.03145 R3 2.90035 -0.00937 -0.01965 0.00000 -0.01881 2.88154 R4 2.02517 0.00517 0.00632 0.00000 0.00632 2.03149 R5 2.89985 -0.01097 -0.02065 0.00000 -0.01982 2.88003 R6 2.03482 0.02029 0.02564 0.00000 0.02564 2.06046 R7 2.90285 -0.01166 -0.01465 0.00000 -0.01513 2.88772 R8 2.89381 -0.01829 -0.03274 0.00000 -0.03274 2.86107 R9 2.03483 0.02030 0.02564 0.00000 0.02564 2.06047 R10 2.90336 -0.01013 -0.01363 0.00000 -0.01406 2.88930 R11 2.89451 -0.01636 -0.03133 0.00000 -0.03133 2.86318 R12 3.98068 -0.10969 -0.16945 0.00000 -0.17110 3.80958 R13 2.02459 0.00439 0.00517 0.00000 0.00517 2.02977 R14 2.02486 0.00469 0.00570 0.00000 0.00570 2.03056 R15 2.02460 0.00438 0.00518 0.00000 0.00518 2.02978 R16 2.02483 0.00465 0.00565 0.00000 0.00565 2.03048 R17 4.15492 0.10855 0.18048 0.00000 0.18678 4.34170 R18 2.01853 -0.00438 -0.00695 0.00000 -0.00695 2.01159 R19 2.65836 -0.08388 -0.08790 0.00000 -0.08855 2.56981 R20 2.01864 -0.00404 -0.00673 0.00000 -0.00673 2.01192 R21 2.65262 -0.08035 -0.09938 0.00000 -0.10034 2.55228 R22 2.24637 0.31012 0.25344 0.00000 0.24894 2.49531 R23 2.33751 0.25500 0.25449 0.00000 0.24981 2.58732 R24 2.04954 0.03026 0.05507 0.00000 0.05507 2.10461 R25 2.04552 0.02457 0.04702 0.00000 0.04702 2.09254 A1 2.09981 0.00719 0.01083 0.00000 0.01071 2.11052 A2 2.09405 -0.00167 -0.00069 0.00000 -0.00075 2.09330 A3 2.08928 -0.00562 -0.01022 0.00000 -0.01030 2.07899 A4 2.10005 0.00793 0.01131 0.00000 0.01120 2.11125 A5 2.09368 -0.00309 -0.00144 0.00000 -0.00150 2.09217 A6 2.08942 -0.00494 -0.00995 0.00000 -0.01002 2.07940 A7 1.91362 0.00641 0.00598 0.00000 0.00688 1.92050 A8 1.90218 -0.01150 -0.01691 0.00000 -0.01767 1.88450 A9 1.92031 0.00991 0.01935 0.00000 0.01939 1.93970 A10 1.91082 -0.00370 0.00036 0.00000 -0.00036 1.91045 A11 1.90043 -0.01389 -0.02040 0.00000 -0.02110 1.87933 A12 1.91646 0.01281 0.01165 0.00000 0.01303 1.92948 A13 1.91398 0.00737 0.00670 0.00000 0.00763 1.92161 A14 1.90191 -0.01240 -0.01745 0.00000 -0.01822 1.88368 A15 1.92000 0.00978 0.01874 0.00000 0.01866 1.93866 A16 1.91054 -0.00432 -0.00018 0.00000 -0.00094 1.90960 A17 1.90002 -0.01481 -0.02124 0.00000 -0.02195 1.87807 A18 1.91737 0.01443 0.01347 0.00000 0.01501 1.93238 A19 1.82648 0.01448 0.02373 0.00000 0.02473 1.85121 A20 1.93078 0.00168 0.00362 0.00000 0.00375 1.93453 A21 1.93198 0.00250 0.00602 0.00000 0.00589 1.93787 A22 1.91499 -0.01480 -0.02797 0.00000 -0.02828 1.88671 A23 1.92218 -0.00869 -0.01359 0.00000 -0.01437 1.90781 A24 1.93463 0.00486 0.00834 0.00000 0.00794 1.94258 A25 1.82730 0.01666 0.02493 0.00000 0.02601 1.85331 A26 1.93048 0.00076 0.00308 0.00000 0.00317 1.93364 A27 1.93190 0.00221 0.00594 0.00000 0.00584 1.93774 A28 1.91485 -0.01515 -0.02817 0.00000 -0.02849 1.88636 A29 1.92191 -0.00959 -0.01406 0.00000 -0.01489 1.90701 A30 1.93465 0.00520 0.00846 0.00000 0.00807 1.94272 A31 1.79726 -0.02156 -0.03540 0.00000 -0.03654 1.76072 A32 2.10220 0.01131 0.01561 0.00000 0.01586 2.11806 A33 2.09017 -0.00772 -0.00844 0.00000 -0.00938 2.08079 A34 1.56409 0.00133 0.01034 0.00000 0.01010 1.57419 A35 1.37630 0.05884 0.07491 0.00000 0.08060 1.45690 A36 2.09040 -0.00484 -0.00800 0.00000 -0.01003 2.08036 A37 1.79613 -0.02401 -0.03722 0.00000 -0.03831 1.75783 A38 2.10174 0.01030 0.01470 0.00000 0.01474 2.11649 A39 2.09060 -0.01235 -0.00759 0.00000 -0.00831 2.08229 A40 1.60146 -0.00369 0.00574 0.00000 0.00557 1.60702 A41 1.34030 0.07171 0.08438 0.00000 0.08993 1.43023 A42 2.09038 0.00058 -0.00802 0.00000 -0.01036 2.08002 A43 2.48645 -0.11779 -0.19936 0.00000 -0.19509 2.29136 A44 2.50382 -0.11083 -0.20139 0.00000 -0.19694 2.30688 A45 1.44695 0.06327 0.18299 0.00000 0.17898 1.62593 A46 1.98889 -0.00052 -0.00990 0.00000 -0.01234 1.97655 A47 1.97633 -0.01583 -0.03502 0.00000 -0.03471 1.94162 A48 1.98442 -0.00544 -0.01883 0.00000 -0.02225 1.96217 A49 1.97392 -0.01811 -0.03984 0.00000 -0.04041 1.93351 A50 2.01978 -0.00635 -0.02334 0.00000 -0.02712 1.99266 D1 -0.00026 -0.00078 -0.00052 0.00000 -0.00055 -0.00081 D2 -3.13244 0.01194 0.01830 0.00000 0.01947 -3.11297 D3 3.13185 -0.01357 -0.01948 0.00000 -0.02073 3.11112 D4 -0.00033 -0.00085 -0.00065 0.00000 -0.00071 -0.00103 D5 -3.12987 0.01665 0.02385 0.00000 0.02531 -3.10455 D6 -1.03860 0.00899 0.01760 0.00000 0.01823 -1.02036 D7 1.06364 0.02362 0.03329 0.00000 0.03493 1.09857 D8 0.00230 0.00401 0.00501 0.00000 0.00561 0.00791 D9 2.09357 -0.00365 -0.00124 0.00000 -0.00147 2.09211 D10 -2.08737 0.01098 0.01444 0.00000 0.01523 -2.07215 D11 3.12935 -0.01773 -0.02444 0.00000 -0.02590 3.10345 D12 1.03836 -0.00934 -0.01762 0.00000 -0.01822 1.02014 D13 -1.06464 -0.02532 -0.03483 0.00000 -0.03656 -1.10120 D14 -0.00289 -0.00516 -0.00572 0.00000 -0.00636 -0.00925 D15 -2.09388 0.00323 0.00109 0.00000 0.00132 -2.09255 D16 2.08631 -0.01275 -0.01612 0.00000 -0.01701 2.06930 D17 0.88147 -0.00009 -0.00423 0.00000 -0.00405 0.87742 D18 -1.17981 0.00832 0.01350 0.00000 0.01342 -1.16640 D19 2.95183 -0.00081 -0.00379 0.00000 -0.00363 2.94820 D20 2.97448 -0.00147 -0.00700 0.00000 -0.00651 2.96797 D21 0.91320 0.00694 0.01073 0.00000 0.01095 0.92415 D22 -1.23834 -0.00218 -0.00656 0.00000 -0.00610 -1.24444 D23 -1.22314 -0.01295 -0.02465 0.00000 -0.02470 -1.24784 D24 2.99877 -0.00454 -0.00692 0.00000 -0.00724 2.99153 D25 0.84723 -0.01366 -0.02421 0.00000 -0.02428 0.82294 D26 -0.88883 -0.00930 -0.01128 0.00000 -0.01236 -0.90120 D27 -2.58744 -0.00096 -0.00674 0.00000 -0.00604 -2.59348 D28 0.58509 0.04600 0.05512 0.00000 0.05943 0.64452 D29 -2.98651 -0.01456 -0.01784 0.00000 -0.01923 -3.00573 D30 1.59807 -0.00621 -0.01330 0.00000 -0.01290 1.58517 D31 -1.51259 0.04074 0.04857 0.00000 0.05257 -1.46002 D32 1.20477 -0.00925 -0.01287 0.00000 -0.01356 1.19121 D33 -0.49384 -0.00090 -0.00833 0.00000 -0.00724 -0.50108 D34 2.67869 0.04605 0.05354 0.00000 0.05823 2.73692 D35 -0.88120 -0.00022 0.00415 0.00000 0.00398 -0.87722 D36 1.18022 -0.00826 -0.01341 0.00000 -0.01329 1.16693 D37 -2.95168 0.00045 0.00360 0.00000 0.00346 -2.94822 D38 -2.97432 0.00091 0.00670 0.00000 0.00620 -2.96812 D39 -0.91290 -0.00714 -0.01085 0.00000 -0.01108 -0.92397 D40 1.23839 0.00158 0.00616 0.00000 0.00567 1.24406 D41 1.22342 0.01292 0.02460 0.00000 0.02459 1.24801 D42 -2.99834 0.00487 0.00705 0.00000 0.00732 -2.99103 D43 -0.84705 0.01358 0.02406 0.00000 0.02406 -0.82299 D44 0.89160 0.01470 0.01620 0.00000 0.01721 0.90881 D45 2.63432 -0.00157 0.00464 0.00000 0.00399 2.63830 D46 -0.53988 -0.05366 -0.06056 0.00000 -0.06479 -0.60467 D47 2.98927 0.02048 0.02275 0.00000 0.02401 3.01328 D48 -1.55120 0.00421 0.01119 0.00000 0.01079 -1.54041 D49 1.55779 -0.04788 -0.05401 0.00000 -0.05799 1.49981 D50 -1.20205 0.01481 0.01769 0.00000 0.01826 -1.18379 D51 0.54067 -0.00146 0.00613 0.00000 0.00503 0.54570 D52 -2.63353 -0.05356 -0.05907 0.00000 -0.06374 -2.69727 D53 -0.00031 -0.00028 -0.00025 0.00000 -0.00029 -0.00060 D54 -2.07234 -0.00286 -0.00390 0.00000 -0.00376 -2.07610 D55 2.07692 0.00690 0.01381 0.00000 0.01362 2.09055 D56 2.07170 0.00236 0.00349 0.00000 0.00331 2.07501 D57 -0.00033 -0.00022 -0.00017 0.00000 -0.00017 -0.00050 D58 -2.13425 0.00954 0.01754 0.00000 0.01722 -2.11704 D59 -2.07731 -0.00703 -0.01396 0.00000 -0.01382 -2.09113 D60 2.13384 -0.00961 -0.01762 0.00000 -0.01729 2.11655 D61 -0.00008 0.00015 0.00010 0.00000 0.00009 0.00001 D62 -0.00168 -0.00295 -0.00298 0.00000 -0.00289 -0.00457 D63 -2.12726 -0.00833 -0.01328 0.00000 -0.01313 -2.14038 D64 2.05800 -0.00262 0.00658 0.00000 0.00472 2.06272 D65 2.11420 0.00626 0.01132 0.00000 0.01125 2.12546 D66 -0.01138 0.00088 0.00102 0.00000 0.00102 -0.01035 D67 -2.10930 0.00659 0.02088 0.00000 0.01887 -2.09043 D68 -2.06601 -0.00630 -0.01008 0.00000 -0.00814 -2.07416 D69 2.09159 -0.01169 -0.02038 0.00000 -0.01837 2.07322 D70 -0.00633 -0.00597 -0.00052 0.00000 -0.00053 -0.00686 D71 -1.12926 -0.03469 -0.06027 0.00000 -0.05971 -1.18896 D72 0.59311 -0.02652 -0.05919 0.00000 -0.05693 0.53618 D73 2.04306 0.01166 0.00118 0.00000 0.00387 2.04693 D74 1.14171 0.03303 0.05937 0.00000 0.05884 1.20054 D75 -0.55959 0.01979 0.05536 0.00000 0.05298 -0.50661 D76 -2.03227 -0.01853 -0.00541 0.00000 -0.00801 -2.04029 D77 -0.79366 -0.00550 -0.00926 0.00000 -0.01040 -0.80406 D78 1.17549 0.01570 0.04579 0.00000 0.04630 1.22179 D79 -2.75077 -0.01125 -0.04020 0.00000 -0.03858 -2.78935 D80 0.78741 0.00737 0.01201 0.00000 0.01260 0.80001 D81 -1.18640 -0.01861 -0.05235 0.00000 -0.05162 -1.23802 D82 2.74703 0.01535 0.04801 0.00000 0.04528 2.79231 Item Value Threshold Converged? Maximum Force 0.310118 0.000450 NO RMS Force 0.041488 0.000300 NO Maximum Displacement 0.290590 0.001800 NO RMS Displacement 0.061558 0.001200 NO Predicted change in Energy=-1.755628D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.025712 3.449041 -1.716949 2 6 0 -3.053061 4.122347 -0.552905 3 1 0 -2.142708 4.404513 -0.055611 4 1 0 -2.092493 3.178422 -2.176827 5 6 0 -4.330931 3.025688 -2.382027 6 1 0 -4.121119 2.461494 -3.291161 7 6 0 -4.389386 4.461102 0.096863 8 1 0 -4.225666 4.970659 1.046822 9 6 0 -5.095819 2.140684 -1.398742 10 6 0 -5.137445 3.150990 0.345269 11 1 0 -4.577391 1.214256 -1.235426 12 1 0 -6.102117 1.970841 -1.735086 13 1 0 -4.633174 2.558547 1.085834 14 1 0 -6.158644 3.336861 0.622985 15 6 0 -5.161793 4.230413 -2.770013 16 6 0 -5.204978 5.385237 -0.784274 17 1 0 -6.225552 4.191394 -2.774637 18 1 0 -6.269283 5.376951 -0.757986 19 8 0 -4.537000 5.348209 -3.227669 20 8 0 -4.572020 6.315993 -1.530730 21 6 0 -3.748913 6.216325 -2.620288 22 1 0 -2.750159 5.797082 -2.361283 23 1 0 -3.708779 7.175889 -3.171460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345023 0.000000 3 H 2.110134 1.075016 0.000000 4 H 1.074998 2.109694 2.450587 0.000000 5 C 1.524845 2.486222 3.478748 2.253006 0.000000 6 H 2.157153 3.375978 4.261245 2.423024 1.090348 7 C 2.484711 1.524047 2.252557 3.477161 2.865087 8 H 3.375446 2.157258 2.423756 4.260804 3.943475 9 C 2.469492 2.969055 3.955981 3.271434 1.528114 10 C 2.966647 2.468787 3.271158 3.953917 2.846807 11 H 2.762939 3.353567 4.182987 3.304376 2.157943 12 H 3.413161 3.914495 4.941691 4.210756 2.160633 13 H 3.351493 2.761828 3.303469 4.181419 3.512212 14 H 3.911922 3.412382 4.210477 4.939396 3.530929 15 C 2.506457 3.061699 4.063639 3.298356 1.514011 16 C 3.060709 2.505828 3.297009 4.061625 2.980645 17 H 3.450909 3.873702 4.910004 4.297170 2.258895 18 H 3.893225 3.458348 4.297392 4.928713 3.452992 19 O 2.858865 3.295327 4.084745 3.433345 2.480259 20 O 3.262692 2.841736 3.425096 4.050907 3.407190 21 C 2.999484 3.023744 3.527056 3.488443 3.252027 22 H 2.450387 2.483288 2.761226 2.706276 3.190595 23 H 4.058520 4.075649 4.454393 4.425089 4.270181 6 7 8 9 10 6 H 0.000000 7 C 3.943235 0.000000 8 H 5.012477 1.090355 0.000000 9 C 2.152721 2.849600 3.840144 0.000000 10 C 3.838221 1.528951 2.152838 2.015943 0.000000 11 H 2.447414 3.514590 4.409413 1.074108 2.561873 12 H 2.566410 3.534244 4.500998 1.074528 2.578996 13 H 4.407914 2.158057 2.446604 2.561595 1.074112 14 H 4.498701 2.161248 2.566191 2.578336 1.074486 15 C 2.117468 2.978055 3.999066 2.500341 3.297079 16 C 4.000938 1.515131 2.117508 3.304030 2.504454 17 H 2.772722 3.419029 4.382961 2.715658 3.464135 18 H 4.419442 2.259106 2.756587 3.501572 2.730042 19 O 2.917210 3.444018 4.302411 3.734364 4.237238 20 O 4.261407 2.474477 2.928081 4.210106 3.722408 21 C 3.832409 3.297564 3.902137 4.462867 4.485402 22 H 3.724292 3.242591 3.804639 4.449478 4.475083 23 H 4.733906 4.302933 4.787913 5.515406 5.532475 11 12 13 14 15 11 H 0.000000 12 H 1.773942 0.000000 13 H 2.682998 3.234314 0.000000 14 H 3.234115 2.725748 1.773996 0.000000 15 C 3.434194 2.657245 4.235816 3.647545 0.000000 16 C 4.241991 3.656091 3.437215 2.661898 2.297530 17 H 3.734830 2.454946 4.483871 3.504074 1.064485 18 H 4.518680 3.547429 3.744319 2.466026 2.566971 19 O 4.589143 4.010488 5.137876 4.637109 1.359883 20 O 5.110279 4.611215 4.579143 4.003884 2.496658 21 C 5.255941 4.934094 5.281723 4.961546 2.441822 22 H 5.060496 5.125218 5.090823 5.155222 2.904735 23 H 6.328015 5.906248 6.348142 5.927714 3.308812 16 17 18 19 20 16 C 0.000000 17 H 2.535424 0.000000 18 H 1.064661 2.339730 0.000000 19 O 2.533326 2.096346 3.016780 0.000000 20 O 1.350607 2.965703 2.087974 1.953825 0.000000 21 C 2.486319 3.202798 3.244223 1.320461 1.369152 22 H 2.946644 3.850643 3.889898 2.035905 2.068397 23 H 3.338219 3.924134 3.951863 2.007367 2.043674 21 22 23 21 C 0.000000 22 H 1.113713 0.000000 23 H 1.107323 1.864523 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 0.512887 0.677370 1.424445 2 6 0 0.538632 -0.667400 1.428832 3 1 0 0.453269 -1.219262 2.347429 4 1 0 0.405578 1.230849 2.339741 5 6 0 0.675833 1.437330 0.112553 6 1 0 0.667729 2.511489 0.299573 7 6 0 0.729342 -1.427244 0.121550 8 1 0 0.763970 -2.500046 0.313308 9 6 0 2.017193 1.037423 -0.500605 10 6 0 2.054529 -0.978165 -0.494808 11 1 0 2.833195 1.388040 0.103479 12 1 0 2.099836 1.391422 -1.511775 13 1 0 2.883284 -1.294480 0.110853 14 1 0 2.150355 -1.333847 -1.504178 15 6 0 -0.458081 1.128267 -0.841882 16 6 0 -0.419852 -1.168921 -0.831469 17 1 0 -0.310656 1.129556 -1.896108 18 1 0 -0.282710 -1.209988 -1.886461 19 8 0 -1.713133 0.955044 -0.347796 20 8 0 -1.664412 -0.998135 -0.335445 21 6 0 -2.227829 0.003279 0.409073 22 1 0 -1.847470 0.019999 1.455689 23 1 0 -3.331939 -0.020646 0.328238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8356229 1.2092365 1.0364390 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5516916608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000970 -0.000936 0.000702 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.954915666948E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0025 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 -0.007848831 0.001899437 0.009658317 2 6 -0.007448434 -0.007471213 -0.006896749 3 1 0.000788060 0.003695206 0.005496621 4 1 0.001076011 -0.003022184 -0.005854465 5 6 0.004472314 0.015660596 0.012968929 6 1 0.003995251 -0.008881398 -0.011684983 7 6 0.005075492 -0.004487832 -0.019381593 8 1 0.003352172 0.005841290 0.013622734 9 6 0.001977065 0.048511804 0.059471349 10 6 0.005015004 -0.027025438 -0.071451521 11 1 0.001145797 -0.002123543 0.011769901 12 1 -0.007906827 0.001440668 0.009946623 13 1 0.001508314 -0.011211089 -0.003965854 14 1 -0.007449574 -0.008029581 -0.006477134 15 6 0.026967131 0.022976800 0.060419014 16 6 0.032333335 -0.040606318 -0.055288037 17 1 -0.000352473 0.006542224 -0.014592464 18 1 -0.001049431 0.014306315 0.000622729 19 8 -0.064936333 -0.085486676 -0.129500589 20 8 -0.047342823 0.073984010 0.118359180 21 6 0.060565944 -0.000595260 0.021584117 22 1 0.001666193 0.005331139 -0.000948164 23 1 -0.005603355 -0.001248955 0.002122037 ------------------------------------------------------------------- Cartesian Forces: Max 0.129500589 RMS 0.033929580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097620392 RMS 0.015787746 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 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.00251. Iteration 1 RMS(Cart)= 0.06114944 RMS(Int)= 0.00532790 Iteration 2 RMS(Cart)= 0.00369680 RMS(Int)= 0.00215554 Iteration 3 RMS(Cart)= 0.00004237 RMS(Int)= 0.00215535 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00215535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54173 -0.00743 -0.01230 0.00000 -0.01010 2.53162 R2 2.03145 0.00420 0.00631 0.00000 0.00631 2.03776 R3 2.88154 -0.00780 -0.01886 0.00000 -0.01777 2.86377 R4 2.03149 0.00418 0.00634 0.00000 0.00634 2.03782 R5 2.88003 -0.00846 -0.01987 0.00000 -0.01878 2.86125 R6 2.06046 0.01511 0.02570 0.00000 0.02570 2.08616 R7 2.88772 -0.00043 -0.01517 0.00000 -0.01577 2.87194 R8 2.86107 -0.00265 -0.03283 0.00000 -0.03290 2.82816 R9 2.06047 0.01510 0.02571 0.00000 0.02571 2.08618 R10 2.88930 -0.00007 -0.01410 0.00000 -0.01462 2.87468 R11 2.86318 -0.00177 -0.03141 0.00000 -0.03143 2.83175 R12 3.80958 -0.09762 -0.17153 0.00000 -0.17338 3.63620 R13 2.02977 0.00417 0.00519 0.00000 0.00519 2.03496 R14 2.03056 0.00406 0.00572 0.00000 0.00572 2.03628 R15 2.02978 0.00416 0.00519 0.00000 0.00519 2.03497 R16 2.03048 0.00402 0.00567 0.00000 0.00567 2.03615 R17 4.34170 0.01341 0.18725 0.00000 0.19469 4.53639 R18 2.01159 0.00018 -0.00697 0.00000 -0.00697 2.00462 R19 2.56981 -0.02891 -0.08877 0.00000 -0.08884 2.48097 R20 2.01192 0.00095 -0.00674 0.00000 -0.00674 2.00518 R21 2.55228 -0.02522 -0.10059 0.00000 -0.10107 2.45121 R22 2.49531 0.08702 0.24957 0.00000 0.24363 2.73894 R23 2.58732 0.06002 0.25044 0.00000 0.24419 2.83151 R24 2.10461 -0.00073 0.05521 0.00000 0.05521 2.15982 R25 2.09254 -0.00234 0.04714 0.00000 0.04714 2.13968 A1 2.11052 0.00738 0.01074 0.00000 0.01053 2.12105 A2 2.09330 -0.00459 -0.00075 0.00000 -0.00082 2.09248 A3 2.07899 -0.00294 -0.01032 0.00000 -0.01045 2.06854 A4 2.11125 0.00770 0.01122 0.00000 0.01100 2.12225 A5 2.09217 -0.00527 -0.00151 0.00000 -0.00156 2.09062 A6 2.07940 -0.00257 -0.01005 0.00000 -0.01017 2.06923 A7 1.92050 -0.00022 0.00690 0.00000 0.00797 1.92848 A8 1.88450 -0.00491 -0.01772 0.00000 -0.01874 1.86576 A9 1.93970 0.00894 0.01944 0.00000 0.01957 1.95927 A10 1.91045 0.00090 -0.00037 0.00000 -0.00113 1.90932 A11 1.87933 -0.00481 -0.02115 0.00000 -0.02194 1.85740 A12 1.92948 0.00013 0.01306 0.00000 0.01459 1.94408 A13 1.92161 0.00026 0.00765 0.00000 0.00876 1.93037 A14 1.88368 -0.00515 -0.01827 0.00000 -0.01932 1.86437 A15 1.93866 0.00862 0.01870 0.00000 0.01869 1.95735 A16 1.90960 0.00052 -0.00095 0.00000 -0.00175 1.90785 A17 1.87807 -0.00514 -0.02200 0.00000 -0.02281 1.85526 A18 1.93238 0.00092 0.01505 0.00000 0.01680 1.94918 A19 1.85121 0.00988 0.02479 0.00000 0.02614 1.87736 A20 1.93453 0.00222 0.00375 0.00000 0.00395 1.93848 A21 1.93787 0.00320 0.00590 0.00000 0.00575 1.94362 A22 1.88671 -0.00964 -0.02835 0.00000 -0.02875 1.85796 A23 1.90781 -0.00881 -0.01440 0.00000 -0.01549 1.89232 A24 1.94258 0.00283 0.00796 0.00000 0.00740 1.94997 A25 1.85331 0.01088 0.02607 0.00000 0.02755 1.88086 A26 1.93364 0.00174 0.00318 0.00000 0.00333 1.93697 A27 1.93774 0.00314 0.00585 0.00000 0.00573 1.94347 A28 1.88636 -0.00977 -0.02856 0.00000 -0.02898 1.85738 A29 1.90701 -0.00926 -0.01493 0.00000 -0.01610 1.89091 A30 1.94272 0.00299 0.00809 0.00000 0.00752 1.95024 A31 1.76072 -0.00897 -0.03664 0.00000 -0.03800 1.72273 A32 2.11806 0.00391 0.01590 0.00000 0.01605 2.13411 A33 2.08079 0.00251 -0.00941 0.00000 -0.01049 2.07030 A34 1.57419 0.00122 0.01012 0.00000 0.00993 1.58412 A35 1.45690 0.02640 0.08080 0.00000 0.08775 1.54465 A36 2.08036 -0.00826 -0.01006 0.00000 -0.01328 2.06708 A37 1.75783 -0.00979 -0.03840 0.00000 -0.03975 1.71807 A38 2.11649 0.00308 0.01478 0.00000 0.01467 2.13116 A39 2.08229 0.00120 -0.00833 0.00000 -0.00906 2.07322 A40 1.60702 -0.00134 0.00558 0.00000 0.00555 1.61257 A41 1.43023 0.03209 0.09016 0.00000 0.09686 1.52710 A42 2.08002 -0.00641 -0.01039 0.00000 -0.01408 2.06594 A43 2.29136 -0.05426 -0.19558 0.00000 -0.18997 2.10138 A44 2.30688 -0.05345 -0.19743 0.00000 -0.19174 2.11514 A45 1.62593 0.03564 0.17942 0.00000 0.17450 1.80043 A46 1.97655 -0.00048 -0.01237 0.00000 -0.01600 1.96055 A47 1.94162 -0.01274 -0.03479 0.00000 -0.03455 1.90707 A48 1.96217 -0.00340 -0.02231 0.00000 -0.02697 1.93520 A49 1.93351 -0.01505 -0.04051 0.00000 -0.04124 1.89227 A50 1.99266 0.00084 -0.02719 0.00000 -0.03199 1.96067 D1 -0.00081 -0.00030 -0.00055 0.00000 -0.00059 -0.00140 D2 -3.11297 0.00555 0.01952 0.00000 0.02102 -3.09195 D3 3.11112 -0.00618 -0.02078 0.00000 -0.02239 3.08873 D4 -0.00103 -0.00033 -0.00071 0.00000 -0.00078 -0.00182 D5 -3.10455 0.00810 0.02538 0.00000 0.02723 -3.07732 D6 -1.02036 0.00611 0.01828 0.00000 0.01916 -1.00120 D7 1.09857 0.00858 0.03502 0.00000 0.03692 1.13549 D8 0.00791 0.00250 0.00563 0.00000 0.00644 0.01435 D9 2.09211 0.00051 -0.00147 0.00000 -0.00163 2.09047 D10 -2.07215 0.00298 0.01527 0.00000 0.01612 -2.05602 D11 3.10345 -0.00857 -0.02597 0.00000 -0.02783 3.07561 D12 1.02014 -0.00625 -0.01827 0.00000 -0.01910 1.00104 D13 -1.10120 -0.00935 -0.03665 0.00000 -0.03867 -1.13987 D14 -0.00925 -0.00300 -0.00638 0.00000 -0.00723 -0.01648 D15 -2.09255 -0.00068 0.00133 0.00000 0.00150 -2.09106 D16 2.06930 -0.00378 -0.01706 0.00000 -0.01807 2.05122 D17 0.87742 0.00242 -0.00406 0.00000 -0.00380 0.87362 D18 -1.16640 0.00705 0.01345 0.00000 0.01330 -1.15310 D19 2.94820 -0.00053 -0.00364 0.00000 -0.00345 2.94475 D20 2.96797 -0.00024 -0.00653 0.00000 -0.00584 2.96212 D21 0.92415 0.00439 0.01098 0.00000 0.01126 0.93541 D22 -1.24444 -0.00320 -0.00611 0.00000 -0.00549 -1.24993 D23 -1.24784 -0.00551 -0.02476 0.00000 -0.02471 -1.27255 D24 2.99153 -0.00088 -0.00725 0.00000 -0.00761 2.98392 D25 0.82294 -0.00847 -0.02434 0.00000 -0.02436 0.79858 D26 -0.90120 -0.00590 -0.01239 0.00000 -0.01369 -0.91489 D27 -2.59348 -0.00269 -0.00606 0.00000 -0.00509 -2.59857 D28 0.64452 0.02019 0.05958 0.00000 0.06483 0.70935 D29 -3.00573 -0.00791 -0.01927 0.00000 -0.02095 -3.02668 D30 1.58517 -0.00470 -0.01294 0.00000 -0.01235 1.57282 D31 -1.46002 0.01818 0.05270 0.00000 0.05757 -1.40244 D32 1.19121 -0.00613 -0.01360 0.00000 -0.01443 1.17678 D33 -0.50108 -0.00293 -0.00726 0.00000 -0.00583 -0.50691 D34 2.73692 0.01995 0.05838 0.00000 0.06409 2.80102 D35 -0.87722 -0.00249 0.00399 0.00000 0.00377 -0.87344 D36 1.16693 -0.00695 -0.01332 0.00000 -0.01313 1.15380 D37 -2.94822 0.00043 0.00346 0.00000 0.00328 -2.94494 D38 -2.96812 -0.00005 0.00621 0.00000 0.00552 -2.96260 D39 -0.92397 -0.00451 -0.01111 0.00000 -0.01138 -0.93536 D40 1.24406 0.00287 0.00568 0.00000 0.00503 1.24909 D41 1.24801 0.00539 0.02465 0.00000 0.02455 1.27256 D42 -2.99103 0.00093 0.00733 0.00000 0.00765 -2.98338 D43 -0.82299 0.00831 0.02412 0.00000 0.02406 -0.79894 D44 0.90881 0.00838 0.01725 0.00000 0.01840 0.92721 D45 2.63830 0.00135 0.00400 0.00000 0.00313 2.64143 D46 -0.60467 -0.02355 -0.06495 0.00000 -0.07005 -0.67471 D47 3.01328 0.01058 0.02407 0.00000 0.02553 3.03881 D48 -1.54041 0.00354 0.01082 0.00000 0.01026 -1.53015 D49 1.49981 -0.02136 -0.05813 0.00000 -0.06292 1.43689 D50 -1.18379 0.00858 0.01830 0.00000 0.01889 -1.16490 D51 0.54570 0.00154 0.00505 0.00000 0.00362 0.54932 D52 -2.69727 -0.02336 -0.06390 0.00000 -0.06955 -2.76682 D53 -0.00060 -0.00021 -0.00029 0.00000 -0.00034 -0.00093 D54 -2.07610 -0.00304 -0.00377 0.00000 -0.00356 -2.07967 D55 2.09055 0.00476 0.01366 0.00000 0.01336 2.10390 D56 2.07501 0.00274 0.00331 0.00000 0.00306 2.07807 D57 -0.00050 -0.00009 -0.00017 0.00000 -0.00016 -0.00066 D58 -2.11704 0.00771 0.01726 0.00000 0.01676 -2.10028 D59 -2.09113 -0.00493 -0.01385 0.00000 -0.01361 -2.10474 D60 2.11655 -0.00776 -0.01734 0.00000 -0.01684 2.09971 D61 0.00001 0.00004 0.00009 0.00000 0.00008 0.00010 D62 -0.00457 -0.00135 -0.00290 0.00000 -0.00277 -0.00734 D63 -2.14038 -0.00260 -0.01316 0.00000 -0.01293 -2.15331 D64 2.06272 0.00489 0.00473 0.00000 0.00230 2.06502 D65 2.12546 0.00183 0.01128 0.00000 0.01117 2.13663 D66 -0.01035 0.00057 0.00103 0.00000 0.00101 -0.00934 D67 -2.09043 0.00806 0.01891 0.00000 0.01624 -2.07419 D68 -2.07416 -0.00826 -0.00816 0.00000 -0.00548 -2.07963 D69 2.07322 -0.00951 -0.01842 0.00000 -0.01564 2.05758 D70 -0.00686 -0.00202 -0.00053 0.00000 -0.00040 -0.00727 D71 -1.18896 -0.01496 -0.05986 0.00000 -0.05838 -1.24734 D72 0.53618 -0.01084 -0.05707 0.00000 -0.05386 0.48232 D73 2.04693 0.00675 0.00388 0.00000 0.00719 2.05412 D74 1.20054 0.01395 0.05898 0.00000 0.05770 1.25824 D75 -0.50661 0.00772 0.05312 0.00000 0.04998 -0.45663 D76 -2.04029 -0.00988 -0.00803 0.00000 -0.01104 -2.05132 D77 -0.80406 -0.00692 -0.01042 0.00000 -0.01192 -0.81598 D78 1.22179 0.00714 0.04642 0.00000 0.04706 1.26885 D79 -2.78935 -0.00345 -0.03868 0.00000 -0.03687 -2.82622 D80 0.80001 0.00635 0.01264 0.00000 0.01349 0.81350 D81 -1.23802 -0.00967 -0.05175 0.00000 -0.05073 -1.28876 D82 2.79231 0.00464 0.04539 0.00000 0.04203 2.83434 Item Value Threshold Converged? Maximum Force 0.097620 0.000450 NO RMS Force 0.015788 0.000300 NO Maximum Displacement 0.305699 0.001800 NO RMS Displacement 0.063055 0.001200 NO Predicted change in Energy=-1.777832D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.040827 3.486034 -1.737372 2 6 0 -3.067238 4.157322 -0.578316 3 1 0 -2.160122 4.438728 -0.067600 4 1 0 -2.110792 3.202906 -2.203943 5 6 0 -4.338528 3.049965 -2.387278 6 1 0 -4.135478 2.455607 -3.295139 7 6 0 -4.394995 4.478584 0.074660 8 1 0 -4.239013 4.972208 1.049715 9 6 0 -5.072567 2.188002 -1.373426 10 6 0 -5.111441 3.154074 0.290218 11 1 0 -4.536757 1.273598 -1.182678 12 1 0 -6.087772 1.998676 -1.681059 13 1 0 -4.588438 2.545181 1.008093 14 1 0 -6.140787 3.305846 0.570192 15 6 0 -5.174073 4.213280 -2.821296 16 6 0 -5.215460 5.424132 -0.748910 17 1 0 -6.234073 4.175019 -2.836487 18 1 0 -6.276122 5.423917 -0.718632 19 8 0 -4.577797 5.244956 -3.372419 20 8 0 -4.616771 6.393479 -1.368961 21 6 0 -3.760622 6.134138 -2.570989 22 1 0 -2.767437 5.656404 -2.268268 23 1 0 -3.617034 7.110883 -3.125407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339678 0.000000 3 H 2.114570 1.078369 0.000000 4 H 1.078338 2.113849 2.468532 0.000000 5 C 1.515441 2.472805 3.472035 2.240493 0.000000 6 H 2.164873 3.379067 4.272214 2.418371 1.103948 7 C 2.470302 1.514109 2.239751 3.469433 2.846978 8 H 3.378197 2.165082 2.419665 4.271538 3.939269 9 C 2.438301 2.920919 3.905546 3.239120 1.519767 10 C 2.916979 2.437135 3.238620 3.902194 2.788767 11 H 2.727704 3.292508 4.112158 3.263513 2.155421 12 H 3.391059 3.872909 4.897299 4.188072 2.159586 13 H 3.289056 2.725756 3.261803 4.109563 3.441774 14 H 3.868730 3.389806 4.187588 4.893595 3.472786 15 C 2.500903 3.077798 4.088712 3.284154 1.496599 16 C 3.076088 2.499754 3.281813 4.085331 3.014952 17 H 3.446676 3.889537 4.932885 4.283288 2.249584 18 H 3.906451 3.452664 4.282043 4.948637 3.489169 19 O 2.851221 3.357342 4.173366 3.409020 2.417796 20 O 3.327546 2.833120 3.398487 4.142086 3.506205 21 C 2.868009 2.891250 3.420960 3.383605 3.143222 22 H 2.251022 2.278830 2.587374 2.540664 3.045655 23 H 3.924052 3.938714 4.314300 4.288373 4.190041 6 7 8 9 10 6 H 0.000000 7 C 3.938951 0.000000 8 H 5.022126 1.103959 0.000000 9 C 2.154699 2.793354 3.783944 0.000000 10 C 3.780892 1.521213 2.154896 1.924193 0.000000 11 H 2.453704 3.445712 4.330352 1.076853 2.456802 12 H 2.574003 3.478216 4.440375 1.077554 2.484774 13 H 4.327933 2.155635 2.452405 2.456337 1.076860 14 H 4.436772 2.160707 2.573606 2.483610 1.077484 15 C 2.095858 3.010633 4.054014 2.491662 3.287455 16 C 4.057313 1.498497 2.095885 3.298936 2.498754 17 H 2.751516 3.456753 4.440534 2.727248 3.475474 18 H 4.475669 2.249801 2.735124 3.514036 2.743438 19 O 2.825259 3.535972 4.443470 3.685884 4.251056 20 O 4.410061 2.408329 2.830672 4.230108 3.673053 21 C 3.767824 3.184768 3.832549 4.327510 4.346493 22 H 3.629202 3.086344 3.693598 4.259599 4.278068 23 H 4.687130 4.216000 4.732064 5.424277 5.436551 11 12 13 14 15 11 H 0.000000 12 H 1.783190 0.000000 13 H 2.533589 3.127013 0.000000 14 H 3.126579 2.603773 1.783299 0.000000 15 C 3.425342 2.653198 4.217789 3.641450 0.000000 16 C 4.227970 3.655623 3.430536 2.661465 2.400554 17 H 3.746226 2.468378 4.488350 3.517048 1.060799 18 H 4.523923 3.562867 3.757257 2.483064 2.664836 19 O 4.535233 3.959679 5.145657 4.663396 1.312873 20 O 5.123894 4.644948 4.523338 3.951761 2.678270 21 C 5.114161 4.828006 5.135729 4.850920 2.397955 22 H 4.849536 4.974778 4.871375 4.996145 2.860130 23 H 6.220449 5.858784 6.234989 5.874103 3.303477 16 17 18 19 20 16 C 0.000000 17 H 2.637392 0.000000 18 H 1.061093 2.459029 0.000000 19 O 2.705830 2.043340 3.155775 0.000000 20 O 1.297122 3.113015 2.028897 2.309647 0.000000 21 C 2.437341 3.166479 3.203650 1.449382 1.498372 22 H 2.890539 3.812471 3.842693 2.160056 2.184506 23 H 3.323828 3.943560 3.963479 2.113236 2.144585 21 22 23 21 C 0.000000 22 H 1.142928 0.000000 23 H 1.132267 1.889976 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 0.494478 0.671909 1.409776 2 6 0 0.518007 -0.667561 1.411810 3 1 0 0.451181 -1.232415 2.327973 4 1 0 0.406489 1.235711 2.324762 5 6 0 0.660005 1.428161 0.106992 6 1 0 0.682314 2.516286 0.291890 7 6 0 0.707676 -1.418416 0.110745 8 1 0 0.770782 -2.505060 0.294992 9 6 0 1.986354 0.990760 -0.492316 10 6 0 2.018050 -0.933172 -0.490543 11 1 0 2.812139 1.309967 0.120707 12 1 0 2.089169 1.332084 -1.509198 13 1 0 2.854428 -1.223269 0.122598 14 1 0 2.132203 -1.271332 -1.507199 15 6 0 -0.473604 1.182890 -0.838830 16 6 0 -0.441143 -1.217429 -0.830164 17 1 0 -0.345519 1.194960 -1.891799 18 1 0 -0.322164 -1.263944 -1.883540 19 8 0 -1.694307 1.133793 -0.358089 20 8 0 -1.644206 -1.175284 -0.347060 21 6 0 -2.122053 0.004502 0.443437 22 1 0 -1.656049 0.011329 1.487027 23 1 0 -3.253490 -0.022251 0.477540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7646981 1.2508116 1.0392195 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.9080937151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000927 -0.002869 0.000570 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.437700027088E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0012 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 0.000075199 -0.004397653 0.004163278 2 6 0.000227571 -0.005601552 0.001481252 3 1 0.000594990 0.003209985 0.003940696 4 1 0.000814009 -0.002000689 -0.004689138 5 6 0.006346388 0.000916992 0.007568115 6 1 0.004111933 -0.006966799 -0.006767328 7 6 0.006131855 -0.007482010 -0.003425701 8 1 0.003699620 0.002479899 0.009517057 9 6 -0.003474802 0.043651269 0.066228471 10 6 -0.000396640 -0.035144985 -0.070705933 11 1 0.000456669 -0.003228617 0.008348415 12 1 -0.006409468 -0.000024484 0.007741264 13 1 0.000672243 -0.008806983 -0.001319443 14 1 -0.006065926 -0.006763927 -0.004047497 15 6 0.004356377 0.007332823 0.056606221 16 6 0.004100032 -0.049939491 -0.034205487 17 1 -0.005877943 0.001215987 -0.010365595 18 1 -0.007231274 0.007561309 0.003463895 19 8 0.005007778 0.032090367 -0.019449266 20 8 0.017410386 0.040760264 -0.027451712 21 6 0.007340380 -0.003981932 0.009854981 22 1 -0.021256154 0.012836728 -0.006820256 23 1 -0.010633223 -0.017716502 0.010333711 ------------------------------------------------------------------- Cartesian Forces: Max 0.070705933 RMS 0.019480422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083959065 RMS 0.010215201 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.00858 0.01134 0.01332 0.01560 Eigenvalues --- 0.02050 0.02549 0.02660 0.03555 0.03727 Eigenvalues --- 0.03845 0.04405 0.04749 0.04769 0.04933 Eigenvalues --- 0.05228 0.05465 0.05713 0.06469 0.06641 Eigenvalues --- 0.07073 0.07103 0.07357 0.07384 0.07948 Eigenvalues --- 0.08271 0.09444 0.09775 0.10639 0.10786 Eigenvalues --- 0.11238 0.11888 0.12352 0.12593 0.13540 Eigenvalues --- 0.15920 0.15980 0.16462 0.18007 0.23119 Eigenvalues --- 0.25481 0.26581 0.26634 0.27014 0.28122 Eigenvalues --- 0.29489 0.36393 0.37124 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37489 0.43813 Eigenvalues --- 0.46911 0.50021 1.27691 RFO step: Lambda=-8.03999265D-02 EMin= 4.28825387D-03 Quartic linear search produced a step of -0.00903. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.785 Iteration 1 RMS(Cart)= 0.05920014 RMS(Int)= 0.01660966 Iteration 2 RMS(Cart)= 0.02220983 RMS(Int)= 0.00042981 Iteration 3 RMS(Cart)= 0.00016003 RMS(Int)= 0.00041978 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00041978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53162 -0.00512 0.00009 -0.01313 -0.01317 2.51846 R2 2.03776 0.00326 -0.00006 0.00577 0.00571 2.04348 R3 2.86377 -0.00377 0.00016 -0.01420 -0.01412 2.84965 R4 2.03782 0.00320 -0.00006 0.00568 0.00563 2.04345 R5 2.86125 -0.00374 0.00017 -0.01400 -0.01387 2.84738 R6 2.08616 0.01007 -0.00023 0.01813 0.01790 2.10405 R7 2.87194 0.01115 0.00014 0.02579 0.02587 2.89781 R8 2.82816 0.01662 0.00030 0.03223 0.03252 2.86068 R9 2.08618 0.01004 -0.00023 0.01807 0.01784 2.10402 R10 2.87468 0.01056 0.00013 0.02452 0.02461 2.89929 R11 2.83175 0.01708 0.00028 0.03352 0.03390 2.86565 R12 3.63620 -0.08396 0.00157 -0.42670 -0.42529 3.21091 R13 2.03496 0.00445 -0.00005 0.00768 0.00763 2.04259 R14 2.03628 0.00383 -0.00005 0.00668 0.00662 2.04291 R15 2.03497 0.00443 -0.00005 0.00764 0.00759 2.04256 R16 2.03615 0.00379 -0.00005 0.00660 0.00655 2.04270 R17 4.53639 -0.03431 -0.00176 -0.16040 -0.16208 4.37431 R18 2.00462 0.00598 0.00006 0.00960 0.00966 2.01428 R19 2.48097 0.02692 0.00080 0.03667 0.03740 2.51837 R20 2.00518 0.00733 0.00006 0.01186 0.01192 2.01710 R21 2.45121 0.03566 0.00091 0.04919 0.05018 2.50138 R22 2.73894 -0.01074 -0.00220 -0.00107 -0.00313 2.73580 R23 2.83151 -0.02132 -0.00221 -0.00920 -0.01121 2.82030 R24 2.15982 -0.02564 -0.00050 -0.04116 -0.04166 2.11817 R25 2.13968 -0.02169 -0.00043 -0.03504 -0.03546 2.10421 A1 2.12105 0.00695 -0.00010 0.02985 0.02962 2.15067 A2 2.09248 -0.00601 0.00001 -0.03369 -0.03348 2.05900 A3 2.06854 -0.00098 0.00009 0.00339 0.00336 2.07190 A4 2.12225 0.00700 -0.00010 0.02985 0.02959 2.15184 A5 2.09062 -0.00621 0.00001 -0.03403 -0.03378 2.05684 A6 2.06923 -0.00083 0.00009 0.00373 0.00368 2.07291 A7 1.92848 -0.00486 -0.00007 -0.01833 -0.01855 1.90992 A8 1.86576 -0.00157 0.00017 -0.00638 -0.00616 1.85960 A9 1.95927 0.01056 -0.00018 0.03459 0.03467 1.99394 A10 1.90932 0.00424 0.00001 0.01292 0.01293 1.92225 A11 1.85740 0.00043 0.00020 0.00447 0.00444 1.86183 A12 1.94408 -0.00890 -0.00013 -0.02770 -0.02752 1.91655 A13 1.93037 -0.00467 -0.00008 -0.01770 -0.01792 1.91245 A14 1.86437 -0.00139 0.00017 -0.00566 -0.00547 1.85889 A15 1.95735 0.01018 -0.00017 0.03352 0.03362 1.99097 A16 1.90785 0.00398 0.00002 0.01198 0.01199 1.91984 A17 1.85526 0.00044 0.00021 0.00400 0.00393 1.85918 A18 1.94918 -0.00866 -0.00015 -0.02664 -0.02644 1.92274 A19 1.87736 0.00685 -0.00024 0.03922 0.03894 1.91630 A20 1.93848 0.00202 -0.00004 0.01148 0.01181 1.95029 A21 1.94362 0.00310 -0.00005 0.01476 0.01525 1.95887 A22 1.85796 -0.00600 0.00026 -0.02963 -0.03010 1.82786 A23 1.89232 -0.00749 0.00014 -0.04031 -0.04046 1.85187 A24 1.94997 0.00106 -0.00007 0.00240 0.00114 1.95111 A25 1.88086 0.00710 -0.00025 0.03971 0.03946 1.92031 A26 1.93697 0.00182 -0.00003 0.01093 0.01129 1.94826 A27 1.94347 0.00313 -0.00005 0.01479 0.01526 1.95873 A28 1.85738 -0.00602 0.00026 -0.02989 -0.03038 1.82700 A29 1.89091 -0.00759 0.00015 -0.04005 -0.04019 1.85072 A30 1.95024 0.00111 -0.00007 0.00244 0.00119 1.95143 A31 1.72273 -0.00176 0.00034 -0.00753 -0.00701 1.71572 A32 2.13411 -0.00499 -0.00014 -0.01786 -0.01816 2.11596 A33 2.07030 0.01465 0.00009 0.05786 0.05787 2.12818 A34 1.58412 0.00187 -0.00009 0.00823 0.00830 1.59243 A35 1.54465 0.00293 -0.00079 0.02969 0.02814 1.57280 A36 2.06708 -0.01025 0.00012 -0.04532 -0.04545 2.02163 A37 1.71807 -0.00179 0.00036 -0.00846 -0.00806 1.71002 A38 2.13116 -0.00569 -0.00013 -0.02119 -0.02147 2.10969 A39 2.07322 0.01475 0.00008 0.05843 0.05835 2.13157 A40 1.61257 0.00085 -0.00005 0.00403 0.00407 1.61665 A41 1.52710 0.00458 -0.00087 0.03668 0.03509 1.56218 A42 2.06594 -0.00970 0.00013 -0.04282 -0.04288 2.02306 A43 2.10138 -0.00429 0.00172 -0.02808 -0.02578 2.07560 A44 2.11514 -0.00729 0.00173 -0.03874 -0.03631 2.07883 A45 1.80043 0.00407 -0.00158 0.00460 0.00265 1.80308 A46 1.96055 0.00115 0.00014 0.00729 0.00794 1.96849 A47 1.90707 -0.00363 0.00031 -0.01074 -0.01081 1.89626 A48 1.93520 0.00006 0.00024 0.00111 0.00178 1.93698 A49 1.89227 -0.00500 0.00037 -0.01441 -0.01434 1.87793 A50 1.96067 0.00309 0.00029 0.01060 0.01091 1.97157 D1 -0.00140 0.00001 0.00001 0.00013 0.00014 -0.00127 D2 -3.09195 0.00097 -0.00019 0.01073 0.01074 -3.08121 D3 3.08873 -0.00093 0.00020 -0.01029 -0.01029 3.07845 D4 -0.00182 0.00004 0.00001 0.00032 0.00032 -0.00150 D5 -3.07732 0.00228 -0.00025 0.02213 0.02178 -3.05554 D6 -1.00120 0.00376 -0.00017 0.02371 0.02354 -0.97767 D7 1.13549 -0.00185 -0.00033 0.00632 0.00632 1.14180 D8 0.01435 0.00161 -0.00006 0.01284 0.01268 0.02703 D9 2.09047 0.00309 0.00001 0.01442 0.01443 2.10491 D10 -2.05602 -0.00252 -0.00015 -0.00296 -0.00279 -2.05881 D11 3.07561 -0.00240 0.00025 -0.02283 -0.02248 3.05313 D12 1.00104 -0.00377 0.00017 -0.02409 -0.02388 0.97716 D13 -1.13987 0.00163 0.00035 -0.00787 -0.00789 -1.14775 D14 -0.01648 -0.00170 0.00007 -0.01336 -0.01319 -0.02967 D15 -2.09106 -0.00307 -0.00001 -0.01462 -0.01459 -2.10565 D16 2.05122 0.00233 0.00016 0.00160 0.00140 2.05262 D17 0.87362 0.00401 0.00003 0.02030 0.02026 0.89387 D18 -1.15310 0.00612 -0.00012 0.02676 0.02674 -1.12636 D19 2.94475 0.00090 0.00003 0.00397 0.00427 2.94902 D20 2.96212 -0.00037 0.00005 0.00182 0.00158 2.96370 D21 0.93541 0.00174 -0.00010 0.00828 0.00806 0.94346 D22 -1.24993 -0.00348 0.00005 -0.01451 -0.01441 -1.26434 D23 -1.27255 -0.00254 0.00022 -0.00122 -0.00159 -1.27414 D24 2.98392 -0.00042 0.00007 0.00523 0.00489 2.98881 D25 0.79858 -0.00564 0.00022 -0.01756 -0.01758 0.78101 D26 -0.91489 -0.00278 0.00012 -0.02680 -0.02653 -0.94141 D27 -2.59857 -0.00277 0.00005 -0.02776 -0.02796 -2.62653 D28 0.70935 0.00229 -0.00059 0.01383 0.01352 0.72287 D29 -3.02668 -0.00330 0.00019 -0.02756 -0.02742 -3.05410 D30 1.57282 -0.00329 0.00011 -0.02852 -0.02885 1.54397 D31 -1.40244 0.00177 -0.00052 0.01307 0.01262 -1.38982 D32 1.17678 -0.00375 0.00013 -0.03052 -0.03044 1.14633 D33 -0.50691 -0.00373 0.00005 -0.03148 -0.03188 -0.53879 D34 2.80102 0.00133 -0.00058 0.01011 0.00960 2.81061 D35 -0.87344 -0.00390 -0.00003 -0.01953 -0.01945 -0.89290 D36 1.15380 -0.00600 0.00012 -0.02629 -0.02625 1.12755 D37 -2.94494 -0.00087 -0.00003 -0.00390 -0.00420 -2.94915 D38 -2.96260 0.00029 -0.00005 -0.00172 -0.00143 -2.96404 D39 -0.93536 -0.00181 0.00010 -0.00847 -0.00824 -0.94359 D40 1.24909 0.00333 -0.00005 0.01391 0.01381 1.26290 D41 1.27256 0.00245 -0.00022 0.00181 0.00222 1.27478 D42 -2.98338 0.00035 -0.00007 -0.00495 -0.00459 -2.98797 D43 -0.79894 0.00549 -0.00022 0.01743 0.01746 -0.78147 D44 0.92721 0.00362 -0.00017 0.02978 0.02955 0.95676 D45 2.64143 0.00211 -0.00003 0.02400 0.02427 2.66570 D46 -0.67471 -0.00311 0.00063 -0.01749 -0.01714 -0.69185 D47 3.03881 0.00412 -0.00023 0.03026 0.03012 3.06893 D48 -1.53015 0.00261 -0.00009 0.02448 0.02484 -1.50531 D49 1.43689 -0.00260 0.00057 -0.01701 -0.01657 1.42032 D50 -1.16490 0.00439 -0.00017 0.03243 0.03235 -1.13255 D51 0.54932 0.00288 -0.00003 0.02664 0.02707 0.57639 D52 -2.76682 -0.00234 0.00063 -0.01485 -0.01434 -2.78116 D53 -0.00093 -0.00014 0.00000 -0.00064 -0.00062 -0.00155 D54 -2.07967 -0.00273 0.00003 -0.01803 -0.01743 -2.09710 D55 2.10390 0.00337 -0.00012 0.01713 0.01653 2.12044 D56 2.07807 0.00258 -0.00003 0.01733 0.01675 2.09482 D57 -0.00066 -0.00001 0.00000 -0.00006 -0.00006 -0.00072 D58 -2.10028 0.00609 -0.00015 0.03510 0.03391 -2.06637 D59 -2.10474 -0.00354 0.00012 -0.01804 -0.01741 -2.12215 D60 2.09971 -0.00613 0.00015 -0.03543 -0.03423 2.06549 D61 0.00010 -0.00003 0.00000 -0.00027 -0.00026 -0.00016 D62 -0.00734 -0.00045 0.00003 -0.00155 -0.00150 -0.00885 D63 -2.15331 0.00544 0.00012 0.02051 0.02075 -2.13256 D64 2.06502 0.01507 -0.00002 0.06261 0.06244 2.12747 D65 2.13663 -0.00537 -0.00010 -0.01903 -0.01923 2.11740 D66 -0.00934 0.00052 -0.00001 0.00303 0.00302 -0.00631 D67 -2.07419 0.01015 -0.00015 0.04513 0.04472 -2.02947 D68 -2.07963 -0.01567 0.00005 -0.06452 -0.06435 -2.14399 D69 2.05758 -0.00977 0.00014 -0.04246 -0.04210 2.01548 D70 -0.00727 -0.00014 0.00000 -0.00036 -0.00041 -0.00767 D71 -1.24734 -0.00236 0.00053 -0.01852 -0.01953 -1.26687 D72 0.48232 -0.00187 0.00049 -0.00730 -0.00612 0.47620 D73 2.05412 0.00211 -0.00006 0.01929 0.01788 2.07199 D74 1.25824 0.00228 -0.00052 0.02214 0.02334 1.28158 D75 -0.45663 0.00129 -0.00045 0.00959 0.00828 -0.44835 D76 -2.05132 -0.00245 0.00010 -0.01609 -0.01461 -2.06594 D77 -0.81598 -0.00045 0.00011 0.01048 0.00982 -0.80615 D78 1.26885 0.00265 -0.00042 0.01822 0.01760 1.28645 D79 -2.82622 0.00477 0.00033 0.02916 0.02932 -2.79690 D80 0.81350 -0.00133 -0.00012 -0.01621 -0.01541 0.79809 D81 -1.28876 -0.00508 0.00046 -0.02802 -0.02724 -1.31600 D82 2.83434 -0.00560 -0.00038 -0.03223 -0.03231 2.80203 Item Value Threshold Converged? Maximum Force 0.083959 0.000450 NO RMS Force 0.010215 0.000300 NO Maximum Displacement 0.273988 0.001800 NO RMS Displacement 0.075179 0.001200 NO Predicted change in Energy=-5.018422D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991893 3.435355 -1.703311 2 6 0 -3.018198 4.103618 -0.550554 3 1 0 -2.127550 4.367471 0.003014 4 1 0 -2.077069 3.105452 -2.176178 5 6 0 -4.309425 3.057705 -2.332164 6 1 0 -4.123481 2.432079 -3.234226 7 6 0 -4.364069 4.435284 0.040198 8 1 0 -4.226846 4.908307 1.038735 9 6 0 -5.080254 2.251189 -1.280100 10 6 0 -5.114825 3.105497 0.188243 11 1 0 -4.582681 1.320856 -1.045102 12 1 0 -6.112561 2.094551 -1.560272 13 1 0 -4.628977 2.450562 0.897686 14 1 0 -6.159546 3.249932 0.425204 15 6 0 -5.142461 4.237434 -2.785926 16 6 0 -5.180987 5.407305 -0.788893 17 1 0 -6.207066 4.187926 -2.804184 18 1 0 -6.247598 5.399957 -0.748460 19 8 0 -4.599610 5.290806 -3.395613 20 8 0 -4.632417 6.445588 -1.399754 21 6 0 -3.801816 6.215472 -2.618166 22 1 0 -2.797053 5.799647 -2.346275 23 1 0 -3.737762 7.180947 -3.169202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332710 0.000000 3 H 2.127787 1.081347 0.000000 4 H 1.081361 2.127137 2.518754 0.000000 5 C 1.507968 2.436254 3.453857 2.238309 0.000000 6 H 2.151918 3.349296 4.267225 2.400145 1.113418 7 C 2.433629 1.506771 2.237855 3.451252 2.743868 8 H 3.348658 2.152718 2.402553 4.267024 3.846363 9 C 2.437746 2.866322 3.852725 3.248359 1.533454 10 C 2.862450 2.436783 3.248184 3.849473 2.646394 11 H 2.726711 3.230471 4.050688 3.277530 2.178954 12 H 3.399526 3.825043 4.846683 4.205527 2.185127 13 H 3.227235 2.724812 3.275990 4.048426 3.301918 14 H 3.820861 3.398375 4.205250 4.843003 3.326105 15 C 2.537780 3.086630 4.109110 3.324125 1.513806 16 C 3.084944 2.536545 3.321423 4.105776 2.943115 17 H 3.480750 3.905744 4.955306 4.315440 2.258594 18 H 3.920589 3.485496 4.313413 4.969552 3.427941 19 O 2.981834 3.464771 4.302824 3.553310 2.490356 20 O 3.441651 2.968445 3.544106 4.276581 3.528663 21 C 3.036772 3.057614 3.617853 3.583620 3.211068 22 H 2.457894 2.479926 2.831700 2.793922 3.131409 23 H 4.090796 4.104270 4.535568 4.511502 4.246005 6 7 8 9 10 6 H 0.000000 7 C 3.846111 0.000000 8 H 4.939695 1.113399 0.000000 9 C 2.183287 2.650732 3.628440 0.000000 10 C 3.626230 1.534238 2.182193 1.699138 0.000000 11 H 2.497588 3.305348 4.163988 1.080890 2.233665 12 H 2.621543 3.331330 4.269423 1.081059 2.252730 13 H 4.162759 2.178206 2.494416 2.232970 1.080878 14 H 4.266834 2.185641 2.619534 2.251760 1.080951 15 C 2.120991 2.938029 3.989543 2.493301 3.182409 16 C 3.993738 1.516434 2.121229 3.195700 2.501498 17 H 2.758490 3.398285 4.382722 2.709888 3.364412 18 H 4.415791 2.258375 2.742120 3.400011 2.724910 19 O 2.902597 3.548548 4.466397 3.734392 4.229071 20 O 4.442134 2.487327 2.911005 4.219936 3.729700 21 C 3.846695 3.248399 3.906694 4.374970 4.389974 22 H 3.726713 3.164218 3.781149 4.352159 4.365122 23 H 4.764951 4.269797 4.807372 5.447339 5.456925 11 12 13 14 15 11 H 0.000000 12 H 1.790122 0.000000 13 H 2.247844 2.892978 0.000000 14 H 2.893032 2.297656 1.790216 0.000000 15 C 3.442419 2.652408 4.126206 3.510125 0.000000 16 C 4.137956 3.526640 3.448419 2.661929 2.314783 17 H 3.735384 2.436897 4.383223 3.363189 1.065913 18 H 4.415768 3.406314 3.745485 2.451091 2.593079 19 O 4.613642 3.984161 5.147840 4.604042 1.332665 20 O 5.137230 4.598707 4.608521 3.984321 2.656607 21 C 5.200149 4.841556 5.217275 4.859570 2.395434 22 H 4.994106 5.033699 5.009551 5.048614 2.852147 23 H 6.290179 5.839498 6.301617 5.851296 3.283953 16 17 18 19 20 16 C 0.000000 17 H 2.569265 0.000000 18 H 1.067402 2.386769 0.000000 19 O 2.673305 2.037166 3.120128 0.000000 20 O 1.323674 3.090143 2.031339 2.306089 0.000000 21 C 2.429298 3.151313 3.184763 1.447724 1.492440 22 H 2.874459 3.799410 3.823484 2.146914 2.163723 23 H 3.300693 3.897291 3.915507 2.089659 2.114735 21 22 23 21 C 0.000000 22 H 1.120885 0.000000 23 H 1.113501 1.862828 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 0.603151 0.665930 1.441731 2 6 0 0.619540 -0.666679 1.441890 3 1 0 0.614455 -1.260225 2.345764 4 1 0 0.582325 1.258324 2.346153 5 6 0 0.696691 1.374276 0.113777 6 1 0 0.760603 2.472803 0.283641 7 6 0 0.728483 -1.369408 0.113485 8 1 0 0.822480 -2.466502 0.278427 9 6 0 1.977475 0.869101 -0.561406 10 6 0 1.995769 -0.829938 -0.562418 11 1 0 2.861008 1.153106 -0.007300 12 1 0 2.039697 1.170273 -1.597800 13 1 0 2.885801 -1.094600 -0.009160 14 1 0 2.064282 -1.127251 -1.599416 15 6 0 -0.489256 1.144061 -0.798439 16 6 0 -0.471785 -1.170647 -0.791736 17 1 0 -0.383171 1.164845 -1.858856 18 1 0 -0.371797 -1.221890 -1.853208 19 8 0 -1.740596 1.138608 -0.340056 20 8 0 -1.711176 -1.167256 -0.326965 21 6 0 -2.191879 0.012688 0.450231 22 1 0 -1.765511 0.011217 1.486857 23 1 0 -3.305138 -0.007230 0.438364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8314222 1.2022949 1.0372986 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8552100260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.000250 -0.013725 0.002501 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.610128577881E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 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 0.003646939 -0.001926684 -0.004957985 2 6 0.003460049 0.003270713 0.004040929 3 1 -0.000533969 0.002580820 0.001633127 4 1 -0.000455155 -0.000272548 -0.003038833 5 6 -0.001313510 0.000533114 -0.009312303 6 1 0.000394645 -0.004099260 -0.002331812 7 6 -0.002044304 0.008159926 0.004114320 8 1 0.000309929 0.000043532 0.004679549 9 6 -0.002287045 0.036530885 0.049783529 10 6 -0.000052008 -0.024753764 -0.056241684 11 1 0.001422228 -0.007813323 -0.001589267 12 1 -0.005527318 -0.004200527 -0.002377892 13 1 0.001177633 -0.002502317 0.007676413 14 1 -0.005709236 -0.000036191 0.004624506 15 6 0.009415047 0.013662498 0.064410511 16 6 0.011041220 -0.050178214 -0.044558055 17 1 -0.004011297 -0.001197573 -0.011363191 18 1 -0.004189505 0.007864552 0.005775292 19 8 0.004507441 0.016688110 -0.014532849 20 8 0.013050422 0.022971097 -0.014619241 21 6 -0.000777481 -0.008856659 0.014412127 22 1 -0.014207130 0.003492697 -0.001884995 23 1 -0.007317596 -0.009960885 0.005657803 ------------------------------------------------------------------- Cartesian Forces: Max 0.064410511 RMS 0.016842840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043890708 RMS 0.006070526 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= -4.99D-02 DEPred=-5.02D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 8.4853D-01 1.6209D+00 Trust test= 9.94D-01 RLast= 5.40D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00395 0.00875 0.01091 0.01322 0.01601 Eigenvalues --- 0.01947 0.02471 0.02699 0.03481 0.03539 Eigenvalues --- 0.03858 0.04403 0.04573 0.04601 0.04792 Eigenvalues --- 0.05059 0.05361 0.05639 0.06078 0.06507 Eigenvalues --- 0.06753 0.07140 0.07777 0.08055 0.08145 Eigenvalues --- 0.08481 0.09455 0.09662 0.10297 0.10975 Eigenvalues --- 0.11873 0.12331 0.12631 0.13340 0.15902 Eigenvalues --- 0.15920 0.16096 0.16764 0.18024 0.22947 Eigenvalues --- 0.25388 0.26546 0.26826 0.26924 0.28401 Eigenvalues --- 0.31216 0.35047 0.36585 0.37163 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37255 0.37789 0.41228 Eigenvalues --- 0.47965 0.51589 1.27775 RFO step: Lambda=-2.71664093D-02 EMin= 3.94521828D-03 Quartic linear search produced a step of 0.63335. Iteration 1 RMS(Cart)= 0.03047062 RMS(Int)= 0.02365975 Iteration 2 RMS(Cart)= 0.02867542 RMS(Int)= 0.00192202 Iteration 3 RMS(Cart)= 0.00223713 RMS(Int)= 0.00093986 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00093986 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51846 0.00272 -0.00834 0.01371 0.00584 2.52429 R2 2.04348 0.00103 0.00362 0.00052 0.00414 2.04761 R3 2.84965 0.00025 -0.00894 0.00949 0.00074 2.85039 R4 2.04345 0.00103 0.00356 0.00056 0.00413 2.04757 R5 2.84738 0.00030 -0.00878 0.01045 0.00187 2.84925 R6 2.10405 0.00426 0.01133 0.00526 0.01660 2.12065 R7 2.89781 0.00680 0.01638 0.01910 0.03507 2.93287 R8 2.86068 -0.00332 0.02059 -0.03532 -0.01461 2.84607 R9 2.10402 0.00425 0.01130 0.00528 0.01657 2.12059 R10 2.89929 0.00672 0.01559 0.01847 0.03362 2.93291 R11 2.86565 -0.00351 0.02147 -0.03786 -0.01627 2.84937 R12 3.21091 -0.04389 -0.26936 -0.16948 -0.43997 2.77093 R13 2.04259 0.00703 0.00483 0.02225 0.02708 2.06966 R14 2.04291 0.00650 0.00420 0.02076 0.02495 2.06786 R15 2.04256 0.00708 0.00481 0.02245 0.02726 2.06982 R16 2.04270 0.00653 0.00415 0.02089 0.02504 2.06774 R17 4.37431 -0.03374 -0.10266 -0.30111 -0.40367 3.97063 R18 2.01428 0.00426 0.00612 0.01110 0.01722 2.03150 R19 2.51837 0.00952 0.02369 0.01793 0.04137 2.55974 R20 2.01710 0.00435 0.00755 0.01021 0.01776 2.03486 R21 2.50138 0.01267 0.03178 0.01968 0.05164 2.55302 R22 2.73580 -0.01127 -0.00198 -0.03828 -0.04002 2.69579 R23 2.82030 -0.02167 -0.00710 -0.05237 -0.05883 2.76147 R24 2.11817 -0.01449 -0.02638 -0.03654 -0.06293 2.05524 R25 2.10421 -0.01186 -0.02246 -0.02974 -0.05220 2.05201 A1 2.15067 0.00501 0.01876 0.02250 0.04107 2.19174 A2 2.05900 -0.00492 -0.02120 -0.02332 -0.04413 2.01487 A3 2.07190 -0.00013 0.00213 0.00147 0.00338 2.07528 A4 2.15184 0.00504 0.01874 0.02216 0.04071 2.19255 A5 2.05684 -0.00509 -0.02139 -0.02314 -0.04413 2.01271 A6 2.07291 0.00001 0.00233 0.00166 0.00376 2.07667 A7 1.90992 -0.00264 -0.01175 0.00411 -0.00772 1.90220 A8 1.85960 0.00360 -0.00390 0.02936 0.02526 1.88486 A9 1.99394 0.00094 0.02196 -0.03626 -0.01451 1.97943 A10 1.92225 0.00145 0.00819 0.00838 0.01614 1.93838 A11 1.86183 0.00209 0.00281 0.01734 0.02024 1.88207 A12 1.91655 -0.00546 -0.01743 -0.02241 -0.03906 1.87750 A13 1.91245 -0.00246 -0.01135 0.00478 -0.00659 1.90586 A14 1.85889 0.00359 -0.00347 0.02967 0.02596 1.88485 A15 1.99097 0.00083 0.02129 -0.03600 -0.01500 1.97597 A16 1.91984 0.00123 0.00759 0.00742 0.01454 1.93438 A17 1.85918 0.00197 0.00249 0.01705 0.01959 1.87877 A18 1.92274 -0.00521 -0.01675 -0.02245 -0.03825 1.88448 A19 1.91630 0.00300 0.02467 0.01169 0.03633 1.95263 A20 1.95029 -0.00172 0.00748 -0.03519 -0.02908 1.92121 A21 1.95887 -0.00054 0.00966 -0.03112 -0.02195 1.93692 A22 1.82786 0.00183 -0.01906 0.06096 0.04137 1.86923 A23 1.85187 -0.00108 -0.02562 0.03575 0.01063 1.86249 A24 1.95111 -0.00115 0.00072 -0.03048 -0.03174 1.91937 A25 1.92031 0.00326 0.02499 0.01134 0.03628 1.95659 A26 1.94826 -0.00184 0.00715 -0.03526 -0.02942 1.91884 A27 1.95873 -0.00059 0.00967 -0.03109 -0.02194 1.93679 A28 1.82700 0.00175 -0.01924 0.06061 0.04084 1.86783 A29 1.85072 -0.00112 -0.02545 0.03633 0.01140 1.86213 A30 1.95143 -0.00111 0.00075 -0.03050 -0.03174 1.91969 A31 1.71572 0.00226 -0.00444 0.03834 0.03415 1.74987 A32 2.11596 -0.00026 -0.01150 0.01468 0.00001 2.11597 A33 2.12818 0.00263 0.03665 -0.02953 0.00383 2.13200 A34 1.59243 0.00077 0.00526 0.03279 0.03870 1.63112 A35 1.57280 0.00303 0.01783 0.03909 0.05542 1.62821 A36 2.02163 -0.00363 -0.02879 -0.00731 -0.03941 1.98222 A37 1.71002 0.00214 -0.00510 0.03841 0.03352 1.74354 A38 2.10969 -0.00076 -0.01360 0.01319 -0.00320 2.10649 A39 2.13157 0.00230 0.03696 -0.03029 0.00226 2.13384 A40 1.61665 -0.00021 0.00258 0.02713 0.03025 1.64690 A41 1.56218 0.00468 0.02222 0.04769 0.06870 1.63088 A42 2.02306 -0.00295 -0.02716 -0.00664 -0.03699 1.98607 A43 2.07560 -0.00862 -0.01633 -0.05407 -0.06991 2.00569 A44 2.07883 -0.00906 -0.02300 -0.05977 -0.08177 1.99706 A45 1.80308 0.00663 0.00168 -0.00714 -0.00550 1.79758 A46 1.96849 -0.00003 0.00503 -0.00208 0.00331 1.97180 A47 1.89626 -0.00532 -0.00685 -0.01673 -0.02437 1.87189 A48 1.93698 -0.00062 0.00113 -0.00197 -0.00058 1.93640 A49 1.87793 -0.00579 -0.00908 -0.01717 -0.02693 1.85100 A50 1.97157 0.00485 0.00691 0.03979 0.04676 2.01834 D1 -0.00127 -0.00005 0.00009 0.00030 0.00042 -0.00084 D2 -3.08121 0.00077 0.00680 -0.01271 -0.00646 -3.08767 D3 3.07845 -0.00087 -0.00652 0.01266 0.00676 3.08521 D4 -0.00150 -0.00006 0.00020 -0.00035 -0.00012 -0.00162 D5 -3.05554 0.00128 0.01379 -0.00496 0.00811 -3.04743 D6 -0.97767 0.00363 0.01491 0.02390 0.03780 -0.93987 D7 1.14180 -0.00012 0.00400 -0.00615 -0.00271 1.13910 D8 0.02703 0.00069 0.00803 0.00765 0.01554 0.04256 D9 2.10491 0.00304 0.00914 0.03650 0.04522 2.15013 D10 -2.05881 -0.00071 -0.00176 0.00645 0.00471 -2.05410 D11 3.05313 -0.00143 -0.01424 0.00506 -0.00840 3.04474 D12 0.97716 -0.00363 -0.01512 -0.02324 -0.03727 0.93989 D13 -1.14775 -0.00012 -0.00500 0.00654 0.00208 -1.14567 D14 -0.02967 -0.00085 -0.00836 -0.00815 -0.01629 -0.04597 D15 -2.10565 -0.00305 -0.00924 -0.03645 -0.04516 -2.15081 D16 2.05262 0.00046 0.00089 -0.00666 -0.00581 2.04681 D17 0.89387 0.00170 0.01283 0.00131 0.01308 0.90695 D18 -1.12636 -0.00139 0.01693 -0.05996 -0.04282 -1.16918 D19 2.94902 0.00197 0.00270 0.03413 0.03606 2.98508 D20 2.96370 0.00141 0.00100 0.02774 0.02807 2.99177 D21 0.94346 -0.00168 0.00510 -0.03353 -0.02783 0.91564 D22 -1.26434 0.00168 -0.00913 0.06056 0.05105 -1.21329 D23 -1.27414 0.00155 -0.00101 0.04046 0.03854 -1.23560 D24 2.98881 -0.00154 0.00310 -0.02081 -0.01736 2.97145 D25 0.78101 0.00183 -0.01113 0.07328 0.06152 0.84252 D26 -0.94141 -0.00379 -0.01680 -0.02067 -0.03725 -0.97867 D27 -2.62653 -0.00607 -0.01771 -0.08690 -0.10538 -2.73191 D28 0.72287 0.00181 0.00856 0.04456 0.05297 0.77584 D29 -3.05410 -0.00252 -0.01737 -0.01557 -0.03262 -3.08672 D30 1.54397 -0.00480 -0.01827 -0.08180 -0.10074 1.44322 D31 -1.38982 0.00309 0.00800 0.04965 0.05760 -1.33222 D32 1.14633 -0.00249 -0.01928 -0.02343 -0.04182 1.10452 D33 -0.53879 -0.00476 -0.02019 -0.08966 -0.10994 -0.64873 D34 2.81061 0.00312 0.00608 0.04180 0.04840 2.85902 D35 -0.89290 -0.00162 -0.01232 -0.00013 -0.01131 -0.90421 D36 1.12755 0.00144 -0.01663 0.06039 0.04359 1.17113 D37 -2.94915 -0.00199 -0.00266 -0.03342 -0.03527 -2.98441 D38 -2.96404 -0.00143 -0.00091 -0.02692 -0.02709 -2.99112 D39 -0.94359 0.00163 -0.00522 0.03359 0.02781 -0.91578 D40 1.26290 -0.00180 0.00875 -0.06022 -0.05104 1.21186 D41 1.27478 -0.00146 0.00140 -0.03878 -0.03647 1.23831 D42 -2.98797 0.00161 -0.00291 0.02173 0.01843 -2.96954 D43 -0.78147 -0.00182 0.01106 -0.07208 -0.06043 -0.84190 D44 0.95676 0.00448 0.01871 0.02097 0.03975 0.99651 D45 2.66570 0.00539 0.01537 0.08006 0.09615 2.76185 D46 -0.69185 -0.00293 -0.01085 -0.05495 -0.06568 -0.75753 D47 3.06893 0.00329 0.01908 0.01677 0.03576 3.10470 D48 -1.50531 0.00420 0.01573 0.07586 0.09216 -1.41315 D49 1.42032 -0.00413 -0.01049 -0.05915 -0.06966 1.35066 D50 -1.13255 0.00307 0.02049 0.02341 0.04329 -1.08926 D51 0.57639 0.00398 0.01715 0.08250 0.09969 0.67608 D52 -2.78116 -0.00434 -0.00908 -0.05251 -0.06214 -2.84330 D53 -0.00155 -0.00008 -0.00039 -0.00067 -0.00107 -0.00263 D54 -2.09710 -0.00058 -0.01104 0.00046 -0.01068 -2.10778 D55 2.12044 0.00036 0.01047 -0.00975 0.00051 2.12094 D56 2.09482 0.00048 0.01061 -0.00154 0.00917 2.10400 D57 -0.00072 -0.00002 -0.00004 -0.00042 -0.00043 -0.00116 D58 -2.06637 0.00092 0.02147 -0.01063 0.01075 -2.05562 D59 -2.12215 -0.00046 -0.01103 0.00875 -0.00207 -2.12422 D60 2.06549 -0.00096 -0.02168 0.00988 -0.01168 2.05381 D61 -0.00016 -0.00002 -0.00017 -0.00033 -0.00049 -0.00065 D62 -0.00885 -0.00037 -0.00095 -0.00049 -0.00156 -0.01040 D63 -2.13256 0.00015 0.01314 -0.02456 -0.01073 -2.14330 D64 2.12747 0.00288 0.03955 -0.02049 0.01924 2.14671 D65 2.11740 -0.00023 -0.01218 0.02497 0.01210 2.12950 D66 -0.00631 0.00028 0.00192 0.00090 0.00292 -0.00339 D67 -2.02947 0.00302 0.02832 0.00497 0.03290 -1.99657 D68 -2.14399 -0.00378 -0.04076 0.01905 -0.02216 -2.16615 D69 2.01548 -0.00326 -0.02667 -0.00502 -0.03134 1.98415 D70 -0.00767 -0.00052 -0.00026 -0.00095 -0.00136 -0.00903 D71 -1.26687 -0.00552 -0.01237 -0.05124 -0.06426 -1.33113 D72 0.47620 -0.00064 -0.00388 0.01562 0.01292 0.48912 D73 2.07199 0.00163 0.01132 0.07088 0.07901 2.15101 D74 1.28158 0.00563 0.01478 0.05872 0.07413 1.35571 D75 -0.44835 -0.00010 0.00524 -0.01426 -0.01075 -0.45910 D76 -2.06594 -0.00210 -0.00925 -0.06750 -0.07395 -2.13988 D77 -0.80615 -0.00417 0.00622 -0.02793 -0.02232 -0.82847 D78 1.28645 -0.00081 0.01115 -0.03580 -0.02473 1.26172 D79 -2.79690 0.00141 0.01857 0.00176 0.01987 -2.77703 D80 0.79809 0.00341 -0.00976 0.02504 0.01607 0.81416 D81 -1.31600 -0.00016 -0.01725 0.03273 0.01569 -1.30031 D82 2.80203 -0.00189 -0.02046 -0.00406 -0.02392 2.77811 Item Value Threshold Converged? Maximum Force 0.043891 0.000450 NO RMS Force 0.006071 0.000300 NO Maximum Displacement 0.198055 0.001800 NO RMS Displacement 0.053348 0.001200 NO Predicted change in Energy=-3.846558D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951610 3.448087 -1.714432 2 6 0 -2.977467 4.119098 -0.559688 3 1 0 -2.109515 4.421132 0.014309 4 1 0 -2.058687 3.117052 -2.231334 5 6 0 -4.300431 3.079356 -2.280001 6 1 0 -4.152302 2.439075 -3.189633 7 6 0 -4.352223 4.401677 -0.008751 8 1 0 -4.253797 4.874908 1.003982 9 6 0 -5.087974 2.315327 -1.182381 10 6 0 -5.117952 3.054843 0.083437 11 1 0 -4.611089 1.350309 -0.980332 12 1 0 -6.129189 2.162207 -1.482115 13 1 0 -4.655049 2.413026 0.840722 14 1 0 -6.172069 3.219523 0.326327 15 6 0 -5.125945 4.272162 -2.684970 16 6 0 -5.158531 5.337029 -0.873918 17 1 0 -6.197698 4.213865 -2.745170 18 1 0 -6.233235 5.356191 -0.809539 19 8 0 -4.600251 5.311365 -3.376728 20 8 0 -4.625557 6.449711 -1.424445 21 6 0 -3.799052 6.203727 -2.604193 22 1 0 -2.838526 5.777429 -2.324010 23 1 0 -3.755996 7.145839 -3.142434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335799 0.000000 3 H 2.155106 1.083530 0.000000 4 H 1.083551 2.154682 2.597329 0.000000 5 C 1.508360 2.406403 3.444464 2.242588 0.000000 6 H 2.153134 3.334566 4.285647 2.400253 1.122200 7 C 2.404246 1.507759 2.242911 3.442447 2.628648 8 H 3.334858 2.155302 2.404851 4.286704 3.743090 9 C 2.475940 2.845273 3.838972 3.304489 1.552010 10 C 2.842537 2.475465 3.304878 3.836814 2.500956 11 H 2.773707 3.242199 4.083765 3.346811 2.185235 12 H 3.435764 3.822780 4.847660 4.247593 2.195938 13 H 3.240659 2.772384 3.345922 4.083415 3.210711 14 H 3.819463 3.435075 4.248007 4.844795 3.211795 15 C 2.519678 3.025924 4.050574 3.308797 1.506075 16 C 3.024081 2.517765 3.305195 4.047210 2.794727 17 H 3.490835 3.892969 4.936692 4.312590 2.259008 18 H 3.902404 3.491826 4.307915 4.945917 3.328959 19 O 2.992164 3.462751 4.300629 3.547743 2.504908 20 O 3.449049 2.982577 3.537741 4.283282 3.492418 21 C 3.017181 3.033263 3.590088 3.563068 3.180909 22 H 2.410436 2.425324 2.799773 2.773868 3.068990 23 H 4.044700 4.054362 4.483297 4.465656 4.192432 6 7 8 9 10 6 H 0.000000 7 C 3.742965 0.000000 8 H 4.850772 1.122169 0.000000 9 C 2.218075 2.504315 3.468067 0.000000 10 C 3.467656 1.552031 2.215130 1.466315 0.000000 11 H 2.505377 3.212760 4.060536 1.095218 2.072185 12 H 2.626854 3.216152 4.129954 1.094265 2.066483 13 H 4.061674 2.183585 2.499704 2.071211 1.095304 14 H 4.129229 2.195815 2.622838 2.066164 1.094201 15 C 2.136089 2.788829 3.838269 2.467473 3.024236 16 C 3.843589 1.507823 2.135090 3.038226 2.475186 17 H 2.744280 3.305910 4.274561 2.697822 3.241944 18 H 4.301709 2.256228 2.727392 3.270701 2.708774 19 O 2.913024 3.497473 4.416010 3.745568 4.163249 20 O 4.407387 2.504664 2.918127 4.167201 3.747171 21 C 3.826242 3.207757 3.871883 4.336188 4.344919 22 H 3.690517 3.089400 3.727340 4.283630 4.289994 23 H 4.723655 4.207836 4.753704 5.380504 5.384925 11 12 13 14 15 11 H 0.000000 12 H 1.793208 0.000000 13 H 2.108918 2.762529 0.000000 14 H 2.763689 2.095285 1.793429 0.000000 15 C 3.421710 2.627789 4.013556 3.357132 0.000000 16 C 4.025538 3.375141 3.426847 2.636604 2.101169 17 H 3.719131 2.410250 4.299001 3.228540 1.075024 18 H 4.325230 3.265688 3.725084 2.420595 2.432787 19 O 4.629557 3.980504 5.117642 4.534207 1.354557 20 O 5.118726 4.543890 4.628896 3.986354 2.565352 21 C 5.181892 4.798176 5.193225 4.808808 2.344806 22 H 4.954477 4.960552 4.963314 4.967864 2.761957 23 H 6.244521 5.764139 6.250868 5.769374 3.216217 16 17 18 19 20 16 C 0.000000 17 H 2.417220 0.000000 18 H 1.076801 2.247852 0.000000 19 O 2.564448 2.038433 3.042879 0.000000 20 O 1.351001 3.035614 2.039247 2.260063 0.000000 21 C 2.364995 3.119765 3.140757 1.426549 1.461310 22 H 2.771126 3.729094 3.741004 2.104544 2.110606 23 H 3.222587 3.836171 3.844731 2.032968 2.047491 21 22 23 21 C 0.000000 22 H 1.087585 0.000000 23 H 1.085879 1.839597 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 0.581360 0.662684 1.477044 2 6 0 0.589511 -0.673086 1.473794 3 1 0 0.555972 -1.306558 2.352216 4 1 0 0.539358 1.290710 2.359032 5 6 0 0.711826 1.314816 0.123215 6 1 0 0.792079 2.425838 0.259311 7 6 0 0.725759 -1.313784 0.115752 8 1 0 0.823127 -2.424796 0.239994 9 6 0 1.981089 0.743921 -0.563652 10 6 0 1.986736 -0.722373 -0.569062 11 1 0 2.877967 1.067413 -0.024703 12 1 0 2.037830 1.062687 -1.608919 13 1 0 2.887167 -1.041468 -0.033251 14 1 0 2.045224 -1.032570 -1.616742 15 6 0 -0.457826 1.044805 -0.786328 16 6 0 -0.456362 -1.056363 -0.784167 17 1 0 -0.359392 1.108587 -1.854935 18 1 0 -0.361394 -1.139265 -1.853564 19 8 0 -1.739482 1.122088 -0.354809 20 8 0 -1.730403 -1.137921 -0.342160 21 6 0 -2.175475 0.016906 0.434828 22 1 0 -1.737908 0.007681 1.430464 23 1 0 -3.260653 0.003244 0.398309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9331210 1.2006438 1.0779677 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.4524417725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001166 0.003111 0.002500 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.348786133281E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9991 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 0.003968375 -0.003569948 -0.001124780 2 6 0.003692491 -0.000855287 0.003731911 3 1 -0.001800617 0.000899967 -0.001053117 4 1 -0.001815283 0.001234861 -0.000270360 5 6 0.001835552 -0.009858906 -0.021090986 6 1 -0.001786984 -0.001784147 0.002609560 7 6 0.001011084 0.013823148 0.018960394 8 1 -0.001386559 -0.003092713 0.000181980 9 6 0.003974463 -0.018891116 -0.041092132 10 6 0.001871272 0.026577527 0.036927980 11 1 0.001362834 -0.010621415 -0.008165688 12 1 -0.005051086 -0.008623848 -0.010951687 13 1 0.000780335 0.001844874 0.013398063 14 1 -0.005633359 0.005255729 0.012660395 15 6 -0.003113809 0.025120815 0.073470356 16 6 -0.001017345 -0.051011858 -0.058022951 17 1 -0.001736319 -0.004036561 -0.013919891 18 1 -0.001432111 0.009374518 0.009259811 19 8 0.002199919 0.002267928 -0.026039032 20 8 0.008550629 0.021294997 0.002727008 21 6 -0.006010631 0.000715217 0.010744259 22 1 0.003141148 -0.000563815 0.000094069 23 1 -0.001603998 0.004500033 -0.003035163 ------------------------------------------------------------------- Cartesian Forces: Max 0.073470356 RMS 0.017000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063342402 RMS 0.007183735 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= -2.88D-02 DEPred=-3.85D-02 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 7.66D-01 DXNew= 1.4270D+00 2.2986D+00 Trust test= 7.48D-01 RLast= 7.66D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00903 0.00989 0.01324 0.01657 Eigenvalues --- 0.01745 0.02161 0.02785 0.02835 0.03536 Eigenvalues --- 0.03760 0.04468 0.04503 0.04821 0.04844 Eigenvalues --- 0.05172 0.05383 0.05518 0.06394 0.06528 Eigenvalues --- 0.07257 0.07973 0.08063 0.08118 0.08257 Eigenvalues --- 0.09134 0.09645 0.09743 0.10736 0.11922 Eigenvalues --- 0.11955 0.12225 0.12591 0.13105 0.15918 Eigenvalues --- 0.15926 0.16727 0.18255 0.22729 0.25138 Eigenvalues --- 0.26328 0.26638 0.26702 0.28043 0.30088 Eigenvalues --- 0.30771 0.34125 0.36604 0.37022 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37253 0.40424 0.41818 Eigenvalues --- 0.48278 0.53007 1.27184 RFO step: Lambda=-3.80514926D-02 EMin= 3.60762015D-03 Quartic linear search produced a step of -0.06040. Iteration 1 RMS(Cart)= 0.04549625 RMS(Int)= 0.00969365 Iteration 2 RMS(Cart)= 0.01113642 RMS(Int)= 0.00110167 Iteration 3 RMS(Cart)= 0.00006278 RMS(Int)= 0.00110084 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00110084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52429 0.00834 -0.00035 0.01264 0.01260 2.53690 R2 2.04761 -0.00174 -0.00025 0.00055 0.00030 2.04792 R3 2.85039 0.00450 -0.00004 0.00829 0.00832 2.85870 R4 2.04757 -0.00175 -0.00025 0.00051 0.00026 2.04784 R5 2.84925 0.00422 -0.00011 0.00858 0.00865 2.85790 R6 2.12065 -0.00133 -0.00100 0.01055 0.00954 2.13019 R7 2.93287 -0.00034 -0.00212 0.02210 0.01973 2.95261 R8 2.84607 0.00840 0.00088 0.02165 0.02263 2.86870 R9 2.12059 -0.00126 -0.00100 0.01065 0.00964 2.13024 R10 2.93291 -0.00019 -0.00203 0.02104 0.01868 2.95159 R11 2.84937 0.00792 0.00098 0.02049 0.02162 2.87099 R12 2.77093 0.06334 0.02657 0.07445 0.10019 2.87113 R13 2.06966 0.00845 -0.00164 0.02905 0.02742 2.09708 R14 2.06786 0.00901 -0.00151 0.02881 0.02731 2.09517 R15 2.06982 0.00851 -0.00165 0.02924 0.02759 2.09742 R16 2.06774 0.00903 -0.00151 0.02885 0.02734 2.09508 R17 3.97063 -0.01973 0.02438 -0.36859 -0.34331 3.62733 R18 2.03150 0.00273 -0.00104 0.01527 0.01423 2.04573 R19 2.55974 0.01701 -0.00250 0.05654 0.05395 2.61369 R20 2.03486 0.00215 -0.00107 0.01519 0.01412 2.04898 R21 2.55302 0.01724 -0.00312 0.06431 0.06137 2.61439 R22 2.69579 0.00270 0.00242 -0.03181 -0.02978 2.66600 R23 2.76147 -0.00798 0.00355 -0.04868 -0.04535 2.71612 R24 2.05524 0.00302 0.00380 -0.03682 -0.03302 2.02222 R25 2.05201 0.00535 0.00315 -0.02624 -0.02309 2.02892 A1 2.19174 0.00012 -0.00248 0.02258 0.01995 2.21169 A2 2.01487 0.00156 0.00267 -0.01195 -0.00955 2.00532 A3 2.07528 -0.00150 -0.00020 -0.00890 -0.00925 2.06603 A4 2.19255 0.00022 -0.00246 0.02248 0.01982 2.21237 A5 2.01271 0.00137 0.00267 -0.01215 -0.00965 2.00306 A6 2.07667 -0.00141 -0.00023 -0.00862 -0.00905 2.06762 A7 1.90220 0.00179 0.00047 0.00122 0.00192 1.90413 A8 1.88486 0.00469 -0.00153 0.01468 0.01294 1.89780 A9 1.97943 -0.00617 0.00088 -0.00846 -0.00767 1.97176 A10 1.93838 -0.00618 -0.00097 -0.01388 -0.01499 1.92339 A11 1.88207 0.00449 -0.00122 0.03352 0.03193 1.91400 A12 1.87750 0.00103 0.00236 -0.02823 -0.02535 1.85214 A13 1.90586 0.00179 0.00040 0.00174 0.00236 1.90822 A14 1.88485 0.00480 -0.00157 0.01547 0.01369 1.89854 A15 1.97597 -0.00618 0.00091 -0.00918 -0.00839 1.96758 A16 1.93438 -0.00623 -0.00088 -0.01473 -0.01572 1.91866 A17 1.87877 0.00463 -0.00118 0.03353 0.03196 1.91073 A18 1.88448 0.00088 0.00231 -0.02797 -0.02510 1.85939 A19 1.95263 -0.00800 -0.00219 -0.02429 -0.02608 1.92655 A20 1.92121 -0.00206 0.00176 -0.01562 -0.01353 1.90767 A21 1.93692 -0.00217 0.00133 -0.01327 -0.01173 1.92519 A22 1.86923 0.00953 -0.00250 0.05606 0.05331 1.92255 A23 1.86249 0.00757 -0.00064 0.03269 0.03156 1.89405 A24 1.91937 -0.00429 0.00192 -0.03262 -0.03193 1.88743 A25 1.95659 -0.00800 -0.00219 -0.02454 -0.02640 1.93019 A26 1.91884 -0.00214 0.00178 -0.01574 -0.01358 1.90525 A27 1.93679 -0.00215 0.00132 -0.01343 -0.01188 1.92491 A28 1.86783 0.00960 -0.00247 0.05600 0.05327 1.92110 A29 1.86213 0.00754 -0.00069 0.03328 0.03215 1.89427 A30 1.91969 -0.00429 0.00192 -0.03270 -0.03204 1.88765 A31 1.74987 0.00631 -0.00206 0.05673 0.05421 1.80408 A32 2.11597 -0.00129 0.00000 -0.02040 -0.02546 2.09051 A33 2.13200 -0.00050 -0.00023 0.02216 0.01663 2.14863 A34 1.63112 0.00417 -0.00234 0.05980 0.05928 1.69041 A35 1.62821 0.00148 -0.00335 0.05265 0.04781 1.67603 A36 1.98222 -0.00245 0.00238 -0.06158 -0.06309 1.91913 A37 1.74354 0.00671 -0.00202 0.05705 0.05456 1.79810 A38 2.10649 -0.00135 0.00019 -0.02333 -0.02760 2.07889 A39 2.13384 -0.00131 -0.00014 0.01993 0.01352 2.14736 A40 1.64690 0.00328 -0.00183 0.05046 0.05045 1.69735 A41 1.63088 0.00230 -0.00415 0.06400 0.05858 1.68946 A42 1.98607 -0.00183 0.00223 -0.05905 -0.06069 1.92539 A43 2.00569 -0.00158 0.00422 -0.05324 -0.04771 1.95798 A44 1.99706 0.00002 0.00494 -0.06236 -0.05586 1.94120 A45 1.79758 -0.00229 0.00033 -0.00043 -0.00034 1.79723 A46 1.97180 0.00061 -0.00020 0.00259 0.00287 1.97466 A47 1.87189 -0.00041 0.00147 -0.01499 -0.01396 1.85793 A48 1.93640 0.00107 0.00003 0.00001 0.00041 1.93681 A49 1.85100 0.00026 0.00163 -0.01466 -0.01336 1.83764 A50 2.01834 0.00042 -0.00282 0.02357 0.02075 2.03908 D1 -0.00084 0.00001 -0.00003 0.00055 0.00054 -0.00031 D2 -3.08767 -0.00384 0.00039 -0.03617 -0.03586 -3.12353 D3 3.08521 0.00386 -0.00041 0.03719 0.03688 3.12209 D4 -0.00162 0.00002 0.00001 0.00047 0.00048 -0.00114 D5 -3.04743 -0.00209 -0.00049 -0.02215 -0.02213 -3.06956 D6 -0.93987 -0.00573 -0.00228 -0.02948 -0.03144 -0.97130 D7 1.13910 -0.00504 0.00016 -0.06003 -0.05909 1.08001 D8 0.04256 0.00153 -0.00094 0.01297 0.01198 0.05454 D9 2.15013 -0.00210 -0.00273 0.00564 0.00267 2.15280 D10 -2.05410 -0.00142 -0.00028 -0.02491 -0.02498 -2.07908 D11 3.04474 0.00200 0.00051 0.02139 0.02144 3.06618 D12 0.93989 0.00563 0.00225 0.02895 0.03091 0.97080 D13 -1.14567 0.00510 -0.00013 0.05911 0.05820 -1.08747 D14 -0.04597 -0.00162 0.00098 -0.01379 -0.01271 -0.05867 D15 -2.15081 0.00201 0.00273 -0.00623 -0.00325 -2.15406 D16 2.04681 0.00147 0.00035 0.02393 0.02405 2.07086 D17 0.90695 0.00026 -0.00079 0.02247 0.02179 0.92874 D18 -1.16918 -0.00520 0.00259 -0.02193 -0.01923 -1.18840 D19 2.98508 0.00308 -0.00218 0.03881 0.03668 3.02177 D20 2.99177 0.00174 -0.00170 0.02495 0.02325 3.01502 D21 0.91564 -0.00372 0.00168 -0.01945 -0.01776 0.89788 D22 -1.21329 0.00455 -0.00308 0.04129 0.03815 -1.17514 D23 -1.23560 0.00433 -0.00233 0.04071 0.03843 -1.19717 D24 2.97145 -0.00113 0.00105 -0.00369 -0.00259 2.96886 D25 0.84252 0.00714 -0.00372 0.05705 0.05333 0.89585 D26 -0.97867 0.00295 0.00225 0.01878 0.02115 -0.95752 D27 -2.73191 -0.00580 0.00636 -0.08421 -0.07735 -2.80926 D28 0.77584 0.00885 -0.00320 0.12781 0.12523 0.90106 D29 -3.08672 0.00147 0.00197 -0.00073 0.00113 -3.08559 D30 1.44322 -0.00728 0.00608 -0.10371 -0.09737 1.34585 D31 -1.33222 0.00737 -0.00348 0.10830 0.10520 -1.22701 D32 1.10452 0.00576 0.00253 0.01290 0.01590 1.12042 D33 -0.64873 -0.00299 0.00664 -0.09008 -0.08259 -0.73132 D34 2.85902 0.01166 -0.00292 0.12193 0.11998 2.97900 D35 -0.90421 -0.00030 0.00068 -0.02139 -0.02078 -0.92499 D36 1.17113 0.00520 -0.00263 0.02272 0.01998 1.19111 D37 -2.98441 -0.00308 0.00213 -0.03813 -0.03603 -3.02045 D38 -2.99112 -0.00180 0.00164 -0.02445 -0.02277 -3.01389 D39 -0.91578 0.00371 -0.00168 0.01966 0.01800 -0.89779 D40 1.21186 -0.00457 0.00308 -0.04119 -0.03802 1.17384 D41 1.23831 -0.00439 0.00220 -0.03992 -0.03775 1.20056 D42 -2.96954 0.00111 -0.00111 0.00418 0.00301 -2.96653 D43 -0.84190 -0.00717 0.00365 -0.05666 -0.05300 -0.89490 D44 0.99651 -0.00266 -0.00240 -0.01570 -0.01801 0.97849 D45 2.76185 0.00516 -0.00581 0.07443 0.06819 2.83004 D46 -0.75753 -0.00960 0.00397 -0.13803 -0.13459 -0.89212 D47 3.10470 -0.00111 -0.00216 0.00383 0.00192 3.10661 D48 -1.41315 0.00672 -0.00557 0.09396 0.08812 -1.32503 D49 1.35066 -0.00804 0.00421 -0.11850 -0.11467 1.23600 D50 -1.08926 -0.00545 -0.00261 -0.01046 -0.01338 -1.10265 D51 0.67608 0.00238 -0.00602 0.07967 0.07282 0.74890 D52 -2.84330 -0.01239 0.00375 -0.13279 -0.12996 -2.97326 D53 -0.00263 -0.00006 0.00006 -0.00068 -0.00059 -0.00322 D54 -2.10778 0.00107 0.00065 -0.00321 -0.00213 -2.10991 D55 2.12094 -0.00255 -0.00003 -0.01004 -0.01044 2.11050 D56 2.10400 -0.00118 -0.00055 0.00203 0.00107 2.10507 D57 -0.00116 -0.00004 0.00003 -0.00051 -0.00046 -0.00162 D58 -2.05562 -0.00366 -0.00065 -0.00733 -0.00878 -2.06439 D59 -2.12422 0.00245 0.00012 0.00880 0.00931 -2.11491 D60 2.05381 0.00358 0.00071 0.00626 0.00777 2.06158 D61 -0.00065 -0.00004 0.00003 -0.00056 -0.00054 -0.00119 D62 -0.01040 -0.00014 0.00009 -0.00193 -0.00201 -0.01242 D63 -2.14330 -0.00092 0.00065 -0.00203 -0.00184 -2.14513 D64 2.14671 0.00035 -0.00116 0.04534 0.04406 2.19077 D65 2.12950 0.00077 -0.00073 0.00279 0.00251 2.13201 D66 -0.00339 -0.00001 -0.00018 0.00268 0.00269 -0.00070 D67 -1.99657 0.00125 -0.00199 0.05006 0.04858 -1.94798 D68 -2.16615 -0.00119 0.00134 -0.04898 -0.04768 -2.21383 D69 1.98415 -0.00197 0.00189 -0.04908 -0.04750 1.93664 D70 -0.00903 -0.00071 0.00008 -0.00170 -0.00161 -0.01064 D71 -1.33113 -0.00858 0.00388 -0.11309 -0.10931 -1.44044 D72 0.48912 -0.00013 -0.00078 -0.00515 -0.00504 0.48408 D73 2.15101 0.00485 -0.00477 0.07770 0.07065 2.22166 D74 1.35571 0.00839 -0.00448 0.12215 0.11779 1.47350 D75 -0.45910 -0.00092 0.00065 0.00658 0.00612 -0.45298 D76 -2.13988 -0.00535 0.00447 -0.07120 -0.06455 -2.20443 D77 -0.82847 0.00083 0.00135 0.01373 0.01438 -0.81409 D78 1.26172 0.00100 0.00149 0.01479 0.01612 1.27784 D79 -2.77703 0.00167 -0.00120 0.03577 0.03437 -2.74265 D80 0.81416 -0.00083 -0.00097 -0.01880 -0.01884 0.79531 D81 -1.30031 -0.00074 -0.00095 -0.02162 -0.02224 -1.32255 D82 2.77811 -0.00212 0.00144 -0.04095 -0.03916 2.73895 Item Value Threshold Converged? Maximum Force 0.063342 0.000450 NO RMS Force 0.007184 0.000300 NO Maximum Displacement 0.164642 0.001800 NO RMS Displacement 0.045542 0.001200 NO Predicted change in Energy=-2.653856D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919495 3.402354 -1.692682 2 6 0 -2.945130 4.078035 -0.532932 3 1 0 -2.089723 4.395213 0.051888 4 1 0 -2.038849 3.067219 -2.228011 5 6 0 -4.279254 3.073293 -2.268196 6 1 0 -4.145496 2.444555 -3.194202 7 6 0 -4.330191 4.389725 -0.011760 8 1 0 -4.246504 4.884466 0.997681 9 6 0 -5.101013 2.287491 -1.196523 10 6 0 -5.132108 3.055311 0.114150 11 1 0 -4.643298 1.288206 -1.043478 12 1 0 -6.143775 2.140146 -1.543201 13 1 0 -4.691228 2.440549 0.926297 14 1 0 -6.189112 3.265118 0.374675 15 6 0 -5.095668 4.308550 -2.602981 16 6 0 -5.123075 5.283792 -0.949915 17 1 0 -6.168498 4.227660 -2.723042 18 1 0 -6.200491 5.338700 -0.841269 19 8 0 -4.611054 5.347591 -3.376629 20 8 0 -4.629817 6.474091 -1.453786 21 6 0 -3.828960 6.250650 -2.626205 22 1 0 -2.868285 5.858362 -2.364751 23 1 0 -3.843121 7.181860 -3.160428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342469 0.000000 3 H 2.172053 1.083668 0.000000 4 H 1.083711 2.171725 2.638957 0.000000 5 C 1.512760 2.408430 3.453159 2.240774 0.000000 6 H 2.162181 3.345370 4.309104 2.399833 1.127249 7 C 2.406338 1.512337 2.241378 3.451237 2.612870 8 H 3.345992 2.164874 2.405327 4.310594 3.734618 9 C 2.499623 2.879971 3.881867 3.323972 1.562452 10 C 2.877627 2.499510 3.324954 3.879963 2.530466 11 H 2.804030 3.305688 4.168220 3.369147 2.195221 12 H 3.465761 3.873937 4.905606 4.263665 2.207446 13 H 3.305020 2.803492 3.369441 4.168631 3.282510 14 H 3.870813 3.465256 4.264539 4.902837 3.266361 15 C 2.526968 2.993836 4.011427 3.320489 1.518049 16 C 2.991200 2.524118 3.315782 4.007390 2.708542 17 H 3.506964 3.899881 4.936063 4.318065 2.260241 18 H 3.903752 3.504529 4.311185 4.939833 3.295352 19 O 3.079123 3.531811 4.361062 3.624316 2.551695 20 O 3.523895 3.070379 3.611214 4.349634 3.514481 21 C 3.132313 3.143757 3.693207 3.673866 3.229014 22 H 2.546816 2.555588 2.930377 2.914986 3.123582 23 H 4.158368 4.164595 4.599868 4.588581 4.226891 6 7 8 9 10 6 H 0.000000 7 C 3.734399 0.000000 8 H 4.851315 1.127273 0.000000 9 C 2.220001 2.533223 3.505567 0.000000 10 C 3.505941 1.561917 2.216016 1.519335 0.000000 11 H 2.492100 3.283580 4.154138 1.109728 2.168340 12 H 2.609902 3.270322 4.193687 1.108714 2.146581 13 H 4.156483 2.193077 2.485077 2.167421 1.109905 14 H 4.193634 2.206731 2.604641 2.146712 1.108670 15 C 2.174131 2.703141 3.743999 2.462282 2.992447 16 C 3.748834 1.519262 2.172780 3.006513 2.469503 17 H 2.737516 3.279739 4.239014 2.689617 3.240088 18 H 4.258565 2.255363 2.721421 3.262658 2.695948 19 O 2.945784 3.509805 4.413838 3.789081 4.208513 20 O 4.415968 2.552214 2.946783 4.220880 3.794572 21 C 3.861241 3.248015 3.895299 4.400993 4.406579 22 H 3.738093 3.135383 3.762168 4.370463 4.373435 23 H 4.747066 4.236433 4.767663 5.421629 5.423353 11 12 13 14 15 11 H 0.000000 12 H 1.796373 0.000000 13 H 2.282587 2.880721 0.000000 14 H 2.882512 2.223929 1.796623 0.000000 15 C 3.429164 2.631281 4.013577 3.339282 0.000000 16 C 4.025375 3.358024 3.433758 2.639322 1.919499 17 H 3.713160 2.397989 4.323629 3.243880 1.082554 18 H 4.344219 3.275161 3.715029 2.403829 2.320663 19 O 4.682226 3.999800 5.193504 4.571568 1.383108 20 O 5.202108 4.591638 4.683804 4.009012 2.495442 21 C 5.272004 4.840198 5.280213 4.846545 2.318802 22 H 5.077672 5.022839 5.082869 5.025660 2.723950 23 H 6.313233 5.772982 6.316695 5.774210 3.183635 16 17 18 19 20 16 C 0.000000 17 H 2.313504 0.000000 18 H 1.084271 2.185522 0.000000 19 O 2.480962 2.026587 2.992397 0.000000 20 O 1.383474 3.004164 2.032562 2.228604 0.000000 21 C 2.327981 3.094400 3.105127 1.410788 1.437311 22 H 2.723227 3.698509 3.700627 2.078949 2.076529 23 H 3.182344 3.784968 3.785886 2.000252 2.008097 21 22 23 21 C 0.000000 22 H 1.070114 0.000000 23 H 1.073660 1.826213 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 0.651801 0.660200 1.500221 2 6 0 0.654495 -0.682240 1.491862 3 1 0 0.624845 -1.336217 2.355442 4 1 0 0.619267 1.302680 2.372340 5 6 0 0.726179 1.305708 0.134121 6 1 0 0.794268 2.424075 0.257855 7 6 0 0.729920 -1.307102 0.116717 8 1 0 0.806495 -2.427072 0.219409 9 6 0 1.991527 0.766853 -0.607355 10 6 0 1.991067 -0.752437 -0.619109 11 1 0 2.902990 1.145006 -0.099684 12 1 0 2.005687 1.127159 -1.655795 13 1 0 2.903743 -1.137503 -0.118475 14 1 0 2.003763 -1.096704 -1.672897 15 6 0 -0.458989 0.960735 -0.749532 16 6 0 -0.466165 -0.958748 -0.752873 17 1 0 -0.386291 1.091506 -1.821696 18 1 0 -0.395163 -1.093993 -1.826331 19 8 0 -1.772743 1.110215 -0.343706 20 8 0 -1.775054 -1.118367 -0.334147 21 6 0 -2.219803 0.016622 0.427340 22 1 0 -1.806787 0.001222 1.414419 23 1 0 -3.290627 0.007508 0.349885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547738 1.1677054 1.0640390 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.3848027599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.001703 -0.007247 0.001353 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.658688658531E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9983 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 -0.001001654 0.002621480 0.004007285 2 6 -0.000995099 -0.002484709 -0.004296669 3 1 -0.001709394 -0.000969628 -0.002185937 4 1 -0.001797687 0.001346898 0.001908737 5 6 -0.000406663 -0.010493516 -0.017789251 6 1 -0.002614710 0.002537556 0.004670721 7 6 -0.000798975 0.010937271 0.017904038 8 1 -0.001924999 -0.002737701 -0.004612151 9 6 0.003434999 -0.004667189 -0.011870248 10 6 0.002743830 0.007897323 0.010138928 11 1 -0.001990483 0.001779527 -0.002580060 12 1 0.003173087 -0.003597485 -0.002927010 13 1 -0.002140125 0.003023299 -0.000297874 14 1 0.002965805 0.000870015 0.004600738 15 6 -0.005013801 0.029591545 0.074559551 16 6 -0.003541939 -0.049160960 -0.060511249 17 1 -0.001296388 -0.006755608 -0.013944418 18 1 -0.000937189 0.008688606 0.011636253 19 8 -0.000923482 -0.016647775 -0.031070904 20 8 0.002837817 0.013263313 0.021725841 21 6 -0.002827777 0.007303411 0.006740411 22 1 0.013237852 -0.004744775 0.002111708 23 1 0.001526976 0.012399102 -0.007918441 ------------------------------------------------------------------- Cartesian Forces: Max 0.074559551 RMS 0.015636557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024689776 RMS 0.004820754 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= -3.10D-02 DEPred=-2.65D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-01 DXNew= 2.4000D+00 1.9106D+00 Trust test= 1.17D+00 RLast= 6.37D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.00860 0.00912 0.00974 0.01312 Eigenvalues --- 0.01672 0.01992 0.02812 0.02950 0.03622 Eigenvalues --- 0.03871 0.04491 0.04578 0.04878 0.04890 Eigenvalues --- 0.05162 0.05279 0.05695 0.06342 0.06485 Eigenvalues --- 0.07093 0.07858 0.07893 0.08018 0.08079 Eigenvalues --- 0.09077 0.09324 0.09800 0.10515 0.11943 Eigenvalues --- 0.12173 0.12540 0.12703 0.13008 0.15990 Eigenvalues --- 0.16031 0.16806 0.18247 0.22746 0.24764 Eigenvalues --- 0.25093 0.26304 0.26641 0.27446 0.30149 Eigenvalues --- 0.30618 0.36169 0.36876 0.37011 0.37186 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37242 0.40201 0.45764 Eigenvalues --- 0.51747 0.57976 1.26870 RFO step: Lambda=-4.14827282D-02 EMin= 3.74199793D-03 Quartic linear search produced a step of 1.44653. Iteration 1 RMS(Cart)= 0.05132779 RMS(Int)= 0.04693394 Iteration 2 RMS(Cart)= 0.02621316 RMS(Int)= 0.01987210 Iteration 3 RMS(Cart)= 0.02161404 RMS(Int)= 0.00837923 Iteration 4 RMS(Cart)= 0.00024956 RMS(Int)= 0.00837728 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00837728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53690 -0.00615 0.01823 -0.02535 -0.00645 2.53045 R2 2.04792 -0.00282 0.00044 -0.00771 -0.00727 2.04065 R3 2.85870 -0.00192 0.01203 -0.01856 -0.00662 2.85209 R4 2.04784 -0.00281 0.00038 -0.00769 -0.00732 2.04052 R5 2.85790 -0.00218 0.01252 -0.01841 -0.00527 2.85263 R6 2.13019 -0.00556 0.01380 -0.01419 -0.00039 2.12981 R7 2.95261 -0.00603 0.02854 -0.02194 0.00677 2.95937 R8 2.86870 0.00084 0.03273 0.00025 0.03275 2.90145 R9 2.13024 -0.00547 0.01395 -0.01392 0.00003 2.13027 R10 2.95159 -0.00579 0.02702 -0.02137 0.00533 2.95692 R11 2.87099 0.00031 0.03127 0.00011 0.03131 2.90230 R12 2.87113 0.01430 0.14493 -0.08592 0.05875 2.92988 R13 2.09708 -0.00278 0.03966 -0.01392 0.02574 2.12282 R14 2.09517 -0.00159 0.03950 -0.01011 0.02939 2.12455 R15 2.09742 -0.00274 0.03991 -0.01382 0.02609 2.12350 R16 2.09508 -0.00158 0.03955 -0.01010 0.02945 2.12453 R17 3.62733 -0.02469 -0.49660 -0.32491 -0.82681 2.80052 R18 2.04573 0.00334 0.02058 0.01425 0.03483 2.08056 R19 2.61369 0.01219 0.07804 0.04111 0.11752 2.73121 R20 2.04898 0.00254 0.02042 0.01218 0.03260 2.08158 R21 2.61439 0.01041 0.08877 0.03600 0.12395 2.73834 R22 2.66600 0.01753 -0.04308 0.04106 0.00139 2.66740 R23 2.71612 0.00861 -0.06560 0.03294 -0.02846 2.68766 R24 2.02222 0.01414 -0.04776 0.04245 -0.00531 2.01691 R25 2.02892 0.01467 -0.03340 0.04470 0.01130 2.04022 A1 2.21169 -0.00117 0.02885 0.00116 0.02916 2.24085 A2 2.00532 0.00066 -0.01382 -0.01215 -0.02673 1.97858 A3 2.06603 0.00053 -0.01338 0.01112 -0.00303 2.06300 A4 2.21237 -0.00109 0.02866 0.00098 0.02844 2.24081 A5 2.00306 0.00054 -0.01395 -0.01157 -0.02565 1.97741 A6 2.06762 0.00057 -0.01309 0.01072 -0.00346 2.06416 A7 1.90413 0.00176 0.00278 0.00771 0.01092 1.91504 A8 1.89780 0.00116 0.01872 -0.00600 0.01160 1.90940 A9 1.97176 -0.00476 -0.01109 -0.02465 -0.03612 1.93565 A10 1.92339 -0.00259 -0.02169 0.00203 -0.01893 1.90446 A11 1.91400 0.00195 0.04619 0.01401 0.06063 1.97464 A12 1.85214 0.00240 -0.03668 0.00689 -0.03038 1.82176 A13 1.90822 0.00165 0.00341 0.00638 0.01012 1.91833 A14 1.89854 0.00132 0.01981 -0.00588 0.01283 1.91137 A15 1.96758 -0.00484 -0.01214 -0.02415 -0.03708 1.93050 A16 1.91866 -0.00250 -0.02274 0.00384 -0.01807 1.90059 A17 1.91073 0.00225 0.04623 0.01604 0.06267 1.97340 A18 1.85939 0.00205 -0.03630 0.00391 -0.03254 1.82685 A19 1.92655 -0.00261 -0.03773 0.00040 -0.03668 1.88986 A20 1.90767 -0.00010 -0.01958 0.00442 -0.01418 1.89349 A21 1.92519 -0.00088 -0.01696 -0.00342 -0.01946 1.90573 A22 1.92255 0.00317 0.07712 0.00446 0.08100 2.00354 A23 1.89405 0.00236 0.04565 0.00149 0.04557 1.93962 A24 1.88743 -0.00190 -0.04619 -0.00753 -0.05817 1.82926 A25 1.93019 -0.00279 -0.03819 -0.00088 -0.03889 1.89130 A26 1.90525 -0.00009 -0.01965 0.00549 -0.01281 1.89245 A27 1.92491 -0.00074 -0.01719 -0.00328 -0.01947 1.90544 A28 1.92110 0.00329 0.07706 0.00499 0.08140 2.00251 A29 1.89427 0.00232 0.04650 0.00106 0.04625 1.94052 A30 1.88765 -0.00194 -0.04634 -0.00755 -0.05845 1.82921 A31 1.80408 0.00312 0.07842 0.03839 0.11753 1.92161 A32 2.09051 -0.00057 -0.03682 -0.02396 -0.10084 1.98967 A33 2.14863 -0.00756 0.02406 -0.06732 -0.07401 2.07462 A34 1.69041 0.00384 0.08576 0.06658 0.16395 1.85436 A35 1.67603 0.00691 0.06916 0.06997 0.13591 1.81194 A36 1.91913 0.00108 -0.09127 0.00225 -0.12798 1.79115 A37 1.79810 0.00392 0.07892 0.04122 0.12152 1.91962 A38 2.07889 -0.00021 -0.03993 -0.01822 -0.09541 1.98348 A39 2.14736 -0.00867 0.01956 -0.07146 -0.08667 2.06069 A40 1.69735 0.00316 0.07297 0.06491 0.14851 1.84586 A41 1.68946 0.00680 0.08473 0.06243 0.14597 1.83543 A42 1.92539 0.00162 -0.08778 0.00156 -0.12452 1.80087 A43 1.95798 -0.00552 -0.06901 -0.04792 -0.11683 1.84115 A44 1.94120 -0.00252 -0.08080 -0.03732 -0.11734 1.82386 A45 1.79723 -0.00416 -0.00049 -0.01802 -0.01252 1.78471 A46 1.97466 -0.00110 0.00415 -0.01748 -0.01452 1.96015 A47 1.85793 0.00248 -0.02019 0.02103 -0.00084 1.85709 A48 1.93681 0.00016 0.00060 -0.00605 -0.00727 1.92954 A49 1.83764 0.00404 -0.01932 0.03248 0.01187 1.84951 A50 2.03908 -0.00143 0.03001 -0.00952 0.02057 2.05965 D1 -0.00031 0.00008 0.00078 0.00084 0.00174 0.00144 D2 -3.12353 -0.00118 -0.05188 -0.00749 -0.06096 3.09869 D3 3.12209 0.00134 0.05335 0.00879 0.06385 -3.09725 D4 -0.00114 0.00008 0.00069 0.00045 0.00115 0.00001 D5 -3.06956 -0.00079 -0.03201 -0.01717 -0.04897 -3.11853 D6 -0.97130 -0.00220 -0.04547 -0.01371 -0.05846 -1.02976 D7 1.08001 -0.00133 -0.08547 -0.02396 -0.10954 0.97046 D8 0.05454 0.00034 0.01733 -0.01002 0.00668 0.06122 D9 2.15280 -0.00107 0.00387 -0.00657 -0.00281 2.14999 D10 -2.07908 -0.00020 -0.03613 -0.01681 -0.05390 -2.13297 D11 3.06618 0.00084 0.03102 0.01855 0.04980 3.11598 D12 0.97080 0.00210 0.04471 0.01362 0.05793 1.02873 D13 -1.08747 0.00163 0.08419 0.02727 0.11157 -0.97590 D14 -0.05867 -0.00029 -0.01838 0.01104 -0.00639 -0.06507 D15 -2.15406 0.00097 -0.00469 0.00611 0.00174 -2.15232 D16 2.07086 0.00050 0.03479 0.01976 0.05538 2.12624 D17 0.92874 0.00024 0.03152 0.01943 0.05087 0.97961 D18 -1.18840 -0.00198 -0.02781 0.01077 -0.01680 -1.20521 D19 3.02177 0.00094 0.05306 0.01934 0.07199 3.09375 D20 3.01502 0.00155 0.03364 0.02637 0.05985 3.07488 D21 0.89788 -0.00066 -0.02569 0.01772 -0.00782 0.89006 D22 -1.17514 0.00226 0.05518 0.02629 0.08097 -1.09416 D23 -1.19717 0.00388 0.05559 0.04811 0.10441 -1.09276 D24 2.96886 0.00167 -0.00374 0.03945 0.03674 3.00560 D25 0.89585 0.00459 0.07714 0.04802 0.12553 1.02138 D26 -0.95752 0.00025 0.03059 -0.00432 0.02717 -0.93035 D27 -2.80926 -0.00629 -0.11188 -0.10141 -0.20289 -3.01214 D28 0.90106 0.00805 0.18115 0.08386 0.25391 1.15498 D29 -3.08559 -0.00015 0.00163 -0.00744 -0.00523 -3.09082 D30 1.34585 -0.00669 -0.14085 -0.10453 -0.23528 1.11057 D31 -1.22701 0.00765 0.15218 0.08074 0.22152 -1.00549 D32 1.12042 0.00052 0.02301 -0.02118 0.00365 1.12407 D33 -0.73132 -0.00601 -0.11947 -0.11827 -0.22640 -0.95772 D34 2.97900 0.00832 0.17356 0.06700 0.23040 -3.07379 D35 -0.92499 -0.00025 -0.03006 -0.01986 -0.04954 -0.97453 D36 1.19111 0.00201 0.02890 -0.01065 0.01815 1.20926 D37 -3.02045 -0.00086 -0.05212 -0.01848 -0.07002 -3.09047 D38 -3.01389 -0.00157 -0.03293 -0.02634 -0.05876 -3.07265 D39 -0.89779 0.00069 0.02603 -0.01713 0.00893 -0.88886 D40 1.17384 -0.00218 -0.05499 -0.02496 -0.07924 1.09460 D41 1.20056 -0.00410 -0.05461 -0.04974 -0.10499 1.09557 D42 -2.96653 -0.00184 0.00436 -0.04053 -0.03729 -3.00382 D43 -0.89490 -0.00471 -0.07667 -0.04836 -0.12547 -1.02037 D44 0.97849 -0.00043 -0.02606 -0.00065 -0.02725 0.95125 D45 2.83004 0.00586 0.09864 0.09740 0.18666 3.01670 D46 -0.89212 -0.00818 -0.19470 -0.07943 -0.26186 -1.15398 D47 3.10661 0.00001 0.00277 0.00258 0.00458 3.11119 D48 -1.32503 0.00630 0.12747 0.10063 0.21849 -1.10654 D49 1.23600 -0.00774 -0.16587 -0.07619 -0.23004 1.00596 D50 -1.10265 -0.00059 -0.01936 0.01792 -0.00319 -1.10584 D51 0.74890 0.00569 0.10533 0.11597 0.21072 0.95962 D52 -2.97326 -0.00834 -0.18800 -0.06086 -0.23781 3.07212 D53 -0.00322 -0.00007 -0.00086 0.00047 -0.00033 -0.00355 D54 -2.10991 -0.00029 -0.00308 -0.00908 -0.01090 -2.12081 D55 2.11050 -0.00122 -0.01510 -0.00345 -0.01991 2.09059 D56 2.10507 0.00018 0.00155 0.00915 0.00962 2.11468 D57 -0.00162 -0.00004 -0.00067 -0.00040 -0.00096 -0.00258 D58 -2.06439 -0.00097 -0.01269 0.00523 -0.00997 -2.07436 D59 -2.11491 0.00112 0.01346 0.00349 0.01832 -2.09659 D60 2.06158 0.00089 0.01124 -0.00607 0.00775 2.06933 D61 -0.00119 -0.00004 -0.00078 -0.00043 -0.00126 -0.00245 D62 -0.01242 0.00012 -0.00291 0.00267 -0.00079 -0.01321 D63 -2.14513 -0.00193 -0.00266 -0.01300 -0.01655 -2.16169 D64 2.19077 -0.00541 0.06373 -0.03767 0.03211 2.22288 D65 2.13201 0.00182 0.00363 0.01243 0.01727 2.14928 D66 -0.00070 -0.00023 0.00389 -0.00325 0.00151 0.00081 D67 -1.94798 -0.00371 0.07028 -0.02791 0.05018 -1.89781 D68 -2.21383 0.00471 -0.06897 0.03718 -0.03817 -2.25200 D69 1.93664 0.00266 -0.06872 0.02150 -0.05393 1.88271 D70 -0.01064 -0.00082 -0.00233 -0.00317 -0.00526 -0.01590 D71 -1.44044 -0.00709 -0.15812 -0.09070 -0.23721 -1.67765 D72 0.48408 -0.00081 -0.00729 -0.01533 -0.02086 0.46322 D73 2.22166 0.00618 0.10220 0.08378 0.17029 2.39195 D74 1.47350 0.00653 0.17039 0.08690 0.24389 1.71740 D75 -0.45298 -0.00018 0.00885 0.01572 0.02221 -0.43077 D76 -2.20443 -0.00662 -0.09337 -0.07972 -0.15736 -2.36179 D77 -0.81409 0.00453 0.02080 0.05380 0.07441 -0.73968 D78 1.27784 0.00156 0.02332 0.02634 0.05106 1.32891 D79 -2.74265 0.00086 0.04972 0.01775 0.06666 -2.67599 D80 0.79531 -0.00374 -0.02726 -0.04886 -0.07492 0.72039 D81 -1.32255 -0.00007 -0.03217 -0.01451 -0.04719 -1.36975 D82 2.73895 -0.00119 -0.05665 -0.02123 -0.07655 2.66241 Item Value Threshold Converged? Maximum Force 0.024690 0.000450 NO RMS Force 0.004821 0.000300 NO Maximum Displacement 0.379275 0.001800 NO RMS Displacement 0.062734 0.001200 NO Predicted change in Energy=-4.680844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901690 3.363220 -1.669917 2 6 0 -2.926852 4.038865 -0.514086 3 1 0 -2.093286 4.392635 0.074112 4 1 0 -2.042885 3.039226 -2.238765 5 6 0 -4.274889 3.088995 -2.232936 6 1 0 -4.183195 2.499050 -3.188859 7 6 0 -4.323480 4.367896 -0.045151 8 1 0 -4.279174 4.910774 0.941815 9 6 0 -5.106069 2.260043 -1.196384 10 6 0 -5.137821 3.044716 0.140438 11 1 0 -4.663786 1.229726 -1.127484 12 1 0 -6.144135 2.100905 -1.597715 13 1 0 -4.716854 2.489167 1.021844 14 1 0 -6.191968 3.298515 0.437601 15 6 0 -5.067939 4.392752 -2.402278 16 6 0 -5.087435 5.146398 -1.126395 17 1 0 -6.120693 4.242696 -2.687512 18 1 0 -6.151287 5.304417 -0.888486 19 8 0 -4.613807 5.364954 -3.370505 20 8 0 -4.623376 6.476760 -1.464896 21 6 0 -3.842083 6.293327 -2.639089 22 1 0 -2.876789 5.911466 -2.391038 23 1 0 -3.894650 7.226434 -3.179614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339057 0.000000 3 H 2.180562 1.079797 0.000000 4 H 1.079864 2.180640 2.680234 0.000000 5 C 1.509259 2.381995 3.432395 2.232566 0.000000 6 H 2.167079 3.332242 4.312814 2.403205 1.127046 7 C 2.381329 1.509547 2.233517 3.431970 2.534631 8 H 3.333696 2.169942 2.408212 4.315063 3.660320 9 C 2.510083 2.894603 3.903712 3.328179 1.566033 10 C 2.894669 2.510999 3.330237 3.903750 2.525770 11 H 2.819754 3.359235 4.249152 3.373182 2.197759 12 H 3.480244 3.909073 4.945342 4.255777 2.207692 13 H 3.362197 2.822190 3.377054 4.252558 3.338970 14 H 3.907908 3.480634 4.257748 4.944194 3.294064 15 C 2.507772 2.876587 3.870538 3.318090 1.535379 16 C 2.872737 2.503931 3.312748 3.866112 2.473373 17 H 3.488690 3.868585 4.885597 4.275305 2.223659 18 H 3.865069 3.484074 4.269111 4.881936 3.199455 19 O 3.135328 3.572598 4.377649 3.646846 2.566889 20 O 3.563757 3.118584 3.621253 4.367430 3.491172 21 C 3.226323 3.230461 3.745981 3.739858 3.258838 22 H 2.648432 2.651808 2.999614 2.994719 3.153732 23 H 4.264924 4.266411 4.675688 4.674070 4.261359 6 7 8 9 10 6 H 0.000000 7 C 3.659941 0.000000 8 H 4.784150 1.127289 0.000000 9 C 2.208795 2.526030 3.504572 0.000000 10 C 3.506177 1.564736 2.204915 1.550423 0.000000 11 H 2.468080 3.336969 4.240287 1.123350 2.264182 12 H 2.556471 3.296132 4.221689 1.124265 2.219149 13 H 4.244398 2.196097 2.462143 2.263741 1.123710 14 H 4.222029 2.206326 2.551939 2.219799 1.124254 15 C 2.233291 2.472020 3.474687 2.450323 2.878799 16 C 3.475609 1.535833 2.233002 2.887264 2.454480 17 H 2.654345 3.198081 4.124262 2.680268 3.224670 18 H 4.127370 2.220172 2.647595 3.233496 2.681799 19 O 2.903761 3.483733 4.349064 3.822250 4.240850 20 O 4.357521 2.559868 2.891893 4.252740 3.823699 21 C 3.849044 3.266121 3.863337 4.466144 4.467458 22 H 3.740026 3.158910 3.751797 4.441821 4.442847 23 H 4.736190 4.263801 4.743028 5.483227 5.482243 11 12 13 14 15 11 H 0.000000 12 H 1.780871 0.000000 13 H 2.491710 3.008317 0.000000 14 H 3.010767 2.362006 1.781108 0.000000 15 C 3.434119 2.656705 3.933384 3.244335 0.000000 16 C 3.939518 3.257881 3.437025 2.660968 1.481971 17 H 3.692459 2.403222 4.336467 3.265408 1.100985 18 H 4.344293 3.281089 3.692233 2.404954 2.072762 19 O 4.704652 4.017300 5.251047 4.611120 1.445294 20 O 5.258027 4.634486 4.700374 4.022589 2.327962 21 C 5.347915 4.894927 5.351569 4.894577 2.273981 22 H 5.168038 5.081858 5.171628 5.081252 2.666037 23 H 6.384615 5.816669 6.385136 5.812957 3.163955 16 17 18 19 20 16 C 0.000000 17 H 2.078795 0.000000 18 H 1.101522 2.089182 0.000000 19 O 2.303935 1.999162 2.920261 0.000000 20 O 1.449067 2.954284 2.010261 2.206252 0.000000 21 C 2.270373 3.065860 3.061859 1.411525 1.422251 22 H 2.659249 3.660001 3.653561 2.067671 2.056177 23 H 3.156738 3.755014 3.746442 2.004678 2.008311 21 22 23 21 C 0.000000 22 H 1.067305 0.000000 23 H 1.079638 1.840390 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 0.693852 0.646501 1.518472 2 6 0 0.692029 -0.692408 1.498648 3 1 0 0.634841 -1.375310 2.333115 4 1 0 0.639701 1.304624 2.372901 5 6 0 0.725416 1.265442 0.142325 6 1 0 0.749822 2.388733 0.230944 7 6 0 0.722000 -1.268894 0.103837 8 1 0 0.746133 -2.394800 0.154184 9 6 0 2.007872 0.782793 -0.615842 10 6 0 2.003126 -0.767409 -0.641566 11 1 0 2.906862 1.243042 -0.124006 12 1 0 2.002344 1.205477 -1.657609 13 1 0 2.901200 -1.248286 -0.167281 14 1 0 1.992550 -1.156190 -1.696405 15 6 0 -0.440236 0.753109 -0.715672 16 6 0 -0.449468 -0.728768 -0.729655 17 1 0 -0.394522 1.070810 -1.768831 18 1 0 -0.406555 -1.018214 -1.791601 19 8 0 -1.790816 1.103135 -0.338459 20 8 0 -1.793786 -1.103115 -0.339180 21 6 0 -2.268638 0.007294 0.412023 22 1 0 -1.868947 -0.011197 1.401490 23 1 0 -3.342320 0.005192 0.298794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0454168 1.1489953 1.0729500 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0961539608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004084 -0.001715 0.000643 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.919290745908E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9976 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 0.000652945 0.001674193 -0.001334859 2 6 0.000439323 0.001770988 -0.000585317 3 1 0.000496889 -0.002699130 -0.001349959 4 1 0.000423931 -0.000080729 0.003075803 5 6 0.000784810 -0.021382167 -0.017503824 6 1 -0.003233102 0.007277718 0.004344035 7 6 0.000339951 0.005110425 0.027188664 8 1 -0.002517008 -0.000120148 -0.008739537 9 6 -0.000816237 -0.004048667 -0.000080755 10 6 -0.000840006 -0.002505119 0.003628827 11 1 -0.003320624 0.011626741 0.005131193 12 1 0.008982108 0.001194094 0.005333890 13 1 -0.002993402 0.001137693 -0.012801194 14 1 0.009139011 -0.003957877 -0.003398381 15 6 -0.009713480 -0.021019431 -0.039812579 16 6 -0.012680367 0.024935103 0.042291538 17 1 -0.005727816 -0.010212611 -0.014050270 18 1 -0.006012576 0.008173463 0.015459995 19 8 0.002948116 -0.026230692 -0.023408059 20 8 0.001575979 0.000927579 0.029206717 21 6 0.001638986 0.021675231 -0.007012018 22 1 0.017038547 -0.003809977 0.001080069 23 1 0.003394022 0.010563320 -0.006663981 ------------------------------------------------------------------- Cartesian Forces: Max 0.042291538 RMS 0.012506561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062260546 RMS 0.007893673 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= -2.61D-02 DEPred=-4.68D-02 R= 5.57D-01 TightC=F SS= 1.41D+00 RLast= 1.40D+00 DXNew= 3.2133D+00 4.1878D+00 Trust test= 5.57D-01 RLast= 1.40D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00389 0.00718 0.00946 0.01321 0.01712 Eigenvalues --- 0.01979 0.02267 0.03167 0.03556 0.03725 Eigenvalues --- 0.04190 0.04441 0.04599 0.04648 0.04912 Eigenvalues --- 0.04928 0.05007 0.05777 0.06477 0.06841 Eigenvalues --- 0.07552 0.07735 0.07766 0.08086 0.08355 Eigenvalues --- 0.08909 0.09533 0.09769 0.10442 0.11968 Eigenvalues --- 0.12118 0.12456 0.12513 0.15279 0.15954 Eigenvalues --- 0.15997 0.17114 0.18381 0.22109 0.24154 Eigenvalues --- 0.24877 0.26193 0.26561 0.27567 0.29641 Eigenvalues --- 0.30654 0.35743 0.36633 0.37090 0.37212 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37235 0.37363 0.40072 0.46072 Eigenvalues --- 0.52673 0.57989 1.26718 RFO step: Lambda=-3.03564080D-02 EMin= 3.88603575D-03 Quartic linear search produced a step of -0.23070. Iteration 1 RMS(Cart)= 0.04843645 RMS(Int)= 0.00485187 Iteration 2 RMS(Cart)= 0.00522789 RMS(Int)= 0.00157703 Iteration 3 RMS(Cart)= 0.00001998 RMS(Int)= 0.00157697 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00157697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53045 0.00431 0.00149 0.00625 0.00781 2.53826 R2 2.04065 -0.00126 0.00168 -0.00637 -0.00470 2.03595 R3 2.85209 0.00360 0.00153 0.00863 0.01021 2.86229 R4 2.04052 -0.00124 0.00169 -0.00634 -0.00465 2.03587 R5 2.85263 0.00341 0.00122 0.00884 0.01007 2.86270 R6 2.12981 -0.00776 0.00009 -0.01803 -0.01794 2.11187 R7 2.95937 -0.00011 -0.00156 -0.01013 -0.01190 2.94748 R8 2.90145 0.00365 -0.00756 0.01866 0.01123 2.91268 R9 2.13027 -0.00781 -0.00001 -0.01794 -0.01794 2.11232 R10 2.95692 0.00023 -0.00123 -0.00956 -0.01095 2.94597 R11 2.90230 0.00346 -0.00722 0.01886 0.01182 2.91413 R12 2.92988 0.00034 -0.01355 0.09907 0.08496 3.01484 R13 2.12282 -0.01166 -0.00594 -0.01715 -0.02309 2.09973 R14 2.12455 -0.01037 -0.00678 -0.01288 -0.01966 2.10489 R15 2.12350 -0.01172 -0.00602 -0.01717 -0.02319 2.10031 R16 2.12453 -0.01036 -0.00679 -0.01286 -0.01966 2.10487 R17 2.80052 0.06226 0.19074 0.07240 0.26570 3.06621 R18 2.08056 0.01051 -0.00804 0.02580 0.01776 2.09832 R19 2.73121 0.00871 -0.02711 0.04292 0.01636 2.74757 R20 2.08158 0.01032 -0.00752 0.02426 0.01674 2.09832 R21 2.73834 0.00515 -0.02860 0.03427 0.00611 2.74445 R22 2.66740 0.03511 -0.00032 0.07017 0.06818 2.73557 R23 2.68766 0.03291 0.00657 0.06788 0.07282 2.76049 R24 2.01691 0.01702 0.00122 0.05239 0.05361 2.07053 R25 2.04022 0.01230 -0.00261 0.04766 0.04506 2.08528 A1 2.24085 -0.00470 -0.00673 -0.02063 -0.02729 2.21356 A2 1.97858 0.00475 0.00617 0.02661 0.03295 2.01154 A3 2.06300 0.00004 0.00070 -0.00604 -0.00528 2.05772 A4 2.24081 -0.00469 -0.00656 -0.02100 -0.02747 2.21334 A5 1.97741 0.00486 0.00592 0.02783 0.03390 2.01131 A6 2.06416 -0.00008 0.00080 -0.00692 -0.00604 2.05811 A7 1.91504 0.00241 -0.00252 0.02625 0.02404 1.93909 A8 1.90940 -0.00873 -0.00268 -0.03535 -0.03771 1.87169 A9 1.93565 0.00250 0.00833 -0.02310 -0.01496 1.92069 A10 1.90446 0.00640 0.00437 0.01919 0.02327 1.92773 A11 1.97464 -0.00443 -0.01399 0.00410 -0.01034 1.96430 A12 1.82176 0.00156 0.00701 0.00651 0.01371 1.83547 A13 1.91833 0.00218 -0.00233 0.02401 0.02198 1.94031 A14 1.91137 -0.00865 -0.00296 -0.03506 -0.03772 1.87365 A15 1.93050 0.00236 0.00855 -0.02250 -0.01398 1.91652 A16 1.90059 0.00667 0.00417 0.02208 0.02598 1.92657 A17 1.97340 -0.00419 -0.01446 0.00567 -0.00925 1.96416 A18 1.82685 0.00134 0.00751 0.00355 0.01104 1.83789 A19 1.88986 0.00587 0.00846 0.01226 0.02096 1.91082 A20 1.89349 0.00053 0.00327 -0.00155 0.00162 1.89511 A21 1.90573 -0.00081 0.00449 -0.00107 0.00289 1.90863 A22 2.00354 -0.00735 -0.01869 -0.01292 -0.03155 1.97199 A23 1.93962 -0.00029 -0.01051 0.02100 0.01024 1.94987 A24 1.82926 0.00200 0.01342 -0.01856 -0.00451 1.82476 A25 1.89130 0.00549 0.00897 0.01013 0.01938 1.91069 A26 1.89245 0.00065 0.00295 -0.00010 0.00274 1.89519 A27 1.90544 -0.00059 0.00449 -0.00078 0.00315 1.90859 A28 2.00251 -0.00719 -0.01878 -0.01221 -0.03096 1.97154 A29 1.94052 -0.00030 -0.01067 0.02078 0.00990 1.95042 A30 1.82921 0.00193 0.01348 -0.01858 -0.00445 1.82475 A31 1.92161 -0.00634 -0.02711 0.01119 -0.01626 1.90535 A32 1.98967 -0.00382 0.02326 -0.05876 -0.02884 1.96083 A33 2.07462 0.00033 0.01707 -0.04848 -0.02726 2.04737 A34 1.85436 0.00981 -0.03782 0.14020 0.10007 1.95443 A35 1.81194 0.00114 -0.03135 0.02622 -0.00571 1.80623 A36 1.79115 0.00089 0.02953 -0.04403 -0.00814 1.78301 A37 1.91962 -0.00555 -0.02803 0.01470 -0.01407 1.90554 A38 1.98348 -0.00356 0.02201 -0.05187 -0.02373 1.95976 A39 2.06069 0.00069 0.02000 -0.05002 -0.02562 2.03507 A40 1.84586 0.00992 -0.03426 0.13884 0.10237 1.94823 A41 1.83543 -0.00088 -0.03368 0.01461 -0.02001 1.81542 A42 1.80087 0.00104 0.02873 -0.04297 -0.00706 1.79381 A43 1.84115 -0.00116 0.02695 -0.01356 0.01306 1.85421 A44 1.82386 0.00204 0.02707 -0.00229 0.02472 1.84858 A45 1.78471 0.00800 0.00289 0.05495 0.05489 1.83960 A46 1.96015 -0.00549 0.00335 -0.03437 -0.03060 1.92954 A47 1.85709 0.00299 0.00019 0.01316 0.01300 1.87009 A48 1.92954 -0.00406 0.00168 -0.02292 -0.02032 1.90922 A49 1.84951 0.00445 -0.00274 0.02517 0.02205 1.87156 A50 2.05965 -0.00362 -0.00475 -0.02145 -0.02639 2.03326 D1 0.00144 0.00009 -0.00040 0.00130 0.00090 0.00233 D2 3.09869 0.00276 0.01406 -0.00130 0.01309 3.11178 D3 -3.09725 -0.00263 -0.01473 0.00294 -0.01206 -3.10931 D4 0.00001 0.00003 -0.00026 0.00034 0.00013 0.00014 D5 -3.11853 0.00034 0.01130 -0.01033 0.00124 -3.11728 D6 -1.02976 0.00429 0.01349 0.00749 0.02065 -1.00911 D7 0.97046 0.00250 0.02527 -0.01817 0.00798 0.97845 D8 0.06122 -0.00194 -0.00154 -0.00837 -0.00979 0.05143 D9 2.14999 0.00201 0.00065 0.00945 0.00961 2.15960 D10 -2.13297 0.00022 0.01243 -0.01621 -0.00305 -2.13602 D11 3.11598 -0.00008 -0.01149 0.01285 0.00104 3.11702 D12 1.02873 -0.00426 -0.01336 -0.00732 -0.02043 1.00830 D13 -0.97590 -0.00222 -0.02574 0.02139 -0.00517 -0.98107 D14 -0.06507 0.00214 0.00148 0.01002 0.01137 -0.05370 D15 -2.15232 -0.00203 -0.00040 -0.01014 -0.01010 -2.16242 D16 2.12624 0.00001 -0.01278 0.01856 0.00516 2.13140 D17 0.97961 -0.00409 -0.01173 -0.01841 -0.02998 0.94963 D18 -1.20521 0.00086 0.00388 -0.00935 -0.00546 -1.21067 D19 3.09375 -0.00136 -0.01661 0.01390 -0.00250 3.09125 D20 3.07488 -0.00254 -0.01381 0.00392 -0.00990 3.06498 D21 0.89006 0.00241 0.00180 0.01298 0.01462 0.90468 D22 -1.09416 0.00019 -0.01868 0.03622 0.01758 -1.07659 D23 -1.09276 -0.00361 -0.02409 0.02216 -0.00187 -1.09463 D24 3.00560 0.00134 -0.00848 0.03122 0.02265 3.02825 D25 1.02138 -0.00088 -0.02896 0.05447 0.02561 1.04699 D26 -0.93035 0.00326 -0.00627 0.02348 0.01697 -0.91338 D27 -3.01214 -0.00222 0.04681 -0.12508 -0.08018 -3.09232 D28 1.15498 -0.00028 -0.05858 0.03296 -0.02251 1.13246 D29 -3.09082 0.00146 0.00121 0.00360 0.00445 -3.08637 D30 1.11057 -0.00402 0.05428 -0.14496 -0.09269 1.01788 D31 -1.00549 -0.00207 -0.05110 0.01308 -0.03503 -1.04052 D32 1.12407 -0.00491 -0.00084 -0.02578 -0.02685 1.09723 D33 -0.95772 -0.01040 0.05223 -0.17434 -0.12399 -1.08171 D34 -3.07379 -0.00845 -0.05315 -0.01630 -0.06633 -3.14011 D35 -0.97453 0.00410 0.01143 0.01859 0.02977 -0.94476 D36 1.20926 -0.00083 -0.00419 0.00996 0.00568 1.21495 D37 -3.09047 0.00149 0.01615 -0.01238 0.00351 -3.08696 D38 -3.07265 0.00259 0.01356 -0.00303 0.01052 -3.06214 D39 -0.88886 -0.00234 -0.00206 -0.01167 -0.01357 -0.90243 D40 1.09460 -0.00002 0.01828 -0.03400 -0.01575 1.07885 D41 1.09557 0.00335 0.02422 -0.02301 0.00125 1.09682 D42 -3.00382 -0.00159 0.00860 -0.03164 -0.02283 -3.02666 D43 -1.02037 0.00073 0.02895 -0.05398 -0.02501 -1.04538 D44 0.95125 -0.00397 0.00629 -0.03271 -0.02607 0.92518 D45 3.01670 0.00247 -0.04306 0.12016 0.07879 3.09550 D46 -1.15398 0.00135 0.06041 -0.02781 0.02928 -1.12470 D47 3.11119 -0.00240 -0.00106 -0.01418 -0.01467 3.09652 D48 -1.10654 0.00404 -0.05040 0.13869 0.09019 -1.01635 D49 1.00596 0.00292 0.05307 -0.00928 0.04068 1.04664 D50 -1.10584 0.00429 0.00074 0.01771 0.01881 -1.08703 D51 0.95962 0.01073 -0.04861 0.17058 0.12368 1.08329 D52 3.07212 0.00961 0.05486 0.02261 0.07416 -3.13691 D53 -0.00355 -0.00005 0.00008 0.00007 0.00021 -0.00334 D54 -2.12081 -0.00015 0.00252 0.00086 0.00336 -2.11746 D55 2.09059 0.00255 0.00459 0.01820 0.02319 2.11378 D56 2.11468 0.00009 -0.00222 -0.00146 -0.00361 2.11107 D57 -0.00258 -0.00001 0.00022 -0.00067 -0.00046 -0.00304 D58 -2.07436 0.00268 0.00230 0.01666 0.01936 -2.05500 D59 -2.09659 -0.00262 -0.00423 -0.01908 -0.02364 -2.12023 D60 2.06933 -0.00272 -0.00179 -0.01829 -0.02049 2.04884 D61 -0.00245 -0.00002 0.00029 -0.00096 -0.00066 -0.00311 D62 -0.01321 0.00038 0.00018 0.00495 0.00523 -0.00798 D63 -2.16169 0.00173 0.00382 -0.02660 -0.02337 -2.18506 D64 2.22288 -0.00287 -0.00741 -0.03779 -0.04691 2.17598 D65 2.14928 -0.00183 -0.00398 0.02916 0.02540 2.17469 D66 0.00081 -0.00048 -0.00035 -0.00238 -0.00319 -0.00239 D67 -1.89781 -0.00508 -0.01158 -0.01357 -0.02673 -1.92454 D68 -2.25200 0.00304 0.00881 0.04020 0.05102 -2.20098 D69 1.88271 0.00440 0.01244 0.00866 0.02242 1.90513 D70 -0.01590 -0.00020 0.00121 -0.00254 -0.00112 -0.01702 D71 -1.67765 -0.00012 0.05472 -0.06160 -0.00975 -1.68740 D72 0.46322 -0.00730 0.00481 -0.05690 -0.05178 0.41144 D73 2.39195 0.00399 -0.03929 0.08818 0.05194 2.44388 D74 1.71740 -0.00112 -0.05627 0.05513 0.00213 1.71953 D75 -0.43077 0.00645 -0.00512 0.05745 0.05163 -0.37914 D76 -2.36179 -0.00449 0.03630 -0.08340 -0.05055 -2.41234 D77 -0.73968 0.00911 -0.01717 0.08364 0.06723 -0.67245 D78 1.32891 0.00642 -0.01178 0.07260 0.05995 1.38886 D79 -2.67599 0.00000 -0.01538 0.02956 0.01404 -2.66196 D80 0.72039 -0.00772 0.01728 -0.07825 -0.06233 0.65806 D81 -1.36975 -0.00389 0.01089 -0.05813 -0.04711 -1.41686 D82 2.66241 0.00022 0.01766 -0.03364 -0.01587 2.64654 Item Value Threshold Converged? Maximum Force 0.062261 0.000450 NO RMS Force 0.007894 0.000300 NO Maximum Displacement 0.319756 0.001800 NO RMS Displacement 0.051718 0.001200 NO Predicted change in Energy=-2.445934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.941053 3.371026 -1.676163 2 6 0 -2.966576 4.047389 -0.515975 3 1 0 -2.116530 4.385728 0.052882 4 1 0 -2.066568 3.057358 -2.221719 5 6 0 -4.297994 3.062793 -2.274411 6 1 0 -4.196745 2.478761 -3.221820 7 6 0 -4.348415 4.389645 0.001938 8 1 0 -4.291125 4.927840 0.979959 9 6 0 -5.096278 2.245135 -1.212828 10 6 0 -5.129087 3.050051 0.164228 11 1 0 -4.631676 1.240346 -1.117157 12 1 0 -6.122177 2.043654 -1.597045 13 1 0 -4.684902 2.481348 1.009551 14 1 0 -6.171646 3.267562 0.490454 15 6 0 -5.099225 4.365489 -2.465963 16 6 0 -5.124461 5.186116 -1.066438 17 1 0 -6.121662 4.178706 -2.856720 18 1 0 -6.162187 5.418675 -0.747080 19 8 0 -4.579842 5.334134 -3.417777 20 8 0 -4.595300 6.492814 -1.415306 21 6 0 -3.828732 6.299636 -2.643701 22 1 0 -2.836907 5.905763 -2.395406 23 1 0 -3.855057 7.252968 -3.198802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343188 0.000000 3 H 2.167731 1.077335 0.000000 4 H 1.077378 2.167888 2.634554 0.000000 5 C 1.514661 2.415409 3.453294 2.232055 0.000000 6 H 2.182190 3.360878 4.322903 2.423351 1.117554 7 C 2.415424 1.514877 2.232470 3.453472 2.635307 8 H 3.361748 2.183447 2.425328 4.324130 3.750916 9 C 2.475339 2.875649 3.881116 3.294952 1.559737 10 C 2.877074 2.476654 3.297261 3.882244 2.576400 11 H 2.776777 3.318655 4.193850 3.331872 2.184466 12 H 3.447858 3.891206 4.924710 4.226793 2.196613 13 H 3.323492 2.780712 3.337426 4.198639 3.357407 14 H 3.891229 3.448696 4.229152 4.924605 3.346189 15 C 2.504085 2.907203 3.904031 3.311778 1.541324 16 C 2.904064 2.501235 3.307741 3.900897 2.578905 17 H 3.487453 3.930763 4.954767 4.254931 2.215877 18 H 3.928328 3.485077 4.251383 4.952219 3.370183 19 O 3.093968 3.560729 4.360373 3.595944 2.558460 20 O 3.542617 3.072725 3.569270 4.341330 3.548450 21 C 3.209494 3.216076 3.723740 3.714251 3.291464 22 H 2.636862 2.646247 2.970448 2.955842 3.198733 23 H 4.268876 4.273487 4.670866 4.664390 4.313730 6 7 8 9 10 6 H 0.000000 7 C 3.750612 0.000000 8 H 4.864344 1.117793 0.000000 9 C 2.213547 2.575632 3.557175 0.000000 10 C 3.558223 1.558941 2.212168 1.595384 0.000000 11 H 2.480412 3.354205 4.255759 1.111129 2.272531 12 H 2.556658 3.347633 4.279279 1.113860 2.258571 13 H 4.259437 2.184057 2.478156 2.272443 1.111438 14 H 4.278250 2.195879 2.555875 2.258970 1.113851 15 C 2.223855 2.579696 3.583803 2.462978 2.940948 16 C 3.582750 1.542090 2.224612 2.944758 2.465225 17 H 2.593919 3.370581 4.316500 2.737241 3.374195 18 H 4.316294 2.215783 2.593155 3.380006 2.740101 19 O 2.887614 3.555287 4.425891 3.830199 4.283627 20 O 4.419836 2.548108 2.877319 4.281910 3.825241 21 C 3.881847 3.304170 3.902120 4.482527 4.487225 22 H 3.778420 3.214114 3.803179 4.461328 4.467763 23 H 4.786474 4.322818 4.801918 5.528392 5.531513 11 12 13 14 15 11 H 0.000000 12 H 1.759883 0.000000 13 H 2.462886 3.008600 0.000000 14 H 3.010902 2.420341 1.760114 0.000000 15 C 3.435753 2.681859 3.975028 3.331056 0.000000 16 C 3.976747 3.339468 3.437836 2.683535 1.622571 17 H 3.725600 2.478957 4.460196 3.469330 1.110386 18 H 4.465182 3.480633 3.727735 2.481706 2.278958 19 O 4.696237 4.064618 5.267889 4.698811 1.453953 20 O 5.261049 4.707377 4.688264 4.064362 2.425558 21 C 5.345229 4.946590 5.353373 4.950317 2.320919 22 H 5.159577 5.132861 5.170632 5.138947 2.737792 23 H 6.409993 5.902746 6.416170 5.904291 3.228396 16 17 18 19 20 16 C 0.000000 17 H 2.283504 0.000000 18 H 1.110381 2.447395 0.000000 19 O 2.418121 2.006740 3.105412 0.000000 20 O 1.452301 3.124507 2.013811 2.313583 0.000000 21 C 2.325209 3.130694 3.133412 1.447603 1.460786 22 H 2.741706 3.739673 3.743223 2.099959 2.096943 23 H 3.229588 3.834789 3.833852 2.062811 2.075247 21 22 23 21 C 0.000000 22 H 1.095675 0.000000 23 H 1.103482 1.870037 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 0.666706 0.658495 1.487359 2 6 0 0.670845 -0.684631 1.475038 3 1 0 0.608503 -1.338262 2.329163 4 1 0 0.602402 1.296174 2.353370 5 6 0 0.722747 1.317366 0.124662 6 1 0 0.741212 2.430975 0.216646 7 6 0 0.731068 -1.317814 0.100154 8 1 0 0.756728 -2.433121 0.170106 9 6 0 2.016053 0.807428 -0.582517 10 6 0 2.019307 -0.787860 -0.599765 11 1 0 2.897851 1.237533 -0.060931 12 1 0 2.065567 1.230871 -1.611559 13 1 0 2.904857 -1.225171 -0.090007 14 1 0 2.067274 -1.189328 -1.637641 15 6 0 -0.441012 0.816064 -0.752858 16 6 0 -0.440475 -0.806479 -0.762438 17 1 0 -0.407684 1.237749 -1.779516 18 1 0 -0.409253 -1.209586 -1.796593 19 8 0 -1.790047 1.152263 -0.327356 20 8 0 -1.777344 -1.161272 -0.319627 21 6 0 -2.282229 0.003473 0.403117 22 1 0 -1.885327 -0.001959 1.424363 23 1 0 -3.381058 -0.000064 0.301943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9732846 1.1534724 1.0449092 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.0595572590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002668 0.004030 -0.001590 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.105939295939 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9972 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 -0.001601488 0.003945207 0.001120692 2 6 -0.001592195 0.000787549 -0.003897341 3 1 0.001460824 -0.001523523 -0.000048472 4 1 0.001415860 -0.000603085 0.001417925 5 6 0.001647210 -0.002498856 0.001514936 6 1 -0.001973274 0.004699880 0.002541037 7 6 0.001711639 -0.002541909 0.001324922 8 1 -0.001680589 0.000102446 -0.005589106 9 6 -0.002609455 0.008201555 0.015338011 10 6 -0.001663187 -0.009690484 -0.014732907 11 1 -0.001028382 0.006554727 0.005478387 12 1 0.004453560 0.003015812 0.005944978 13 1 -0.000772769 -0.001523011 -0.008509850 14 1 0.004709183 -0.003634622 -0.005413874 15 6 -0.008525000 0.018495426 0.013652719 16 6 -0.007687872 -0.003437912 -0.021673177 17 1 0.002243743 -0.000726919 0.001157752 18 1 0.002507743 -0.000749689 0.000138106 19 8 0.007662030 -0.005779904 0.016590217 20 8 0.008679845 -0.017710380 -0.008127941 21 6 -0.007535362 0.007462302 0.000240394 22 1 0.001046165 0.000710301 -0.000904998 23 1 -0.000868231 -0.003554911 0.002437588 ------------------------------------------------------------------- Cartesian Forces: Max 0.021673177 RMS 0.006755714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031245024 RMS 0.004208854 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= -1.40D-02 DEPred=-2.45D-02 R= 5.73D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 5.0454D+00 1.5257D+00 Trust test= 5.73D-01 RLast= 5.09D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00387 0.00744 0.00927 0.01339 0.01665 Eigenvalues --- 0.01896 0.02326 0.03229 0.03587 0.03688 Eigenvalues --- 0.04136 0.04385 0.04557 0.04783 0.04889 Eigenvalues --- 0.04934 0.05003 0.05894 0.06263 0.06884 Eigenvalues --- 0.07612 0.07805 0.07870 0.08190 0.08409 Eigenvalues --- 0.08968 0.09408 0.10092 0.10437 0.11844 Eigenvalues --- 0.12408 0.12492 0.12723 0.15589 0.15977 Eigenvalues --- 0.16140 0.17061 0.18330 0.23759 0.25080 Eigenvalues --- 0.26320 0.26628 0.27161 0.28391 0.30170 Eigenvalues --- 0.32468 0.36465 0.36813 0.37189 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37584 0.38477 0.40758 0.45012 Eigenvalues --- 0.53412 0.58424 1.28571 RFO step: Lambda=-5.06532128D-03 EMin= 3.86728643D-03 Quartic linear search produced a step of -0.21170. Iteration 1 RMS(Cart)= 0.01741771 RMS(Int)= 0.00019220 Iteration 2 RMS(Cart)= 0.00019198 RMS(Int)= 0.00012020 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53826 -0.00924 -0.00165 -0.00030 -0.00201 2.53625 R2 2.03595 0.00061 0.00099 0.00117 0.00216 2.03811 R3 2.86229 -0.00245 -0.00216 0.00591 0.00374 2.86603 R4 2.03587 0.00065 0.00099 0.00127 0.00225 2.03812 R5 2.86270 -0.00252 -0.00213 0.00525 0.00309 2.86579 R6 2.11187 -0.00479 0.00380 -0.01301 -0.00921 2.10266 R7 2.94748 -0.00195 0.00252 -0.00124 0.00129 2.94877 R8 2.91268 -0.00200 -0.00238 0.00072 -0.00163 2.91105 R9 2.11232 -0.00493 0.00380 -0.01336 -0.00956 2.10277 R10 2.94597 -0.00177 0.00232 -0.00020 0.00212 2.94810 R11 2.91413 -0.00194 -0.00250 0.00077 -0.00174 2.91238 R12 3.01484 -0.03125 -0.01799 -0.04668 -0.06464 2.95020 R13 2.09973 -0.00589 0.00489 -0.01199 -0.00710 2.09263 R14 2.10489 -0.00670 0.00416 -0.01338 -0.00922 2.09567 R15 2.10031 -0.00600 0.00491 -0.01226 -0.00735 2.09296 R16 2.10487 -0.00670 0.00416 -0.01338 -0.00922 2.09566 R17 3.06621 -0.02550 -0.05625 -0.00059 -0.05704 3.00918 R18 2.09832 -0.00235 -0.00376 -0.00038 -0.00414 2.09418 R19 2.74757 -0.00910 -0.00346 -0.01608 -0.01961 2.72796 R20 2.09832 -0.00246 -0.00354 -0.00066 -0.00421 2.09411 R21 2.74445 -0.00892 -0.00129 -0.01838 -0.01971 2.72474 R22 2.73557 -0.00702 -0.01443 -0.00684 -0.02111 2.71447 R23 2.76049 -0.01125 -0.01542 -0.00946 -0.02470 2.73578 R24 2.07053 0.00049 -0.01135 0.00613 -0.00522 2.06531 R25 2.08528 -0.00428 -0.00954 -0.00678 -0.01632 2.06896 A1 2.21356 -0.00051 0.00578 -0.00800 -0.00237 2.21119 A2 2.01154 -0.00222 -0.00698 -0.00157 -0.00855 2.00299 A3 2.05772 0.00274 0.00112 0.01031 0.01129 2.06901 A4 2.21334 -0.00050 0.00582 -0.00775 -0.00207 2.21127 A5 2.01131 -0.00215 -0.00718 -0.00154 -0.00874 2.00258 A6 2.05811 0.00267 0.00128 0.01007 0.01121 2.06933 A7 1.93909 -0.00099 -0.00509 0.00911 0.00384 1.94293 A8 1.87169 0.00039 0.00798 -0.00636 0.00160 1.87328 A9 1.92069 0.00065 0.00317 -0.00049 0.00276 1.92344 A10 1.92773 0.00192 -0.00493 0.01772 0.01276 1.94049 A11 1.96430 -0.00061 0.00219 -0.02103 -0.01877 1.94553 A12 1.83547 -0.00129 -0.00290 0.00133 -0.00155 1.83393 A13 1.94031 -0.00107 -0.00465 0.00797 0.00314 1.94345 A14 1.87365 0.00030 0.00799 -0.00720 0.00078 1.87443 A15 1.91652 0.00072 0.00296 0.00041 0.00343 1.91995 A16 1.92657 0.00206 -0.00550 0.01900 0.01347 1.94004 A17 1.96416 -0.00067 0.00196 -0.02149 -0.01945 1.94470 A18 1.83789 -0.00128 -0.00234 0.00160 -0.00069 1.83720 A19 1.91082 0.00176 -0.00444 0.00774 0.00324 1.91407 A20 1.89511 0.00183 -0.00034 0.00608 0.00568 1.90078 A21 1.90863 0.00163 -0.00061 0.01091 0.01037 1.91900 A22 1.97199 -0.00319 0.00668 -0.02984 -0.02318 1.94882 A23 1.94987 -0.00384 -0.00217 -0.00644 -0.00855 1.94132 A24 1.82476 0.00204 0.00095 0.01282 0.01357 1.83833 A25 1.91069 0.00177 -0.00410 0.00794 0.00378 1.91447 A26 1.89519 0.00188 -0.00058 0.00639 0.00574 1.90093 A27 1.90859 0.00160 -0.00067 0.01084 0.01026 1.91885 A28 1.97154 -0.00321 0.00656 -0.02969 -0.02314 1.94840 A29 1.95042 -0.00385 -0.00210 -0.00689 -0.00894 1.94148 A30 1.82475 0.00204 0.00094 0.01267 0.01340 1.83816 A31 1.90535 0.00083 0.00344 -0.00013 0.00328 1.90863 A32 1.96083 0.00044 0.00611 -0.00328 0.00299 1.96383 A33 2.04737 -0.00333 0.00577 -0.01847 -0.01246 2.03491 A34 1.95443 -0.00096 -0.02118 0.01461 -0.00655 1.94788 A35 1.80623 0.00070 0.00121 -0.00300 -0.00173 1.80450 A36 1.78301 0.00227 0.00172 0.01185 0.01388 1.79689 A37 1.90554 0.00066 0.00298 -0.00114 0.00187 1.90741 A38 1.95976 0.00068 0.00502 -0.00280 0.00242 1.96218 A39 2.03507 -0.00324 0.00542 -0.01295 -0.00726 2.02780 A40 1.94823 -0.00093 -0.02167 0.01704 -0.00461 1.94363 A41 1.81542 0.00067 0.00424 -0.00617 -0.00184 1.81358 A42 1.79381 0.00213 0.00149 0.00735 0.00898 1.80279 A43 1.85421 0.00325 -0.00276 0.02629 0.02367 1.87789 A44 1.84858 0.00405 -0.00523 0.02830 0.02317 1.87174 A45 1.83960 -0.00696 -0.01162 -0.01223 -0.02373 1.81588 A46 1.92954 0.00047 0.00648 -0.00421 0.00237 1.93192 A47 1.87009 0.00267 -0.00275 0.01080 0.00810 1.87818 A48 1.90922 0.00117 0.00430 -0.00017 0.00415 1.91337 A49 1.87156 0.00221 -0.00467 0.00864 0.00404 1.87560 A50 2.03326 -0.00028 0.00559 -0.00348 0.00210 2.03536 D1 0.00233 0.00000 -0.00019 -0.00025 -0.00044 0.00189 D2 3.11178 0.00064 -0.00277 0.02936 0.02646 3.13824 D3 -3.10931 -0.00070 0.00255 -0.03084 -0.02816 -3.13747 D4 0.00014 -0.00006 -0.00003 -0.00123 -0.00125 -0.00112 D5 -3.11728 -0.00092 -0.00026 -0.01831 -0.01860 -3.13588 D6 -1.00911 0.00110 -0.00437 0.00474 0.00043 -1.00869 D7 0.97845 0.00011 -0.00169 0.00264 0.00085 0.97930 D8 0.05143 -0.00150 0.00207 -0.04570 -0.04368 0.00775 D9 2.15960 0.00052 -0.00203 -0.02265 -0.02466 2.13495 D10 -2.13602 -0.00047 0.00065 -0.02475 -0.02423 -2.16025 D11 3.11702 0.00102 -0.00022 0.02024 0.02005 3.13706 D12 1.00830 -0.00106 0.00433 -0.00321 0.00106 1.00936 D13 -0.98107 -0.00008 0.00109 -0.00146 -0.00027 -0.98133 D14 -0.05370 0.00155 -0.00241 0.04674 0.04438 -0.00932 D15 -2.16242 -0.00053 0.00214 0.02329 0.02540 -2.13702 D16 2.13140 0.00046 -0.00109 0.02504 0.02407 2.15547 D17 0.94963 0.00134 0.00635 0.00096 0.00726 0.95690 D18 -1.21067 0.00298 0.00116 0.02902 0.03022 -1.18045 D19 3.09125 -0.00124 0.00053 0.00500 0.00548 3.09674 D20 3.06498 0.00151 0.00210 0.01853 0.02064 3.08561 D21 0.90468 0.00315 -0.00309 0.04659 0.04359 0.94827 D22 -1.07659 -0.00107 -0.00372 0.02257 0.01886 -1.05773 D23 -1.09463 0.00105 0.00040 0.00382 0.00412 -1.09051 D24 3.02825 0.00269 -0.00480 0.03188 0.02707 3.05533 D25 1.04699 -0.00153 -0.00542 0.00786 0.00234 1.04933 D26 -0.91338 -0.00176 -0.00359 -0.00237 -0.00594 -0.91933 D27 -3.09232 -0.00145 0.01697 -0.01885 -0.00203 -3.09435 D28 1.13246 -0.00240 0.00477 -0.01851 -0.01385 1.11862 D29 -3.08637 -0.00051 -0.00094 0.00142 0.00054 -3.08583 D30 1.01788 -0.00021 0.01962 -0.01506 0.00446 1.02233 D31 -1.04052 -0.00116 0.00742 -0.01472 -0.00736 -1.04789 D32 1.09723 -0.00169 0.00568 -0.00931 -0.00361 1.09362 D33 -1.08171 -0.00138 0.02625 -0.02578 0.00031 -1.08140 D34 -3.14011 -0.00233 0.01404 -0.02544 -0.01151 3.13156 D35 -0.94476 -0.00137 -0.00630 -0.00183 -0.00809 -0.95285 D36 1.21495 -0.00300 -0.00120 -0.02938 -0.03062 1.18433 D37 -3.08696 0.00123 -0.00074 -0.00541 -0.00610 -3.09306 D38 -3.06214 -0.00147 -0.00223 -0.01829 -0.02054 -3.08268 D39 -0.90243 -0.00310 0.00287 -0.04584 -0.04307 -0.94550 D40 1.07885 0.00113 0.00333 -0.02187 -0.01855 1.06030 D41 1.09682 -0.00103 -0.00027 -0.00393 -0.00413 1.09269 D42 -3.02666 -0.00266 0.00483 -0.03148 -0.02666 -3.05332 D43 -1.04538 0.00157 0.00529 -0.00751 -0.00214 -1.04752 D44 0.92518 0.00179 0.00552 0.00258 0.00806 0.93324 D45 3.09550 0.00154 -0.01668 0.02173 0.00520 3.10070 D46 -1.12470 0.00255 -0.00620 0.01986 0.01377 -1.11094 D47 3.09652 0.00046 0.00311 -0.00224 0.00078 3.09730 D48 -1.01635 0.00021 -0.01909 0.01691 -0.00208 -1.01843 D49 1.04664 0.00122 -0.00861 0.01503 0.00649 1.05313 D50 -1.08703 0.00177 -0.00398 0.00991 0.00590 -1.08113 D51 1.08329 0.00153 -0.02618 0.02906 0.00303 1.08633 D52 -3.13691 0.00253 -0.01570 0.02719 0.01160 -3.12530 D53 -0.00334 0.00004 -0.00004 0.00032 0.00026 -0.00308 D54 -2.11746 -0.00146 -0.00071 0.00641 0.00567 -2.11179 D55 2.11378 0.00074 -0.00491 0.01489 0.00987 2.12365 D56 2.11107 0.00148 0.00076 -0.00640 -0.00562 2.10545 D57 -0.00304 -0.00001 0.00010 -0.00032 -0.00022 -0.00326 D58 -2.05500 0.00218 -0.00410 0.00816 0.00399 -2.05101 D59 -2.12023 -0.00069 0.00500 -0.01447 -0.00938 -2.12961 D60 2.04884 -0.00219 0.00434 -0.00839 -0.00398 2.04486 D61 -0.00311 0.00001 0.00014 0.00009 0.00023 -0.00288 D62 -0.00798 0.00000 -0.00111 -0.00011 -0.00122 -0.00921 D63 -2.18506 -0.00069 0.00495 -0.00759 -0.00246 -2.18752 D64 2.17598 -0.00310 0.00993 -0.01989 -0.00996 2.16601 D65 2.17469 0.00050 -0.00538 0.00591 0.00040 2.17509 D66 -0.00239 -0.00019 0.00068 -0.00158 -0.00083 -0.00322 D67 -1.92454 -0.00260 0.00566 -0.01388 -0.00834 -1.93287 D68 -2.20098 0.00309 -0.01080 0.02376 0.01285 -2.18813 D69 1.90513 0.00240 -0.00475 0.01627 0.01162 1.91675 D70 -0.01702 -0.00001 0.00024 0.00397 0.00412 -0.01290 D71 -1.68740 0.00016 0.00206 -0.01011 -0.00831 -1.69570 D72 0.41144 -0.00019 0.01096 -0.02318 -0.01256 0.39888 D73 2.44388 -0.00013 -0.01099 -0.00390 -0.01511 2.42877 D74 1.71953 -0.00098 -0.00045 0.00282 0.00255 1.72208 D75 -0.37914 -0.00041 -0.01093 0.01625 0.00571 -0.37343 D76 -2.41234 -0.00047 0.01070 -0.00300 0.00795 -2.40440 D77 -0.67245 0.00359 -0.01423 0.04437 0.02968 -0.64277 D78 1.38886 0.00124 -0.01269 0.03501 0.02234 1.41120 D79 -2.66196 0.00312 -0.00297 0.03545 0.03254 -2.62941 D80 0.65806 -0.00342 0.01320 -0.04063 -0.02689 0.63117 D81 -1.41686 -0.00071 0.00997 -0.02881 -0.01873 -1.43558 D82 2.64654 -0.00263 0.00336 -0.03022 -0.02689 2.61965 Item Value Threshold Converged? Maximum Force 0.031245 0.000450 NO RMS Force 0.004209 0.000300 NO Maximum Displacement 0.069282 0.001800 NO RMS Displacement 0.017429 0.001200 NO Predicted change in Energy=-3.683674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937625 3.373378 -1.676966 2 6 0 -2.963141 4.048778 -0.517449 3 1 0 -2.110962 4.365791 0.062651 4 1 0 -2.060928 3.040346 -2.209604 5 6 0 -4.302051 3.070264 -2.265740 6 1 0 -4.214336 2.505425 -3.220370 7 6 0 -4.351819 4.386053 -0.009878 8 1 0 -4.307345 4.940123 0.954077 9 6 0 -5.097816 2.255092 -1.199359 10 6 0 -5.129669 3.042991 0.148040 11 1 0 -4.624122 1.261226 -1.080552 12 1 0 -6.123099 2.048956 -1.568334 13 1 0 -4.675491 2.459890 0.972889 14 1 0 -6.171241 3.244835 0.470852 15 6 0 -5.102114 4.373279 -2.453022 16 6 0 -5.126016 5.179871 -1.080237 17 1 0 -6.125512 4.191439 -2.837317 18 1 0 -6.163159 5.412080 -0.766514 19 8 0 -4.568491 5.329694 -3.393462 20 8 0 -4.587715 6.471566 -1.427728 21 6 0 -3.823802 6.304480 -2.646085 22 1 0 -2.826696 5.927235 -2.405399 23 1 0 -3.870994 7.250145 -3.195791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342124 0.000000 3 H 2.166684 1.078528 0.000000 4 H 1.078523 2.166636 2.631055 0.000000 5 C 1.516638 2.409708 3.449734 2.242026 0.000000 6 H 2.182986 3.354580 4.320112 2.438228 1.112680 7 C 2.409282 1.516512 2.242122 3.449334 2.612028 8 H 3.354581 2.183293 2.438974 4.320234 3.723389 9 C 2.478931 2.870391 3.868981 3.295437 1.560421 10 C 2.871386 2.479582 3.296920 3.869840 2.551867 11 H 2.767882 3.293386 4.154661 3.318130 2.186554 12 H 3.451542 3.884454 4.911728 4.230286 2.201286 13 H 3.297934 2.770887 3.322317 4.159462 3.316734 14 H 3.884060 3.451807 4.231907 4.911348 3.318626 15 C 2.507404 2.902920 3.908408 3.329380 1.540462 16 C 2.899751 2.504821 3.325578 3.904843 2.556321 17 H 3.489736 3.924631 4.955484 4.270817 2.215568 18 H 3.922920 3.487225 4.266443 4.953376 3.345968 19 O 3.071360 3.534026 4.348939 3.595901 2.539246 20 O 3.519046 3.055773 3.576286 4.332349 3.514644 21 C 3.211831 3.218698 3.745610 3.735346 3.291434 22 H 2.658027 2.666753 3.006935 2.993136 3.218457 23 H 4.267004 4.271587 4.694108 4.687356 4.303744 6 7 8 9 10 6 H 0.000000 7 C 3.723295 0.000000 8 H 4.833468 1.112736 0.000000 9 C 2.219839 2.551935 3.531505 0.000000 10 C 3.531713 1.560065 2.219239 1.561180 0.000000 11 H 2.508939 3.314369 4.215964 1.107372 2.222545 12 H 2.565338 3.320880 4.244805 1.108982 2.218321 13 H 4.218786 2.186481 2.507477 2.222377 1.107547 14 H 4.242797 2.200858 2.565467 2.218432 1.108973 15 C 2.205867 2.555789 3.544192 2.461382 2.921635 16 C 3.544572 1.541167 2.205933 2.927339 2.464738 17 H 2.577201 3.343392 4.270941 2.736513 3.350074 18 H 4.274104 2.214990 2.574340 3.359894 2.741732 19 O 2.851645 3.519381 4.372764 3.814111 4.252783 20 O 4.368438 2.532846 2.845509 4.253352 3.812071 21 C 3.862012 3.302840 3.880265 4.484826 4.488845 22 H 3.781337 3.231062 3.801683 4.482984 4.488050 23 H 4.757190 4.310946 4.769487 5.517371 5.519566 11 12 13 14 15 11 H 0.000000 12 H 1.762210 0.000000 13 H 2.378246 2.953346 0.000000 14 H 2.955527 2.364472 1.762228 0.000000 15 C 3.434680 2.688412 3.947142 3.311414 0.000000 16 C 3.950656 3.321903 3.437528 2.691234 1.592388 17 H 3.731829 2.490092 4.429277 3.441241 1.108193 18 H 4.438114 3.457619 3.735519 2.495615 2.247051 19 O 4.680286 4.063390 5.226111 4.674224 1.443575 20 O 5.222021 4.683658 4.675918 4.064967 2.391368 21 C 5.340957 4.955582 5.348198 4.958548 2.323982 22 H 5.172775 5.158294 5.182022 5.162758 2.755825 23 H 6.395982 5.896860 6.400909 5.897280 3.216165 16 17 18 19 20 16 C 0.000000 17 H 2.250182 0.000000 18 H 1.108156 2.404082 0.000000 19 O 2.384175 2.007296 3.074185 0.000000 20 O 1.441871 3.090427 2.010407 2.273401 0.000000 21 C 2.326453 3.130396 3.130776 1.436433 1.447714 22 H 2.757078 3.752563 3.752774 2.089778 2.086462 23 H 3.215071 3.816679 3.812334 2.052732 2.060563 21 22 23 21 C 0.000000 22 H 1.092915 0.000000 23 H 1.094845 1.861549 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 0.658576 0.657868 1.490948 2 6 0 0.662608 -0.684198 1.479098 3 1 0 0.621127 -1.336428 2.337058 4 1 0 0.614853 1.294515 2.360419 5 6 0 0.720137 1.305441 0.120893 6 1 0 0.719638 2.415468 0.197680 7 6 0 0.726451 -1.306475 0.097611 8 1 0 0.731522 -2.417786 0.153695 9 6 0 2.015529 0.789295 -0.579439 10 6 0 2.017735 -0.771800 -0.595579 11 1 0 2.897471 1.193758 -0.045717 12 1 0 2.080139 1.201594 -1.606900 13 1 0 2.902839 -1.184325 -0.073014 14 1 0 2.080500 -1.162750 -1.631456 15 6 0 -0.439283 0.800575 -0.758810 16 6 0 -0.440958 -0.791791 -0.766942 17 1 0 -0.403441 1.213835 -1.786441 18 1 0 -0.409231 -1.190199 -1.800516 19 8 0 -1.774255 1.134057 -0.322288 20 8 0 -1.766428 -1.139327 -0.318231 21 6 0 -2.290271 0.004014 0.398871 22 1 0 -1.915132 -0.003064 1.425362 23 1 0 -3.377973 -0.000025 0.274079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0028057 1.1564993 1.0569100 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.3015528980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000038 0.001111 0.000345 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.110799687352 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9971 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 -0.002129486 0.001613085 0.000586677 2 6 -0.002038250 0.000188704 -0.001825401 3 1 0.000211311 -0.000643584 -0.000415391 4 1 0.000171131 0.000093051 0.000754343 5 6 0.002818283 -0.003586475 -0.000754189 6 1 -0.001155965 0.001929505 0.001486615 7 6 0.002802317 -0.001017963 0.003543628 8 1 -0.001028944 -0.000372224 -0.002473831 9 6 -0.000315150 0.002565314 0.004487461 10 6 -0.000028375 -0.002725769 -0.004433915 11 1 -0.000356684 0.002996277 0.002360495 12 1 0.002594815 0.001459704 0.002457353 13 1 -0.000236008 -0.000538021 -0.003822762 14 1 0.002700964 -0.001363059 -0.002409658 15 6 -0.008221620 0.011190441 0.009865039 16 6 -0.008294145 -0.004030229 -0.013293550 17 1 0.001091348 -0.001499234 -0.001358396 18 1 0.001020490 0.000728259 0.002037107 19 8 0.005328294 -0.007769110 -0.001072009 20 8 0.006522253 -0.003647281 0.002870039 21 6 -0.004113395 0.003800310 0.002242544 22 1 0.003318185 0.000183011 -0.000605995 23 1 -0.000661368 0.000445287 -0.000226207 ------------------------------------------------------------------- Cartesian Forces: Max 0.013293550 RMS 0.003715267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010867951 RMS 0.001724509 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -4.86D-03 DEPred=-3.68D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D+00 5.9822D-01 Trust test= 1.32D+00 RLast= 1.99D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00738 0.00932 0.01339 0.01659 Eigenvalues --- 0.01770 0.02309 0.03243 0.03425 0.03697 Eigenvalues --- 0.04130 0.04363 0.04520 0.04706 0.04822 Eigenvalues --- 0.04913 0.04951 0.05904 0.06146 0.06901 Eigenvalues --- 0.07544 0.07612 0.07854 0.08181 0.08473 Eigenvalues --- 0.08952 0.09353 0.10098 0.10323 0.11913 Eigenvalues --- 0.12373 0.12408 0.12591 0.15883 0.16000 Eigenvalues --- 0.17019 0.17385 0.18330 0.23355 0.25023 Eigenvalues --- 0.26288 0.26603 0.27039 0.28018 0.29336 Eigenvalues --- 0.31322 0.35943 0.36718 0.37121 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37326 0.37505 0.37602 0.39404 0.43869 Eigenvalues --- 0.50634 0.54677 1.28210 RFO step: Lambda=-3.65735775D-03 EMin= 3.83530283D-03 Quartic linear search produced a step of 0.45682. Iteration 1 RMS(Cart)= 0.02628462 RMS(Int)= 0.00083546 Iteration 2 RMS(Cart)= 0.00093731 RMS(Int)= 0.00043206 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00043205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53625 -0.00421 -0.00092 -0.00097 -0.00199 2.53426 R2 2.03811 -0.00026 0.00099 -0.00198 -0.00099 2.03712 R3 2.86603 -0.00267 0.00171 -0.00471 -0.00304 2.86299 R4 2.03812 -0.00025 0.00103 -0.00192 -0.00089 2.03723 R5 2.86579 -0.00258 0.00141 -0.00381 -0.00245 2.86334 R6 2.10266 -0.00235 -0.00421 -0.01014 -0.01435 2.08831 R7 2.94877 -0.00193 0.00059 -0.00708 -0.00647 2.94230 R8 2.91105 0.00130 -0.00074 0.02187 0.02107 2.93212 R9 2.10277 -0.00237 -0.00437 -0.01020 -0.01457 2.08820 R10 2.94810 -0.00199 0.00097 -0.00733 -0.00629 2.94181 R11 2.91238 0.00123 -0.00080 0.02180 0.02104 2.93342 R12 2.95020 -0.01087 -0.02953 0.00795 -0.02144 2.92876 R13 2.09263 -0.00259 -0.00324 -0.00469 -0.00793 2.08470 R14 2.09567 -0.00349 -0.00421 -0.00760 -0.01181 2.08386 R15 2.09296 -0.00266 -0.00336 -0.00495 -0.00831 2.08465 R16 2.09566 -0.00349 -0.00421 -0.00758 -0.01179 2.08387 R17 3.00918 -0.00865 -0.02606 -0.07160 -0.09781 2.91137 R18 2.09418 -0.00029 -0.00189 0.00695 0.00506 2.09924 R19 2.72796 -0.00128 -0.00896 0.01516 0.00616 2.73412 R20 2.09411 -0.00023 -0.00192 0.00698 0.00506 2.09917 R21 2.72474 -0.00101 -0.00900 0.01525 0.00623 2.73097 R22 2.71447 0.00291 -0.00964 0.01553 0.00598 2.72045 R23 2.73578 -0.00075 -0.01129 0.00828 -0.00291 2.73287 R24 2.06531 0.00283 -0.00238 0.01557 0.01319 2.07850 R25 2.06896 0.00053 -0.00746 0.00705 -0.00041 2.06854 A1 2.21119 -0.00055 -0.00108 -0.00501 -0.00618 2.20501 A2 2.00299 -0.00026 -0.00390 0.00206 -0.00182 2.00116 A3 2.06901 0.00082 0.00516 0.00291 0.00799 2.07699 A4 2.21127 -0.00056 -0.00094 -0.00540 -0.00642 2.20485 A5 2.00258 -0.00025 -0.00399 0.00277 -0.00122 2.00136 A6 2.06933 0.00081 0.00512 0.00257 0.00762 2.07695 A7 1.94293 0.00009 0.00175 0.01072 0.01230 1.95523 A8 1.87328 -0.00065 0.00073 -0.00947 -0.00871 1.86457 A9 1.92344 -0.00031 0.00126 -0.01464 -0.01329 1.91016 A10 1.94049 0.00080 0.00583 0.00381 0.00975 1.95024 A11 1.94553 -0.00044 -0.00857 -0.00063 -0.00916 1.93637 A12 1.83393 0.00052 -0.00071 0.00952 0.00860 1.84252 A13 1.94345 0.00008 0.00143 0.01034 0.01163 1.95508 A14 1.87443 -0.00064 0.00036 -0.00942 -0.00907 1.86535 A15 1.91995 -0.00034 0.00157 -0.01347 -0.01181 1.90814 A16 1.94004 0.00084 0.00615 0.00426 0.01051 1.95055 A17 1.94470 -0.00039 -0.00889 -0.00011 -0.00900 1.93570 A18 1.83720 0.00046 -0.00032 0.00765 0.00717 1.84437 A19 1.91407 0.00081 0.00148 0.00110 0.00250 1.91657 A20 1.90078 0.00078 0.00259 0.00521 0.00777 1.90856 A21 1.91900 0.00049 0.00474 0.00248 0.00723 1.92623 A22 1.94882 -0.00150 -0.01059 -0.00974 -0.02031 1.92851 A23 1.94132 -0.00143 -0.00391 -0.00071 -0.00463 1.93669 A24 1.83833 0.00089 0.00620 0.00189 0.00785 1.84617 A25 1.91447 0.00079 0.00173 0.00068 0.00239 1.91685 A26 1.90093 0.00078 0.00262 0.00540 0.00798 1.90891 A27 1.91885 0.00049 0.00469 0.00219 0.00687 1.92572 A28 1.94840 -0.00149 -0.01057 -0.00925 -0.01983 1.92858 A29 1.94148 -0.00143 -0.00409 -0.00081 -0.00492 1.93656 A30 1.83816 0.00090 0.00612 0.00205 0.00794 1.84609 A31 1.90863 -0.00006 0.00150 0.01181 0.01333 1.92196 A32 1.96383 0.00011 0.00137 -0.02382 -0.02424 1.93959 A33 2.03491 -0.00367 -0.00569 -0.05748 -0.06349 1.97142 A34 1.94788 0.00056 -0.00299 0.06184 0.05904 2.00691 A35 1.80450 0.00206 -0.00079 0.02371 0.02270 1.82719 A36 1.79689 0.00122 0.00634 -0.00921 -0.00524 1.79165 A37 1.90741 0.00009 0.00085 0.01194 0.01264 1.92005 A38 1.96218 0.00021 0.00111 -0.02063 -0.02139 1.94079 A39 2.02780 -0.00375 -0.00332 -0.05630 -0.05974 1.96807 A40 1.94363 0.00054 -0.00210 0.06305 0.06117 2.00480 A41 1.81358 0.00174 -0.00084 0.01752 0.01637 1.82995 A42 1.80279 0.00135 0.00410 -0.00954 -0.00749 1.79530 A43 1.87789 -0.00139 0.01081 -0.00677 0.00291 1.88080 A44 1.87174 -0.00044 0.01058 -0.00205 0.00764 1.87938 A45 1.81588 -0.00048 -0.01084 0.01552 0.00365 1.81953 A46 1.93192 -0.00052 0.00108 -0.00966 -0.00829 1.92363 A47 1.87818 0.00068 0.00370 0.00210 0.00590 1.88409 A48 1.91337 0.00018 0.00190 -0.00168 0.00060 1.91397 A49 1.87560 0.00073 0.00185 0.00511 0.00699 1.88260 A50 2.03536 -0.00055 0.00096 -0.00821 -0.00728 2.02808 D1 0.00189 0.00001 -0.00020 -0.00072 -0.00094 0.00095 D2 3.13824 0.00031 0.01209 -0.01534 -0.00335 3.13489 D3 -3.13747 -0.00028 -0.01286 0.01569 0.00287 -3.13460 D4 -0.00112 0.00001 -0.00057 0.00107 0.00046 -0.00065 D5 -3.13588 -0.00025 -0.00849 -0.00997 -0.01856 3.12875 D6 -1.00869 0.00038 0.00020 -0.00492 -0.00471 -1.01340 D7 0.97930 0.00048 0.00039 -0.00620 -0.00583 0.97347 D8 0.00775 -0.00051 -0.01995 0.00502 -0.01503 -0.00728 D9 2.13495 0.00012 -0.01126 0.01007 -0.00118 2.13377 D10 -2.16025 0.00022 -0.01107 0.00879 -0.00231 -2.16256 D11 3.13706 0.00029 0.00916 0.00905 0.01827 -3.12786 D12 1.00936 -0.00038 0.00049 0.00363 0.00411 1.01346 D13 -0.98133 -0.00040 -0.00012 0.00651 0.00636 -0.97497 D14 -0.00932 0.00056 0.02027 -0.00433 0.01601 0.00669 D15 -2.13702 -0.00011 0.01160 -0.00975 0.00185 -2.13517 D16 2.15547 -0.00013 0.01100 -0.00687 0.00410 2.15957 D17 0.95690 0.00025 0.00332 0.00273 0.00604 0.96294 D18 -1.18045 0.00109 0.01380 0.01074 0.02460 -1.15584 D19 3.09674 -0.00068 0.00251 0.00420 0.00668 3.10342 D20 3.08561 0.00043 0.00943 0.01210 0.02148 3.10709 D21 0.94827 0.00128 0.01991 0.02011 0.04004 0.98831 D22 -1.05773 -0.00050 0.00861 0.01357 0.02212 -1.03561 D23 -1.09051 0.00066 0.00188 0.01924 0.02112 -1.06939 D24 3.05533 0.00150 0.01237 0.02724 0.03968 3.09501 D25 1.04933 -0.00027 0.00107 0.02071 0.02176 1.07109 D26 -0.91933 -0.00063 -0.00272 -0.00163 -0.00441 -0.92374 D27 -3.09435 -0.00139 -0.00093 -0.07363 -0.07389 3.11494 D28 1.11862 -0.00038 -0.00633 0.00056 -0.00652 1.11210 D29 -3.08583 -0.00021 0.00025 -0.00439 -0.00428 -3.09010 D30 1.02233 -0.00097 0.00204 -0.07638 -0.07376 0.94858 D31 -1.04789 0.00004 -0.00336 -0.00219 -0.00638 -1.05427 D32 1.09362 -0.00126 -0.00165 -0.01450 -0.01627 1.07735 D33 -1.08140 -0.00202 0.00014 -0.08649 -0.08576 -1.16716 D34 3.13156 -0.00101 -0.00526 -0.01230 -0.01838 3.11318 D35 -0.95285 -0.00022 -0.00370 -0.00262 -0.00630 -0.95915 D36 1.18433 -0.00106 -0.01399 -0.01016 -0.02421 1.16012 D37 -3.09306 0.00072 -0.00279 -0.00349 -0.00626 -3.09932 D38 -3.08268 -0.00041 -0.00938 -0.01184 -0.02117 -3.10385 D39 -0.94550 -0.00125 -0.01968 -0.01938 -0.03908 -0.98458 D40 1.06030 0.00053 -0.00847 -0.01271 -0.02113 1.03917 D41 1.09269 -0.00069 -0.00189 -0.01872 -0.02058 1.07211 D42 -3.05332 -0.00153 -0.01218 -0.02626 -0.03849 -3.09181 D43 -1.04752 0.00025 -0.00098 -0.01959 -0.02054 -1.06806 D44 0.93324 0.00048 0.00368 -0.00486 -0.00113 0.93211 D45 3.10070 0.00139 0.00237 0.07077 0.07255 -3.10994 D46 -1.11094 0.00059 0.00629 0.00016 0.00709 -1.10384 D47 3.09730 0.00006 0.00036 -0.00135 -0.00087 3.09643 D48 -1.01843 0.00097 -0.00095 0.07429 0.07281 -0.94562 D49 1.05313 0.00017 0.00296 0.00368 0.00735 1.06047 D50 -1.08113 0.00115 0.00269 0.00844 0.01124 -1.06989 D51 1.08633 0.00205 0.00139 0.08408 0.08492 1.17125 D52 -3.12530 0.00126 0.00530 0.01347 0.01947 -3.10584 D53 -0.00308 0.00000 0.00012 0.00044 0.00057 -0.00251 D54 -2.11179 -0.00055 0.00259 -0.00077 0.00183 -2.10996 D55 2.12365 0.00021 0.00451 0.00313 0.00758 2.13123 D56 2.10545 0.00055 -0.00257 0.00139 -0.00119 2.10426 D57 -0.00326 0.00001 -0.00010 0.00018 0.00008 -0.00318 D58 -2.05101 0.00077 0.00182 0.00407 0.00582 -2.04518 D59 -2.12961 -0.00022 -0.00429 -0.00296 -0.00718 -2.13679 D60 2.04486 -0.00077 -0.00182 -0.00417 -0.00591 2.03895 D61 -0.00288 -0.00001 0.00010 -0.00027 -0.00017 -0.00305 D62 -0.00921 0.00008 -0.00056 0.00408 0.00353 -0.00568 D63 -2.18752 -0.00063 -0.00112 -0.02211 -0.02368 -2.21120 D64 2.16601 -0.00329 -0.00455 -0.04602 -0.05107 2.11494 D65 2.17509 0.00058 0.00018 0.02586 0.02643 2.20151 D66 -0.00322 -0.00014 -0.00038 -0.00033 -0.00079 -0.00401 D67 -1.93287 -0.00280 -0.00381 -0.02424 -0.02818 -1.96106 D68 -2.18813 0.00324 0.00587 0.05193 0.05845 -2.12968 D69 1.91675 0.00253 0.00531 0.02575 0.03124 1.94799 D70 -0.01290 -0.00013 0.00188 0.00184 0.00384 -0.00906 D71 -1.69570 -0.00058 -0.00380 -0.03889 -0.04259 -1.73830 D72 0.39888 -0.00125 -0.00574 -0.03956 -0.04598 0.35290 D73 2.42877 0.00060 -0.00690 0.03347 0.02596 2.45473 D74 1.72208 -0.00003 0.00117 0.02947 0.03070 1.75278 D75 -0.37343 0.00076 0.00261 0.03420 0.03741 -0.33602 D76 -2.40440 -0.00104 0.00363 -0.03819 -0.03385 -2.43825 D77 -0.64277 0.00249 0.01356 0.06542 0.07865 -0.56412 D78 1.41120 0.00219 0.01021 0.06748 0.07739 1.48860 D79 -2.62941 0.00162 0.01487 0.05169 0.06657 -2.56285 D80 0.63117 -0.00229 -0.01228 -0.06152 -0.07367 0.55750 D81 -1.43558 -0.00151 -0.00856 -0.05787 -0.06627 -1.50186 D82 2.61965 -0.00145 -0.01228 -0.04997 -0.06237 2.55729 Item Value Threshold Converged? Maximum Force 0.010868 0.000450 NO RMS Force 0.001725 0.000300 NO Maximum Displacement 0.084525 0.001800 NO RMS Displacement 0.026378 0.001200 NO Predicted change in Energy=-2.705283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959677 3.386907 -1.685680 2 6 0 -2.984864 4.062255 -0.527341 3 1 0 -2.128528 4.385913 0.041990 4 1 0 -2.079504 3.066562 -2.219301 5 6 0 -4.324282 3.073690 -2.264530 6 1 0 -4.252651 2.528989 -3.223379 7 6 0 -4.373251 4.386602 -0.014446 8 1 0 -4.342698 4.954379 0.933067 9 6 0 -5.091883 2.249861 -1.189199 10 6 0 -5.122761 3.031936 0.148484 11 1 0 -4.596554 1.273402 -1.054392 12 1 0 -6.113345 2.022450 -1.536936 13 1 0 -4.645752 2.444002 0.950817 14 1 0 -6.160055 3.205349 0.480108 15 6 0 -5.128354 4.389956 -2.433068 16 6 0 -5.153737 5.169296 -1.104337 17 1 0 -6.125632 4.195314 -2.882046 18 1 0 -6.167155 5.451843 -0.747818 19 8 0 -4.526165 5.301502 -3.381639 20 8 0 -4.553390 6.447125 -1.412958 21 6 0 -3.796284 6.292908 -2.635426 22 1 0 -2.786428 5.925211 -2.401424 23 1 0 -3.851194 7.237487 -3.185846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341073 0.000000 3 H 2.161866 1.078056 0.000000 4 H 1.077997 2.161900 2.618498 0.000000 5 C 1.515031 2.406060 3.444314 2.245244 0.000000 6 H 2.184565 3.350643 4.315403 2.453513 1.105089 7 C 2.406368 1.515217 2.245433 3.444586 2.605574 8 H 3.350754 2.184580 2.453512 4.315475 3.709711 9 C 2.466915 2.856984 3.854870 3.286721 1.556998 10 C 2.858163 2.467570 3.287861 3.856037 2.542037 11 H 2.746779 3.263897 4.120793 3.302722 2.186230 12 H 3.439402 3.868782 4.894664 4.222282 2.198919 13 H 3.268491 2.749953 3.306569 4.125877 3.292159 14 H 3.868594 3.439633 4.223611 4.894585 3.304609 15 C 2.503569 2.886820 3.889073 3.330549 1.551610 16 C 2.885961 2.502494 3.328611 3.887872 2.534879 17 H 3.479668 3.927692 4.956124 4.252584 2.210030 18 H 3.928289 3.479445 4.250942 4.956180 3.369304 19 O 2.999305 3.472514 4.278808 3.511714 2.500367 20 O 3.461103 2.988678 3.499346 4.265971 3.486794 21 C 3.169663 3.174624 3.686000 3.678288 3.283247 22 H 2.642970 2.649938 2.961848 2.950387 3.242670 23 H 4.227560 4.230872 4.638748 4.633542 4.290670 6 7 8 9 10 6 H 0.000000 7 C 3.709788 0.000000 8 H 4.813176 1.105027 0.000000 9 C 2.218132 2.542074 3.518481 0.000000 10 C 3.518452 1.556738 2.218075 1.549836 0.000000 11 H 2.529677 3.289888 4.190946 1.103175 2.194594 12 H 2.561806 3.306829 4.222832 1.102733 2.200217 13 H 4.193526 2.186249 2.528665 2.194628 1.103151 14 H 4.220363 2.198320 2.562628 2.200122 1.102735 15 C 2.203326 2.533757 3.502384 2.475590 2.916961 16 C 3.503358 1.552299 2.203404 2.921323 2.477666 17 H 2.530061 3.366090 4.279033 2.778337 3.397545 18 H 4.282149 2.211484 2.530116 3.406423 2.783894 19 O 2.790463 3.492623 4.332533 3.799913 4.238941 20 O 4.326646 2.496806 2.788640 4.237579 3.798132 21 C 3.836801 3.291873 3.850243 4.485128 4.488166 22 H 3.789426 3.253151 3.805696 4.504754 4.509050 23 H 4.725731 4.296262 4.734934 5.513830 5.515551 11 12 13 14 15 11 H 0.000000 12 H 1.759140 0.000000 13 H 2.322410 2.918981 0.000000 14 H 2.920898 2.338781 1.759070 0.000000 15 C 3.449125 2.716311 3.933232 3.309727 0.000000 16 C 3.935853 3.318227 3.450932 2.716658 1.540630 17 H 3.770407 2.555545 4.466316 3.505039 1.110869 18 H 4.474387 3.519423 3.774537 2.560193 2.246503 19 O 4.652592 4.083412 5.191318 4.687915 1.446836 20 O 5.186313 4.693249 4.649834 4.083404 2.367099 21 C 5.323113 4.981191 5.328866 4.982669 2.331649 22 H 5.170143 5.200698 5.178168 5.204060 2.800470 23 H 6.377222 5.918855 6.381285 5.918462 3.210335 16 17 18 19 20 16 C 0.000000 17 H 2.247993 0.000000 18 H 1.110834 2.476998 0.000000 19 O 2.365889 2.007870 3.106842 0.000000 20 O 1.445168 3.114615 2.009288 2.277916 0.000000 21 C 2.334399 3.144294 3.145073 1.439599 1.446175 22 H 2.803212 3.791284 3.793127 2.092013 2.090841 23 H 3.210407 3.810536 3.807385 2.059602 2.064191 21 22 23 21 C 0.000000 22 H 1.099894 0.000000 23 H 1.094627 1.863093 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 0.613733 0.663297 1.475838 2 6 0 0.617366 -0.677754 1.469112 3 1 0 0.549210 -1.320936 2.331595 4 1 0 0.542947 1.297521 2.344645 5 6 0 0.713213 1.302527 0.105871 6 1 0 0.693371 2.406061 0.161015 7 6 0 0.719376 -1.303007 0.092691 8 1 0 0.704611 -2.407043 0.137069 9 6 0 2.030217 0.780974 -0.540445 10 6 0 2.032710 -0.768829 -0.550147 11 1 0 2.893747 1.165063 0.028577 12 1 0 2.141623 1.182095 -1.561578 13 1 0 2.899241 -1.157277 0.011256 14 1 0 2.142268 -1.156639 -1.576610 15 6 0 -0.432104 0.771556 -0.796245 16 6 0 -0.432246 -0.769067 -0.800790 17 1 0 -0.401907 1.243776 -1.801296 18 1 0 -0.406145 -1.233204 -1.809674 19 8 0 -1.746160 1.137168 -0.313627 20 8 0 -1.739494 -1.140734 -0.309386 21 6 0 -2.288436 0.002085 0.386350 22 1 0 -1.944205 -0.000204 1.430988 23 1 0 -3.372503 -0.001381 0.234712 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0252232 1.1689065 1.0672117 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.2955191251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.001565 0.006808 0.000054 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.113109189809 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9970 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 -0.000340941 0.000527808 -0.000914615 2 6 -0.000375416 0.001065032 0.000036260 3 1 0.000071674 -0.000284077 0.000282056 4 1 0.000094546 -0.000368277 0.000102145 5 6 0.001314639 -0.001281041 0.002553000 6 1 -0.000420341 -0.000064659 -0.000895438 7 6 0.001444383 -0.002692121 -0.000231128 8 1 -0.000457040 0.000715828 0.000517909 9 6 -0.000339985 0.001035464 0.000803612 10 6 -0.000312937 -0.000158989 -0.001334516 11 1 0.000626715 -0.000089269 0.000423663 12 1 -0.000120345 0.000488455 0.000216987 13 1 0.000656720 -0.000397561 -0.000115463 14 1 -0.000127373 0.000038683 -0.000527395 15 6 -0.004016331 -0.004740239 -0.010848607 16 6 -0.004336359 0.006212417 0.009570713 17 1 0.000462860 0.000451159 0.001330057 18 1 0.000600547 -0.000866022 -0.000914074 19 8 0.003789508 -0.001926034 -0.001290743 20 8 0.004775516 0.000560775 -0.000098347 21 6 -0.001998451 0.000331122 0.002373523 22 1 0.000123591 0.001159808 -0.000915766 23 1 -0.001115182 0.000281738 -0.000123832 ------------------------------------------------------------------- Cartesian Forces: Max 0.010848607 RMS 0.002393089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007760411 RMS 0.000876935 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 Update second derivatives using D2CorX and points 9 10 11 DE= -2.31D-03 DEPred=-2.71D-03 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 5.0454D+00 1.0805D+00 Trust test= 8.54D-01 RLast= 3.60D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00382 0.00709 0.00924 0.01351 0.01650 Eigenvalues --- 0.01878 0.02505 0.03166 0.03260 0.03618 Eigenvalues --- 0.04044 0.04235 0.04484 0.04658 0.04850 Eigenvalues --- 0.04866 0.04941 0.05725 0.06266 0.07017 Eigenvalues --- 0.07649 0.07700 0.07862 0.08495 0.08534 Eigenvalues --- 0.08908 0.09179 0.10230 0.10301 0.11892 Eigenvalues --- 0.12297 0.12416 0.12608 0.15861 0.15999 Eigenvalues --- 0.16884 0.18203 0.18351 0.22552 0.24934 Eigenvalues --- 0.26283 0.26590 0.27267 0.28322 0.30137 Eigenvalues --- 0.32374 0.36263 0.36885 0.37138 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37238 Eigenvalues --- 0.37342 0.37672 0.37935 0.39324 0.43722 Eigenvalues --- 0.50485 0.55798 1.28763 RFO step: Lambda=-9.01053935D-04 EMin= 3.82251296D-03 Quartic linear search produced a step of -0.05703. Iteration 1 RMS(Cart)= 0.00790788 RMS(Int)= 0.00009008 Iteration 2 RMS(Cart)= 0.00011033 RMS(Int)= 0.00003227 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53426 0.00078 0.00011 -0.00017 -0.00003 2.53423 R2 2.03712 0.00014 0.00006 0.00058 0.00063 2.03775 R3 2.86299 -0.00016 0.00017 -0.00217 -0.00199 2.86100 R4 2.03723 0.00012 0.00005 0.00057 0.00062 2.03785 R5 2.86334 -0.00024 0.00014 -0.00236 -0.00220 2.86114 R6 2.08831 0.00078 0.00082 -0.00113 -0.00031 2.08800 R7 2.94230 -0.00021 0.00037 -0.00328 -0.00292 2.93938 R8 2.93212 0.00055 -0.00120 0.00314 0.00195 2.93407 R9 2.08820 0.00080 0.00083 -0.00116 -0.00033 2.08787 R10 2.94181 -0.00019 0.00036 -0.00322 -0.00288 2.93893 R11 2.93342 0.00043 -0.00120 0.00270 0.00151 2.93493 R12 2.92876 -0.00102 0.00122 -0.01902 -0.01784 2.91093 R13 2.08470 0.00041 0.00045 -0.00074 -0.00029 2.08441 R14 2.08386 -0.00006 0.00067 -0.00338 -0.00271 2.08116 R15 2.08465 0.00041 0.00047 -0.00084 -0.00037 2.08428 R16 2.08387 -0.00003 0.00067 -0.00331 -0.00264 2.08122 R17 2.91137 0.00776 0.00558 0.02907 0.03470 2.94607 R18 2.09924 -0.00103 -0.00029 -0.00570 -0.00599 2.09325 R19 2.73412 0.00082 -0.00035 -0.00516 -0.00550 2.72862 R20 2.09917 -0.00106 -0.00029 -0.00570 -0.00599 2.09319 R21 2.73097 0.00148 -0.00036 -0.00387 -0.00421 2.72676 R22 2.72045 0.00199 -0.00034 -0.00233 -0.00271 2.71774 R23 2.73287 -0.00036 0.00017 -0.00495 -0.00482 2.72805 R24 2.07850 -0.00047 -0.00075 -0.00059 -0.00135 2.07715 R25 2.06854 0.00036 0.00002 -0.00228 -0.00226 2.06629 A1 2.20501 -0.00015 0.00035 -0.00165 -0.00135 2.20366 A2 2.00116 0.00036 0.00010 -0.00073 -0.00064 2.00053 A3 2.07699 -0.00020 -0.00046 0.00246 0.00196 2.07895 A4 2.20485 -0.00013 0.00037 -0.00155 -0.00124 2.20361 A5 2.00136 0.00034 0.00007 -0.00075 -0.00069 2.00067 A6 2.07695 -0.00020 -0.00043 0.00241 0.00192 2.07887 A7 1.95523 0.00020 -0.00070 0.00343 0.00273 1.95795 A8 1.86457 -0.00058 0.00050 0.00159 0.00209 1.86665 A9 1.91016 0.00046 0.00076 -0.00074 -0.00002 1.91014 A10 1.95024 0.00054 -0.00056 0.00244 0.00186 1.95210 A11 1.93637 -0.00077 0.00052 -0.01078 -0.01025 1.92612 A12 1.84252 0.00017 -0.00049 0.00452 0.00406 1.84658 A13 1.95508 0.00019 -0.00066 0.00348 0.00281 1.95790 A14 1.86535 -0.00057 0.00052 0.00142 0.00194 1.86729 A15 1.90814 0.00046 0.00067 0.00010 0.00075 1.90888 A16 1.95055 0.00052 -0.00060 0.00212 0.00149 1.95204 A17 1.93570 -0.00074 0.00051 -0.01060 -0.01008 1.92563 A18 1.84437 0.00014 -0.00041 0.00391 0.00352 1.84789 A19 1.91657 0.00064 -0.00014 0.00267 0.00253 1.91911 A20 1.90856 -0.00016 -0.00044 -0.00029 -0.00074 1.90782 A21 1.92623 -0.00012 -0.00041 0.00131 0.00090 1.92712 A22 1.92851 -0.00071 0.00116 -0.00905 -0.00789 1.92061 A23 1.93669 -0.00008 0.00026 -0.00349 -0.00323 1.93346 A24 1.84617 0.00040 -0.00045 0.00895 0.00850 1.85467 A25 1.91685 0.00066 -0.00014 0.00287 0.00274 1.91959 A26 1.90891 -0.00019 -0.00046 -0.00053 -0.00098 1.90793 A27 1.92572 -0.00010 -0.00039 0.00134 0.00095 1.92667 A28 1.92858 -0.00071 0.00113 -0.00907 -0.00794 1.92064 A29 1.93656 -0.00010 0.00028 -0.00354 -0.00327 1.93329 A30 1.84609 0.00041 -0.00045 0.00903 0.00858 1.85467 A31 1.92196 -0.00109 -0.00076 -0.00671 -0.00747 1.91448 A32 1.93959 0.00053 0.00138 0.00996 0.01139 1.95098 A33 1.97142 0.00061 0.00362 -0.00908 -0.00551 1.96591 A34 2.00691 0.00010 -0.00337 -0.00720 -0.01053 1.99638 A35 1.82719 -0.00057 -0.00129 -0.00302 -0.00440 1.82279 A36 1.79165 0.00052 0.00030 0.01608 0.01652 1.80817 A37 1.92005 -0.00096 -0.00072 -0.00671 -0.00742 1.91263 A38 1.94079 0.00048 0.00122 0.00908 0.01035 1.95114 A39 1.96807 0.00051 0.00341 -0.00730 -0.00396 1.96411 A40 2.00480 0.00006 -0.00349 -0.00573 -0.00919 1.99561 A41 1.82995 -0.00053 -0.00093 -0.00380 -0.00479 1.82516 A42 1.79530 0.00052 0.00043 0.01451 0.01505 1.81035 A43 1.88080 -0.00035 -0.00017 0.01099 0.01073 1.89153 A44 1.87938 -0.00008 -0.00044 0.01069 0.01016 1.88954 A45 1.81953 0.00249 -0.00021 0.00864 0.00833 1.82786 A46 1.92363 -0.00050 0.00047 -0.00120 -0.00074 1.92289 A47 1.88409 -0.00067 -0.00034 -0.00253 -0.00282 1.88126 A48 1.91397 -0.00016 -0.00003 0.00174 0.00168 1.91565 A49 1.88260 -0.00076 -0.00040 -0.00333 -0.00366 1.87893 A50 2.02808 -0.00010 0.00042 -0.00217 -0.00176 2.02632 D1 0.00095 -0.00001 0.00005 -0.00060 -0.00055 0.00040 D2 3.13489 0.00059 0.00019 0.01653 0.01670 -3.13159 D3 -3.13460 -0.00060 -0.00016 -0.01713 -0.01727 3.13131 D4 -0.00065 -0.00001 -0.00003 0.00000 -0.00002 -0.00068 D5 3.12875 0.00023 0.00106 -0.00209 -0.00102 3.12772 D6 -1.01340 0.00063 0.00027 0.00415 0.00442 -1.00898 D7 0.97347 0.00075 0.00033 0.00989 0.01024 0.98370 D8 -0.00728 -0.00032 0.00086 -0.01730 -0.01645 -0.02373 D9 2.13377 0.00008 0.00007 -0.01106 -0.01101 2.12276 D10 -2.16256 0.00020 0.00013 -0.00533 -0.00519 -2.16775 D11 -3.12786 -0.00024 -0.00104 0.00160 0.00055 -3.12731 D12 1.01346 -0.00063 -0.00023 -0.00415 -0.00439 1.00908 D13 -0.97497 -0.00073 -0.00036 -0.00949 -0.00986 -0.98484 D14 0.00669 0.00030 -0.00091 0.01736 0.01646 0.02315 D15 -2.13517 -0.00009 -0.00011 0.01161 0.01152 -2.12365 D16 2.15957 -0.00019 -0.00023 0.00627 0.00604 2.16561 D17 0.96294 -0.00046 -0.00034 -0.00201 -0.00235 0.96058 D18 -1.15584 0.00011 -0.00140 0.00767 0.00627 -1.14958 D19 3.10342 -0.00021 -0.00038 -0.00373 -0.00412 3.09930 D20 3.10709 -0.00027 -0.00122 0.00482 0.00360 3.11070 D21 0.98831 0.00030 -0.00228 0.01451 0.01223 1.00054 D22 -1.03561 -0.00002 -0.00126 0.00310 0.00184 -1.03377 D23 -1.06939 -0.00080 -0.00120 -0.00405 -0.00525 -1.07464 D24 3.09501 -0.00022 -0.00226 0.00564 0.00337 3.09839 D25 1.07109 -0.00055 -0.00124 -0.00577 -0.00701 1.06408 D26 -0.92374 0.00006 0.00025 -0.00715 -0.00689 -0.93063 D27 3.11494 0.00037 0.00421 -0.00008 0.00413 3.11907 D28 1.11210 -0.00099 0.00037 -0.02099 -0.02057 1.09153 D29 -3.09010 0.00001 0.00024 -0.00360 -0.00336 -3.09346 D30 0.94858 0.00032 0.00421 0.00347 0.00766 0.95624 D31 -1.05427 -0.00104 0.00036 -0.01744 -0.01704 -1.07130 D32 1.07735 -0.00031 0.00093 -0.00332 -0.00237 1.07497 D33 -1.16716 0.00000 0.00489 0.00375 0.00865 -1.15851 D34 3.11318 -0.00136 0.00105 -0.01716 -0.01606 3.09713 D35 -0.95915 0.00045 0.00036 0.00157 0.00193 -0.95723 D36 1.16012 -0.00013 0.00138 -0.00817 -0.00679 1.15333 D37 -3.09932 0.00020 0.00036 0.00321 0.00357 -3.09575 D38 -3.10385 0.00028 0.00121 -0.00501 -0.00381 -3.10766 D39 -0.98458 -0.00031 0.00223 -0.01475 -0.01253 -0.99710 D40 1.03917 0.00002 0.00120 -0.00337 -0.00217 1.03700 D41 1.07211 0.00079 0.00117 0.00421 0.00538 1.07748 D42 -3.09181 0.00021 0.00219 -0.00553 -0.00334 -3.09515 D43 -1.06806 0.00054 0.00117 0.00585 0.00702 -1.06104 D44 0.93211 -0.00003 0.00006 0.00478 0.00484 0.93695 D45 -3.10994 -0.00034 -0.00414 -0.00103 -0.00517 -3.11510 D46 -1.10384 0.00094 -0.00040 0.01841 0.01797 -1.08587 D47 3.09643 0.00003 0.00005 0.00205 0.00210 3.09853 D48 -0.94562 -0.00028 -0.00415 -0.00376 -0.00791 -0.95353 D49 1.06047 0.00100 -0.00042 0.01568 0.01523 1.07570 D50 -1.06989 0.00033 -0.00064 0.00108 0.00042 -1.06946 D51 1.17125 0.00003 -0.00484 -0.00473 -0.00958 1.16167 D52 -3.10584 0.00131 -0.00111 0.01471 0.01355 -3.09229 D53 -0.00251 -0.00002 -0.00003 0.00027 0.00024 -0.00227 D54 -2.10996 0.00024 -0.00010 0.00489 0.00478 -2.10517 D55 2.13123 0.00023 -0.00043 0.00154 0.00111 2.13234 D56 2.10426 -0.00026 0.00007 -0.00416 -0.00408 2.10018 D57 -0.00318 0.00000 0.00000 0.00046 0.00046 -0.00273 D58 -2.04518 -0.00001 -0.00033 -0.00289 -0.00322 -2.04840 D59 -2.13679 -0.00025 0.00041 -0.00086 -0.00045 -2.13724 D60 2.03895 0.00002 0.00034 0.00375 0.00409 2.04304 D61 -0.00305 0.00001 0.00001 0.00041 0.00041 -0.00264 D62 -0.00568 0.00000 -0.00020 0.00165 0.00144 -0.00423 D63 -2.21120 0.00011 0.00135 -0.00048 0.00086 -2.21034 D64 2.11494 -0.00022 0.00291 -0.01286 -0.00992 2.10502 D65 2.20151 -0.00013 -0.00151 0.00377 0.00228 2.20379 D66 -0.00401 -0.00002 0.00004 0.00164 0.00170 -0.00231 D67 -1.96106 -0.00035 0.00161 -0.01075 -0.00908 -1.97014 D68 -2.12968 0.00020 -0.00333 0.01784 0.01446 -2.11522 D69 1.94799 0.00031 -0.00178 0.01571 0.01387 1.96186 D70 -0.00906 -0.00003 -0.00022 0.00333 0.00309 -0.00597 D71 -1.73830 0.00003 0.00243 -0.00883 -0.00641 -1.74470 D72 0.35290 -0.00133 0.00262 -0.02385 -0.02116 0.33174 D73 2.45473 -0.00122 -0.00148 -0.02611 -0.02755 2.42718 D74 1.75278 -0.00022 -0.00175 0.00341 0.00165 1.75443 D75 -0.33602 0.00101 -0.00213 0.01792 0.01573 -0.32029 D76 -2.43825 0.00094 0.00193 0.01951 0.02141 -2.41684 D77 -0.56412 0.00094 -0.00449 0.03360 0.02919 -0.53493 D78 1.48860 0.00188 -0.00441 0.03980 0.03540 1.52399 D79 -2.56285 0.00092 -0.00380 0.03438 0.03063 -2.53221 D80 0.55750 -0.00096 0.00420 -0.03144 -0.02726 0.53024 D81 -1.50186 -0.00165 0.00378 -0.03554 -0.03175 -1.53361 D82 2.55729 -0.00088 0.00356 -0.03166 -0.02813 2.52916 Item Value Threshold Converged? Maximum Force 0.007760 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.040712 0.001800 NO RMS Displacement 0.007885 0.001200 NO Predicted change in Energy=-4.651452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962034 3.388768 -1.687508 2 6 0 -2.986962 4.064560 -0.529442 3 1 0 -2.129595 4.378067 0.044619 4 1 0 -2.081036 3.059188 -2.214784 5 6 0 -4.326311 3.071171 -2.261969 6 1 0 -4.258663 2.527170 -3.221314 7 6 0 -4.374661 4.383593 -0.014797 8 1 0 -4.347824 4.952387 0.932013 9 6 0 -5.092450 2.251603 -1.184579 10 6 0 -5.122598 3.029398 0.144687 11 1 0 -4.592187 1.278918 -1.042165 12 1 0 -6.114050 2.025644 -1.528294 13 1 0 -4.639654 2.437350 0.940146 14 1 0 -6.159641 3.200253 0.473765 15 6 0 -5.130068 4.387214 -2.442801 16 6 0 -5.156367 5.175678 -1.098146 17 1 0 -6.129151 4.201424 -2.883617 18 1 0 -6.171040 5.454089 -0.751952 19 8 0 -4.508860 5.293602 -3.379541 20 8 0 -4.540685 6.443253 -1.408413 21 6 0 -3.794225 6.295378 -2.635188 22 1 0 -2.776188 5.946755 -2.410992 23 1 0 -3.869896 7.237475 -3.185028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341057 0.000000 3 H 2.161465 1.078383 0.000000 4 H 1.078332 2.161447 2.616620 0.000000 5 C 1.513976 2.404647 3.442947 2.245802 0.000000 6 H 2.185442 3.350666 4.315676 2.457275 1.104924 7 C 2.404819 1.514051 2.245859 3.443067 2.602800 8 H 3.350703 2.185414 2.457205 4.315653 3.706879 9 C 2.466729 2.854662 3.848543 3.283615 1.555452 10 C 2.855543 2.467175 3.284355 3.849557 2.535313 11 H 2.743234 3.255677 4.104897 3.293975 2.184212 12 H 3.437828 3.864397 4.887108 4.219559 2.197138 13 H 3.259475 2.745704 3.296778 4.109355 3.279246 14 H 3.864108 3.437927 4.220507 4.887046 3.295755 15 C 2.503544 2.891013 3.897458 3.333503 1.552641 16 C 2.890587 2.502864 3.332183 3.896675 2.544096 17 H 3.481625 3.928642 4.960062 4.259022 2.216788 18 H 3.929191 3.481186 4.257421 4.960198 3.370679 19 O 2.980610 3.456846 4.268955 3.499085 2.494291 20 O 3.449624 2.974025 3.491368 4.260516 3.485032 21 C 3.168441 3.172127 3.691672 3.685740 3.289060 22 H 2.664820 2.669704 2.984777 2.976538 3.270179 23 H 4.228394 4.230733 4.651395 4.647523 4.291670 6 7 8 9 10 6 H 0.000000 7 C 3.706954 0.000000 8 H 4.810379 1.104851 0.000000 9 C 2.217978 2.535545 3.511219 0.000000 10 C 3.511207 1.555213 2.217666 1.540396 0.000000 11 H 2.533389 3.277470 4.177495 1.103024 2.180397 12 H 2.561309 3.297888 4.211708 1.101301 2.188461 13 H 4.179829 2.184033 2.531924 2.180363 1.102955 14 H 4.209557 2.196620 2.561765 2.188364 1.101337 15 C 2.196632 2.542804 3.510085 2.478986 2.922125 16 C 3.511169 1.553096 2.196621 2.926050 2.480381 17 H 2.532961 3.367721 4.277395 2.786267 3.399621 18 H 4.280396 2.217281 2.532106 3.406822 2.789681 19 O 2.782226 3.488212 4.328032 3.796339 4.233613 20 O 4.324563 2.492374 2.781631 4.233730 3.795411 21 C 3.841697 3.295190 3.851626 4.487958 4.489867 22 H 3.814173 3.277246 3.825506 4.530265 4.533002 23 H 4.726460 4.295322 4.732871 5.509568 5.510369 11 12 13 14 15 11 H 0.000000 12 H 1.763516 0.000000 13 H 2.296470 2.904572 0.000000 14 H 2.906284 2.321643 1.763488 0.000000 15 C 3.451464 2.716902 3.935328 3.312893 0.000000 16 C 3.937788 3.320376 3.452545 2.716573 1.558995 17 H 3.780773 2.563425 4.466735 3.503611 1.107702 18 H 4.473148 3.515706 3.782731 2.565597 2.254067 19 O 4.646284 4.084519 5.180249 4.685633 1.443925 20 O 5.177561 4.690960 4.644651 4.084196 2.375842 21 C 5.323470 4.983716 5.327490 4.984033 2.337216 22 H 5.192325 5.224518 5.197938 5.226170 2.823815 23 H 6.373222 5.911359 6.375797 5.910064 3.203579 16 17 18 19 20 16 C 0.000000 17 H 2.254637 0.000000 18 H 1.107666 2.472837 0.000000 19 O 2.374434 2.015970 3.113330 0.000000 20 O 1.442940 3.118533 2.016791 2.282116 0.000000 21 C 2.339158 3.146147 3.146998 1.438166 1.443622 22 H 2.825488 3.809451 3.810533 2.089701 2.089288 23 H 3.203294 3.796404 3.794152 2.055420 2.058423 21 22 23 21 C 0.000000 22 H 1.099182 0.000000 23 H 1.093433 1.860453 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 0.605705 0.666101 1.472316 2 6 0 0.608155 -0.674948 1.468220 3 1 0 0.547524 -1.315481 2.333640 4 1 0 0.543097 1.301123 2.341584 5 6 0 0.716469 1.301250 0.102484 6 1 0 0.696490 2.404904 0.151529 7 6 0 0.720289 -1.301535 0.094479 8 1 0 0.703930 -2.405448 0.136969 9 6 0 2.032811 0.773984 -0.536784 10 6 0 2.033959 -0.766398 -0.543165 11 1 0 2.894555 1.150277 0.039810 12 1 0 2.148945 1.169010 -1.558221 13 1 0 2.897771 -1.146160 0.027904 14 1 0 2.147989 -1.152612 -1.568240 15 6 0 -0.431802 0.779946 -0.803283 16 6 0 -0.432459 -0.779047 -0.805678 17 1 0 -0.401030 1.238802 -1.811007 18 1 0 -0.404397 -1.234029 -1.815196 19 8 0 -1.738820 1.139758 -0.306134 20 8 0 -1.735111 -1.142352 -0.302504 21 6 0 -2.292668 0.002331 0.377848 22 1 0 -1.974354 0.000699 1.429929 23 1 0 -3.371829 -0.000442 0.201780 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267181 1.1703748 1.0675524 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3501564855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000788 0.001091 0.000275 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.113621808206 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9970 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 0.000215858 -0.000324800 -0.000321446 2 6 0.000206073 0.000137305 0.000479011 3 1 -0.000127323 0.000245933 -0.000008379 4 1 -0.000111843 0.000123138 -0.000221885 5 6 0.000093264 0.000252704 0.000216763 6 1 -0.000000232 -0.000718301 -0.000872437 7 6 0.000191348 0.000072263 -0.000378413 8 1 -0.000031537 0.000411928 0.001097327 9 6 0.000211686 -0.001099543 -0.002712899 10 6 0.000036062 0.001811984 0.002289528 11 1 0.000390791 -0.001036566 -0.000510396 12 1 -0.000727377 -0.000348909 -0.000662924 13 1 0.000368514 -0.000077832 0.001182672 14 1 -0.000765881 0.000378208 0.000610872 15 6 -0.001805308 -0.000188116 -0.000611815 16 6 -0.001779974 -0.000116654 0.000712985 17 1 0.000553491 0.000325436 0.000306692 18 1 0.000588067 -0.000073419 -0.000399626 19 8 0.001789741 -0.002262832 -0.002691739 20 8 0.002611249 0.001139179 0.001243733 21 6 -0.001345932 -0.000501226 0.002530450 22 1 0.000346206 0.000684231 -0.000557921 23 1 -0.000906942 0.001165887 -0.000720154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002712899 RMS 0.001019322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004374252 RMS 0.000577420 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= -5.13D-04 DEPred=-4.65D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.0454D+00 3.8453D-01 Trust test= 1.10D+00 RLast= 1.28D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00380 0.00716 0.00934 0.01352 0.01613 Eigenvalues --- 0.01649 0.02074 0.02794 0.03263 0.03642 Eigenvalues --- 0.04067 0.04425 0.04469 0.04781 0.04807 Eigenvalues --- 0.04891 0.04996 0.05825 0.06383 0.06981 Eigenvalues --- 0.07646 0.07688 0.07868 0.08444 0.08566 Eigenvalues --- 0.09020 0.09278 0.10267 0.10319 0.11883 Eigenvalues --- 0.12306 0.12457 0.12652 0.15912 0.15997 Eigenvalues --- 0.16833 0.18359 0.19745 0.24911 0.24932 Eigenvalues --- 0.26280 0.26591 0.27285 0.29266 0.29767 Eigenvalues --- 0.31993 0.36495 0.37025 0.37191 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37246 Eigenvalues --- 0.37359 0.37761 0.38719 0.40319 0.44053 Eigenvalues --- 0.52509 0.55525 1.28728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.04347185D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.14278 -0.14278 Iteration 1 RMS(Cart)= 0.00808550 RMS(Int)= 0.00009629 Iteration 2 RMS(Cart)= 0.00010725 RMS(Int)= 0.00004641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53423 0.00116 0.00000 0.00118 0.00117 2.53540 R2 2.03775 -0.00002 0.00009 -0.00007 0.00002 2.03778 R3 2.86100 0.00034 -0.00028 0.00080 0.00052 2.86152 R4 2.03785 -0.00003 0.00009 -0.00010 -0.00001 2.03784 R5 2.86114 0.00030 -0.00031 0.00057 0.00026 2.86140 R6 2.08800 0.00111 -0.00004 0.00136 0.00131 2.08931 R7 2.93938 0.00018 -0.00042 -0.00090 -0.00131 2.93807 R8 2.93407 0.00029 0.00028 0.00168 0.00195 2.93602 R9 2.08787 0.00115 -0.00005 0.00144 0.00140 2.08926 R10 2.93893 0.00024 -0.00041 -0.00060 -0.00101 2.93792 R11 2.93493 0.00021 0.00022 0.00152 0.00173 2.93666 R12 2.91093 0.00437 -0.00255 0.00862 0.00609 2.91702 R13 2.08441 0.00103 -0.00004 0.00111 0.00107 2.08549 R14 2.08116 0.00095 -0.00039 0.00049 0.00010 2.08126 R15 2.08428 0.00106 -0.00005 0.00117 0.00111 2.08540 R16 2.08122 0.00096 -0.00038 0.00053 0.00015 2.08137 R17 2.94607 0.00187 0.00495 -0.00318 0.00179 2.94786 R18 2.09325 -0.00068 -0.00085 -0.00231 -0.00316 2.09009 R19 2.72862 0.00081 -0.00079 0.00264 0.00186 2.73048 R20 2.09319 -0.00068 -0.00085 -0.00246 -0.00332 2.08987 R21 2.72676 0.00111 -0.00060 0.00322 0.00263 2.72939 R22 2.71774 0.00169 -0.00039 0.00277 0.00237 2.72010 R23 2.72805 -0.00032 -0.00069 -0.00035 -0.00106 2.72699 R24 2.07715 -0.00001 -0.00019 0.00140 0.00120 2.07836 R25 2.06629 0.00143 -0.00032 0.00442 0.00410 2.07039 A1 2.20366 0.00006 -0.00019 -0.00040 -0.00060 2.20306 A2 2.00053 0.00024 -0.00009 0.00060 0.00051 2.00103 A3 2.07895 -0.00029 0.00028 -0.00016 0.00011 2.07906 A4 2.20361 0.00007 -0.00018 -0.00032 -0.00051 2.20310 A5 2.00067 0.00021 -0.00010 0.00053 0.00043 2.00110 A6 2.07887 -0.00028 0.00027 -0.00018 0.00009 2.07896 A7 1.95795 0.00019 0.00039 0.00314 0.00351 1.96146 A8 1.86665 0.00017 0.00030 0.00189 0.00219 1.86884 A9 1.91014 -0.00038 0.00000 -0.00481 -0.00482 1.90532 A10 1.95210 -0.00031 0.00027 -0.00030 -0.00003 1.95208 A11 1.92612 0.00006 -0.00146 -0.00206 -0.00351 1.92260 A12 1.84658 0.00027 0.00058 0.00206 0.00263 1.84921 A13 1.95790 0.00018 0.00040 0.00301 0.00340 1.96130 A14 1.86729 0.00019 0.00028 0.00163 0.00190 1.86919 A15 1.90888 -0.00040 0.00011 -0.00430 -0.00419 1.90469 A16 1.95204 -0.00031 0.00021 -0.00018 0.00004 1.95208 A17 1.92563 0.00011 -0.00144 -0.00166 -0.00309 1.92254 A18 1.84789 0.00022 0.00050 0.00137 0.00187 1.84975 A19 1.91911 -0.00034 0.00036 -0.00050 -0.00014 1.91897 A20 1.90782 -0.00019 -0.00011 -0.00030 -0.00041 1.90741 A21 1.92712 -0.00011 0.00013 0.00027 0.00040 1.92752 A22 1.92061 0.00045 -0.00113 0.00009 -0.00103 1.91958 A23 1.93346 0.00038 -0.00046 -0.00028 -0.00074 1.93272 A24 1.85467 -0.00019 0.00121 0.00076 0.00197 1.85664 A25 1.91959 -0.00037 0.00039 -0.00074 -0.00035 1.91924 A26 1.90793 -0.00020 -0.00014 -0.00013 -0.00027 1.90766 A27 1.92667 -0.00007 0.00013 0.00045 0.00058 1.92725 A28 1.92064 0.00047 -0.00113 0.00010 -0.00104 1.91960 A29 1.93329 0.00037 -0.00047 -0.00037 -0.00083 1.93246 A30 1.85467 -0.00019 0.00122 0.00075 0.00197 1.85664 A31 1.91448 0.00002 -0.00107 0.00075 -0.00031 1.91417 A32 1.95098 0.00001 0.00163 -0.00078 0.00083 1.95181 A33 1.96591 -0.00026 -0.00079 -0.01006 -0.01080 1.95511 A34 1.99638 0.00009 -0.00150 0.00432 0.00282 1.99920 A35 1.82279 0.00019 -0.00063 0.00465 0.00391 1.82670 A36 1.80817 -0.00007 0.00236 0.00091 0.00328 1.81145 A37 1.91263 0.00017 -0.00106 0.00171 0.00064 1.91327 A38 1.95114 0.00000 0.00148 -0.00040 0.00106 1.95220 A39 1.96411 -0.00036 -0.00056 -0.00969 -0.01020 1.95391 A40 1.99561 0.00002 -0.00131 0.00487 0.00358 1.99918 A41 1.82516 0.00017 -0.00068 0.00332 0.00253 1.82769 A42 1.81035 -0.00002 0.00215 -0.00024 0.00190 1.81225 A43 1.89153 -0.00082 0.00153 0.00153 0.00273 1.89425 A44 1.88954 -0.00043 0.00145 0.00234 0.00350 1.89304 A45 1.82786 0.00134 0.00119 0.01045 0.01139 1.83925 A46 1.92289 -0.00021 -0.00011 -0.00368 -0.00377 1.91912 A47 1.88126 -0.00050 -0.00040 -0.00169 -0.00202 1.87924 A48 1.91565 0.00001 0.00024 -0.00100 -0.00073 1.91492 A49 1.87893 -0.00045 -0.00052 -0.00053 -0.00098 1.87796 A50 2.02632 -0.00004 -0.00025 -0.00211 -0.00237 2.02394 D1 0.00040 0.00000 -0.00008 -0.00023 -0.00031 0.00009 D2 -3.13159 -0.00014 0.00238 -0.00400 -0.00162 -3.13321 D3 3.13131 0.00015 -0.00247 0.00412 0.00167 3.13298 D4 -0.00068 0.00001 0.00000 0.00036 0.00036 -0.00032 D5 3.12772 -0.00003 -0.00015 -0.00208 -0.00225 3.12547 D6 -1.00898 -0.00018 0.00063 0.00081 0.00144 -1.00754 D7 0.98370 0.00003 0.00146 0.00183 0.00328 0.98698 D8 -0.02373 0.00011 -0.00235 0.00194 -0.00042 -0.02415 D9 2.12276 -0.00004 -0.00157 0.00483 0.00327 2.12602 D10 -2.16775 0.00017 -0.00074 0.00585 0.00510 -2.16264 D11 -3.12731 0.00002 0.00008 0.00187 0.00196 -3.12534 D12 1.00908 0.00017 -0.00063 -0.00092 -0.00155 1.00753 D13 -0.98484 0.00000 -0.00141 -0.00126 -0.00265 -0.98749 D14 0.02315 -0.00011 0.00235 -0.00160 0.00076 0.02391 D15 -2.12365 0.00003 0.00164 -0.00439 -0.00275 -2.12641 D16 2.16561 -0.00013 0.00086 -0.00473 -0.00386 2.16176 D17 0.96058 -0.00017 -0.00034 -0.00228 -0.00262 0.95796 D18 -1.14958 -0.00040 0.00090 -0.00190 -0.00100 -1.15058 D19 3.09930 0.00000 -0.00059 -0.00280 -0.00338 3.09592 D20 3.11070 -0.00002 0.00051 0.00272 0.00323 3.11393 D21 1.00054 -0.00024 0.00175 0.00311 0.00485 1.00539 D22 -1.03377 0.00016 0.00026 0.00221 0.00247 -1.03130 D23 -1.07464 0.00006 -0.00075 0.00135 0.00060 -1.07404 D24 3.09839 -0.00017 0.00048 0.00174 0.00222 3.10061 D25 1.06408 0.00023 -0.00100 0.00084 -0.00016 1.06392 D26 -0.93063 0.00007 -0.00098 -0.00310 -0.00406 -0.93469 D27 3.11907 -0.00008 0.00059 -0.00880 -0.00819 3.11088 D28 1.09153 0.00017 -0.00294 -0.00290 -0.00587 1.08566 D29 -3.09346 0.00005 -0.00048 -0.00238 -0.00285 -3.09631 D30 0.95624 -0.00010 0.00109 -0.00808 -0.00698 0.94926 D31 -1.07130 0.00014 -0.00243 -0.00218 -0.00466 -1.07597 D32 1.07497 0.00022 -0.00034 -0.00212 -0.00245 1.07252 D33 -1.15851 0.00007 0.00123 -0.00782 -0.00658 -1.16509 D34 3.09713 0.00032 -0.00229 -0.00192 -0.00426 3.09286 D35 -0.95723 0.00017 0.00028 0.00065 0.00093 -0.95630 D36 1.15333 0.00039 -0.00097 0.00022 -0.00075 1.15258 D37 -3.09575 0.00000 0.00051 0.00131 0.00182 -3.09393 D38 -3.10766 0.00001 -0.00054 -0.00410 -0.00464 -3.11230 D39 -0.99710 0.00023 -0.00179 -0.00453 -0.00631 -1.00342 D40 1.03700 -0.00016 -0.00031 -0.00344 -0.00374 1.03325 D41 1.07748 -0.00009 0.00077 -0.00285 -0.00208 1.07540 D42 -3.09515 0.00014 -0.00048 -0.00327 -0.00375 -3.09890 D43 -1.06104 -0.00026 0.00100 -0.00219 -0.00118 -1.06223 D44 0.93695 -0.00008 0.00069 0.00016 0.00084 0.93779 D45 -3.11510 0.00007 -0.00074 0.00763 0.00688 -3.10822 D46 -1.08587 -0.00019 0.00257 0.00076 0.00337 -1.08250 D47 3.09853 -0.00005 0.00030 -0.00008 0.00021 3.09874 D48 -0.95353 0.00011 -0.00113 0.00738 0.00625 -0.94728 D49 1.07570 -0.00015 0.00217 0.00052 0.00274 1.07844 D50 -1.06946 -0.00023 0.00006 -0.00039 -0.00034 -1.06980 D51 1.16167 -0.00007 -0.00137 0.00708 0.00571 1.16737 D52 -3.09229 -0.00033 0.00193 0.00021 0.00219 -3.09009 D53 -0.00227 -0.00001 0.00003 0.00108 0.00112 -0.00115 D54 -2.10517 0.00016 0.00068 0.00165 0.00234 -2.10284 D55 2.13234 -0.00011 0.00016 0.00089 0.00105 2.13339 D56 2.10018 -0.00018 -0.00058 0.00045 -0.00013 2.10005 D57 -0.00273 0.00000 0.00007 0.00103 0.00109 -0.00164 D58 -2.04840 -0.00027 -0.00046 0.00027 -0.00019 -2.04859 D59 -2.13724 0.00010 -0.00006 0.00127 0.00121 -2.13604 D60 2.04304 0.00027 0.00058 0.00184 0.00243 2.04546 D61 -0.00264 0.00000 0.00006 0.00108 0.00114 -0.00149 D62 -0.00423 0.00001 0.00021 0.00197 0.00218 -0.00205 D63 -2.21034 -0.00014 0.00012 -0.00269 -0.00257 -2.21291 D64 2.10502 -0.00023 -0.00142 -0.00669 -0.00808 2.09695 D65 2.20379 0.00012 0.00033 0.00492 0.00525 2.20905 D66 -0.00231 -0.00003 0.00024 0.00026 0.00050 -0.00181 D67 -1.97014 -0.00012 -0.00130 -0.00374 -0.00501 -1.97514 D68 -2.11522 0.00020 0.00206 0.01080 0.01286 -2.10236 D69 1.96186 0.00005 0.00198 0.00614 0.00811 1.96997 D70 -0.00597 -0.00004 0.00044 0.00214 0.00260 -0.00336 D71 -1.74470 -0.00072 -0.00091 -0.02203 -0.02291 -1.76762 D72 0.33174 -0.00071 -0.00302 -0.02353 -0.02654 0.30520 D73 2.42718 -0.00056 -0.00393 -0.01631 -0.02024 2.40695 D74 1.75443 0.00061 0.00024 0.01837 0.01859 1.77302 D75 -0.32029 0.00048 0.00225 0.01935 0.02160 -0.29869 D76 -2.41684 0.00040 0.00306 0.01256 0.01564 -2.40121 D77 -0.53493 0.00057 0.00417 0.03491 0.03915 -0.49579 D78 1.52399 0.00122 0.00505 0.03772 0.04275 1.56674 D79 -2.53221 0.00067 0.00437 0.03132 0.03575 -2.49647 D80 0.53024 -0.00054 -0.00389 -0.03309 -0.03705 0.49319 D81 -1.53361 -0.00103 -0.00453 -0.03402 -0.03854 -1.57215 D82 2.52916 -0.00068 -0.00402 -0.03033 -0.03440 2.49476 Item Value Threshold Converged? Maximum Force 0.004374 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.049556 0.001800 NO RMS Displacement 0.008073 0.001200 NO Predicted change in Energy=-1.719257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.964438 3.387423 -1.687595 2 6 0 -2.989106 4.064121 -0.529333 3 1 0 -2.131212 4.380523 0.042336 4 1 0 -2.083108 3.060894 -2.216239 5 6 0 -4.328791 3.066628 -2.260816 6 1 0 -4.264662 2.523787 -3.221858 7 6 0 -4.376582 4.380828 -0.012257 8 1 0 -4.352813 4.952353 0.933852 9 6 0 -5.095445 2.248057 -1.184035 10 6 0 -5.124554 3.027369 0.148100 11 1 0 -4.594754 1.275052 -1.040911 12 1 0 -6.117713 2.023790 -1.527043 13 1 0 -4.639606 2.434520 0.942560 14 1 0 -6.161713 3.198049 0.477168 15 6 0 -5.128401 4.386145 -2.443568 16 6 0 -5.155763 5.174349 -1.097686 17 1 0 -6.123839 4.205304 -2.890444 18 1 0 -6.167095 5.459356 -0.752694 19 8 0 -4.488518 5.282175 -3.379214 20 8 0 -4.524963 6.438083 -1.399620 21 6 0 -3.793188 6.299810 -2.635669 22 1 0 -2.764726 5.972979 -2.423421 23 1 0 -3.893151 7.241341 -3.186912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341678 0.000000 3 H 2.161752 1.078377 0.000000 4 H 1.078345 2.161701 2.616275 0.000000 5 C 1.514250 2.405781 3.443861 2.246133 0.000000 6 H 2.188701 3.354006 4.319032 2.461489 1.105617 7 C 2.405777 1.514186 2.246034 3.443804 2.604885 8 H 3.353890 2.188507 2.461159 4.318826 3.709776 9 C 2.468384 2.857164 3.852022 3.286385 1.554759 10 C 2.857537 2.468584 3.286686 3.852482 2.537254 11 H 2.745586 3.258639 4.109308 3.298332 2.183724 12 H 3.439246 3.866077 4.889716 4.222394 2.196856 13 H 3.260663 2.747038 3.299904 4.111695 3.279906 14 H 3.865829 3.439267 4.222826 4.889609 3.297489 15 C 2.500335 2.888698 3.893955 3.328930 1.553673 16 C 2.888426 2.500006 3.328320 3.893464 2.545435 17 H 3.478159 3.926999 4.957112 4.253438 2.217027 18 H 3.927335 3.477956 4.252564 4.957170 3.373268 19 O 2.962175 3.442922 4.251690 3.474565 2.486961 20 O 3.438706 2.958369 3.470278 4.246755 3.485233 21 C 3.172959 3.175138 3.690194 3.686580 3.298613 22 H 2.695631 2.698454 3.002868 2.997961 3.304484 23 H 4.238295 4.239664 4.660124 4.657746 4.298333 6 7 8 9 10 6 H 0.000000 7 C 3.709806 0.000000 8 H 4.814107 1.105590 0.000000 9 C 2.217871 2.537428 3.514280 0.000000 10 C 3.514203 1.554679 2.217781 1.543618 0.000000 11 H 2.534724 3.278959 4.181001 1.103592 2.182900 12 H 2.560506 3.298748 4.212761 1.101354 2.190808 13 H 4.182215 2.183797 2.534129 2.182879 1.103544 14 H 4.211440 2.196633 2.560910 2.190663 1.101416 15 C 2.195485 2.544903 3.511281 2.481719 2.926265 16 C 3.511644 1.554012 2.195713 2.928187 2.482434 17 H 2.528611 3.371598 4.280170 2.792891 3.408644 18 H 4.281773 2.217522 2.528460 3.412760 2.795154 19 O 2.771927 3.487313 4.327786 3.793817 4.234458 20 O 4.325508 2.485777 2.771664 4.234176 3.793141 21 C 3.850227 3.302291 3.856202 4.496645 4.497863 22 H 3.845027 3.308585 3.851621 4.565454 4.567070 23 H 4.732289 4.300544 4.736186 5.512705 5.513277 11 12 13 14 15 11 H 0.000000 12 H 1.765314 0.000000 13 H 2.297942 2.907307 0.000000 14 H 2.908237 2.323291 1.765326 0.000000 15 C 3.454146 2.720198 3.938733 3.318132 0.000000 16 C 3.939857 3.322005 3.454806 2.719901 1.559940 17 H 3.787512 2.572529 4.475549 3.515225 1.106028 18 H 4.479255 3.522097 3.789029 2.574121 2.256041 19 O 4.640688 4.086794 5.177808 4.691998 1.444906 20 O 5.175947 4.694579 4.639770 4.086453 2.380003 21 C 5.332349 4.991674 5.334848 4.992052 2.341327 22 H 5.227892 5.257576 5.231223 5.258628 2.847000 23 H 6.379198 5.909880 6.380851 5.909320 3.198523 16 17 18 19 20 16 C 0.000000 17 H 2.256147 0.000000 18 H 1.105912 2.478808 0.000000 19 O 2.379540 2.018123 3.122117 0.000000 20 O 1.444332 3.124782 2.018171 2.292650 0.000000 21 C 2.342789 3.143850 3.144421 1.439417 1.443063 22 H 2.848235 3.824450 3.825081 2.088590 2.088762 23 H 3.198673 3.779071 3.777791 2.056641 2.058841 21 22 23 21 C 0.000000 22 H 1.099819 0.000000 23 H 1.095602 1.861452 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 0.596626 0.668301 1.469976 2 6 0 0.598130 -0.673374 1.467653 3 1 0 0.528754 -1.312280 2.333612 4 1 0 0.525898 1.303990 2.338150 5 6 0 0.718617 1.302381 0.100300 6 1 0 0.697073 2.406915 0.144252 7 6 0 0.721087 -1.302498 0.095850 8 1 0 0.701874 -2.407183 0.136223 9 6 0 2.037330 0.774138 -0.531546 10 6 0 2.038245 -0.769476 -0.535030 11 1 0 2.896470 1.150495 0.049959 12 1 0 2.158267 1.166477 -1.553517 13 1 0 2.898739 -1.147436 0.043336 14 1 0 2.158137 -1.156807 -1.559099 15 6 0 -0.428982 0.780211 -0.807584 16 6 0 -0.428989 -0.779728 -0.809131 17 1 0 -0.400088 1.240678 -1.812787 18 1 0 -0.401921 -1.238128 -1.815201 19 8 0 -1.731092 1.145446 -0.298792 20 8 0 -1.728530 -1.147202 -0.297026 21 6 0 -2.301157 0.001284 0.362905 22 1 0 -2.014530 0.000288 1.424717 23 1 0 -3.377147 -0.000395 0.156538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0257990 1.1714446 1.0660950 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.2512272012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000462 0.001834 0.000112 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.113871736496 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9970 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 0.000058927 -0.000263767 0.000278274 2 6 0.000095628 -0.000390171 0.000090622 3 1 -0.000162614 0.000236494 -0.000022184 4 1 -0.000160414 0.000121603 -0.000208898 5 6 -0.000173059 0.000701454 0.000320750 6 1 0.000309878 -0.000665174 -0.000443987 7 6 -0.000206316 0.000111016 -0.000801721 8 1 0.000264177 0.000073193 0.000815514 9 6 0.000376023 -0.000362249 -0.001227629 10 6 0.000253301 0.000902391 0.000924273 11 1 0.000125852 -0.000724515 -0.000492112 12 1 -0.000563556 -0.000342747 -0.000541647 13 1 0.000111880 0.000075561 0.000883341 14 1 -0.000572676 0.000289310 0.000554686 15 6 -0.000156029 0.000259294 0.000100880 16 6 0.000017180 -0.000156137 -0.000151152 17 1 -0.000023516 0.000410986 0.000209792 18 1 -0.000049231 -0.000018406 -0.000435436 19 8 0.000716680 -0.000943705 -0.000784539 20 8 0.001388901 0.000207848 -0.000207745 21 6 -0.000762726 -0.000474712 0.001771570 22 1 -0.000091976 0.000528730 -0.000379153 23 1 -0.000796316 0.000423701 -0.000253499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771570 RMS 0.000533957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002304561 RMS 0.000326390 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 10 11 12 13 DE= -2.50D-04 DEPred=-1.72D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D+00 3.4357D-01 Trust test= 1.45D+00 RLast= 1.15D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00380 0.00712 0.00901 0.01051 0.01354 Eigenvalues --- 0.01649 0.01952 0.02763 0.03265 0.03639 Eigenvalues --- 0.04067 0.04455 0.04469 0.04761 0.04900 Eigenvalues --- 0.04936 0.05009 0.05922 0.06384 0.06988 Eigenvalues --- 0.07651 0.07751 0.07864 0.08499 0.08663 Eigenvalues --- 0.09000 0.09306 0.10306 0.10550 0.11867 Eigenvalues --- 0.12284 0.12523 0.12709 0.15909 0.15998 Eigenvalues --- 0.16785 0.18378 0.19890 0.24927 0.25335 Eigenvalues --- 0.26284 0.26601 0.27165 0.28894 0.29466 Eigenvalues --- 0.32037 0.36132 0.36870 0.37194 0.37226 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37243 Eigenvalues --- 0.37413 0.37763 0.37880 0.39701 0.44379 Eigenvalues --- 0.51085 0.57227 1.28608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-4.63060052D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87673 -0.86627 -0.01046 Iteration 1 RMS(Cart)= 0.01196321 RMS(Int)= 0.00019963 Iteration 2 RMS(Cart)= 0.00021347 RMS(Int)= 0.00009877 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53540 0.00023 0.00103 -0.00145 -0.00043 2.53497 R2 2.03778 -0.00007 0.00003 -0.00029 -0.00026 2.03752 R3 2.86152 0.00000 0.00043 -0.00166 -0.00123 2.86028 R4 2.03784 -0.00007 0.00000 -0.00030 -0.00030 2.03754 R5 2.86140 0.00004 0.00020 -0.00129 -0.00109 2.86031 R6 2.08931 0.00073 0.00115 0.00143 0.00257 2.09189 R7 2.93807 0.00001 -0.00118 -0.00060 -0.00176 2.93631 R8 2.93602 0.00017 0.00173 -0.00042 0.00129 2.93730 R9 2.08926 0.00074 0.00122 0.00141 0.00263 2.09189 R10 2.93792 0.00002 -0.00091 -0.00070 -0.00159 2.93633 R11 2.93666 0.00008 0.00153 -0.00083 0.00069 2.93735 R12 2.91702 0.00230 0.00515 -0.00208 0.00313 2.92014 R13 2.08549 0.00063 0.00094 0.00070 0.00164 2.08713 R14 2.08126 0.00076 0.00006 0.00127 0.00133 2.08259 R15 2.08540 0.00064 0.00097 0.00071 0.00168 2.08708 R16 2.08137 0.00075 0.00010 0.00121 0.00131 2.08269 R17 2.94786 0.00017 0.00193 -0.00080 0.00112 2.94898 R18 2.09009 -0.00013 -0.00284 0.00026 -0.00258 2.08751 R19 2.73048 -0.00001 0.00157 -0.00145 0.00011 2.73059 R20 2.08987 -0.00010 -0.00297 0.00041 -0.00256 2.08731 R21 2.72939 0.00022 0.00226 -0.00106 0.00122 2.73061 R22 2.72010 0.00029 0.00205 -0.00130 0.00072 2.72082 R23 2.72699 -0.00115 -0.00098 -0.00270 -0.00371 2.72329 R24 2.07836 -0.00032 0.00104 -0.00141 -0.00037 2.07799 R25 2.07039 0.00056 0.00357 0.00039 0.00396 2.07435 A1 2.20306 0.00014 -0.00054 0.00126 0.00070 2.20376 A2 2.00103 0.00010 0.00044 -0.00020 0.00024 2.00127 A3 2.07906 -0.00024 0.00012 -0.00101 -0.00091 2.07815 A4 2.20310 0.00014 -0.00046 0.00111 0.00063 2.20373 A5 2.00110 0.00009 0.00037 -0.00014 0.00024 2.00134 A6 2.07896 -0.00023 0.00010 -0.00092 -0.00084 2.07811 A7 1.96146 -0.00001 0.00311 -0.00337 -0.00029 1.96117 A8 1.86884 0.00013 0.00194 0.00037 0.00231 1.87116 A9 1.90532 -0.00012 -0.00423 0.00081 -0.00342 1.90190 A10 1.95208 -0.00028 0.00000 -0.00133 -0.00132 1.95076 A11 1.92260 0.00018 -0.00319 0.00405 0.00088 1.92349 A12 1.84921 0.00010 0.00235 -0.00042 0.00190 1.85111 A13 1.96130 0.00001 0.00301 -0.00307 -0.00008 1.96121 A14 1.86919 0.00014 0.00169 0.00031 0.00199 1.87118 A15 1.90469 -0.00014 -0.00367 0.00092 -0.00274 1.90196 A16 1.95208 -0.00029 0.00005 -0.00143 -0.00137 1.95071 A17 1.92254 0.00018 -0.00282 0.00379 0.00098 1.92352 A18 1.84975 0.00010 0.00167 -0.00041 0.00124 1.85099 A19 1.91897 -0.00028 -0.00010 -0.00015 -0.00025 1.91871 A20 1.90741 -0.00014 -0.00036 -0.00110 -0.00146 1.90595 A21 1.92752 -0.00009 0.00036 -0.00175 -0.00139 1.92614 A22 1.91958 0.00039 -0.00099 0.00368 0.00269 1.92227 A23 1.93272 0.00033 -0.00068 0.00125 0.00058 1.93330 A24 1.85664 -0.00020 0.00182 -0.00198 -0.00017 1.85648 A25 1.91924 -0.00029 -0.00028 -0.00023 -0.00052 1.91872 A26 1.90766 -0.00015 -0.00025 -0.00139 -0.00163 1.90602 A27 1.92725 -0.00008 0.00052 -0.00165 -0.00113 1.92612 A28 1.91960 0.00040 -0.00099 0.00363 0.00263 1.92224 A29 1.93246 0.00033 -0.00076 0.00154 0.00079 1.93325 A30 1.85664 -0.00021 0.00182 -0.00195 -0.00014 1.85650 A31 1.91417 0.00005 -0.00035 -0.00043 -0.00076 1.91342 A32 1.95181 0.00006 0.00085 0.00281 0.00364 1.95545 A33 1.95511 0.00015 -0.00953 0.00304 -0.00637 1.94874 A34 1.99920 -0.00005 0.00236 -0.00529 -0.00292 1.99629 A35 1.82670 -0.00003 0.00338 0.00054 0.00371 1.83041 A36 1.81145 -0.00018 0.00305 -0.00063 0.00247 1.81391 A37 1.91327 0.00012 0.00049 -0.00042 0.00006 1.91333 A38 1.95220 0.00004 0.00104 0.00242 0.00343 1.95563 A39 1.95391 0.00009 -0.00898 0.00330 -0.00553 1.94838 A40 1.99918 -0.00011 0.00304 -0.00549 -0.00243 1.99675 A41 1.82769 0.00000 0.00217 0.00061 0.00259 1.83028 A42 1.81225 -0.00014 0.00183 -0.00030 0.00154 1.81379 A43 1.89425 -0.00026 0.00250 0.00141 0.00320 1.89746 A44 1.89304 -0.00002 0.00317 0.00143 0.00398 1.89702 A45 1.83925 0.00050 0.01007 0.00290 0.01245 1.85170 A46 1.91912 0.00004 -0.00332 0.00023 -0.00306 1.91606 A47 1.87924 -0.00036 -0.00180 -0.00244 -0.00408 1.87517 A48 1.91492 0.00013 -0.00062 0.00069 0.00012 1.91504 A49 1.87796 -0.00037 -0.00089 -0.00242 -0.00314 1.87481 A50 2.02394 0.00010 -0.00210 0.00117 -0.00096 2.02299 D1 0.00009 0.00000 -0.00028 0.00014 -0.00014 -0.00006 D2 -3.13321 -0.00015 -0.00125 -0.00698 -0.00825 -3.14146 D3 3.13298 0.00016 0.00128 0.00695 0.00825 3.14123 D4 -0.00032 0.00000 0.00031 -0.00017 0.00015 -0.00017 D5 3.12547 0.00006 -0.00198 0.00357 0.00156 3.12704 D6 -1.00754 -0.00021 0.00131 0.00001 0.00133 -1.00621 D7 0.98698 -0.00008 0.00298 0.00011 0.00305 0.99003 D8 -0.02415 0.00020 -0.00054 0.00987 0.00931 -0.01484 D9 2.12602 -0.00006 0.00275 0.00631 0.00908 2.13510 D10 -2.16264 0.00007 0.00442 0.00641 0.01080 -2.15184 D11 -3.12534 -0.00006 0.00173 -0.00332 -0.00156 -3.12691 D12 1.00753 0.00021 -0.00140 0.00023 -0.00118 1.00635 D13 -0.98749 0.00008 -0.00243 0.00009 -0.00231 -0.98980 D14 0.02391 -0.00021 0.00084 -0.00990 -0.00905 0.01486 D15 -2.12641 0.00006 -0.00229 -0.00635 -0.00866 -2.13507 D16 2.16176 -0.00007 -0.00332 -0.00649 -0.00979 2.15197 D17 0.95796 -0.00002 -0.00232 0.00023 -0.00211 0.95585 D18 -1.15058 -0.00024 -0.00082 -0.00352 -0.00434 -1.15492 D19 3.09592 0.00014 -0.00301 0.00054 -0.00247 3.09345 D20 3.11393 -0.00011 0.00287 -0.00458 -0.00172 3.11220 D21 1.00539 -0.00033 0.00438 -0.00833 -0.00396 1.00143 D22 -1.03130 0.00005 0.00219 -0.00427 -0.00209 -1.03339 D23 -1.07404 0.00001 0.00047 -0.00067 -0.00020 -1.07423 D24 3.10061 -0.00021 0.00198 -0.00442 -0.00243 3.09818 D25 1.06392 0.00017 -0.00021 -0.00035 -0.00056 1.06336 D26 -0.93469 0.00010 -0.00363 -0.00007 -0.00366 -0.93835 D27 3.11088 0.00008 -0.00714 0.00511 -0.00200 3.10888 D28 1.08566 0.00017 -0.00536 0.00213 -0.00333 1.08232 D29 -3.09631 0.00007 -0.00253 0.00093 -0.00158 -3.09789 D30 0.94926 0.00005 -0.00604 0.00611 0.00008 0.94935 D31 -1.07597 0.00015 -0.00427 0.00313 -0.00125 -1.07721 D32 1.07252 0.00025 -0.00218 0.00053 -0.00163 1.07089 D33 -1.16509 0.00023 -0.00568 0.00571 0.00003 -1.16506 D34 3.09286 0.00033 -0.00391 0.00272 -0.00130 3.09156 D35 -0.95630 0.00003 0.00083 0.00001 0.00085 -0.95545 D36 1.15258 0.00024 -0.00073 0.00347 0.00275 1.15533 D37 -3.09393 -0.00014 0.00163 -0.00068 0.00096 -3.09297 D38 -3.11230 0.00011 -0.00411 0.00455 0.00046 -3.11185 D39 -1.00342 0.00032 -0.00566 0.00801 0.00235 -1.00106 D40 1.03325 -0.00006 -0.00331 0.00386 0.00056 1.03382 D41 1.07540 -0.00001 -0.00177 0.00101 -0.00075 1.07466 D42 -3.09890 0.00021 -0.00332 0.00447 0.00115 -3.09775 D43 -1.06223 -0.00018 -0.00096 0.00032 -0.00064 -1.06286 D44 0.93779 -0.00008 0.00079 -0.00025 0.00050 0.93830 D45 -3.10822 -0.00010 0.00598 -0.00599 -0.00002 -3.10824 D46 -1.08250 -0.00020 0.00314 -0.00269 0.00055 -1.08195 D47 3.09874 -0.00004 0.00021 -0.00097 -0.00079 3.09794 D48 -0.94728 -0.00006 0.00540 -0.00671 -0.00132 -0.94860 D49 1.07844 -0.00016 0.00256 -0.00341 -0.00075 1.07770 D50 -1.06980 -0.00023 -0.00029 -0.00083 -0.00114 -1.07094 D51 1.16737 -0.00025 0.00490 -0.00658 -0.00167 1.16571 D52 -3.09009 -0.00035 0.00206 -0.00327 -0.00110 -3.09119 D53 -0.00115 -0.00001 0.00098 -0.00010 0.00088 -0.00027 D54 -2.10284 0.00011 0.00210 -0.00054 0.00156 -2.10128 D55 2.13339 -0.00008 0.00094 -0.00130 -0.00036 2.13303 D56 2.10005 -0.00011 -0.00016 0.00078 0.00061 2.10066 D57 -0.00164 0.00001 0.00096 0.00033 0.00129 -0.00034 D58 -2.04859 -0.00019 -0.00020 -0.00043 -0.00063 -2.04922 D59 -2.13604 0.00008 0.00105 0.00136 0.00242 -2.13362 D60 2.04546 0.00019 0.00217 0.00092 0.00309 2.04856 D61 -0.00149 0.00000 0.00101 0.00016 0.00117 -0.00032 D62 -0.00205 -0.00002 0.00193 0.00011 0.00204 -0.00001 D63 -2.21291 -0.00008 -0.00224 0.00150 -0.00074 -2.21365 D64 2.09695 0.00015 -0.00719 0.00413 -0.00299 2.09396 D65 2.20905 0.00007 0.00463 -0.00061 0.00403 2.21308 D66 -0.00181 0.00000 0.00046 0.00078 0.00125 -0.00056 D67 -1.97514 0.00023 -0.00448 0.00342 -0.00100 -1.97614 D68 -2.10236 -0.00020 0.01143 -0.00356 0.00784 -2.09452 D69 1.96997 -0.00026 0.00726 -0.00217 0.00506 1.97502 D70 -0.00336 -0.00003 0.00231 0.00046 0.00281 -0.00055 D71 -1.76762 -0.00043 -0.02016 -0.00899 -0.02906 -1.79668 D72 0.30520 -0.00032 -0.02349 -0.00759 -0.03105 0.27415 D73 2.40695 -0.00047 -0.01803 -0.01358 -0.03158 2.37536 D74 1.77302 0.00037 0.01631 0.00823 0.02451 1.79753 D75 -0.29869 0.00018 0.01910 0.00665 0.02576 -0.27293 D76 -2.40121 0.00037 0.01393 0.01269 0.02665 -2.37456 D77 -0.49579 0.00025 0.03462 0.01153 0.04629 -0.44950 D78 1.56674 0.00070 0.03785 0.01408 0.05186 1.61860 D79 -2.49647 0.00060 0.03166 0.01401 0.04580 -2.45067 D80 0.49319 -0.00025 -0.03277 -0.01123 -0.04414 0.44905 D81 -1.57215 -0.00063 -0.03412 -0.01346 -0.04757 -1.61972 D82 2.49476 -0.00059 -0.03045 -0.01373 -0.04430 2.45047 Item Value Threshold Converged? Maximum Force 0.002305 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.080106 0.001800 NO RMS Displacement 0.011957 0.001200 NO Predicted change in Energy=-1.241714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.964881 3.379990 -1.683830 2 6 0 -2.989249 4.057102 -0.526067 3 1 0 -2.131666 4.379077 0.042651 4 1 0 -2.084149 3.058144 -2.216050 5 6 0 -4.328614 3.060663 -2.257622 6 1 0 -4.264046 2.515283 -3.218763 7 6 0 -4.375904 4.375677 -0.009618 8 1 0 -4.351491 4.946926 0.938269 9 6 0 -5.100061 2.245397 -1.183103 10 6 0 -5.128317 3.025616 0.150436 11 1 0 -4.603387 1.269061 -1.041969 12 1 0 -6.123082 2.026240 -1.529413 13 1 0 -4.645869 2.433097 0.947893 14 1 0 -6.165704 3.201370 0.478442 15 6 0 -5.121143 4.384765 -2.443820 16 6 0 -5.149485 5.172622 -1.097066 17 1 0 -6.115817 4.212899 -2.892562 18 1 0 -6.160375 5.461846 -0.758695 19 8 0 -4.466358 5.271178 -3.378407 20 8 0 -4.507457 6.433226 -1.391414 21 6 0 -3.796717 6.309327 -2.638919 22 1 0 -2.755019 6.015369 -2.444940 23 1 0 -3.935353 7.248063 -3.190731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341451 0.000000 3 H 2.161749 1.078219 0.000000 4 H 1.078208 2.161751 2.617032 0.000000 5 C 1.513597 2.405218 3.443262 2.244851 0.000000 6 H 2.188965 3.354538 4.319444 2.460098 1.106978 7 C 2.405279 1.513612 2.244849 3.443309 2.604808 8 H 3.354606 2.189011 2.460123 4.319498 3.711095 9 C 2.469215 2.858234 3.855702 3.289873 1.553828 10 C 2.858421 2.469258 3.289893 3.855940 2.537617 11 H 2.748219 3.262632 4.118010 3.305426 2.182465 12 H 3.439581 3.866784 4.892712 4.224840 2.195549 13 H 3.263173 2.748516 3.305680 4.118693 3.281741 14 H 3.866858 3.439649 4.224970 4.892841 3.298597 15 C 2.497323 2.886193 3.888385 3.321917 1.554354 16 C 2.886229 2.497407 3.322033 3.888371 2.545798 17 H 3.476085 3.924283 4.951418 4.247996 2.219209 18 H 3.924434 3.476127 4.247946 4.951493 3.371618 19 O 2.950020 3.433901 4.236776 3.453044 2.482239 20 O 3.433264 2.949533 3.452601 4.235992 3.486615 21 C 3.191420 3.191968 3.699875 3.698905 3.313927 22 H 2.751100 2.751680 3.042060 3.040993 3.352846 23 H 4.263163 4.263541 4.683922 4.683202 4.308093 6 7 8 9 10 6 H 0.000000 7 C 3.711091 0.000000 8 H 4.816788 1.106982 0.000000 9 C 2.217132 2.537630 3.515513 0.000000 10 C 3.515524 1.553836 2.217109 1.545272 0.000000 11 H 2.531137 3.281548 4.184672 1.104461 2.186976 12 H 2.559118 3.298827 4.214070 1.102058 2.193217 13 H 4.184922 2.182504 2.531025 2.186931 1.104433 14 H 4.213827 2.195583 2.559253 2.193219 1.102111 15 C 2.197753 2.545742 3.513817 2.483294 2.928737 16 C 3.513837 1.554379 2.197799 2.928906 2.483213 17 H 2.533252 3.371225 4.280993 2.797334 3.412423 18 H 4.281382 2.219283 2.533158 3.413200 2.797656 19 O 2.767920 3.486954 4.330361 3.791609 4.234794 20 O 4.329981 2.481971 2.767822 4.234677 3.791382 21 C 3.866444 3.314768 3.867839 4.509283 4.509592 22 H 3.889289 3.353603 3.890552 4.615642 4.615966 23 H 4.744264 4.308616 4.745213 5.514870 5.515037 11 12 13 14 15 11 H 0.000000 12 H 1.766464 0.000000 13 H 2.305718 2.912857 0.000000 14 H 2.913125 2.326849 1.766501 0.000000 15 C 3.455556 2.720783 3.941904 3.321317 0.000000 16 C 3.941959 3.321827 3.455501 2.720434 1.560534 17 H 3.791875 2.576763 4.480797 3.519850 1.104664 18 H 4.481506 3.521190 3.792030 2.576876 2.253830 19 O 4.636234 4.085724 5.177240 4.695441 1.444966 20 O 5.176863 4.695830 4.636006 4.085467 2.383351 21 C 5.348387 4.998781 5.348966 4.998943 2.344377 22 H 5.283203 5.300490 5.283872 5.300710 2.873571 23 H 6.388420 5.900303 6.388814 5.900256 3.187860 16 17 18 19 20 16 C 0.000000 17 H 2.253590 0.000000 18 H 1.104556 2.472901 0.000000 19 O 2.383462 2.019087 3.125530 0.000000 20 O 1.444979 3.125718 2.018924 2.302213 0.000000 21 C 2.345078 3.136489 3.136933 1.439797 1.441100 22 H 2.874100 3.839821 3.840086 2.086591 2.086998 23 H 3.188261 3.749073 3.749146 2.055544 2.056406 21 22 23 21 C 0.000000 22 H 1.099624 0.000000 23 H 1.097699 1.862506 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 0.596156 0.670745 1.468035 2 6 0 0.596577 -0.670706 1.468010 3 1 0 0.517107 -1.308532 2.333701 4 1 0 0.516238 1.308500 2.333721 5 6 0 0.722508 1.302442 0.098375 6 1 0 0.703244 2.408425 0.141171 7 6 0 0.723085 -1.302365 0.098330 8 1 0 0.704388 -2.408363 0.141099 9 6 0 2.040204 0.772986 -0.532289 10 6 0 2.040446 -0.772286 -0.532529 11 1 0 2.899295 1.153275 0.048379 12 1 0 2.159601 1.163969 -1.555719 13 1 0 2.899845 -1.152443 0.047719 14 1 0 2.159642 -1.162880 -1.556188 15 6 0 -0.427830 0.780047 -0.807075 16 6 0 -0.427525 -0.780487 -0.807118 17 1 0 -0.403279 1.236050 -1.812929 18 1 0 -0.403368 -1.236850 -1.812699 19 8 0 -1.724670 1.150710 -0.288672 20 8 0 -1.723990 -1.151503 -0.287994 21 6 0 -2.314940 0.000431 0.344932 22 1 0 -2.071535 0.000372 1.417279 23 1 0 -3.383985 -0.000005 0.095764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0266623 1.1707860 1.0634554 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.1293965858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000653 0.000899 0.000181 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.114023890717 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9970 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 0.000417815 -0.000013877 0.000004667 2 6 0.000413374 0.000018324 0.000028962 3 1 -0.000028964 0.000035959 0.000083746 4 1 -0.000022957 -0.000060375 -0.000072378 5 6 -0.000541363 0.000628257 -0.000446931 6 1 0.000221113 -0.000221300 0.000024070 7 6 -0.000572344 0.000646681 -0.000340069 8 1 0.000222342 -0.000123216 0.000180073 9 6 0.000105583 -0.000358552 -0.000392693 10 6 0.000069603 0.000162812 0.000508185 11 1 -0.000148228 -0.000230311 -0.000202616 12 1 -0.000275771 -0.000282902 -0.000201903 13 1 -0.000154624 0.000059098 0.000305197 14 1 -0.000262810 0.000029719 0.000333240 15 6 0.000880160 0.000389940 0.000786004 16 6 0.001103351 -0.000350314 -0.000752924 17 1 -0.000446572 0.000067270 -0.000128103 18 1 -0.000500000 0.000101664 -0.000010345 19 8 -0.000161825 -0.000254359 0.000380858 20 8 0.000129088 -0.000518576 -0.000492634 21 6 0.000081733 0.000131164 0.000479015 22 1 -0.000167497 0.000182241 -0.000105435 23 1 -0.000361205 -0.000039348 0.000032015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103351 RMS 0.000354334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000943951 RMS 0.000190789 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 11 12 13 14 DE= -1.52D-04 DEPred=-1.24D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 5.0454D+00 4.1747D-01 Trust test= 1.23D+00 RLast= 1.39D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00380 0.00707 0.00804 0.00948 0.01355 Eigenvalues --- 0.01650 0.01940 0.02757 0.03260 0.03640 Eigenvalues --- 0.04071 0.04454 0.04468 0.04749 0.04881 Eigenvalues --- 0.04901 0.05009 0.05874 0.06380 0.06985 Eigenvalues --- 0.07655 0.07726 0.07860 0.08536 0.08600 Eigenvalues --- 0.09030 0.09254 0.10304 0.10386 0.11845 Eigenvalues --- 0.12273 0.12589 0.12775 0.15874 0.16000 Eigenvalues --- 0.16756 0.18400 0.19752 0.24666 0.24925 Eigenvalues --- 0.26283 0.26603 0.27173 0.28627 0.30704 Eigenvalues --- 0.32366 0.35861 0.36776 0.37195 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37239 Eigenvalues --- 0.37597 0.37997 0.38462 0.39711 0.44123 Eigenvalues --- 0.50556 0.57562 1.28843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.24605897D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44189 -0.51639 0.01071 0.06378 Iteration 1 RMS(Cart)= 0.00672259 RMS(Int)= 0.00004790 Iteration 2 RMS(Cart)= 0.00005507 RMS(Int)= 0.00001658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53497 0.00023 -0.00028 0.00059 0.00031 2.53529 R2 2.03752 0.00003 -0.00016 0.00020 0.00004 2.03756 R3 2.86028 0.00041 -0.00046 0.00190 0.00144 2.86172 R4 2.03754 0.00003 -0.00017 0.00019 0.00002 2.03756 R5 2.86031 0.00039 -0.00036 0.00166 0.00130 2.86161 R6 2.09189 0.00010 0.00106 -0.00021 0.00085 2.09274 R7 2.93631 0.00039 -0.00049 0.00168 0.00119 2.93750 R8 2.93730 -0.00021 0.00030 -0.00143 -0.00114 2.93616 R9 2.09189 0.00010 0.00108 -0.00023 0.00085 2.09275 R10 2.93633 0.00039 -0.00044 0.00173 0.00129 2.93761 R11 2.93735 -0.00021 0.00008 -0.00135 -0.00128 2.93608 R12 2.92014 0.00094 0.00207 0.00068 0.00276 2.92290 R13 2.08713 0.00011 0.00066 -0.00026 0.00041 2.08754 R14 2.08259 0.00038 0.00075 0.00042 0.00118 2.08377 R15 2.08708 0.00012 0.00068 -0.00023 0.00045 2.08753 R16 2.08269 0.00035 0.00074 0.00036 0.00109 2.08378 R17 2.94898 -0.00058 -0.00185 -0.00066 -0.00253 2.94645 R18 2.08751 0.00044 -0.00052 0.00150 0.00097 2.08849 R19 2.73059 -0.00036 0.00026 -0.00092 -0.00066 2.72993 R20 2.08731 0.00048 -0.00050 0.00158 0.00107 2.08838 R21 2.73061 -0.00034 0.00061 -0.00106 -0.00045 2.73017 R22 2.72082 -0.00017 0.00031 -0.00029 0.00003 2.72085 R23 2.72329 -0.00076 -0.00125 -0.00074 -0.00199 2.72130 R24 2.07799 -0.00023 -0.00017 -0.00031 -0.00047 2.07752 R25 2.07435 0.00000 0.00159 -0.00010 0.00149 2.07584 A1 2.20376 0.00012 0.00044 0.00040 0.00083 2.20458 A2 2.00127 -0.00006 0.00011 -0.00027 -0.00016 2.00112 A3 2.07815 -0.00006 -0.00054 -0.00013 -0.00067 2.07748 A4 2.20373 0.00012 0.00040 0.00048 0.00087 2.20460 A5 2.00134 -0.00007 0.00012 -0.00036 -0.00023 2.00110 A6 2.07811 -0.00006 -0.00050 -0.00013 -0.00064 2.07747 A7 1.96117 -0.00010 -0.00056 -0.00097 -0.00153 1.95964 A8 1.87116 0.00022 0.00073 0.00094 0.00167 1.87282 A9 1.90190 -0.00006 -0.00115 -0.00003 -0.00117 1.90072 A10 1.95076 -0.00017 -0.00070 -0.00023 -0.00092 1.94984 A11 1.92349 0.00021 0.00131 0.00108 0.00239 1.92588 A12 1.85111 -0.00010 0.00038 -0.00080 -0.00043 1.85068 A13 1.96121 -0.00010 -0.00047 -0.00113 -0.00160 1.95961 A14 1.87118 0.00022 0.00062 0.00097 0.00158 1.87277 A15 1.90196 -0.00006 -0.00094 -0.00018 -0.00112 1.90084 A16 1.95071 -0.00017 -0.00070 -0.00017 -0.00086 1.94985 A17 1.92352 0.00020 0.00131 0.00112 0.00242 1.92594 A18 1.85099 -0.00009 0.00018 -0.00058 -0.00041 1.85059 A19 1.91871 -0.00018 -0.00026 -0.00029 -0.00056 1.91815 A20 1.90595 0.00002 -0.00057 0.00085 0.00029 1.90624 A21 1.92614 0.00002 -0.00070 0.00070 0.00000 1.92614 A22 1.92227 0.00018 0.00177 0.00012 0.00189 1.92416 A23 1.93330 0.00013 0.00052 0.00013 0.00065 1.93395 A24 1.85648 -0.00017 -0.00076 -0.00153 -0.00229 1.85419 A25 1.91872 -0.00018 -0.00038 -0.00021 -0.00059 1.91813 A26 1.90602 0.00001 -0.00064 0.00088 0.00025 1.90627 A27 1.92612 0.00002 -0.00060 0.00063 0.00003 1.92615 A28 1.92224 0.00019 0.00175 0.00018 0.00192 1.92416 A29 1.93325 0.00013 0.00062 0.00006 0.00068 1.93393 A30 1.85650 -0.00017 -0.00076 -0.00156 -0.00232 1.85418 A31 1.91342 0.00017 0.00016 0.00040 0.00057 1.91399 A32 1.95545 -0.00008 0.00082 -0.00037 0.00044 1.95589 A33 1.94874 0.00016 -0.00166 0.00098 -0.00065 1.94808 A34 1.99629 -0.00004 -0.00083 -0.00080 -0.00162 1.99466 A35 1.83041 -0.00012 0.00163 -0.00021 0.00140 1.83181 A36 1.81391 -0.00010 -0.00021 0.00006 -0.00014 1.81377 A37 1.91333 0.00017 0.00045 0.00034 0.00080 1.91413 A38 1.95563 -0.00008 0.00078 -0.00049 0.00028 1.95592 A39 1.94838 0.00013 -0.00143 0.00111 -0.00029 1.94809 A40 1.99675 -0.00008 -0.00075 -0.00114 -0.00189 1.99487 A41 1.83028 -0.00006 0.00126 0.00011 0.00134 1.83162 A42 1.81379 -0.00009 -0.00042 0.00017 -0.00025 1.81354 A43 1.89746 0.00020 0.00053 0.00129 0.00170 1.89916 A44 1.89702 0.00030 0.00085 0.00125 0.00200 1.89902 A45 1.85170 -0.00030 0.00412 -0.00038 0.00367 1.85536 A46 1.91606 0.00015 -0.00102 0.00024 -0.00077 1.91529 A47 1.87517 -0.00006 -0.00147 -0.00043 -0.00187 1.87329 A48 1.91504 0.00015 0.00000 0.00024 0.00025 1.91530 A49 1.87481 -0.00009 -0.00108 -0.00052 -0.00158 1.87324 A50 2.02299 0.00011 -0.00013 0.00073 0.00059 2.02358 D1 -0.00006 0.00000 -0.00001 -0.00007 -0.00008 -0.00014 D2 -3.14146 -0.00005 -0.00459 0.00731 0.00271 -3.13875 D3 3.14123 0.00005 0.00462 -0.00714 -0.00251 3.13872 D4 -0.00017 0.00000 0.00004 0.00024 0.00028 0.00010 D5 3.12704 0.00002 0.00092 0.00028 0.00120 3.12824 D6 -1.00621 -0.00011 0.00020 0.00003 0.00023 -1.00598 D7 0.99003 -0.00014 0.00045 -0.00043 0.00001 0.99005 D8 -0.01484 0.00006 0.00520 -0.00624 -0.00104 -0.01588 D9 2.13510 -0.00006 0.00447 -0.00649 -0.00201 2.13309 D10 -2.15184 -0.00009 0.00472 -0.00695 -0.00223 -2.15407 D11 -3.12691 -0.00002 -0.00087 -0.00059 -0.00147 -3.12837 D12 1.00635 0.00010 -0.00013 -0.00033 -0.00046 1.00589 D13 -0.98980 0.00012 -0.00019 -0.00006 -0.00025 -0.99005 D14 0.01486 -0.00007 -0.00510 0.00621 0.00111 0.01597 D15 -2.13507 0.00006 -0.00436 0.00648 0.00212 -2.13295 D16 2.15197 0.00008 -0.00442 0.00674 0.00233 2.15429 D17 0.95585 0.00004 -0.00059 -0.00027 -0.00085 0.95500 D18 -1.15492 -0.00008 -0.00224 -0.00077 -0.00301 -1.15793 D19 3.09345 0.00010 -0.00058 0.00017 -0.00041 3.09304 D20 3.11220 -0.00004 -0.00123 -0.00097 -0.00221 3.11000 D21 1.00143 -0.00017 -0.00289 -0.00148 -0.00437 0.99706 D22 -1.03339 0.00001 -0.00122 -0.00054 -0.00176 -1.03515 D23 -1.07423 0.00005 0.00020 -0.00029 -0.00009 -1.07432 D24 3.09818 -0.00007 -0.00145 -0.00079 -0.00225 3.09593 D25 1.06336 0.00011 0.00021 0.00015 0.00036 1.06372 D26 -0.93835 0.00001 -0.00088 0.00009 -0.00078 -0.93913 D27 3.10888 -0.00001 -0.00054 0.00113 0.00059 3.10947 D28 1.08232 0.00007 0.00028 0.00066 0.00091 1.08323 D29 -3.09789 0.00004 -0.00027 0.00061 0.00035 -3.09753 D30 0.94935 0.00002 0.00007 0.00165 0.00172 0.95106 D31 -1.07721 0.00010 0.00088 0.00118 0.00204 -1.07518 D32 1.07089 0.00019 -0.00039 0.00076 0.00038 1.07126 D33 -1.16506 0.00017 -0.00005 0.00179 0.00174 -1.16332 D34 3.09156 0.00024 0.00077 0.00133 0.00206 3.09362 D35 -0.95545 -0.00005 0.00018 -0.00009 0.00009 -0.95536 D36 1.15533 0.00008 0.00170 0.00056 0.00226 1.15759 D37 -3.09297 -0.00010 0.00006 -0.00045 -0.00039 -3.09336 D38 -3.11185 0.00004 0.00079 0.00077 0.00156 -3.11028 D39 -1.00106 0.00017 0.00231 0.00142 0.00373 -0.99733 D40 1.03382 -0.00002 0.00067 0.00041 0.00108 1.03490 D41 1.07466 -0.00006 -0.00052 -0.00012 -0.00064 1.07402 D42 -3.09775 0.00007 0.00100 0.00052 0.00152 -3.09622 D43 -1.06286 -0.00011 -0.00064 -0.00048 -0.00112 -1.06399 D44 0.93830 0.00002 -0.00015 0.00052 0.00037 0.93866 D45 -3.10824 -0.00001 -0.00019 -0.00110 -0.00128 -3.10953 D46 -1.08195 -0.00008 -0.00115 -0.00048 -0.00160 -1.08356 D47 3.09794 -0.00001 -0.00050 -0.00029 -0.00080 3.09714 D48 -0.94860 -0.00005 -0.00054 -0.00190 -0.00245 -0.95105 D49 1.07770 -0.00012 -0.00151 -0.00128 -0.00277 1.07493 D50 -1.07094 -0.00016 -0.00051 -0.00022 -0.00073 -1.07167 D51 1.16571 -0.00019 -0.00055 -0.00183 -0.00238 1.16333 D52 -3.09119 -0.00027 -0.00151 -0.00121 -0.00270 -3.09389 D53 -0.00027 0.00000 0.00029 0.00022 0.00051 0.00023 D54 -2.10128 -0.00003 0.00021 -0.00086 -0.00065 -2.10193 D55 2.13303 -0.00001 -0.00031 0.00091 0.00060 2.13363 D56 2.10066 0.00002 0.00054 0.00116 0.00170 2.10237 D57 -0.00034 0.00000 0.00046 0.00009 0.00055 0.00021 D58 -2.04922 0.00001 -0.00006 0.00186 0.00180 -2.04742 D59 -2.13362 0.00001 0.00101 -0.00056 0.00044 -2.13318 D60 2.04856 -0.00001 0.00093 -0.00164 -0.00071 2.04785 D61 -0.00032 0.00000 0.00040 0.00014 0.00054 0.00022 D62 -0.00001 -0.00002 0.00065 -0.00029 0.00036 0.00035 D63 -2.21365 0.00001 -0.00019 0.00098 0.00079 -2.21286 D64 2.09396 0.00019 -0.00009 0.00126 0.00119 2.09515 D65 2.21308 -0.00002 0.00124 -0.00109 0.00015 2.21323 D66 -0.00056 0.00001 0.00041 0.00018 0.00059 0.00002 D67 -1.97614 0.00019 0.00051 0.00046 0.00098 -1.97516 D68 -2.09452 -0.00023 0.00158 -0.00153 0.00005 -2.09448 D69 1.97502 -0.00020 0.00075 -0.00026 0.00048 1.97550 D70 -0.00055 -0.00002 0.00085 0.00002 0.00088 0.00032 D71 -1.79668 -0.00022 -0.01073 -0.00311 -0.01383 -1.81051 D72 0.27415 0.00000 -0.01040 -0.00225 -0.01265 0.26150 D73 2.37536 -0.00015 -0.01069 -0.00322 -0.01392 2.36144 D74 1.79753 0.00020 0.00934 0.00322 0.01256 1.81009 D75 -0.27293 -0.00004 0.00877 0.00217 0.01095 -0.26198 D76 -2.37456 0.00012 0.00925 0.00333 0.01260 -2.36196 D77 -0.44950 0.00006 0.01568 0.00391 0.01959 -0.42991 D78 1.61860 0.00014 0.01748 0.00410 0.02156 1.64016 D79 -2.45067 0.00033 0.01562 0.00487 0.02051 -2.43016 D80 0.44905 -0.00006 -0.01501 -0.00392 -0.01894 0.43012 D81 -1.61972 -0.00014 -0.01612 -0.00411 -0.02023 -1.63995 D82 2.45047 -0.00032 -0.01522 -0.00482 -0.02006 2.43041 Item Value Threshold Converged? Maximum Force 0.000944 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.045947 0.001800 NO RMS Displacement 0.006722 0.001200 NO Predicted change in Energy=-2.315650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962603 3.376388 -1.681888 2 6 0 -2.986901 4.053899 -0.524163 3 1 0 -2.129888 4.373376 0.046835 4 1 0 -2.082443 3.051052 -2.212976 5 6 0 -4.327137 3.058677 -2.256681 6 1 0 -4.261069 2.511724 -3.217345 7 6 0 -4.374278 4.374089 -0.008633 8 1 0 -4.348270 4.944470 0.940261 9 6 0 -5.102830 2.244566 -1.183432 10 6 0 -5.130666 3.025465 0.151408 11 1 0 -4.610460 1.265646 -1.043439 12 1 0 -6.126321 2.027878 -1.531884 13 1 0 -4.651871 2.432637 0.951167 14 1 0 -6.168270 3.204085 0.479127 15 6 0 -5.115966 4.384270 -2.442944 16 6 0 -5.144400 5.171390 -1.097311 17 1 0 -6.111642 4.215299 -2.891834 18 1 0 -6.156517 5.461415 -0.761446 19 8 0 -4.458626 5.267862 -3.377870 20 8 0 -4.500962 6.431585 -1.389166 21 6 0 -3.800517 6.315975 -2.642064 22 1 0 -2.752841 6.038603 -2.457502 23 1 0 -3.959667 7.252586 -3.193520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341618 0.000000 3 H 2.162379 1.078228 0.000000 4 H 1.078229 2.162367 2.618690 0.000000 5 C 1.514358 2.405892 3.444201 2.245132 0.000000 6 H 2.188901 3.354853 4.320018 2.458870 1.107429 7 C 2.405829 1.514301 2.245075 3.444134 2.605043 8 H 3.354791 2.188831 2.458776 4.319943 3.711751 9 C 2.471852 2.861027 3.857949 3.291370 1.554458 10 C 2.860878 2.471802 3.291272 3.857801 2.538830 11 H 2.752868 3.268018 4.123096 3.308528 2.183389 12 H 3.442396 3.869912 4.895426 4.226549 2.196575 13 H 3.267609 2.752674 3.308275 4.122644 3.284458 14 H 3.869881 3.442366 4.226423 4.895387 3.300842 15 C 2.496398 2.885097 3.887902 3.321539 1.553751 16 C 2.885134 2.496415 3.321623 3.887946 2.544722 17 H 3.476231 3.923763 4.951275 4.248618 2.219380 18 H 3.923728 3.476187 4.248634 4.951249 3.369793 19 O 2.948239 3.432685 4.236948 3.452169 2.480898 20 O 3.433141 2.948559 3.452581 4.237440 3.487019 21 C 3.203937 3.203820 3.714144 3.714246 3.322023 22 H 2.780821 2.780581 3.071279 3.071594 3.376195 23 H 4.278327 4.278240 4.705087 4.705139 4.312954 6 7 8 9 10 6 H 0.000000 7 C 3.711745 0.000000 8 H 4.817837 1.107435 0.000000 9 C 2.217372 2.538859 3.516947 0.000000 10 C 3.516906 1.554517 2.217434 1.546731 0.000000 11 H 2.529951 3.284664 4.187786 1.104676 2.189803 12 H 2.560088 3.300705 4.216572 1.102682 2.195445 13 H 4.187538 2.183463 2.530138 2.189805 1.104673 14 H 4.216715 2.196640 2.560075 2.195436 1.102690 15 C 2.199313 2.544813 3.514151 2.482917 2.928691 16 C 3.514064 1.553705 2.199322 2.928386 2.482838 17 H 2.536285 3.369940 4.280902 2.796449 3.411648 18 H 4.280753 2.219320 2.536296 3.411224 2.796342 19 O 2.767869 3.486790 4.331630 3.790894 4.235067 20 O 4.331870 2.480969 2.767861 4.235055 3.790982 21 C 3.874969 3.321909 3.874805 4.516636 4.516663 22 H 3.910369 3.375888 3.909900 4.641165 4.641063 23 H 4.750494 4.312905 4.750427 5.516116 5.516189 11 12 13 14 15 11 H 0.000000 12 H 1.765619 0.000000 13 H 2.311284 2.916054 0.000000 14 H 2.915908 2.330104 1.765622 0.000000 15 C 3.455425 2.720924 3.942619 3.322450 0.000000 16 C 3.942439 3.321850 3.455375 2.720985 1.559196 17 H 3.790852 2.575750 4.480789 3.519820 1.105180 18 H 4.480434 3.519043 3.790844 2.575791 2.251760 19 O 4.635769 4.084895 5.178456 4.696646 1.444617 20 O 5.178652 4.696253 4.635894 4.084995 2.383312 21 C 5.358865 5.002963 5.358771 5.003193 2.345536 22 H 5.313326 5.321940 5.313034 5.321977 2.884682 23 H 6.394516 5.895167 6.394488 5.895475 3.182394 16 17 18 19 20 16 C 0.000000 17 H 2.251662 0.000000 18 H 1.105125 2.468476 0.000000 19 O 2.383389 2.019055 3.125055 0.000000 20 O 1.444742 3.124776 2.018941 2.304557 0.000000 21 C 2.345710 3.133133 3.133326 1.439812 1.440049 22 H 2.884741 3.846378 3.846396 2.085862 2.086074 23 H 3.182618 3.734585 3.734893 2.054768 2.054930 21 22 23 21 C 0.000000 22 H 1.099374 0.000000 23 H 1.098487 1.863306 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 0.598000 0.671021 1.469306 2 6 0 0.597867 -0.670597 1.469507 3 1 0 0.520875 -1.309005 2.335003 4 1 0 0.521015 1.309685 2.334616 5 6 0 0.723868 1.302540 0.098678 6 1 0 0.706154 2.408942 0.142950 7 6 0 0.723748 -1.302503 0.099122 8 1 0 0.705947 -2.408895 0.143754 9 6 0 2.040867 0.773247 -0.535122 10 6 0 2.040920 -0.773483 -0.534693 11 1 0 2.901581 1.155711 0.042115 12 1 0 2.158095 1.164663 -1.559309 13 1 0 2.901537 -1.155572 0.042931 14 1 0 2.158401 -1.165441 -1.558652 15 6 0 -0.427421 0.779546 -0.804180 16 6 0 -0.427250 -0.779650 -0.804109 17 1 0 -0.404358 1.234052 -1.811312 18 1 0 -0.404066 -1.234424 -1.811057 19 8 0 -1.722684 1.152225 -0.284256 20 8 0 -1.722778 -1.152332 -0.284499 21 6 0 -2.322905 0.000053 0.336466 22 1 0 -2.100053 -0.000025 1.413016 23 1 0 -3.387606 0.000121 0.066125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0264237 1.1694887 1.0619260 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0274064134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000057 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.114053138469 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9970 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 -0.000039016 -0.000127810 0.000326387 2 6 -0.000013899 -0.000371045 -0.000057843 3 1 -0.000043474 0.000093445 -0.000047292 4 1 -0.000047166 0.000080723 -0.000058930 5 6 -0.000170288 0.000251978 -0.000158544 6 1 0.000089223 0.000013764 0.000179073 7 6 -0.000209246 0.000226852 -0.000125871 8 1 0.000087929 -0.000147220 -0.000099296 9 6 0.000169390 0.000048286 0.000077997 10 6 0.000167923 -0.000024422 -0.000074239 11 1 -0.000102250 0.000074585 -0.000036134 12 1 0.000016230 -0.000046641 -0.000024573 13 1 -0.000100216 0.000070118 -0.000051160 14 1 0.000021010 0.000001073 0.000052670 15 6 0.000537763 0.000119259 0.000237099 16 6 0.000613585 -0.000016759 -0.000248473 17 1 -0.000313300 -0.000024155 -0.000127687 18 1 -0.000347056 0.000081892 0.000074531 19 8 -0.000225463 -0.000083787 0.000348204 20 8 -0.000156535 -0.000413077 -0.000200774 21 6 0.000288424 0.000324581 -0.000074160 22 1 -0.000126032 0.000035400 -0.000012521 23 1 -0.000097537 -0.000167040 0.000101536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613585 RMS 0.000187699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361991 RMS 0.000085754 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 11 12 13 14 15 DE= -2.92D-05 DEPred=-2.32D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-02 DXNew= 5.0454D+00 1.8285D-01 Trust test= 1.26D+00 RLast= 6.10D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00380 0.00638 0.00717 0.01047 0.01354 Eigenvalues --- 0.01652 0.01924 0.02710 0.03256 0.03641 Eigenvalues --- 0.04070 0.04391 0.04456 0.04610 0.04788 Eigenvalues --- 0.04898 0.04999 0.05820 0.06386 0.06984 Eigenvalues --- 0.07660 0.07708 0.07860 0.08533 0.08560 Eigenvalues --- 0.09004 0.09157 0.09984 0.10356 0.11827 Eigenvalues --- 0.12275 0.12602 0.12795 0.15841 0.16000 Eigenvalues --- 0.16757 0.18411 0.19825 0.24117 0.24927 Eigenvalues --- 0.26281 0.26604 0.27277 0.29094 0.30153 Eigenvalues --- 0.32371 0.36007 0.36656 0.37202 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37247 Eigenvalues --- 0.37457 0.38048 0.39143 0.39660 0.43892 Eigenvalues --- 0.51564 0.56635 1.28872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.42097190D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04540 0.19108 -0.44573 0.19495 0.01430 Iteration 1 RMS(Cart)= 0.00216293 RMS(Int)= 0.00001537 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00001476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53529 -0.00025 -0.00033 -0.00009 -0.00042 2.53487 R2 2.03756 -0.00003 -0.00007 -0.00001 -0.00008 2.03748 R3 2.86172 -0.00009 -0.00031 0.00022 -0.00008 2.86164 R4 2.03756 -0.00003 -0.00008 -0.00001 -0.00008 2.03747 R5 2.86161 -0.00006 -0.00022 0.00023 0.00001 2.86162 R6 2.09274 -0.00016 0.00038 -0.00065 -0.00027 2.09247 R7 2.93750 -0.00012 -0.00005 -0.00008 -0.00013 2.93737 R8 2.93616 -0.00013 -0.00018 -0.00066 -0.00084 2.93532 R9 2.09275 -0.00016 0.00037 -0.00065 -0.00027 2.09247 R10 2.93761 -0.00014 -0.00007 -0.00012 -0.00019 2.93742 R11 2.93608 -0.00012 -0.00028 -0.00055 -0.00083 2.93525 R12 2.92290 -0.00013 -0.00015 0.00003 -0.00013 2.92277 R13 2.08754 -0.00012 0.00019 -0.00046 -0.00027 2.08726 R14 2.08377 0.00000 0.00039 -0.00021 0.00017 2.08394 R15 2.08753 -0.00012 0.00019 -0.00046 -0.00027 2.08726 R16 2.08378 0.00000 0.00037 -0.00022 0.00014 2.08393 R17 2.94645 -0.00027 -0.00072 -0.00012 -0.00084 2.94561 R18 2.08849 0.00034 0.00018 0.00090 0.00108 2.08957 R19 2.72993 -0.00022 -0.00031 -0.00047 -0.00078 2.72915 R20 2.08838 0.00036 0.00022 0.00094 0.00116 2.08955 R21 2.73017 -0.00027 -0.00022 -0.00068 -0.00091 2.72926 R22 2.72085 -0.00006 -0.00029 0.00025 -0.00002 2.72083 R23 2.72130 -0.00019 -0.00068 0.00012 -0.00055 2.72075 R24 2.07752 -0.00013 -0.00034 0.00003 -0.00032 2.07720 R25 2.07584 -0.00018 0.00018 -0.00022 -0.00004 2.07580 A1 2.20458 0.00004 0.00035 0.00002 0.00036 2.20494 A2 2.00112 0.00000 -0.00005 0.00001 -0.00004 2.00108 A3 2.07748 -0.00004 -0.00030 -0.00002 -0.00032 2.07716 A4 2.20460 0.00003 0.00031 0.00002 0.00033 2.20494 A5 2.00110 0.00000 -0.00003 0.00001 -0.00003 2.00107 A6 2.07747 -0.00003 -0.00027 -0.00002 -0.00030 2.07717 A7 1.95964 -0.00004 -0.00091 -0.00002 -0.00092 1.95872 A8 1.87282 -0.00004 0.00013 -0.00041 -0.00028 1.87255 A9 1.90072 0.00008 0.00015 0.00033 0.00048 1.90120 A10 1.94984 -0.00001 -0.00037 0.00017 -0.00020 1.94964 A11 1.92588 0.00004 0.00120 0.00001 0.00121 1.92708 A12 1.85068 -0.00002 -0.00018 -0.00009 -0.00027 1.85041 A13 1.95961 -0.00003 -0.00084 -0.00005 -0.00089 1.95872 A14 1.87277 -0.00005 0.00012 -0.00041 -0.00029 1.87248 A15 1.90084 0.00007 0.00017 0.00030 0.00047 1.90131 A16 1.94985 -0.00002 -0.00039 0.00018 -0.00022 1.94963 A17 1.92594 0.00003 0.00113 0.00004 0.00118 1.92712 A18 1.85059 -0.00001 -0.00017 -0.00006 -0.00023 1.85036 A19 1.91815 -0.00002 -0.00009 0.00003 -0.00007 1.91809 A20 1.90624 0.00002 -0.00024 0.00044 0.00021 1.90644 A21 1.92614 -0.00001 -0.00042 0.00026 -0.00017 1.92597 A22 1.92416 0.00002 0.00105 -0.00053 0.00052 1.92467 A23 1.93395 0.00003 0.00037 0.00003 0.00040 1.93434 A24 1.85419 -0.00003 -0.00068 -0.00023 -0.00091 1.85328 A25 1.91813 -0.00002 -0.00011 0.00004 -0.00008 1.91806 A26 1.90627 0.00002 -0.00030 0.00045 0.00014 1.90641 A27 1.92615 -0.00001 -0.00040 0.00025 -0.00016 1.92599 A28 1.92416 0.00001 0.00104 -0.00052 0.00052 1.92468 A29 1.93393 0.00003 0.00044 0.00001 0.00044 1.93437 A30 1.85418 -0.00003 -0.00067 -0.00022 -0.00090 1.85329 A31 1.91399 0.00001 0.00002 0.00015 0.00016 1.91415 A32 1.95589 -0.00002 0.00054 -0.00056 -0.00001 1.95587 A33 1.94808 0.00010 0.00080 -0.00021 0.00058 1.94866 A34 1.99466 0.00001 -0.00120 0.00053 -0.00067 1.99400 A35 1.83181 -0.00006 0.00019 -0.00009 0.00013 1.83194 A36 1.81377 -0.00004 -0.00035 0.00019 -0.00016 1.81362 A37 1.91413 0.00000 0.00002 0.00009 0.00012 1.91424 A38 1.95592 -0.00002 0.00046 -0.00052 -0.00007 1.95585 A39 1.94809 0.00010 0.00087 -0.00016 0.00069 1.94878 A40 1.99487 0.00000 -0.00128 0.00045 -0.00082 1.99404 A41 1.83162 -0.00004 0.00021 -0.00003 0.00021 1.83183 A42 1.81354 -0.00004 -0.00026 0.00019 -0.00007 1.81347 A43 1.89916 0.00017 0.00011 0.00081 0.00102 1.90018 A44 1.89902 0.00021 0.00016 0.00090 0.00115 1.90016 A45 1.85536 -0.00028 0.00061 -0.00064 0.00005 1.85541 A46 1.91529 0.00007 0.00004 -0.00002 0.00002 1.91531 A47 1.87329 0.00003 -0.00059 0.00011 -0.00049 1.87280 A48 1.91530 0.00006 0.00017 0.00003 0.00019 1.91548 A49 1.87324 0.00002 -0.00056 0.00011 -0.00047 1.87277 A50 2.02358 0.00006 0.00032 0.00032 0.00065 2.02422 D1 -0.00014 0.00000 0.00004 0.00009 0.00012 -0.00001 D2 -3.13875 -0.00008 -0.00173 -0.00254 -0.00427 3.14016 D3 3.13872 0.00008 0.00173 0.00254 0.00428 -3.14019 D4 0.00010 0.00000 -0.00003 -0.00009 -0.00012 -0.00001 D5 3.12824 0.00001 0.00091 -0.00012 0.00079 3.12903 D6 -1.00598 -0.00006 -0.00004 -0.00020 -0.00024 -1.00622 D7 0.99005 -0.00007 -0.00011 -0.00036 -0.00046 0.98958 D8 -0.01588 0.00008 0.00248 0.00214 0.00462 -0.01126 D9 2.13309 0.00001 0.00153 0.00206 0.00358 2.13667 D10 -2.15407 0.00000 0.00146 0.00190 0.00336 -2.15071 D11 -3.12837 -0.00001 -0.00086 0.00022 -0.00064 -3.12901 D12 1.00589 0.00006 0.00009 0.00032 0.00041 1.00630 D13 -0.99005 0.00006 0.00014 0.00045 0.00059 -0.98946 D14 0.01597 -0.00008 -0.00248 -0.00220 -0.00469 0.01128 D15 -2.13295 -0.00001 -0.00154 -0.00211 -0.00364 -2.13660 D16 2.15429 -0.00001 -0.00149 -0.00197 -0.00346 2.15083 D17 0.95500 0.00005 0.00005 0.00028 0.00033 0.95533 D18 -1.15793 0.00003 -0.00104 0.00064 -0.00040 -1.15833 D19 3.09304 0.00007 0.00016 0.00051 0.00067 3.09371 D20 3.11000 -0.00004 -0.00124 0.00009 -0.00114 3.10886 D21 0.99706 -0.00005 -0.00232 0.00045 -0.00187 0.99519 D22 -1.03515 -0.00002 -0.00112 0.00032 -0.00080 -1.03595 D23 -1.07432 -0.00001 -0.00010 0.00014 0.00004 -1.07428 D24 3.09593 -0.00003 -0.00119 0.00050 -0.00069 3.09524 D25 1.06372 0.00001 0.00002 0.00037 0.00038 1.06410 D26 -0.93913 0.00006 0.00005 0.00039 0.00043 -0.93869 D27 3.10947 0.00005 0.00121 0.00000 0.00120 3.11067 D28 1.08323 0.00005 0.00078 0.00025 0.00103 1.08426 D29 -3.09753 0.00003 0.00029 0.00018 0.00047 -3.09706 D30 0.95106 0.00002 0.00145 -0.00021 0.00124 0.95230 D31 -1.07518 0.00002 0.00102 0.00004 0.00107 -1.07411 D32 1.07126 0.00003 0.00018 0.00003 0.00021 1.07147 D33 -1.16332 0.00003 0.00134 -0.00036 0.00097 -1.16235 D34 3.09362 0.00003 0.00091 -0.00012 0.00080 3.09443 D35 -0.95536 -0.00004 -0.00002 -0.00021 -0.00022 -0.95558 D36 1.15759 -0.00003 0.00101 -0.00054 0.00047 1.15805 D37 -3.09336 -0.00006 -0.00022 -0.00040 -0.00063 -3.09399 D38 -3.11028 0.00004 0.00120 0.00003 0.00123 -3.10905 D39 -0.99733 0.00005 0.00223 -0.00030 0.00192 -0.99541 D40 1.03490 0.00001 0.00100 -0.00017 0.00083 1.03573 D41 1.07402 0.00001 0.00015 -0.00008 0.00007 1.07409 D42 -3.09622 0.00003 0.00117 -0.00042 0.00076 -3.09546 D43 -1.06399 -0.00001 -0.00005 -0.00028 -0.00033 -1.06432 D44 0.93866 -0.00005 -0.00011 -0.00023 -0.00033 0.93833 D45 -3.10953 -0.00006 -0.00143 0.00005 -0.00138 -3.11091 D46 -1.08356 -0.00006 -0.00090 -0.00015 -0.00107 -1.08462 D47 3.09714 -0.00002 -0.00030 -0.00006 -0.00036 3.09679 D48 -0.95105 -0.00003 -0.00162 0.00021 -0.00141 -0.95245 D49 1.07493 -0.00003 -0.00109 0.00001 -0.00109 1.07383 D50 -1.07167 -0.00003 -0.00024 0.00014 -0.00010 -1.07177 D51 1.16333 -0.00004 -0.00156 0.00041 -0.00115 1.16218 D52 -3.09389 -0.00004 -0.00103 0.00021 -0.00084 -3.09472 D53 0.00023 0.00000 -0.00001 -0.00007 -0.00007 0.00016 D54 -2.10193 -0.00002 -0.00022 -0.00032 -0.00054 -2.10246 D55 2.13363 -0.00001 -0.00030 0.00027 -0.00003 2.13361 D56 2.10237 0.00002 0.00031 0.00016 0.00047 2.10284 D57 0.00021 0.00000 0.00010 -0.00009 0.00001 0.00021 D58 -2.04742 0.00001 0.00002 0.00050 0.00052 -2.04690 D59 -2.13318 0.00001 0.00035 -0.00043 -0.00008 -2.13326 D60 2.04785 -0.00001 0.00013 -0.00068 -0.00055 2.04730 D61 0.00022 0.00000 0.00006 -0.00009 -0.00004 0.00018 D62 0.00035 -0.00001 0.00002 -0.00013 -0.00011 0.00024 D63 -2.21286 0.00001 0.00039 0.00014 0.00053 -2.21233 D64 2.09515 0.00008 0.00118 -0.00029 0.00088 2.09603 D65 2.21323 -0.00002 -0.00017 -0.00034 -0.00052 2.21271 D66 0.00002 0.00001 0.00019 -0.00007 0.00012 0.00015 D67 -1.97516 0.00008 0.00099 -0.00050 0.00048 -1.97468 D68 -2.09448 -0.00010 -0.00104 0.00009 -0.00095 -2.09543 D69 1.97550 -0.00008 -0.00068 0.00036 -0.00031 1.97519 D70 0.00032 -0.00001 0.00012 -0.00007 0.00004 0.00037 D71 -1.81051 -0.00001 -0.00261 -0.00098 -0.00361 -1.81412 D72 0.26150 0.00003 -0.00206 -0.00097 -0.00304 0.25846 D73 2.36144 -0.00001 -0.00347 -0.00032 -0.00381 2.35764 D74 1.81009 0.00000 0.00245 0.00107 0.00353 1.81362 D75 -0.26198 -0.00002 0.00184 0.00106 0.00290 -0.25907 D76 -2.36196 0.00001 0.00330 0.00047 0.00377 -2.35819 D77 -0.42991 0.00004 0.00323 0.00191 0.00512 -0.42480 D78 1.64016 -0.00001 0.00379 0.00157 0.00537 1.64554 D79 -2.43016 0.00013 0.00384 0.00203 0.00586 -2.42430 D80 0.43012 -0.00004 -0.00316 -0.00194 -0.00507 0.42505 D81 -1.63995 0.00000 -0.00365 -0.00156 -0.00521 -1.64517 D82 2.43041 -0.00013 -0.00379 -0.00206 -0.00583 2.42458 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.014226 0.001800 NO RMS Displacement 0.002162 0.001200 NO Predicted change in Energy=-3.907523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962020 3.373880 -1.680333 2 6 0 -2.986300 4.051211 -0.522761 3 1 0 -2.129503 4.372817 0.047282 4 1 0 -2.082097 3.050366 -2.212834 5 6 0 -4.326519 3.058108 -2.256158 6 1 0 -4.259480 2.510535 -3.216237 7 6 0 -4.373664 4.373359 -0.008405 8 1 0 -4.346677 4.942962 0.940759 9 6 0 -5.103635 2.244724 -1.183484 10 6 0 -5.131524 3.025633 0.151269 11 1 0 -4.612946 1.265105 -1.043627 12 1 0 -6.127047 2.028795 -1.532929 13 1 0 -4.654446 2.432624 0.951724 14 1 0 -6.169059 3.205533 0.478760 15 6 0 -5.113990 4.383979 -2.442481 16 6 0 -5.142351 5.170938 -1.097270 17 1 0 -6.110480 4.215675 -2.891226 18 1 0 -6.155345 5.461056 -0.762102 19 8 0 -4.456843 5.267121 -3.377329 20 8 0 -4.499178 6.430784 -1.388827 21 6 0 -3.801560 6.318187 -2.643241 22 1 0 -2.752285 6.045666 -2.461548 23 1 0 -3.967195 7.253880 -3.194300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341394 0.000000 3 H 2.162316 1.078184 0.000000 4 H 1.078185 2.162318 2.619017 0.000000 5 C 1.514313 2.405640 3.444005 2.244853 0.000000 6 H 2.188097 3.354024 4.319195 2.457485 1.107285 7 C 2.405626 1.514304 2.244851 3.443994 2.604707 8 H 3.354014 2.188090 2.457483 4.319189 3.711248 9 C 2.471511 2.860604 3.858630 3.292159 1.554392 10 C 2.860557 2.471459 3.292088 3.858574 2.538659 11 H 2.752796 3.267976 4.124978 3.310499 2.183376 12 H 3.442148 3.869741 4.896107 4.226997 2.196463 13 H 3.267719 2.752570 3.310241 4.124683 3.284703 14 H 3.869770 3.442117 4.226906 4.896122 3.300979 15 C 2.496426 2.884982 3.886670 3.320186 1.553307 16 C 2.884999 2.496478 3.320278 3.886703 2.544141 17 H 3.476734 3.923923 4.950525 4.248062 2.219413 18 H 3.923872 3.476750 4.248149 4.950494 3.369120 19 O 2.949348 3.433583 4.236065 3.451010 2.480675 20 O 3.434019 2.949786 3.451521 4.236566 3.486692 21 C 3.209511 3.209402 3.717412 3.717588 3.324686 22 H 2.791545 2.791327 3.079044 3.079421 3.383179 23 H 4.284492 4.284433 4.710148 4.710244 4.314363 6 7 8 9 10 6 H 0.000000 7 C 3.711244 0.000000 8 H 4.817148 1.107289 0.000000 9 C 2.217056 2.538652 3.516516 0.000000 10 C 3.516515 1.554417 2.217077 1.546661 0.000000 11 H 2.529084 3.284842 4.187520 1.104531 2.190013 12 H 2.559962 3.300835 4.216779 1.102774 2.195740 13 H 4.187357 2.183378 2.529158 2.190020 1.104532 14 H 4.216931 2.196495 2.559918 2.195754 1.102766 15 C 2.199699 2.544193 3.513907 2.482256 2.927960 16 C 3.513861 1.553267 2.199690 2.927740 2.482197 17 H 2.537584 3.369281 4.280661 2.795491 3.410474 18 H 4.280496 2.219354 2.537605 3.410051 2.795307 19 O 2.768333 3.486456 4.331639 3.790275 4.234438 20 O 4.331885 2.480789 2.768365 4.234458 3.790358 21 C 3.877658 3.324457 3.877299 4.518782 4.518739 22 H 3.916419 3.382807 3.915831 4.648597 4.648460 23 H 4.752392 4.314226 4.752164 5.516024 5.516028 11 12 13 14 15 11 H 0.000000 12 H 1.764977 0.000000 13 H 2.312196 2.916356 0.000000 14 H 2.916232 2.330959 1.764974 0.000000 15 C 3.454738 2.720379 3.942029 3.321981 0.000000 16 C 3.941913 3.321519 3.454676 2.720444 1.558749 17 H 3.789736 2.574431 4.479684 3.518612 1.105754 18 H 4.479314 3.517867 3.789630 2.574356 2.251263 19 O 4.635371 4.083889 5.178235 4.695876 1.444203 20 O 5.178451 4.695555 4.635469 4.083948 2.382770 21 C 5.361973 5.003956 5.361789 5.004054 2.346047 22 H 5.322248 5.327908 5.321908 5.327861 2.887770 23 H 6.395922 5.892931 6.395806 5.893105 3.180676 16 17 18 19 20 16 C 0.000000 17 H 2.251239 0.000000 18 H 1.105741 2.467013 0.000000 19 O 2.382822 2.018997 3.124409 0.000000 20 O 1.444261 3.124133 2.018922 2.304353 0.000000 21 C 2.346045 3.132597 3.132676 1.439799 1.439758 22 H 2.887700 3.848501 3.848467 2.085738 2.085828 23 H 3.180750 3.730444 3.730658 2.054377 2.054319 21 22 23 21 C 0.000000 22 H 1.099207 0.000000 23 H 1.098464 1.863522 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 0.600422 0.670988 1.469603 2 6 0 0.600341 -0.670406 1.469872 3 1 0 0.521031 -1.309038 2.334938 4 1 0 0.521179 1.309978 2.334413 5 6 0 0.724149 1.302371 0.098767 6 1 0 0.707179 2.408599 0.144055 7 6 0 0.723971 -1.302336 0.099289 8 1 0 0.706851 -2.408549 0.145013 9 6 0 2.040387 0.773136 -0.536496 10 6 0 2.040364 -0.773526 -0.536072 11 1 0 2.901799 1.156043 0.039124 12 1 0 2.156489 1.164989 -1.560743 13 1 0 2.901641 -1.156152 0.039939 14 1 0 2.156641 -1.165970 -1.560064 15 6 0 -0.427538 0.779304 -0.802776 16 6 0 -0.427476 -0.779446 -0.802595 17 1 0 -0.404860 1.233298 -1.810777 18 1 0 -0.404614 -1.233715 -1.810454 19 8 0 -1.722361 1.152181 -0.283047 20 8 0 -1.722548 -1.152172 -0.283219 21 6 0 -2.325725 -0.000019 0.334537 22 1 0 -2.108670 -0.000010 1.412101 23 1 0 -3.388763 0.000062 0.057821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269762 1.1690551 1.0615652 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0208139277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000150 0.000010 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.114056935526 A.U. after 9 cycles NFock= 8 Conv=0.79D-08 -V/T= 0.9970 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 0.000028285 0.000057052 0.000000580 2 6 0.000031464 0.000035003 -0.000057642 3 1 -0.000006028 -0.000032165 0.000026415 4 1 -0.000005965 -0.000038751 0.000015248 5 6 -0.000035107 -0.000042906 -0.000080127 6 1 0.000009986 0.000028270 0.000060338 7 6 -0.000041488 0.000029876 0.000087903 8 1 0.000011281 -0.000038049 -0.000056122 9 6 0.000002787 -0.000019115 0.000067240 10 6 0.000011408 -0.000059785 -0.000016925 11 1 -0.000025435 0.000037504 0.000015070 12 1 0.000015025 -0.000001883 0.000018414 13 1 -0.000025467 0.000003705 -0.000040845 14 1 0.000013843 -0.000016059 -0.000007821 15 6 0.000168058 0.000060133 0.000046708 16 6 0.000177593 0.000043820 -0.000094464 17 1 -0.000112041 -0.000030405 -0.000068550 18 1 -0.000124915 0.000039541 0.000057335 19 8 -0.000103782 -0.000039897 0.000031912 20 8 -0.000099174 -0.000077294 0.000034584 21 6 0.000205148 0.000175888 -0.000109922 22 1 -0.000080515 -0.000009891 0.000010926 23 1 -0.000014963 -0.000104590 0.000059747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205148 RMS 0.000066897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142191 RMS 0.000026851 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 11 12 13 14 15 16 DE= -3.80D-06 DEPred=-3.91D-06 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D+00 6.2463D-02 Trust test= 9.72D-01 RLast= 2.08D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00380 0.00627 0.00716 0.01183 0.01354 Eigenvalues --- 0.01652 0.01916 0.02664 0.03254 0.03641 Eigenvalues --- 0.04050 0.04213 0.04460 0.04534 0.04796 Eigenvalues --- 0.04896 0.04994 0.05822 0.06386 0.06982 Eigenvalues --- 0.07661 0.07710 0.07861 0.08447 0.08554 Eigenvalues --- 0.09030 0.09185 0.09797 0.10355 0.11775 Eigenvalues --- 0.12281 0.12594 0.12795 0.15810 0.16000 Eigenvalues --- 0.16762 0.18411 0.20100 0.24504 0.24933 Eigenvalues --- 0.26283 0.26598 0.27210 0.28927 0.29207 Eigenvalues --- 0.32512 0.35037 0.36459 0.37038 0.37206 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37259 0.37919 0.38072 0.39568 0.44052 Eigenvalues --- 0.51852 0.56609 1.28840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.31978610D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00461 0.07051 -0.12444 0.03980 0.00952 Iteration 1 RMS(Cart)= 0.00038108 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53487 -0.00002 0.00003 -0.00008 -0.00005 2.53482 R2 2.03748 0.00000 0.00002 -0.00003 -0.00001 2.03746 R3 2.86164 0.00002 0.00016 -0.00011 0.00006 2.86169 R4 2.03747 0.00000 0.00002 -0.00003 -0.00001 2.03746 R5 2.86162 0.00003 0.00015 -0.00006 0.00009 2.86171 R6 2.09247 -0.00007 -0.00008 -0.00013 -0.00021 2.09225 R7 2.93737 0.00003 0.00019 -0.00006 0.00012 2.93750 R8 2.93532 0.00002 -0.00017 0.00014 -0.00003 2.93529 R9 2.09247 -0.00007 -0.00008 -0.00014 -0.00022 2.09226 R10 2.93742 0.00003 0.00018 -0.00009 0.00010 2.93752 R11 2.93525 0.00003 -0.00015 0.00015 0.00000 2.93525 R12 2.92277 -0.00009 -0.00001 -0.00018 -0.00019 2.92258 R13 2.08726 -0.00004 -0.00006 -0.00006 -0.00012 2.08714 R14 2.08394 -0.00002 0.00002 -0.00004 -0.00002 2.08392 R15 2.08726 -0.00004 -0.00006 -0.00006 -0.00012 2.08714 R16 2.08393 -0.00002 0.00002 -0.00003 -0.00002 2.08391 R17 2.94561 0.00000 -0.00027 0.00010 -0.00016 2.94545 R18 2.08957 0.00013 0.00024 0.00026 0.00049 2.09006 R19 2.72915 -0.00004 -0.00008 -0.00008 -0.00015 2.72899 R20 2.08955 0.00014 0.00024 0.00028 0.00052 2.09007 R21 2.72926 -0.00006 -0.00012 -0.00013 -0.00025 2.72900 R22 2.72083 0.00005 -0.00006 0.00017 0.00011 2.72094 R23 2.72075 0.00005 0.00004 0.00014 0.00018 2.72093 R24 2.07720 -0.00007 -0.00003 -0.00018 -0.00021 2.07699 R25 2.07580 -0.00012 -0.00012 -0.00024 -0.00036 2.07544 A1 2.20494 0.00001 0.00003 0.00006 0.00009 2.20503 A2 2.00108 0.00000 -0.00003 0.00003 0.00000 2.00108 A3 2.07716 -0.00001 -0.00001 -0.00008 -0.00009 2.07707 A4 2.20494 0.00001 0.00004 0.00005 0.00009 2.20503 A5 2.00107 0.00000 -0.00003 0.00004 0.00001 2.00108 A6 2.07717 -0.00001 -0.00001 -0.00008 -0.00009 2.07708 A7 1.95872 -0.00001 -0.00014 -0.00005 -0.00018 1.95854 A8 1.87255 -0.00001 -0.00001 -0.00021 -0.00022 1.87233 A9 1.90120 0.00001 0.00013 0.00003 0.00016 1.90137 A10 1.94964 0.00000 0.00000 0.00001 0.00001 1.94965 A11 1.92708 0.00000 0.00017 0.00008 0.00025 1.92733 A12 1.85041 0.00000 -0.00015 0.00014 -0.00001 1.85040 A13 1.95872 0.00000 -0.00015 -0.00002 -0.00017 1.95854 A14 1.87248 -0.00001 0.00000 -0.00018 -0.00018 1.87230 A15 1.90131 0.00000 0.00009 0.00001 0.00010 1.90141 A16 1.94963 0.00000 0.00000 0.00001 0.00001 1.94964 A17 1.92712 0.00000 0.00017 0.00005 0.00022 1.92734 A18 1.85036 0.00000 -0.00011 0.00013 0.00002 1.85038 A19 1.91809 0.00001 -0.00003 0.00004 0.00001 1.91810 A20 1.90644 0.00001 0.00010 -0.00002 0.00008 1.90652 A21 1.92597 0.00001 0.00006 -0.00004 0.00002 1.92600 A22 1.92467 -0.00002 0.00002 -0.00005 -0.00003 1.92465 A23 1.93434 -0.00001 0.00003 0.00004 0.00007 1.93441 A24 1.85328 0.00000 -0.00019 0.00002 -0.00016 1.85312 A25 1.91806 0.00001 -0.00002 0.00005 0.00003 1.91809 A26 1.90641 0.00001 0.00010 -0.00002 0.00008 1.90650 A27 1.92599 0.00000 0.00005 -0.00004 0.00002 1.92601 A28 1.92468 -0.00002 0.00003 -0.00006 -0.00004 1.92465 A29 1.93437 -0.00001 0.00002 0.00004 0.00006 1.93443 A30 1.85329 0.00000 -0.00019 0.00003 -0.00016 1.85312 A31 1.91415 0.00000 0.00008 -0.00001 0.00007 1.91422 A32 1.95587 -0.00001 -0.00015 -0.00007 -0.00022 1.95565 A33 1.94866 0.00002 0.00037 0.00004 0.00040 1.94906 A34 1.99400 0.00001 -0.00001 0.00010 0.00009 1.99409 A35 1.83194 0.00000 -0.00011 0.00005 -0.00006 1.83188 A36 1.81362 -0.00001 -0.00016 -0.00010 -0.00027 1.81335 A37 1.91424 -0.00001 0.00005 -0.00006 0.00000 1.91424 A38 1.95585 -0.00001 -0.00016 -0.00006 -0.00022 1.95563 A39 1.94878 0.00002 0.00035 0.00001 0.00035 1.94913 A40 1.99404 0.00001 -0.00006 0.00011 0.00005 1.99409 A41 1.83183 0.00000 -0.00005 0.00005 0.00001 1.83185 A42 1.81347 -0.00001 -0.00011 -0.00004 -0.00016 1.81331 A43 1.90018 0.00003 -0.00005 0.00001 0.00001 1.90019 A44 1.90016 0.00003 -0.00007 0.00005 0.00002 1.90019 A45 1.85541 -0.00006 -0.00045 0.00004 -0.00037 1.85504 A46 1.91531 0.00001 0.00013 -0.00006 0.00007 1.91538 A47 1.87280 0.00000 0.00008 -0.00013 -0.00006 1.87274 A48 1.91548 0.00000 0.00002 -0.00006 -0.00004 1.91544 A49 1.87277 0.00001 0.00004 -0.00010 -0.00007 1.87270 A50 2.02422 0.00003 0.00012 0.00028 0.00040 2.02463 D1 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 D2 3.14016 0.00002 0.00061 0.00083 0.00144 -3.14158 D3 -3.14019 -0.00002 -0.00059 -0.00081 -0.00140 3.14159 D4 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00002 D5 3.12903 0.00001 0.00004 0.00006 0.00010 3.12913 D6 -1.00622 0.00000 -0.00006 -0.00010 -0.00016 -1.00638 D7 0.98958 0.00000 -0.00018 -0.00003 -0.00021 0.98937 D8 -0.01126 -0.00001 -0.00051 -0.00068 -0.00119 -0.01245 D9 2.13667 -0.00002 -0.00061 -0.00084 -0.00145 2.13522 D10 -2.15071 -0.00002 -0.00073 -0.00077 -0.00150 -2.15221 D11 -3.12901 -0.00001 -0.00005 -0.00009 -0.00015 -3.12916 D12 1.00630 0.00000 0.00004 0.00003 0.00007 1.00637 D13 -0.98946 -0.00001 0.00012 -0.00003 0.00009 -0.98937 D14 0.01128 0.00001 0.00050 0.00068 0.00118 0.01246 D15 -2.13660 0.00002 0.00060 0.00080 0.00140 -2.13520 D16 2.15083 0.00002 0.00068 0.00074 0.00141 2.15225 D17 0.95533 0.00000 0.00007 0.00013 0.00019 0.95552 D18 -1.15833 0.00001 0.00000 0.00017 0.00017 -1.15816 D19 3.09371 0.00000 0.00013 0.00018 0.00031 3.09402 D20 3.10886 -0.00001 -0.00012 -0.00007 -0.00018 3.10867 D21 0.99519 0.00000 -0.00019 -0.00002 -0.00021 0.99499 D22 -1.03595 -0.00001 -0.00006 -0.00001 -0.00007 -1.03602 D23 -1.07428 0.00000 0.00000 0.00012 0.00012 -1.07416 D24 3.09524 0.00001 -0.00007 0.00017 0.00009 3.09534 D25 1.06410 0.00000 0.00006 0.00017 0.00023 1.06433 D26 -0.93869 0.00000 0.00016 0.00005 0.00021 -0.93848 D27 3.11067 0.00000 0.00023 -0.00002 0.00021 3.11088 D28 1.08426 0.00001 0.00029 0.00012 0.00042 1.08469 D29 -3.09706 0.00000 0.00013 0.00004 0.00017 -3.09689 D30 0.95230 0.00000 0.00020 -0.00003 0.00016 0.95247 D31 -1.07411 0.00001 0.00026 0.00011 0.00038 -1.07373 D32 1.07147 -0.00001 0.00013 -0.00010 0.00003 1.07150 D33 -1.16235 -0.00001 0.00020 -0.00018 0.00002 -1.16233 D34 3.09443 0.00000 0.00026 -0.00003 0.00024 3.09466 D35 -0.95558 0.00000 -0.00004 0.00001 -0.00004 -0.95562 D36 1.15805 -0.00001 0.00004 -0.00005 -0.00001 1.15805 D37 -3.09399 0.00000 -0.00010 -0.00005 -0.00015 -3.09413 D38 -3.10905 0.00001 0.00014 0.00015 0.00029 -3.10876 D39 -0.99541 0.00000 0.00023 0.00009 0.00032 -0.99509 D40 1.03573 0.00001 0.00009 0.00009 0.00019 1.03591 D41 1.07409 0.00000 0.00001 0.00000 0.00001 1.07409 D42 -3.09546 -0.00001 0.00010 -0.00006 0.00004 -3.09543 D43 -1.06432 0.00000 -0.00004 -0.00006 -0.00010 -1.06442 D44 0.93833 0.00001 -0.00001 -0.00002 -0.00002 0.93831 D45 -3.11091 0.00000 -0.00017 0.00004 -0.00013 -3.11104 D46 -1.08462 -0.00001 -0.00018 -0.00005 -0.00024 -1.08486 D47 3.09679 0.00000 -0.00002 0.00000 -0.00002 3.09676 D48 -0.95245 0.00000 -0.00019 0.00005 -0.00013 -0.95259 D49 1.07383 -0.00001 -0.00020 -0.00004 -0.00025 1.07359 D50 -1.07177 0.00001 0.00000 0.00012 0.00012 -1.07164 D51 1.16218 0.00000 -0.00016 0.00017 0.00001 1.16219 D52 -3.09472 0.00000 -0.00017 0.00008 -0.00010 -3.09482 D53 0.00016 0.00000 -0.00002 -0.00007 -0.00009 0.00007 D54 -2.10246 -0.00001 -0.00015 -0.00004 -0.00019 -2.10266 D55 2.13361 0.00001 0.00005 -0.00006 -0.00001 2.13360 D56 2.10284 0.00001 0.00010 -0.00010 0.00000 2.10283 D57 0.00021 0.00000 -0.00003 -0.00007 -0.00010 0.00011 D58 -2.04690 0.00001 0.00017 -0.00009 0.00008 -2.04682 D59 -2.13326 -0.00001 -0.00010 -0.00008 -0.00018 -2.13344 D60 2.04730 -0.00002 -0.00023 -0.00005 -0.00028 2.04702 D61 0.00018 0.00000 -0.00003 -0.00007 -0.00009 0.00009 D62 0.00024 0.00000 -0.00009 -0.00003 -0.00012 0.00011 D63 -2.21233 0.00001 0.00012 0.00001 0.00013 -2.21219 D64 2.09603 0.00002 0.00032 -0.00002 0.00029 2.09633 D65 2.21271 -0.00001 -0.00024 -0.00005 -0.00029 2.21242 D66 0.00015 0.00000 -0.00002 -0.00001 -0.00003 0.00011 D67 -1.97468 0.00001 0.00017 -0.00004 0.00012 -1.97456 D68 -2.09543 -0.00003 -0.00051 -0.00009 -0.00060 -2.09603 D69 1.97519 -0.00001 -0.00029 -0.00005 -0.00034 1.97485 D70 0.00037 0.00000 -0.00010 -0.00008 -0.00018 0.00018 D71 -1.81412 0.00001 0.00060 -0.00021 0.00038 -1.81374 D72 0.25846 0.00001 0.00082 -0.00018 0.00064 0.25910 D73 2.35764 0.00001 0.00069 -0.00009 0.00060 2.35824 D74 1.81362 -0.00001 -0.00043 0.00028 -0.00015 1.81347 D75 -0.25907 -0.00001 -0.00064 0.00031 -0.00033 -0.25940 D76 -2.35819 -0.00001 -0.00050 0.00018 -0.00032 -2.35851 D77 -0.42480 0.00000 -0.00116 0.00038 -0.00078 -0.42558 D78 1.64554 -0.00003 -0.00132 0.00031 -0.00101 1.64453 D79 -2.42430 0.00002 -0.00103 0.00054 -0.00050 -2.42480 D80 0.42505 0.00000 0.00108 -0.00043 0.00066 0.42571 D81 -1.64517 0.00002 0.00117 -0.00036 0.00081 -1.64436 D82 2.42458 -0.00002 0.00098 -0.00061 0.00038 2.42496 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002370 0.001800 NO RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-3.374197D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961886 3.373864 -1.680292 2 6 0 -2.986175 4.051182 -0.522745 3 1 0 -2.129462 4.371626 0.048067 4 1 0 -2.082039 3.049112 -2.212153 5 6 0 -4.326405 3.058320 -2.256272 6 1 0 -4.259165 2.510708 -3.216186 7 6 0 -4.373578 4.373535 -0.008489 8 1 0 -4.346403 4.942941 0.940655 9 6 0 -5.103448 2.244849 -1.183516 10 6 0 -5.131410 3.025729 0.151137 11 1 0 -4.612753 1.265314 -1.043604 12 1 0 -6.126800 2.028687 -1.532961 13 1 0 -4.654455 2.432713 0.951571 14 1 0 -6.168930 3.205554 0.478684 15 6 0 -5.113931 4.384155 -2.442482 16 6 0 -5.142233 5.171122 -1.097373 17 1 0 -6.110651 4.215548 -2.891244 18 1 0 -6.155461 5.461179 -0.761949 19 8 0 -4.457514 5.267561 -3.377467 20 8 0 -4.499570 6.431040 -1.389080 21 6 0 -3.801761 6.318503 -2.643501 22 1 0 -2.752712 6.045633 -2.461694 23 1 0 -3.967403 7.254063 -3.194405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341367 0.000000 3 H 2.162333 1.078178 0.000000 4 H 1.078179 2.162338 2.619139 0.000000 5 C 1.514343 2.405641 3.444026 2.244819 0.000000 6 H 2.187908 3.353831 4.319027 2.457201 1.107174 7 C 2.405648 1.514351 2.244830 3.444036 2.604716 8 H 3.353842 2.187920 2.457222 4.319043 3.711138 9 C 2.471387 2.860473 3.858053 3.291481 1.554457 10 C 2.860449 2.471377 3.291467 3.858025 2.538645 11 H 2.752584 3.267738 4.124034 3.309374 2.183444 12 H 3.442076 3.869696 4.895684 4.226424 2.196530 13 H 3.267607 2.752491 3.309274 4.123884 3.284700 14 H 3.869708 3.442075 4.226400 4.895688 3.300994 15 C 2.496582 2.885066 3.887164 3.320807 1.553290 16 C 2.885108 2.496607 3.320846 3.887216 2.544122 17 H 3.477004 3.924175 4.951139 4.248700 2.219437 18 H 3.924177 3.477022 4.248756 4.951154 3.369300 19 O 2.950152 3.434218 4.237548 3.452876 2.480931 20 O 3.434473 2.950360 3.453113 4.237846 3.486725 21 C 3.209994 3.209911 3.719066 3.719196 3.324754 22 H 2.791540 2.791391 3.080527 3.080781 3.382714 23 H 4.284804 4.284743 4.711698 4.711797 4.314306 6 7 8 9 10 6 H 0.000000 7 C 3.711136 0.000000 8 H 4.816918 1.107175 0.000000 9 C 2.217035 2.538642 3.516379 0.000000 10 C 3.516379 1.554468 2.217042 1.546562 0.000000 11 H 2.529060 3.284769 4.187263 1.104467 2.189857 12 H 2.560010 3.300926 4.216808 1.102763 2.195696 13 H 4.187187 2.183437 2.529083 2.189859 1.104467 14 H 4.216880 2.196544 2.559988 2.195704 1.102757 15 C 2.199783 2.544121 3.513824 2.482284 2.927881 16 C 3.513827 1.553268 2.199766 2.927797 2.482258 17 H 2.537729 3.369371 4.280786 2.795433 3.410377 18 H 4.280712 2.219410 2.537741 3.410165 2.795322 19 O 2.768681 3.486594 4.331732 3.790441 4.234501 20 O 4.331872 2.480974 2.768676 4.234515 3.790466 21 C 3.877691 3.324629 3.877497 4.518916 4.518886 22 H 3.915910 3.382504 3.915580 4.648189 4.648109 23 H 4.752369 4.314218 4.752226 5.516022 5.516011 11 12 13 14 15 11 H 0.000000 12 H 1.764808 0.000000 13 H 2.311986 2.916150 0.000000 14 H 2.916090 2.330989 1.764807 0.000000 15 C 3.454737 2.720545 3.941933 3.321947 0.000000 16 C 3.941900 3.321748 3.454704 2.720574 1.558664 17 H 3.789638 2.574405 4.479535 3.518509 1.106014 18 H 4.479349 3.518137 3.789562 2.574334 2.251434 19 O 4.635623 4.083996 5.178390 4.695819 1.444122 20 O 5.178503 4.695668 4.635651 4.084001 2.382610 21 C 5.362098 5.004161 5.361995 5.004196 2.346039 22 H 5.321860 5.327558 5.321673 5.327516 2.887254 23 H 6.395900 5.893043 6.395825 5.893109 3.180611 16 17 18 19 20 16 C 0.000000 17 H 2.251428 0.000000 18 H 1.106017 2.467286 0.000000 19 O 2.382639 2.018912 3.124331 0.000000 20 O 1.444127 3.124177 2.018886 2.304156 0.000000 21 C 2.346030 3.132853 3.132913 1.439860 1.439852 22 H 2.887205 3.848309 3.848302 2.085758 2.085798 23 H 3.180631 3.730682 3.730801 2.054242 2.054207 21 22 23 21 C 0.000000 22 H 1.099097 0.000000 23 H 1.098274 1.863502 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 0.601033 0.670876 1.469664 2 6 0 0.600959 -0.670491 1.469835 3 1 0 0.523308 -1.309259 2.334944 4 1 0 0.523441 1.309879 2.334606 5 6 0 0.724069 1.302367 0.098783 6 1 0 0.707202 2.408474 0.144364 7 6 0 0.723955 -1.302349 0.099110 8 1 0 0.706995 -2.408444 0.144968 9 6 0 2.040225 0.773155 -0.536830 10 6 0 2.040194 -0.773407 -0.536584 11 1 0 2.901765 1.155940 0.038558 12 1 0 2.156209 1.165196 -1.561006 13 1 0 2.901656 -1.156046 0.039018 14 1 0 2.156253 -1.165793 -1.560614 15 6 0 -0.427795 0.779272 -0.802489 16 6 0 -0.427788 -0.779393 -0.802360 17 1 0 -0.405150 1.233496 -1.810673 18 1 0 -0.405025 -1.233790 -1.810466 19 8 0 -1.722683 1.152079 -0.283099 20 8 0 -1.722785 -1.152077 -0.283138 21 6 0 -2.325855 0.000013 0.335061 22 1 0 -2.108094 0.000026 1.412371 23 1 0 -3.388786 0.000038 0.058683 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269921 1.1689119 1.0614936 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0161331864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000117 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.114057318294 A.U. after 8 cycles NFock= 7 Conv=0.82D-08 -V/T= 0.9970 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 0.000016045 0.000000342 0.000007802 2 6 0.000013340 -0.000005448 -0.000001497 3 1 0.000000454 0.000005910 -0.000000668 4 1 0.000001342 0.000003601 -0.000003950 5 6 -0.000009558 -0.000011249 -0.000025916 6 1 -0.000007894 0.000014441 0.000009032 7 6 -0.000005225 0.000009286 0.000027242 8 1 -0.000006209 -0.000001486 -0.000017895 9 6 -0.000011496 -0.000010800 0.000009481 10 6 -0.000004676 -0.000010507 0.000003957 11 1 -0.000000055 0.000009340 0.000010324 12 1 0.000005152 0.000008177 0.000011118 13 1 -0.000000538 -0.000005409 -0.000012980 14 1 0.000003836 -0.000005152 -0.000012705 15 6 0.000029154 -0.000003440 -0.000021046 16 6 0.000023185 0.000029440 0.000002495 17 1 -0.000019400 -0.000012444 -0.000010416 18 1 -0.000020738 0.000002116 0.000014740 19 8 -0.000037035 -0.000030961 -0.000006306 20 8 -0.000031331 -0.000016293 0.000033693 21 6 0.000104274 0.000073504 -0.000041724 22 1 -0.000032717 -0.000011696 0.000008732 23 1 -0.000009910 -0.000031272 0.000016486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104274 RMS 0.000022119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042339 RMS 0.000008835 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 11 12 13 14 15 16 17 DE= -3.83D-07 DEPred=-3.37D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.90D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00380 0.00653 0.00719 0.01350 0.01390 Eigenvalues --- 0.01654 0.01921 0.02650 0.03254 0.03641 Eigenvalues --- 0.04051 0.04444 0.04462 0.04644 0.04803 Eigenvalues --- 0.04896 0.04992 0.05849 0.06421 0.06981 Eigenvalues --- 0.07664 0.07740 0.07861 0.08391 0.08554 Eigenvalues --- 0.09012 0.09202 0.09569 0.10351 0.11320 Eigenvalues --- 0.12281 0.12584 0.12788 0.15772 0.16000 Eigenvalues --- 0.16766 0.18412 0.19890 0.24867 0.24975 Eigenvalues --- 0.25813 0.26359 0.26617 0.27544 0.29364 Eigenvalues --- 0.32369 0.32921 0.36298 0.36767 0.37211 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37278 0.37839 0.38065 0.39674 0.43951 Eigenvalues --- 0.51497 0.57054 1.28819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.76241054D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01660 0.00252 -0.03088 -0.00054 0.01230 Iteration 1 RMS(Cart)= 0.00019483 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53482 0.00000 -0.00001 0.00002 0.00001 2.53483 R2 2.03746 0.00000 0.00000 0.00001 0.00001 2.03747 R3 2.86169 0.00002 0.00000 0.00008 0.00008 2.86177 R4 2.03746 0.00000 0.00000 0.00001 0.00001 2.03747 R5 2.86171 0.00001 0.00000 0.00006 0.00006 2.86177 R6 2.09225 -0.00002 -0.00005 -0.00002 -0.00007 2.09219 R7 2.93750 0.00001 0.00001 0.00006 0.00006 2.93756 R8 2.93529 -0.00001 -0.00002 -0.00001 -0.00002 2.93527 R9 2.09226 -0.00002 -0.00005 -0.00002 -0.00007 2.09219 R10 2.93752 0.00001 0.00000 0.00005 0.00005 2.93757 R11 2.93525 0.00000 -0.00001 0.00002 0.00001 2.93526 R12 2.92258 -0.00002 -0.00008 0.00003 -0.00005 2.92253 R13 2.08714 -0.00001 -0.00003 0.00000 -0.00003 2.08711 R14 2.08392 -0.00001 -0.00003 0.00000 -0.00003 2.08389 R15 2.08714 -0.00001 -0.00003 0.00000 -0.00003 2.08711 R16 2.08391 -0.00001 -0.00003 0.00000 -0.00003 2.08388 R17 2.94545 0.00002 0.00000 0.00009 0.00009 2.94554 R18 2.09006 0.00002 0.00005 0.00006 0.00011 2.09017 R19 2.72899 -0.00001 -0.00001 -0.00004 -0.00005 2.72894 R20 2.09007 0.00002 0.00005 0.00006 0.00011 2.09018 R21 2.72900 -0.00001 -0.00003 -0.00005 -0.00008 2.72892 R22 2.72094 0.00004 -0.00001 0.00009 0.00008 2.72102 R23 2.72093 0.00004 0.00006 0.00008 0.00014 2.72106 R24 2.07699 -0.00003 0.00000 -0.00008 -0.00008 2.07691 R25 2.07544 -0.00003 -0.00007 -0.00008 -0.00015 2.07529 A1 2.20503 0.00000 -0.00001 0.00002 0.00001 2.20504 A2 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A3 2.07707 0.00000 0.00001 -0.00002 -0.00001 2.07707 A4 2.20503 0.00000 -0.00001 0.00003 0.00002 2.20504 A5 2.00108 0.00000 0.00000 0.00000 0.00000 2.00107 A6 2.07708 0.00000 0.00001 -0.00002 -0.00001 2.07707 A7 1.95854 0.00000 0.00000 0.00004 0.00004 1.95858 A8 1.87233 0.00000 -0.00006 0.00002 -0.00004 1.87229 A9 1.90137 0.00000 0.00007 -0.00004 0.00003 1.90140 A10 1.94965 0.00000 0.00002 0.00002 0.00004 1.94969 A11 1.92733 -0.00001 -0.00001 -0.00006 -0.00007 1.92726 A12 1.85040 0.00000 -0.00002 0.00002 0.00000 1.85040 A13 1.95854 0.00000 0.00000 0.00003 0.00003 1.95857 A14 1.87230 0.00000 -0.00005 0.00003 -0.00002 1.87228 A15 1.90141 0.00000 0.00006 -0.00005 0.00001 1.90141 A16 1.94964 0.00000 0.00002 0.00002 0.00004 1.94969 A17 1.92734 0.00000 -0.00001 -0.00006 -0.00007 1.92726 A18 1.85038 0.00000 -0.00001 0.00003 0.00002 1.85040 A19 1.91810 0.00000 0.00001 0.00000 0.00001 1.91811 A20 1.90652 0.00000 0.00002 0.00003 0.00005 1.90658 A21 1.92600 0.00000 0.00001 0.00003 0.00004 1.92604 A22 1.92465 -0.00001 -0.00005 -0.00004 -0.00009 1.92456 A23 1.93441 -0.00001 -0.00001 -0.00006 -0.00007 1.93435 A24 1.85312 0.00000 0.00001 0.00005 0.00005 1.85317 A25 1.91809 0.00001 0.00001 0.00000 0.00002 1.91811 A26 1.90650 0.00000 0.00002 0.00005 0.00007 1.90657 A27 1.92601 0.00000 0.00001 0.00002 0.00003 1.92604 A28 1.92465 -0.00001 -0.00005 -0.00004 -0.00009 1.92456 A29 1.93443 -0.00001 -0.00001 -0.00007 -0.00008 1.93435 A30 1.85312 0.00000 0.00001 0.00004 0.00005 1.85317 A31 1.91422 0.00000 0.00001 0.00000 0.00000 1.91423 A32 1.95565 0.00000 -0.00005 -0.00002 -0.00007 1.95557 A33 1.94906 0.00000 0.00010 -0.00001 0.00009 1.94915 A34 1.99409 0.00000 0.00004 0.00000 0.00004 1.99412 A35 1.83188 0.00000 -0.00006 0.00000 -0.00005 1.83183 A36 1.81335 0.00000 -0.00004 0.00004 0.00000 1.81335 A37 1.91424 0.00000 -0.00001 -0.00001 -0.00001 1.91423 A38 1.95563 0.00000 -0.00005 -0.00003 -0.00008 1.95556 A39 1.94913 0.00000 0.00009 -0.00002 0.00007 1.94919 A40 1.99409 0.00000 0.00004 -0.00001 0.00003 1.99412 A41 1.83185 0.00001 -0.00004 0.00002 -0.00002 1.83182 A42 1.81331 0.00000 -0.00002 0.00005 0.00003 1.81334 A43 1.90019 0.00000 -0.00004 0.00000 -0.00002 1.90017 A44 1.90019 0.00000 -0.00005 0.00001 -0.00003 1.90016 A45 1.85504 -0.00002 -0.00020 -0.00001 -0.00020 1.85484 A46 1.91538 0.00000 0.00005 -0.00002 0.00003 1.91541 A47 1.87274 0.00000 0.00006 -0.00008 -0.00002 1.87272 A48 1.91544 0.00000 0.00000 -0.00003 -0.00003 1.91541 A49 1.87270 0.00000 0.00005 -0.00007 -0.00002 1.87268 A50 2.02463 0.00002 0.00002 0.00019 0.00021 2.02484 D1 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 D2 -3.14158 0.00000 0.00001 -0.00017 -0.00016 3.14144 D3 3.14159 0.00000 -0.00001 0.00017 0.00016 -3.14144 D4 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D5 3.12913 0.00000 -0.00002 -0.00003 -0.00005 3.12908 D6 -1.00638 0.00000 -0.00003 0.00003 0.00000 -1.00638 D7 0.98937 0.00000 -0.00005 0.00005 0.00000 0.98937 D8 -0.01245 0.00000 -0.00003 0.00011 0.00008 -0.01237 D9 2.13522 0.00000 -0.00004 0.00017 0.00013 2.13535 D10 -2.15221 0.00000 -0.00007 0.00019 0.00013 -2.15208 D11 -3.12916 0.00000 0.00002 0.00005 0.00008 -3.12908 D12 1.00637 0.00000 0.00003 -0.00001 0.00002 1.00639 D13 -0.98937 0.00000 0.00004 -0.00004 0.00001 -0.98936 D14 0.01246 0.00000 0.00003 -0.00012 -0.00009 0.01237 D15 -2.13520 0.00000 0.00004 -0.00018 -0.00014 -2.13534 D16 2.15225 0.00000 0.00005 -0.00021 -0.00016 2.15209 D17 0.95552 0.00000 0.00005 -0.00001 0.00004 0.95556 D18 -1.15816 0.00000 0.00008 0.00002 0.00011 -1.15806 D19 3.09402 -0.00001 0.00005 -0.00007 -0.00001 3.09400 D20 3.10867 0.00000 0.00002 0.00006 0.00009 3.10876 D21 0.99499 0.00001 0.00006 0.00009 0.00016 0.99514 D22 -1.03602 0.00000 0.00003 0.00000 0.00003 -1.03598 D23 -1.07416 0.00000 0.00001 0.00002 0.00002 -1.07414 D24 3.09534 0.00000 0.00004 0.00005 0.00009 3.09543 D25 1.06433 0.00000 0.00001 -0.00004 -0.00003 1.06430 D26 -0.93848 0.00000 0.00007 0.00000 0.00006 -0.93842 D27 3.11088 0.00000 0.00004 0.00002 0.00007 3.11095 D28 1.08469 0.00000 0.00006 0.00000 0.00006 1.08474 D29 -3.09689 0.00000 0.00003 0.00002 0.00004 -3.09685 D30 0.95247 0.00000 0.00001 0.00004 0.00005 0.95251 D31 -1.07373 0.00000 0.00002 0.00001 0.00003 -1.07369 D32 1.07150 -0.00001 0.00002 0.00002 0.00004 1.07153 D33 -1.16233 0.00000 0.00000 0.00004 0.00004 -1.16229 D34 3.09466 0.00000 0.00001 0.00001 0.00003 3.09469 D35 -0.95562 0.00000 -0.00002 0.00002 0.00001 -0.95561 D36 1.15805 0.00000 -0.00005 0.00000 -0.00005 1.15800 D37 -3.09413 0.00001 -0.00002 0.00010 0.00007 -3.09406 D38 -3.10876 0.00000 0.00000 -0.00004 -0.00004 -3.10880 D39 -0.99509 -0.00001 -0.00003 -0.00006 -0.00009 -0.99519 D40 1.03591 0.00000 0.00000 0.00003 0.00003 1.03594 D41 1.07409 0.00000 0.00002 -0.00001 0.00001 1.07410 D42 -3.09543 -0.00001 -0.00002 -0.00003 -0.00004 -3.09547 D43 -1.06442 0.00000 0.00001 0.00007 0.00008 -1.06434 D44 0.93831 0.00000 -0.00002 0.00007 0.00005 0.93837 D45 -3.11104 0.00000 -0.00001 0.00003 0.00002 -3.11102 D46 -1.08486 0.00000 -0.00001 0.00007 0.00005 -1.08481 D47 3.09676 0.00000 0.00001 0.00003 0.00005 3.09681 D48 -0.95259 0.00000 0.00002 -0.00001 0.00001 -0.95258 D49 1.07359 0.00000 0.00002 0.00003 0.00005 1.07363 D50 -1.07164 0.00001 0.00002 0.00005 0.00007 -1.07157 D51 1.16219 0.00000 0.00003 0.00001 0.00003 1.16222 D52 -3.09482 0.00000 0.00003 0.00004 0.00007 -3.09475 D53 0.00007 0.00000 -0.00002 -0.00002 -0.00004 0.00003 D54 -2.10266 0.00000 -0.00003 -0.00005 -0.00008 -2.10273 D55 2.13360 0.00000 0.00000 -0.00004 -0.00004 2.13356 D56 2.10283 0.00000 -0.00002 0.00000 -0.00002 2.10281 D57 0.00011 0.00000 -0.00002 -0.00004 -0.00006 0.00004 D58 -2.04682 0.00000 0.00000 -0.00002 -0.00002 -2.04685 D59 -2.13344 0.00000 -0.00004 -0.00001 -0.00005 -2.13349 D60 2.04702 0.00000 -0.00004 -0.00005 -0.00009 2.04693 D61 0.00009 0.00000 -0.00002 -0.00003 -0.00005 0.00004 D62 0.00011 0.00000 -0.00003 -0.00004 -0.00008 0.00003 D63 -2.21219 0.00000 0.00001 0.00000 0.00002 -2.21218 D64 2.09633 0.00000 0.00004 -0.00006 -0.00002 2.09630 D65 2.21242 0.00000 -0.00007 -0.00008 -0.00014 2.21227 D66 0.00011 0.00000 -0.00002 -0.00003 -0.00005 0.00006 D67 -1.97456 -0.00001 0.00001 -0.00010 -0.00009 -1.97464 D68 -2.09603 0.00000 -0.00013 -0.00003 -0.00016 -2.09619 D69 1.97485 0.00001 -0.00008 0.00002 -0.00006 1.97479 D70 0.00018 0.00000 -0.00005 -0.00005 -0.00010 0.00008 D71 -1.81374 0.00001 0.00046 0.00002 0.00048 -1.81326 D72 0.25910 0.00001 0.00048 0.00002 0.00050 0.25960 D73 2.35824 0.00001 0.00049 0.00003 0.00052 2.35875 D74 1.81347 0.00000 -0.00038 0.00006 -0.00032 1.81315 D75 -0.25940 0.00000 -0.00040 0.00007 -0.00032 -0.25973 D76 -2.35851 -0.00001 -0.00041 0.00005 -0.00036 -2.35887 D77 -0.42558 0.00000 -0.00071 0.00003 -0.00068 -0.42626 D78 1.64453 -0.00002 -0.00081 -0.00002 -0.00082 1.64371 D79 -2.42480 0.00001 -0.00070 0.00015 -0.00055 -2.42536 D80 0.42571 0.00000 0.00068 -0.00007 0.00061 0.42632 D81 -1.64436 0.00001 0.00074 -0.00003 0.00071 -1.64365 D82 2.42496 -0.00001 0.00068 -0.00020 0.00048 2.42544 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001401 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-4.661652D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0782 -DE/DX = 0.0 ! ! R3 R(1,5) 1.5143 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0782 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5144 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1072 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5545 -DE/DX = 0.0 ! ! R8 R(5,15) 1.5533 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1072 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5545 -DE/DX = 0.0 ! ! R11 R(7,16) 1.5533 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5466 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1045 -DE/DX = 0.0 ! ! R14 R(9,12) 1.1028 -DE/DX = 0.0 ! ! R15 R(10,13) 1.1045 -DE/DX = 0.0 ! ! R16 R(10,14) 1.1028 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5587 -DE/DX = 0.0 ! ! R18 R(15,17) 1.106 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4441 -DE/DX = 0.0 ! ! R20 R(16,18) 1.106 -DE/DX = 0.0 ! ! R21 R(16,20) 1.4441 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4399 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4399 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0991 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,4) 126.3391 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.6533 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.0076 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.3387 -DE/DX = 0.0 ! ! A5 A(1,2,7) 114.6533 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.008 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.216 -DE/DX = 0.0 ! ! A8 A(1,5,9) 107.2764 -DE/DX = 0.0 ! ! A9 A(1,5,15) 108.9403 -DE/DX = 0.0 ! ! A10 A(6,5,9) 111.7065 -DE/DX = 0.0 ! ! A11 A(6,5,15) 110.4281 -DE/DX = 0.0 ! ! A12 A(9,5,15) 106.02 -DE/DX = 0.0 ! ! A13 A(2,7,8) 112.2163 -DE/DX = 0.0 ! ! A14 A(2,7,10) 107.2749 -DE/DX = 0.0 ! ! A15 A(2,7,16) 108.9427 -DE/DX = 0.0 ! ! A16 A(8,7,10) 111.7063 -DE/DX = 0.0 ! ! A17 A(8,7,16) 110.4282 -DE/DX = 0.0 ! ! A18 A(10,7,16) 106.019 -DE/DX = 0.0 ! ! A19 A(5,9,10) 109.8992 -DE/DX = 0.0 ! ! A20 A(5,9,11) 109.2357 -DE/DX = 0.0 ! ! A21 A(5,9,12) 110.3515 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.2741 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8337 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.1758 -DE/DX = 0.0 ! ! A25 A(7,10,9) 109.8984 -DE/DX = 0.0 ! ! A26 A(7,10,13) 109.2344 -DE/DX = 0.0 ! ! A27 A(7,10,14) 110.3522 -DE/DX = 0.0 ! ! A28 A(9,10,13) 110.2742 -DE/DX = 0.0 ! ! A29 A(9,10,14) 110.8347 -DE/DX = 0.0 ! ! A30 A(13,10,14) 106.1761 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6768 -DE/DX = 0.0 ! ! A32 A(5,15,17) 112.0504 -DE/DX = 0.0 ! ! A33 A(5,15,19) 111.6729 -DE/DX = 0.0 ! ! A34 A(16,15,17) 114.2527 -DE/DX = 0.0 ! ! A35 A(16,15,19) 104.9591 -DE/DX = 0.0 ! ! A36 A(17,15,19) 103.8974 -DE/DX = 0.0 ! ! A37 A(7,16,15) 109.6779 -DE/DX = 0.0 ! ! A38 A(7,16,18) 112.0496 -DE/DX = 0.0 ! ! A39 A(7,16,20) 111.6769 -DE/DX = 0.0 ! ! A40 A(15,16,18) 114.2529 -DE/DX = 0.0 ! ! A41 A(15,16,20) 104.957 -DE/DX = 0.0 ! ! A42 A(18,16,20) 103.8949 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.8731 -DE/DX = 0.0 ! ! A44 A(16,20,21) 108.8726 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2858 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.743 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.2999 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.7468 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.2977 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0025 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0008 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) 180.0006 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -180.0001 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 179.2859 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -57.6614 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) 56.687 -DE/DX = 0.0 ! ! D8 D(4,1,5,6) -0.7135 -DE/DX = 0.0 ! ! D9 D(4,1,5,9) 122.3392 -DE/DX = 0.0 ! ! D10 D(4,1,5,15) -123.3123 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -179.2876 -DE/DX = 0.0 ! ! D12 D(1,2,7,10) 57.6609 -DE/DX = 0.0 ! ! D13 D(1,2,7,16) -56.6867 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 0.7137 -DE/DX = 0.0 ! ! D15 D(3,2,7,10) -122.3378 -DE/DX = 0.0 ! ! D16 D(3,2,7,16) 123.3146 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 54.7474 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -66.3579 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) 177.2741 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) 178.1139 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 57.0086 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) -59.3593 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -61.545 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) 177.3497 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 60.9818 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -53.7709 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 178.2404 -DE/DX = 0.0 ! ! D28 D(1,5,15,19) 62.1481 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) -177.439 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 54.5723 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) -61.52 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 61.3923 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -66.5964 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) 177.3112 -DE/DX = 0.0 ! ! D35 D(2,7,10,9) -54.7529 -DE/DX = 0.0 ! ! D36 D(2,7,10,13) 66.3512 -DE/DX = 0.0 ! ! D37 D(2,7,10,14) -177.2808 -DE/DX = 0.0 ! ! D38 D(8,7,10,9) -178.1186 -DE/DX = 0.0 ! ! D39 D(8,7,10,13) -57.0145 -DE/DX = 0.0 ! ! D40 D(8,7,10,14) 59.3534 -DE/DX = 0.0 ! ! D41 D(16,7,10,9) 61.541 -DE/DX = 0.0 ! ! D42 D(16,7,10,13) -177.3549 -DE/DX = 0.0 ! ! D43 D(16,7,10,14) -60.987 -DE/DX = 0.0 ! ! D44 D(2,7,16,15) 53.7613 -DE/DX = 0.0 ! ! D45 D(2,7,16,18) -178.2494 -DE/DX = 0.0 ! ! D46 D(2,7,16,20) -62.1581 -DE/DX = 0.0 ! ! D47 D(8,7,16,15) 177.4315 -DE/DX = 0.0 ! ! D48 D(8,7,16,18) -54.5792 -DE/DX = 0.0 ! ! D49 D(8,7,16,20) 61.5121 -DE/DX = 0.0 ! ! D50 D(10,7,16,15) -61.4007 -DE/DX = 0.0 ! ! D51 D(10,7,16,18) 66.5886 -DE/DX = 0.0 ! ! D52 D(10,7,16,20) -177.3201 -DE/DX = 0.0 ! ! D53 D(5,9,10,7) 0.0041 -DE/DX = 0.0 ! ! D54 D(5,9,10,13) -120.4733 -DE/DX = 0.0 ! ! D55 D(5,9,10,14) 122.2463 -DE/DX = 0.0 ! ! D56 D(11,9,10,7) 120.4836 -DE/DX = 0.0 ! ! D57 D(11,9,10,13) 0.0062 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) -117.2743 -DE/DX = 0.0 ! ! D59 D(12,9,10,7) -122.237 -DE/DX = 0.0 ! ! D60 D(12,9,10,13) 117.2856 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) 0.0051 -DE/DX = 0.0 ! ! D62 D(5,15,16,7) 0.0064 -DE/DX = 0.0 ! ! D63 D(5,15,16,18) -126.7493 -DE/DX = 0.0 ! ! D64 D(5,15,16,20) 120.1106 -DE/DX = 0.0 ! ! D65 D(17,15,16,7) 126.7621 -DE/DX = 0.0 ! ! D66 D(17,15,16,18) 0.0064 -DE/DX = 0.0 ! ! D67 D(17,15,16,20) -113.1337 -DE/DX = 0.0 ! ! D68 D(19,15,16,7) -120.0936 -DE/DX = 0.0 ! ! D69 D(19,15,16,18) 113.1506 -DE/DX = 0.0 ! ! D70 D(19,15,16,20) 0.0105 -DE/DX = 0.0 ! ! D71 D(5,15,19,21) -103.9196 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) 14.8453 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 135.1169 -DE/DX = 0.0 ! ! D74 D(7,16,20,21) 103.9043 -DE/DX = 0.0 ! ! D75 D(15,16,20,21) -14.8628 -DE/DX = 0.0 ! ! D76 D(18,16,20,21) -135.1327 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -24.384 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 94.2246 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -138.9309 -DE/DX = 0.0 ! ! D80 D(16,20,21,19) 24.3913 -DE/DX = 0.0 ! ! D81 D(16,20,21,22) -94.2148 -DE/DX = 0.0 ! ! D82 D(16,20,21,23) 138.9397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961886 3.373864 -1.680292 2 6 0 -2.986175 4.051182 -0.522745 3 1 0 -2.129462 4.371626 0.048067 4 1 0 -2.082039 3.049112 -2.212153 5 6 0 -4.326405 3.058320 -2.256272 6 1 0 -4.259165 2.510708 -3.216186 7 6 0 -4.373578 4.373535 -0.008489 8 1 0 -4.346403 4.942941 0.940655 9 6 0 -5.103448 2.244849 -1.183516 10 6 0 -5.131410 3.025729 0.151137 11 1 0 -4.612753 1.265314 -1.043604 12 1 0 -6.126800 2.028687 -1.532961 13 1 0 -4.654455 2.432713 0.951571 14 1 0 -6.168930 3.205554 0.478684 15 6 0 -5.113931 4.384155 -2.442482 16 6 0 -5.142233 5.171122 -1.097373 17 1 0 -6.110651 4.215548 -2.891244 18 1 0 -6.155461 5.461179 -0.761949 19 8 0 -4.457514 5.267561 -3.377467 20 8 0 -4.499570 6.431040 -1.389080 21 6 0 -3.801761 6.318503 -2.643501 22 1 0 -2.752712 6.045633 -2.461694 23 1 0 -3.967403 7.254063 -3.194405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341367 0.000000 3 H 2.162333 1.078178 0.000000 4 H 1.078179 2.162338 2.619139 0.000000 5 C 1.514343 2.405641 3.444026 2.244819 0.000000 6 H 2.187908 3.353831 4.319027 2.457201 1.107174 7 C 2.405648 1.514351 2.244830 3.444036 2.604716 8 H 3.353842 2.187920 2.457222 4.319043 3.711138 9 C 2.471387 2.860473 3.858053 3.291481 1.554457 10 C 2.860449 2.471377 3.291467 3.858025 2.538645 11 H 2.752584 3.267738 4.124034 3.309374 2.183444 12 H 3.442076 3.869696 4.895684 4.226424 2.196530 13 H 3.267607 2.752491 3.309274 4.123884 3.284700 14 H 3.869708 3.442075 4.226400 4.895688 3.300994 15 C 2.496582 2.885066 3.887164 3.320807 1.553290 16 C 2.885108 2.496607 3.320846 3.887216 2.544122 17 H 3.477004 3.924175 4.951139 4.248700 2.219437 18 H 3.924177 3.477022 4.248756 4.951154 3.369300 19 O 2.950152 3.434218 4.237548 3.452876 2.480931 20 O 3.434473 2.950360 3.453113 4.237846 3.486725 21 C 3.209994 3.209911 3.719066 3.719196 3.324754 22 H 2.791540 2.791391 3.080527 3.080781 3.382714 23 H 4.284804 4.284743 4.711698 4.711797 4.314306 6 7 8 9 10 6 H 0.000000 7 C 3.711136 0.000000 8 H 4.816918 1.107175 0.000000 9 C 2.217035 2.538642 3.516379 0.000000 10 C 3.516379 1.554468 2.217042 1.546562 0.000000 11 H 2.529060 3.284769 4.187263 1.104467 2.189857 12 H 2.560010 3.300926 4.216808 1.102763 2.195696 13 H 4.187187 2.183437 2.529083 2.189859 1.104467 14 H 4.216880 2.196544 2.559988 2.195704 1.102757 15 C 2.199783 2.544121 3.513824 2.482284 2.927881 16 C 3.513827 1.553268 2.199766 2.927797 2.482258 17 H 2.537729 3.369371 4.280786 2.795433 3.410377 18 H 4.280712 2.219410 2.537741 3.410165 2.795322 19 O 2.768681 3.486594 4.331732 3.790441 4.234501 20 O 4.331872 2.480974 2.768676 4.234515 3.790466 21 C 3.877691 3.324629 3.877497 4.518916 4.518886 22 H 3.915910 3.382504 3.915580 4.648189 4.648109 23 H 4.752369 4.314218 4.752226 5.516022 5.516011 11 12 13 14 15 11 H 0.000000 12 H 1.764808 0.000000 13 H 2.311986 2.916150 0.000000 14 H 2.916090 2.330989 1.764807 0.000000 15 C 3.454737 2.720545 3.941933 3.321947 0.000000 16 C 3.941900 3.321748 3.454704 2.720574 1.558664 17 H 3.789638 2.574405 4.479535 3.518509 1.106014 18 H 4.479349 3.518137 3.789562 2.574334 2.251434 19 O 4.635623 4.083996 5.178390 4.695819 1.444122 20 O 5.178503 4.695668 4.635651 4.084001 2.382610 21 C 5.362098 5.004161 5.361995 5.004196 2.346039 22 H 5.321860 5.327558 5.321673 5.327516 2.887254 23 H 6.395900 5.893043 6.395825 5.893109 3.180611 16 17 18 19 20 16 C 0.000000 17 H 2.251428 0.000000 18 H 1.106017 2.467286 0.000000 19 O 2.382639 2.018912 3.124331 0.000000 20 O 1.444127 3.124177 2.018886 2.304156 0.000000 21 C 2.346030 3.132853 3.132913 1.439860 1.439852 22 H 2.887205 3.848309 3.848302 2.085758 2.085798 23 H 3.180631 3.730682 3.730801 2.054242 2.054207 21 22 23 21 C 0.000000 22 H 1.099097 0.000000 23 H 1.098274 1.863502 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 0.601033 0.670876 1.469664 2 6 0 0.600959 -0.670491 1.469835 3 1 0 0.523308 -1.309259 2.334944 4 1 0 0.523441 1.309879 2.334606 5 6 0 0.724069 1.302367 0.098783 6 1 0 0.707202 2.408474 0.144364 7 6 0 0.723955 -1.302349 0.099110 8 1 0 0.706995 -2.408444 0.144968 9 6 0 2.040225 0.773155 -0.536830 10 6 0 2.040194 -0.773407 -0.536584 11 1 0 2.901765 1.155940 0.038558 12 1 0 2.156209 1.165196 -1.561006 13 1 0 2.901656 -1.156046 0.039018 14 1 0 2.156253 -1.165793 -1.560614 15 6 0 -0.427795 0.779272 -0.802489 16 6 0 -0.427788 -0.779393 -0.802360 17 1 0 -0.405150 1.233496 -1.810673 18 1 0 -0.405025 -1.233790 -1.810466 19 8 0 -1.722683 1.152079 -0.283099 20 8 0 -1.722785 -1.152077 -0.283138 21 6 0 -2.325855 0.000013 0.335061 22 1 0 -2.108094 0.000026 1.412371 23 1 0 -3.388786 0.000038 0.058683 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269921 1.1689119 1.0614936 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16105 -1.10573 -1.04412 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95219 -0.85737 -0.80249 -0.77611 -0.76452 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63771 -0.61713 -0.58688 Alpha occ. eigenvalues -- -0.55835 -0.53875 -0.51920 -0.51501 -0.50930 Alpha occ. eigenvalues -- -0.48822 -0.48547 -0.47211 -0.46959 -0.44221 Alpha occ. eigenvalues -- -0.41846 -0.41594 -0.38066 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06160 0.08177 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13585 0.14172 0.14836 Alpha virt. eigenvalues -- 0.15501 0.16500 0.17155 0.19035 0.19122 Alpha virt. eigenvalues -- 0.19571 0.20028 0.20334 0.20881 0.20981 Alpha virt. eigenvalues -- 0.21278 0.22444 0.22494 0.22705 0.22742 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16105 -1.10573 -1.04412 -0.96523 -0.96062 1 1 C 1S 0.18602 -0.23411 0.03719 0.40390 0.16686 2 1PX -0.00684 -0.02733 -0.00483 0.00437 0.01032 3 1PY -0.04458 0.05461 0.02883 -0.12997 0.12682 4 1PZ -0.07805 0.07970 -0.02211 0.03198 -0.07903 5 2 C 1S 0.18602 -0.23410 -0.03718 0.40390 -0.16679 6 1PX -0.00683 -0.02733 0.00483 0.00438 -0.01031 7 1PY 0.04456 -0.05459 0.02884 0.12997 0.12686 8 1PZ -0.07807 0.07971 0.02210 0.03195 0.07899 9 3 H 1S 0.04947 -0.06543 -0.01750 0.16288 -0.08314 10 4 H 1S 0.04947 -0.06543 0.01750 0.16288 0.08317 11 5 C 1S 0.23158 -0.27149 0.11090 0.00635 0.43035 12 1PX -0.03474 -0.05162 -0.04111 0.03783 0.01617 13 1PY -0.07906 0.07886 0.00671 -0.02608 0.02832 14 1PZ -0.01067 -0.00225 -0.01359 0.17129 -0.01694 15 6 H 1S 0.07133 -0.08592 0.05447 -0.00647 0.20688 16 7 C 1S 0.23159 -0.27148 -0.11092 0.00635 -0.43034 17 1PX -0.03473 -0.05163 0.04110 0.03783 -0.01620 18 1PY 0.07906 -0.07886 0.00671 0.02612 0.02833 19 1PZ -0.01069 -0.00223 0.01360 0.17129 0.01695 20 8 H 1S 0.07133 -0.08591 -0.05448 -0.00647 -0.20687 21 9 C 1S 0.15629 -0.28654 0.03040 -0.07386 0.22733 22 1PX -0.05714 0.06271 -0.01676 0.01079 -0.07492 23 1PY -0.02725 0.04724 0.01893 0.00835 0.13152 24 1PZ 0.02193 -0.03372 0.00453 0.05658 0.03228 25 10 C 1S 0.15629 -0.28654 -0.03044 -0.07385 -0.22743 26 1PX -0.05714 0.06271 0.01676 0.01079 0.07492 27 1PY 0.02725 -0.04726 0.01892 -0.00834 0.13149 28 1PZ 0.02192 -0.03371 -0.00453 0.05658 -0.03230 29 11 H 1S 0.05381 -0.10960 0.01237 -0.01190 0.10527 30 12 H 1S 0.05795 -0.10701 0.01542 -0.06116 0.10918 31 13 H 1S 0.05382 -0.10960 -0.01239 -0.01190 -0.10531 32 14 H 1S 0.05795 -0.10701 -0.01543 -0.06116 -0.10922 33 15 C 1S 0.33659 -0.04035 0.18839 -0.31557 0.17616 34 1PX -0.05540 -0.18217 -0.11503 0.00633 0.11449 35 1PY -0.06920 -0.00215 0.10425 0.03610 0.10017 36 1PZ 0.08038 -0.00017 0.06242 0.07132 0.02957 37 16 C 1S 0.33660 -0.04034 -0.18839 -0.31558 -0.17611 38 1PX -0.05540 -0.18218 0.11502 0.00632 -0.11450 39 1PY 0.06922 0.00215 0.10424 -0.03609 0.10017 40 1PZ 0.08036 -0.00017 -0.06241 0.07133 -0.02961 41 17 H 1S 0.10632 -0.02226 0.07511 -0.16512 0.08893 42 18 H 1S 0.10632 -0.02227 -0.07511 -0.16513 -0.08891 43 19 O 1S 0.35881 0.34587 0.60369 0.01699 -0.18691 44 1PX 0.08937 -0.01335 0.08226 -0.16415 0.08234 45 1PY -0.16002 -0.13593 -0.07763 -0.05819 0.04050 46 1PZ 0.00509 0.02182 0.00319 0.12185 -0.03366 47 20 O 1S 0.35883 0.34593 -0.60365 0.01702 0.18690 48 1PX 0.08939 -0.01333 -0.08227 -0.16417 -0.08229 49 1PY 0.16001 0.13593 -0.07760 0.05821 0.04048 50 1PZ 0.00511 0.02184 -0.00321 0.12184 0.03362 51 21 C 1S 0.25676 0.27670 0.00002 0.30632 -0.00005 52 1PX 0.12949 0.08080 0.00001 -0.03016 0.00000 53 1PY -0.00001 -0.00002 0.25082 -0.00001 -0.12148 54 1PZ -0.08803 -0.09079 0.00000 0.02289 -0.00001 55 22 H 1S 0.09360 0.08478 0.00001 0.14991 -0.00002 56 23 H 1S 0.07026 0.09626 0.00000 0.14507 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.95219 -0.85737 -0.80249 -0.77611 -0.76452 1 1 C 1S -0.24540 -0.11377 -0.09906 -0.15130 0.31422 2 1PX 0.03839 -0.02950 -0.02630 0.01248 -0.01461 3 1PY 0.07668 0.04378 -0.07191 0.18200 0.22666 4 1PZ -0.01210 -0.05697 0.00626 -0.19077 -0.00007 5 2 C 1S -0.24544 -0.11376 0.09903 -0.15134 -0.31421 6 1PX 0.03838 -0.02951 0.02630 0.01246 0.01463 7 1PY -0.07665 -0.04379 -0.07194 -0.18202 0.22668 8 1PZ -0.01206 -0.05696 -0.00626 -0.19072 0.00003 9 3 H 1S -0.09767 -0.06192 0.06661 -0.09514 -0.22657 10 4 H 1S -0.09765 -0.06192 -0.06663 -0.09510 0.22658 11 5 C 1S -0.02870 0.08349 -0.05503 0.34754 0.09681 12 1PX 0.15371 -0.07564 -0.18665 -0.00999 -0.11884 13 1PY 0.01462 -0.02061 -0.00706 0.12653 0.00994 14 1PZ -0.07426 -0.07176 -0.09441 0.01799 0.23810 15 6 H 1S -0.00804 0.02290 -0.03009 0.22984 0.05670 16 7 C 1S -0.02881 0.08348 0.05505 0.34754 -0.09685 17 1PX 0.15370 -0.07566 0.18664 -0.01000 0.11885 18 1PY -0.01464 0.02060 -0.00705 -0.12653 0.00989 19 1PZ -0.07424 -0.07176 0.09442 0.01798 -0.23810 20 8 H 1S -0.00809 0.02289 0.03010 0.22984 -0.05673 21 9 C 1S 0.40943 -0.14004 -0.21839 -0.11669 -0.30440 22 1PX 0.06024 -0.08870 -0.02114 -0.13980 -0.04024 23 1PY -0.08167 0.03760 -0.11858 0.11917 -0.16060 24 1PZ -0.02962 -0.00901 -0.02731 0.08483 0.06064 25 10 C 1S 0.40937 -0.14008 0.21839 -0.11668 0.30441 26 1PX 0.06026 -0.08870 0.02113 -0.13981 0.04025 27 1PY 0.08169 -0.03758 -0.11859 -0.11914 -0.16060 28 1PZ -0.02965 -0.00900 0.02735 0.08485 -0.06060 29 11 H 1S 0.18769 -0.09832 -0.13924 -0.06782 -0.16870 30 12 H 1S 0.18890 -0.05694 -0.10736 -0.08614 -0.20877 31 13 H 1S 0.18766 -0.09834 0.13924 -0.06781 0.16870 32 14 H 1S 0.18887 -0.05696 0.10736 -0.08613 0.20878 33 15 C 1S -0.20266 0.18220 0.32934 -0.15488 -0.06316 34 1PX 0.01956 0.16868 -0.04337 0.08820 0.00288 35 1PY 0.02346 -0.12973 0.17186 0.18277 -0.03095 36 1PZ -0.01531 -0.03504 -0.03867 0.16138 0.07114 37 16 C 1S -0.20270 0.18221 -0.32932 -0.15485 0.06319 38 1PX 0.01954 0.16868 0.04338 0.08819 -0.00287 39 1PY -0.02344 0.12971 0.17186 -0.18276 -0.03095 40 1PZ -0.01531 -0.03502 0.03866 0.16140 -0.07116 41 17 H 1S -0.07472 0.07424 0.20388 -0.11085 -0.07559 42 18 H 1S -0.07474 0.07423 -0.20387 -0.11083 0.07562 43 19 O 1S 0.05885 -0.34459 -0.11145 0.14485 -0.01161 44 1PX -0.15402 -0.10689 0.28206 -0.02323 -0.02064 45 1PY -0.06570 -0.14234 0.06171 0.10013 -0.00766 46 1PZ 0.08238 0.10659 -0.17235 0.07475 0.04787 47 20 O 1S 0.05887 -0.34460 0.11143 0.14484 0.01159 48 1PX -0.15404 -0.10688 -0.28208 -0.02325 0.02064 49 1PY 0.06572 0.14235 0.06174 -0.10012 -0.00765 50 1PZ 0.08239 0.10658 0.17232 0.07476 -0.04786 51 21 C 1S 0.28348 0.44741 0.00000 -0.03717 0.00002 52 1PX -0.03484 -0.10208 -0.00002 0.00632 -0.00001 53 1PY -0.00001 0.00001 -0.24424 -0.00001 0.02799 54 1PZ -0.01611 0.10590 -0.00002 0.01443 0.00000 55 22 H 1S 0.10583 0.24334 -0.00001 -0.01282 0.00001 56 23 H 1S 0.14254 0.24077 0.00001 -0.02211 0.00002 11 12 13 14 15 O O O O O Eigenvalues -- -0.66413 -0.63923 -0.63771 -0.61713 -0.58688 1 1 C 1S -0.07330 -0.19970 0.00324 0.00728 -0.01679 2 1PX -0.00762 -0.00684 -0.10473 -0.07521 0.06478 3 1PY -0.09204 -0.13715 0.10345 -0.18951 -0.05565 4 1PZ -0.23346 -0.12311 0.13577 0.01727 -0.17519 5 2 C 1S 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0.00000 31 32 33 34 35 31 13 H 1S 0.85861 32 14 H 1S 0.00000 0.86785 33 15 C 1S 0.00000 0.00000 1.12690 34 1PX 0.00000 0.00000 0.00000 0.79786 35 1PY 0.00000 0.00000 0.00000 0.00000 0.96709 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 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0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.86268 42 18 H 1S 0.00000 0.86267 43 19 O 1S 0.00000 0.00000 1.85956 44 1PX 0.00000 0.00000 0.00000 1.39076 45 1PY 0.00000 0.00000 0.00000 0.00000 1.44197 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.79153 47 20 O 1S 0.00000 1.85956 48 1PX 0.00000 0.00000 1.39070 49 1PY 0.00000 0.00000 0.00000 1.44200 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.79154 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12088 52 1PX 0.00000 0.98420 53 1PY 0.00000 0.00000 0.68534 54 1PZ 0.00000 0.00000 0.00000 0.98286 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.88408 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86584 Gross orbital populations: 1 1 1 C 1S 1.11709 2 1PX 1.00855 3 1PY 1.00973 4 1PZ 1.02372 5 2 C 1S 1.11709 6 1PX 1.00857 7 1PY 1.00971 8 1PZ 1.02374 9 3 H 1S 0.85459 10 4 H 1S 0.85459 11 5 C 1S 1.09984 12 1PX 0.96460 13 1PY 1.07684 14 1PZ 0.98123 15 6 H 1S 0.85897 16 7 C 1S 1.09984 17 1PX 0.96460 18 1PY 1.07684 19 1PZ 0.98123 20 8 H 1S 0.85896 21 9 C 1S 1.09420 22 1PX 1.05194 23 1PY 1.00222 24 1PZ 1.12279 25 10 C 1S 1.09420 26 1PX 1.05193 27 1PY 1.00223 28 1PZ 1.12279 29 11 H 1S 0.85861 30 12 H 1S 0.86785 31 13 H 1S 0.85861 32 14 H 1S 0.86785 33 15 C 1S 1.12690 34 1PX 0.79786 35 1PY 0.96709 36 1PZ 1.00727 37 16 C 1S 1.12689 38 1PX 0.79783 39 1PY 0.96711 40 1PZ 1.00728 41 17 H 1S 0.86268 42 18 H 1S 0.86267 43 19 O 1S 1.85956 44 1PX 1.39076 45 1PY 1.44197 46 1PZ 1.79153 47 20 O 1S 1.85956 48 1PX 1.39070 49 1PY 1.44200 50 1PZ 1.79154 51 21 C 1S 1.12088 52 1PX 0.98420 53 1PY 0.68534 54 1PZ 0.98286 55 22 H 1S 0.88408 56 23 H 1S 0.86584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159087 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159114 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854594 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854594 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122508 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858966 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.122511 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858965 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.271149 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.271147 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858615 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867848 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858614 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867848 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899119 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899125 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862682 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862675 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483826 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483813 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773285 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884076 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.865838 Mulliken charges: 1 1 C -0.159087 2 C -0.159114 3 H 0.145406 4 H 0.145406 5 C -0.122508 6 H 0.141034 7 C -0.122511 8 H 0.141035 9 C -0.271149 10 C -0.271147 11 H 0.141385 12 H 0.132152 13 H 0.141386 14 H 0.132152 15 C 0.100881 16 C 0.100875 17 H 0.137318 18 H 0.137325 19 O -0.483826 20 O -0.483813 21 C 0.226715 22 H 0.115924 23 H 0.134162 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013682 2 C -0.013709 5 C 0.018525 7 C 0.018525 9 C 0.002389 10 C 0.002391 15 C 0.238199 16 C 0.238200 19 O -0.483826 20 O -0.483813 21 C 0.476800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2774 Y= -0.0002 Z= -0.0417 Tot= 2.2778 N-N= 3.880161331864D+02 E-N=-6.996301046935D+02 KE=-3.767606700220D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161054 -1.095923 2 O -1.105732 -1.061021 3 O -1.044120 -0.880879 4 O -0.965235 -0.968692 5 O -0.960624 -0.977955 6 O -0.952193 -0.970754 7 O -0.857370 -0.813695 8 O -0.802494 -0.762448 9 O -0.776112 -0.784118 10 O -0.764524 -0.803392 11 O -0.664134 -0.665836 12 O -0.639228 -0.620166 13 O -0.637707 -0.600791 14 O -0.617134 -0.571912 15 O -0.586877 -0.570411 16 O -0.558353 -0.553517 17 O -0.538748 -0.535954 18 O -0.519203 -0.512658 19 O -0.515008 -0.473661 20 O -0.509302 -0.489365 21 O -0.488217 -0.484676 22 O -0.485471 -0.504039 23 O -0.472107 -0.407611 24 O -0.469590 -0.454725 25 O -0.442213 -0.413207 26 O -0.418460 -0.423968 27 O -0.415941 -0.435107 28 O -0.380658 -0.365294 29 O -0.378947 -0.316813 30 O -0.350348 -0.319448 31 V 0.037011 -0.293511 32 V 0.061596 -0.199070 33 V 0.081772 -0.167015 34 V 0.113644 -0.178248 35 V 0.122851 -0.229321 36 V 0.126009 -0.214135 37 V 0.132962 -0.196155 38 V 0.135851 -0.212095 39 V 0.141723 -0.219149 40 V 0.148355 -0.204999 41 V 0.155010 -0.244246 42 V 0.165005 -0.119915 43 V 0.171552 -0.229301 44 V 0.190349 -0.272770 45 V 0.191216 -0.275394 46 V 0.195710 -0.269776 47 V 0.200276 -0.243848 48 V 0.203342 -0.252123 49 V 0.208814 -0.260463 50 V 0.209807 -0.273677 51 V 0.212784 -0.248364 52 V 0.224444 -0.266560 53 V 0.224942 -0.245957 54 V 0.227047 -0.257693 55 V 0.227424 -0.255398 56 V 0.230131 -0.230137 Total kinetic energy from orbitals=-3.767606700220D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C9H12O2|JD2615|26-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.9618856609,3.3738637258,-1.680 2922977|C,-2.9861750987,4.0511820604,-0.5227453453|H,-2.1294618526,4.3 716256423,0.048067216|H,-2.0820390865,3.0491122082,-2.2121532407|C,-4. 3264051899,3.0583195209,-2.2562723019|H,-4.2591649788,2.5107081932,-3. 216185796|C,-4.3735782224,4.3735350546,-0.0084892969|H,-4.3464025201,4 .942940925,0.9406554606|C,-5.1034484815,2.2448491711,-1.1835160052|C,- 5.1314102352,3.0257291823,0.1511374813|H,-4.6127528311,1.2653138126,-1 .0436038792|H,-6.1267998338,2.0286866251,-1.532960856|H,-4.6544549272, 2.4327126119,0.9515706218|H,-6.1689304872,3.2055541995,0.4786840909|C, -5.1139309844,4.3841552122,-2.4424815131|C,-5.1422328621,5.1711219964, -1.0973728933|H,-6.1106507875,4.2155483212,-2.8912443853|H,-6.15546123 89,5.4611791653,-0.7619491779|O,-4.4575140253,5.2675613954,-3.37746686 88|O,-4.4995697479,6.4310401829,-1.3890800491|C,-3.8017608788,6.318502 5776,-2.6435007556|H,-2.7527117563,6.0456333728,-2.4616944168|H,-3.967 4026132,7.2540630633,-3.1944052916||Version=EM64W-G09RevD.01|State=1-A |HF=-0.1140573|RMSD=8.202e-009|RMSF=2.212e-005|Dipole=-0.1083891,-0.76 87624,0.4475835|PG=C01 [X(C9H12O2)]||@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 26 12:03:42 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9618856609,3.3738637258,-1.6802922977 C,0,-2.9861750987,4.0511820604,-0.5227453453 H,0,-2.1294618526,4.3716256423,0.048067216 H,0,-2.0820390865,3.0491122082,-2.2121532407 C,0,-4.3264051899,3.0583195209,-2.2562723019 H,0,-4.2591649788,2.5107081932,-3.216185796 C,0,-4.3735782224,4.3735350546,-0.0084892969 H,0,-4.3464025201,4.942940925,0.9406554606 C,0,-5.1034484815,2.2448491711,-1.1835160052 C,0,-5.1314102352,3.0257291823,0.1511374813 H,0,-4.6127528311,1.2653138126,-1.0436038792 H,0,-6.1267998338,2.0286866251,-1.532960856 H,0,-4.6544549272,2.4327126119,0.9515706218 H,0,-6.1689304872,3.2055541995,0.4786840909 C,0,-5.1139309844,4.3841552122,-2.4424815131 C,0,-5.1422328621,5.1711219964,-1.0973728933 H,0,-6.1106507875,4.2155483212,-2.8912443853 H,0,-6.1554612389,5.4611791653,-0.7619491779 O,0,-4.4575140253,5.2675613954,-3.3774668688 O,0,-4.4995697479,6.4310401829,-1.3890800491 C,0,-3.8017608788,6.3185025776,-2.6435007556 H,0,-2.7527117563,6.0456333728,-2.4616944168 H,0,-3.9674026132,7.2540630633,-3.1944052916 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0782 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5143 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0782 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5144 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1072 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5545 calculate D2E/DX2 analytically ! ! R8 R(5,15) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1072 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5545 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.5533 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5466 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1045 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.1028 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.1045 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.1028 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5587 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.106 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4441 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.106 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.4441 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4399 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4399 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0991 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 126.3391 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.6533 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.0076 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 126.3387 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 114.6533 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 119.008 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.216 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 107.2764 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 108.9403 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 111.7065 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 110.4281 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 106.02 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 112.2163 calculate D2E/DX2 analytically ! ! A14 A(2,7,10) 107.2749 calculate D2E/DX2 analytically ! ! A15 A(2,7,16) 108.9427 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 111.7063 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 110.4282 calculate D2E/DX2 analytically ! ! A18 A(10,7,16) 106.019 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 109.8992 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 109.2357 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 110.3515 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.2741 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.8337 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.1758 calculate D2E/DX2 analytically ! ! A25 A(7,10,9) 109.8984 calculate D2E/DX2 analytically ! ! A26 A(7,10,13) 109.2344 calculate D2E/DX2 analytically ! ! A27 A(7,10,14) 110.3522 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 110.2742 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 110.8347 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 106.1761 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.6768 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 112.0504 calculate D2E/DX2 analytically ! ! A33 A(5,15,19) 111.6729 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 114.2527 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 104.9591 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 103.8974 calculate D2E/DX2 analytically ! ! A37 A(7,16,15) 109.6779 calculate D2E/DX2 analytically ! ! A38 A(7,16,18) 112.0496 calculate D2E/DX2 analytically ! ! A39 A(7,16,20) 111.6769 calculate D2E/DX2 analytically ! ! A40 A(15,16,18) 114.2529 calculate D2E/DX2 analytically ! ! A41 A(15,16,20) 104.957 calculate D2E/DX2 analytically ! ! A42 A(18,16,20) 103.8949 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 108.8731 calculate D2E/DX2 analytically ! ! A44 A(16,20,21) 108.8726 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.2858 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.743 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 107.2999 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.7468 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 107.2977 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0025 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0008 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) -179.9994 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 179.9999 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 0.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 179.2859 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -57.6614 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) 56.687 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,6) -0.7135 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,9) 122.3392 calculate D2E/DX2 analytically ! ! D10 D(4,1,5,15) -123.3123 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -179.2876 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,10) 57.6609 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,16) -56.6867 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 0.7137 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,10) -122.3378 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,16) 123.3146 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 54.7474 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -66.3579 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) 177.2741 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) 178.1139 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 57.0086 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) -59.3593 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -61.545 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) 177.3497 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 60.9818 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -53.7709 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 178.2404 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,19) 62.1481 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) -177.439 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 54.5723 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) -61.52 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 61.3923 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -66.5964 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) 177.3112 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,9) -54.7529 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,13) 66.3512 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,14) -177.2808 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,9) -178.1186 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,13) -57.0145 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,14) 59.3534 calculate D2E/DX2 analytically ! ! D41 D(16,7,10,9) 61.541 calculate D2E/DX2 analytically ! ! D42 D(16,7,10,13) -177.3549 calculate D2E/DX2 analytically ! ! D43 D(16,7,10,14) -60.987 calculate D2E/DX2 analytically ! ! D44 D(2,7,16,15) 53.7613 calculate D2E/DX2 analytically ! ! D45 D(2,7,16,18) -178.2494 calculate D2E/DX2 analytically ! ! D46 D(2,7,16,20) -62.1581 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,15) 177.4315 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,18) -54.5792 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,20) 61.5121 calculate D2E/DX2 analytically ! ! D50 D(10,7,16,15) -61.4007 calculate D2E/DX2 analytically ! ! D51 D(10,7,16,18) 66.5886 calculate D2E/DX2 analytically ! ! D52 D(10,7,16,20) -177.3201 calculate D2E/DX2 analytically ! ! D53 D(5,9,10,7) 0.0041 calculate D2E/DX2 analytically ! ! D54 D(5,9,10,13) -120.4733 calculate D2E/DX2 analytically ! ! D55 D(5,9,10,14) 122.2463 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,7) 120.4836 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,13) 0.0062 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) -117.2743 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,7) -122.237 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,13) 117.2856 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) 0.0051 calculate D2E/DX2 analytically ! ! D62 D(5,15,16,7) 0.0064 calculate D2E/DX2 analytically ! ! D63 D(5,15,16,18) -126.7493 calculate D2E/DX2 analytically ! ! D64 D(5,15,16,20) 120.1106 calculate D2E/DX2 analytically ! ! D65 D(17,15,16,7) 126.7621 calculate D2E/DX2 analytically ! ! D66 D(17,15,16,18) 0.0064 calculate D2E/DX2 analytically ! ! D67 D(17,15,16,20) -113.1337 calculate D2E/DX2 analytically ! ! D68 D(19,15,16,7) -120.0936 calculate D2E/DX2 analytically ! ! D69 D(19,15,16,18) 113.1506 calculate D2E/DX2 analytically ! ! D70 D(19,15,16,20) 0.0105 calculate D2E/DX2 analytically ! ! D71 D(5,15,19,21) -103.9196 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) 14.8453 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 135.1169 calculate D2E/DX2 analytically ! ! D74 D(7,16,20,21) 103.9043 calculate D2E/DX2 analytically ! ! D75 D(15,16,20,21) -14.8628 calculate D2E/DX2 analytically ! ! D76 D(18,16,20,21) -135.1327 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -24.384 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 94.2246 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -138.9309 calculate D2E/DX2 analytically ! ! D80 D(16,20,21,19) 24.3913 calculate D2E/DX2 analytically ! ! D81 D(16,20,21,22) -94.2148 calculate D2E/DX2 analytically ! ! D82 D(16,20,21,23) 138.9397 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 -2.961886 3.373864 -1.680292 2 6 0 -2.986175 4.051182 -0.522745 3 1 0 -2.129462 4.371626 0.048067 4 1 0 -2.082039 3.049112 -2.212153 5 6 0 -4.326405 3.058320 -2.256272 6 1 0 -4.259165 2.510708 -3.216186 7 6 0 -4.373578 4.373535 -0.008489 8 1 0 -4.346403 4.942941 0.940655 9 6 0 -5.103448 2.244849 -1.183516 10 6 0 -5.131410 3.025729 0.151137 11 1 0 -4.612753 1.265314 -1.043604 12 1 0 -6.126800 2.028687 -1.532961 13 1 0 -4.654455 2.432713 0.951571 14 1 0 -6.168930 3.205554 0.478684 15 6 0 -5.113931 4.384155 -2.442482 16 6 0 -5.142233 5.171122 -1.097373 17 1 0 -6.110651 4.215548 -2.891244 18 1 0 -6.155461 5.461179 -0.761949 19 8 0 -4.457514 5.267561 -3.377467 20 8 0 -4.499570 6.431040 -1.389080 21 6 0 -3.801761 6.318503 -2.643501 22 1 0 -2.752712 6.045633 -2.461694 23 1 0 -3.967403 7.254063 -3.194405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341367 0.000000 3 H 2.162333 1.078178 0.000000 4 H 1.078179 2.162338 2.619139 0.000000 5 C 1.514343 2.405641 3.444026 2.244819 0.000000 6 H 2.187908 3.353831 4.319027 2.457201 1.107174 7 C 2.405648 1.514351 2.244830 3.444036 2.604716 8 H 3.353842 2.187920 2.457222 4.319043 3.711138 9 C 2.471387 2.860473 3.858053 3.291481 1.554457 10 C 2.860449 2.471377 3.291467 3.858025 2.538645 11 H 2.752584 3.267738 4.124034 3.309374 2.183444 12 H 3.442076 3.869696 4.895684 4.226424 2.196530 13 H 3.267607 2.752491 3.309274 4.123884 3.284700 14 H 3.869708 3.442075 4.226400 4.895688 3.300994 15 C 2.496582 2.885066 3.887164 3.320807 1.553290 16 C 2.885108 2.496607 3.320846 3.887216 2.544122 17 H 3.477004 3.924175 4.951139 4.248700 2.219437 18 H 3.924177 3.477022 4.248756 4.951154 3.369300 19 O 2.950152 3.434218 4.237548 3.452876 2.480931 20 O 3.434473 2.950360 3.453113 4.237846 3.486725 21 C 3.209994 3.209911 3.719066 3.719196 3.324754 22 H 2.791540 2.791391 3.080527 3.080781 3.382714 23 H 4.284804 4.284743 4.711698 4.711797 4.314306 6 7 8 9 10 6 H 0.000000 7 C 3.711136 0.000000 8 H 4.816918 1.107175 0.000000 9 C 2.217035 2.538642 3.516379 0.000000 10 C 3.516379 1.554468 2.217042 1.546562 0.000000 11 H 2.529060 3.284769 4.187263 1.104467 2.189857 12 H 2.560010 3.300926 4.216808 1.102763 2.195696 13 H 4.187187 2.183437 2.529083 2.189859 1.104467 14 H 4.216880 2.196544 2.559988 2.195704 1.102757 15 C 2.199783 2.544121 3.513824 2.482284 2.927881 16 C 3.513827 1.553268 2.199766 2.927797 2.482258 17 H 2.537729 3.369371 4.280786 2.795433 3.410377 18 H 4.280712 2.219410 2.537741 3.410165 2.795322 19 O 2.768681 3.486594 4.331732 3.790441 4.234501 20 O 4.331872 2.480974 2.768676 4.234515 3.790466 21 C 3.877691 3.324629 3.877497 4.518916 4.518886 22 H 3.915910 3.382504 3.915580 4.648189 4.648109 23 H 4.752369 4.314218 4.752226 5.516022 5.516011 11 12 13 14 15 11 H 0.000000 12 H 1.764808 0.000000 13 H 2.311986 2.916150 0.000000 14 H 2.916090 2.330989 1.764807 0.000000 15 C 3.454737 2.720545 3.941933 3.321947 0.000000 16 C 3.941900 3.321748 3.454704 2.720574 1.558664 17 H 3.789638 2.574405 4.479535 3.518509 1.106014 18 H 4.479349 3.518137 3.789562 2.574334 2.251434 19 O 4.635623 4.083996 5.178390 4.695819 1.444122 20 O 5.178503 4.695668 4.635651 4.084001 2.382610 21 C 5.362098 5.004161 5.361995 5.004196 2.346039 22 H 5.321860 5.327558 5.321673 5.327516 2.887254 23 H 6.395900 5.893043 6.395825 5.893109 3.180611 16 17 18 19 20 16 C 0.000000 17 H 2.251428 0.000000 18 H 1.106017 2.467286 0.000000 19 O 2.382639 2.018912 3.124331 0.000000 20 O 1.444127 3.124177 2.018886 2.304156 0.000000 21 C 2.346030 3.132853 3.132913 1.439860 1.439852 22 H 2.887205 3.848309 3.848302 2.085758 2.085798 23 H 3.180631 3.730682 3.730801 2.054242 2.054207 21 22 23 21 C 0.000000 22 H 1.099097 0.000000 23 H 1.098274 1.863502 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 0.601033 0.670876 1.469664 2 6 0 0.600959 -0.670491 1.469835 3 1 0 0.523308 -1.309259 2.334944 4 1 0 0.523441 1.309879 2.334606 5 6 0 0.724069 1.302367 0.098783 6 1 0 0.707202 2.408474 0.144364 7 6 0 0.723955 -1.302349 0.099110 8 1 0 0.706995 -2.408444 0.144968 9 6 0 2.040225 0.773155 -0.536830 10 6 0 2.040194 -0.773407 -0.536584 11 1 0 2.901765 1.155940 0.038558 12 1 0 2.156209 1.165196 -1.561006 13 1 0 2.901656 -1.156046 0.039018 14 1 0 2.156253 -1.165793 -1.560614 15 6 0 -0.427795 0.779272 -0.802489 16 6 0 -0.427788 -0.779393 -0.802360 17 1 0 -0.405150 1.233496 -1.810673 18 1 0 -0.405025 -1.233790 -1.810466 19 8 0 -1.722683 1.152079 -0.283099 20 8 0 -1.722785 -1.152077 -0.283138 21 6 0 -2.325855 0.000013 0.335061 22 1 0 -2.108094 0.000026 1.412371 23 1 0 -3.388786 0.000038 0.058683 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269921 1.1689119 1.0614936 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.135788642236 1.267771641165 2.777263301274 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.135647692092 -1.267044341565 2.777584935230 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 0.988908209350 -2.474141373032 4.412404571588 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 0.989159974909 2.475313312631 4.411765519273 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 1.368291454669 2.461117768427 0.186673184984 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 1.336417423853 4.551355828119 0.272808076355 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 1.368076429530 -2.461082151712 0.187290699582 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.336027597524 -4.551299261891 0.273950559079 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 3.855466058134 1.461051650570 -1.014461323505 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 3.855407248936 -1.461527770756 -1.013997383131 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 5.483541036946 2.184410028440 0.072864655073 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 4.074644768303 2.201900761782 -2.949874729560 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 5.483335539369 -2.184610671143 0.073733166639 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 4.074727245349 -2.203029174311 -2.949132189211 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -0.808415561081 1.472610534311 -1.516484933948 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -0.808402065514 -1.472838427622 -1.516240365035 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -0.765622568969 2.330970303797 -3.421675796251 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.765387193298 -2.331525290690 -3.421285584915 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.255399937120 2.177114054714 -0.534979586793 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.255592220839 -2.177109274329 -0.535053021004 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.395229360726 0.000023762873 0.633174279609 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -3.983721087662 0.000048941825 2.668993918388 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -6.403876911650 0.000072357250 0.110894325552 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0161331864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 4\ENDO_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.114057318293 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.56D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.18D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16105 -1.10573 -1.04412 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95219 -0.85737 -0.80249 -0.77611 -0.76452 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63771 -0.61713 -0.58688 Alpha occ. eigenvalues -- -0.55835 -0.53875 -0.51920 -0.51501 -0.50930 Alpha occ. eigenvalues -- -0.48822 -0.48547 -0.47211 -0.46959 -0.44221 Alpha occ. eigenvalues -- -0.41846 -0.41594 -0.38066 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06160 0.08177 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13585 0.14172 0.14836 Alpha virt. eigenvalues -- 0.15501 0.16500 0.17155 0.19035 0.19122 Alpha virt. eigenvalues -- 0.19571 0.20028 0.20334 0.20881 0.20981 Alpha virt. eigenvalues -- 0.21278 0.22444 0.22494 0.22705 0.22742 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16105 -1.10573 -1.04412 -0.96523 -0.96062 1 1 C 1S 0.18602 -0.23411 0.03719 0.40390 0.16686 2 1PX -0.00684 -0.02733 -0.00483 0.00437 0.01032 3 1PY -0.04458 0.05461 0.02883 -0.12997 0.12682 4 1PZ -0.07805 0.07970 -0.02211 0.03198 -0.07903 5 2 C 1S 0.18602 -0.23410 -0.03718 0.40390 -0.16679 6 1PX -0.00683 -0.02733 0.00483 0.00438 -0.01031 7 1PY 0.04456 -0.05459 0.02884 0.12997 0.12686 8 1PZ -0.07807 0.07971 0.02210 0.03195 0.07899 9 3 H 1S 0.04947 -0.06543 -0.01750 0.16288 -0.08314 10 4 H 1S 0.04947 -0.06543 0.01750 0.16288 0.08317 11 5 C 1S 0.23158 -0.27149 0.11090 0.00635 0.43035 12 1PX -0.03474 -0.05162 -0.04111 0.03783 0.01617 13 1PY -0.07906 0.07886 0.00671 -0.02608 0.02832 14 1PZ -0.01067 -0.00225 -0.01359 0.17129 -0.01694 15 6 H 1S 0.07133 -0.08592 0.05447 -0.00647 0.20688 16 7 C 1S 0.23159 -0.27148 -0.11092 0.00635 -0.43034 17 1PX -0.03473 -0.05163 0.04110 0.03783 -0.01620 18 1PY 0.07906 -0.07886 0.00671 0.02612 0.02833 19 1PZ -0.01069 -0.00223 0.01360 0.17129 0.01695 20 8 H 1S 0.07133 -0.08591 -0.05448 -0.00647 -0.20687 21 9 C 1S 0.15629 -0.28654 0.03040 -0.07386 0.22733 22 1PX -0.05714 0.06271 -0.01676 0.01079 -0.07492 23 1PY -0.02725 0.04724 0.01893 0.00835 0.13152 24 1PZ 0.02193 -0.03372 0.00453 0.05658 0.03228 25 10 C 1S 0.15629 -0.28654 -0.03044 -0.07385 -0.22743 26 1PX -0.05714 0.06271 0.01676 0.01079 0.07492 27 1PY 0.02725 -0.04726 0.01892 -0.00834 0.13149 28 1PZ 0.02192 -0.03371 -0.00453 0.05658 -0.03230 29 11 H 1S 0.05381 -0.10960 0.01237 -0.01190 0.10527 30 12 H 1S 0.05795 -0.10701 0.01542 -0.06116 0.10918 31 13 H 1S 0.05382 -0.10960 -0.01239 -0.01190 -0.10531 32 14 H 1S 0.05795 -0.10701 -0.01543 -0.06116 -0.10922 33 15 C 1S 0.33659 -0.04035 0.18839 -0.31557 0.17616 34 1PX -0.05540 -0.18217 -0.11503 0.00633 0.11449 35 1PY -0.06920 -0.00215 0.10425 0.03610 0.10017 36 1PZ 0.08038 -0.00017 0.06242 0.07132 0.02957 37 16 C 1S 0.33660 -0.04034 -0.18839 -0.31558 -0.17611 38 1PX -0.05540 -0.18218 0.11502 0.00632 -0.11450 39 1PY 0.06922 0.00215 0.10424 -0.03609 0.10017 40 1PZ 0.08036 -0.00017 -0.06241 0.07133 -0.02961 41 17 H 1S 0.10632 -0.02226 0.07511 -0.16512 0.08893 42 18 H 1S 0.10632 -0.02227 -0.07511 -0.16513 -0.08891 43 19 O 1S 0.35881 0.34587 0.60369 0.01699 -0.18691 44 1PX 0.08937 -0.01335 0.08226 -0.16415 0.08234 45 1PY -0.16002 -0.13593 -0.07763 -0.05819 0.04050 46 1PZ 0.00509 0.02182 0.00319 0.12185 -0.03366 47 20 O 1S 0.35883 0.34593 -0.60365 0.01702 0.18690 48 1PX 0.08939 -0.01333 -0.08227 -0.16417 -0.08229 49 1PY 0.16001 0.13593 -0.07760 0.05821 0.04048 50 1PZ 0.00511 0.02184 -0.00321 0.12184 0.03362 51 21 C 1S 0.25676 0.27670 0.00002 0.30632 -0.00005 52 1PX 0.12949 0.08080 0.00001 -0.03016 0.00000 53 1PY -0.00001 -0.00002 0.25082 -0.00001 -0.12148 54 1PZ -0.08803 -0.09079 0.00000 0.02289 -0.00001 55 22 H 1S 0.09360 0.08478 0.00001 0.14991 -0.00002 56 23 H 1S 0.07026 0.09626 0.00000 0.14507 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.95219 -0.85737 -0.80249 -0.77611 -0.76452 1 1 C 1S -0.24540 -0.11377 -0.09906 -0.15130 0.31422 2 1PX 0.03839 -0.02950 -0.02630 0.01248 -0.01461 3 1PY 0.07668 0.04378 -0.07191 0.18200 0.22666 4 1PZ -0.01210 -0.05697 0.00626 -0.19077 -0.00007 5 2 C 1S -0.24544 -0.11376 0.09903 -0.15134 -0.31421 6 1PX 0.03838 -0.02951 0.02630 0.01246 0.01463 7 1PY -0.07665 -0.04379 -0.07194 -0.18202 0.22668 8 1PZ -0.01206 -0.05696 -0.00626 -0.19072 0.00003 9 3 H 1S -0.09767 -0.06192 0.06661 -0.09514 -0.22657 10 4 H 1S -0.09765 -0.06192 -0.06663 -0.09510 0.22658 11 5 C 1S -0.02870 0.08349 -0.05503 0.34754 0.09681 12 1PX 0.15371 -0.07564 -0.18665 -0.00999 -0.11884 13 1PY 0.01462 -0.02061 -0.00706 0.12653 0.00994 14 1PZ -0.07426 -0.07176 -0.09441 0.01799 0.23810 15 6 H 1S -0.00804 0.02290 -0.03009 0.22984 0.05670 16 7 C 1S -0.02881 0.08348 0.05505 0.34754 -0.09685 17 1PX 0.15370 -0.07566 0.18664 -0.01000 0.11885 18 1PY -0.01464 0.02060 -0.00705 -0.12653 0.00989 19 1PZ -0.07424 -0.07176 0.09442 0.01798 -0.23810 20 8 H 1S -0.00809 0.02289 0.03010 0.22984 -0.05673 21 9 C 1S 0.40943 -0.14004 -0.21839 -0.11670 -0.30440 22 1PX 0.06024 -0.08870 -0.02114 -0.13980 -0.04024 23 1PY -0.08167 0.03760 -0.11858 0.11917 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1.12279 25 10 C 1S 1.09420 26 1PX 1.05193 27 1PY 1.00223 28 1PZ 1.12279 29 11 H 1S 0.85861 30 12 H 1S 0.86785 31 13 H 1S 0.85861 32 14 H 1S 0.86785 33 15 C 1S 1.12690 34 1PX 0.79786 35 1PY 0.96709 36 1PZ 1.00727 37 16 C 1S 1.12689 38 1PX 0.79783 39 1PY 0.96711 40 1PZ 1.00728 41 17 H 1S 0.86268 42 18 H 1S 0.86267 43 19 O 1S 1.85956 44 1PX 1.39076 45 1PY 1.44197 46 1PZ 1.79153 47 20 O 1S 1.85956 48 1PX 1.39070 49 1PY 1.44200 50 1PZ 1.79154 51 21 C 1S 1.12088 52 1PX 0.98420 53 1PY 0.68534 54 1PZ 0.98286 55 22 H 1S 0.88408 56 23 H 1S 0.86584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159087 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159114 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854594 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854594 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122508 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858966 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.122511 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858965 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.271149 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.271146 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858615 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867848 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858614 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867848 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899119 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899125 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862682 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862675 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483826 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483813 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773285 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884076 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.865838 Mulliken charges: 1 1 C -0.159087 2 C -0.159114 3 H 0.145406 4 H 0.145406 5 C -0.122508 6 H 0.141034 7 C -0.122511 8 H 0.141035 9 C -0.271149 10 C -0.271146 11 H 0.141385 12 H 0.132152 13 H 0.141386 14 H 0.132152 15 C 0.100881 16 C 0.100875 17 H 0.137318 18 H 0.137325 19 O -0.483826 20 O -0.483813 21 C 0.226715 22 H 0.115924 23 H 0.134162 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013682 2 C -0.013709 5 C 0.018525 7 C 0.018525 9 C 0.002389 10 C 0.002391 15 C 0.238199 16 C 0.238200 19 O -0.483826 20 O -0.483813 21 C 0.476800 APT charges: 1 1 C -0.180108 2 C -0.180142 3 H 0.162879 4 H 0.162878 5 C -0.121286 6 H 0.125641 7 C -0.121298 8 H 0.125643 9 C -0.278396 10 C -0.278392 11 H 0.137290 12 H 0.128528 13 H 0.137288 14 H 0.128528 15 C 0.267622 16 C 0.267639 17 H 0.093260 18 H 0.093274 19 O -0.648329 20 O -0.648339 21 C 0.472374 22 H 0.044624 23 H 0.108797 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017230 2 C -0.017264 5 C 0.004356 7 C 0.004345 9 C -0.012579 10 C -0.012576 15 C 0.360882 16 C 0.360913 19 O -0.648329 20 O -0.648339 21 C 0.625795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2774 Y= -0.0002 Z= -0.0417 Tot= 2.2778 N-N= 3.880161331864D+02 E-N=-6.996301046934D+02 KE=-3.767606700519D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161054 -1.095923 2 O -1.105732 -1.061021 3 O -1.044120 -0.880879 4 O -0.965235 -0.968692 5 O -0.960624 -0.977955 6 O -0.952193 -0.970754 7 O -0.857370 -0.813695 8 O -0.802494 -0.762448 9 O -0.776112 -0.784118 10 O -0.764524 -0.803392 11 O -0.664134 -0.665836 12 O -0.639228 -0.620166 13 O -0.637707 -0.600791 14 O -0.617134 -0.571912 15 O -0.586877 -0.570411 16 O -0.558353 -0.553517 17 O -0.538748 -0.535954 18 O -0.519203 -0.512658 19 O -0.515008 -0.473661 20 O -0.509302 -0.489365 21 O -0.488217 -0.484676 22 O -0.485471 -0.504039 23 O -0.472107 -0.407611 24 O -0.469590 -0.454725 25 O -0.442213 -0.413207 26 O -0.418460 -0.423968 27 O -0.415941 -0.435107 28 O -0.380658 -0.365294 29 O -0.378947 -0.316813 30 O -0.350348 -0.319448 31 V 0.037011 -0.293511 32 V 0.061596 -0.199070 33 V 0.081772 -0.167015 34 V 0.113644 -0.178248 35 V 0.122851 -0.229321 36 V 0.126009 -0.214135 37 V 0.132962 -0.196155 38 V 0.135851 -0.212095 39 V 0.141723 -0.219149 40 V 0.148355 -0.204999 41 V 0.155010 -0.244246 42 V 0.165005 -0.119915 43 V 0.171552 -0.229301 44 V 0.190349 -0.272770 45 V 0.191216 -0.275394 46 V 0.195710 -0.269776 47 V 0.200276 -0.243848 48 V 0.203342 -0.252123 49 V 0.208814 -0.260463 50 V 0.209807 -0.273677 51 V 0.212784 -0.248364 52 V 0.224444 -0.266560 53 V 0.224942 -0.245957 54 V 0.227047 -0.257693 55 V 0.227424 -0.255398 56 V 0.230131 -0.230137 Total kinetic energy from orbitals=-3.767606700519D+01 Exact polarizability: 67.210 0.001 75.390 -4.157 -0.001 58.120 Approx polarizability: 46.588 0.001 61.817 -5.055 -0.001 43.057 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 --- -3.6405 -2.0965 -1.0880 -0.0031 0.0537 0.2875 Low frequencies --- 101.3616 184.6564 224.2182 Diagonal vibrational polarizability: 11.8245939 6.1664028 12.4376976 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 -- 101.3615 184.6564 224.2182 Red. masses -- 4.5782 2.5937 1.8993 Frc consts -- 0.0277 0.0521 0.0563 IR Inten -- 0.3340 7.2542 0.0615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 0.03 -0.11 0.00 -0.04 -0.02 0.08 -0.01 2 6 0.06 -0.12 -0.03 -0.11 0.00 -0.04 0.02 0.08 0.01 3 1 0.11 -0.17 -0.06 -0.17 0.00 -0.05 0.05 0.10 0.03 4 1 -0.11 -0.17 0.06 -0.17 0.00 -0.05 -0.05 0.10 -0.03 5 6 -0.07 -0.03 0.07 -0.02 0.00 -0.04 0.01 0.02 -0.03 6 1 -0.14 -0.04 0.13 -0.02 0.00 -0.04 -0.01 0.02 -0.10 7 6 0.07 -0.03 -0.07 -0.02 0.00 -0.04 -0.01 0.02 0.03 8 1 0.14 -0.04 -0.13 -0.02 0.00 -0.04 0.01 0.02 0.10 9 6 0.00 0.08 0.11 0.02 0.00 0.06 0.08 -0.01 0.14 10 6 0.00 0.08 -0.11 0.02 0.00 0.06 -0.08 -0.01 -0.14 11 1 -0.06 0.00 0.24 -0.02 0.00 0.12 -0.01 -0.21 0.41 12 1 0.09 0.22 0.17 0.09 0.00 0.06 0.35 0.17 0.24 13 1 0.06 0.00 -0.24 -0.02 0.00 0.12 0.01 -0.21 -0.41 14 1 -0.09 0.22 -0.17 0.09 0.00 0.06 -0.35 0.17 -0.24 15 6 0.03 -0.05 -0.05 0.00 0.00 -0.07 0.01 -0.04 -0.01 16 6 -0.03 -0.05 0.05 0.00 0.00 -0.07 -0.01 -0.04 0.01 17 1 0.18 -0.11 -0.07 -0.02 0.02 -0.06 -0.01 -0.06 -0.02 18 1 -0.18 -0.11 0.07 -0.02 -0.02 -0.06 0.01 -0.06 0.02 19 8 -0.03 0.03 -0.27 0.00 -0.02 -0.03 0.04 -0.02 0.04 20 8 0.03 0.03 0.27 0.00 0.02 -0.03 -0.04 -0.02 -0.04 21 6 0.00 0.16 0.00 0.21 0.00 0.22 0.00 -0.03 0.00 22 1 0.00 0.40 0.00 0.58 0.00 0.14 0.00 -0.08 0.00 23 1 0.00 0.07 0.00 0.11 0.00 0.60 0.00 0.01 0.00 4 5 6 A A A Frequencies -- 238.7392 317.5248 352.4713 Red. masses -- 4.0601 4.6096 2.7528 Frc consts -- 0.1363 0.2738 0.2015 IR Inten -- 13.6575 0.7874 1.9276 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.11 -0.05 -0.06 -0.03 0.13 0.00 -0.07 2 6 0.17 0.00 0.11 0.05 -0.06 0.03 0.13 0.00 -0.07 3 1 0.36 0.00 0.13 0.12 -0.04 0.04 0.33 0.00 -0.06 4 1 0.36 0.00 0.13 -0.12 -0.04 -0.04 0.33 0.00 -0.06 5 6 -0.03 0.00 0.10 -0.07 -0.04 -0.03 -0.03 0.00 -0.09 6 1 -0.04 0.00 0.11 -0.26 -0.04 -0.02 -0.06 0.00 -0.13 7 6 -0.03 0.00 0.10 0.07 -0.04 0.03 -0.03 0.00 -0.09 8 1 -0.04 0.00 0.11 0.26 -0.04 0.02 -0.06 0.00 -0.13 9 6 -0.07 0.00 -0.02 -0.04 0.15 -0.04 0.09 0.00 0.14 10 6 -0.07 0.00 -0.02 0.04 0.15 0.04 0.09 0.00 0.14 11 1 -0.02 0.00 -0.11 -0.05 0.26 -0.11 -0.04 -0.01 0.36 12 1 -0.17 0.00 -0.03 -0.12 0.12 -0.07 0.33 0.01 0.18 13 1 -0.02 0.00 -0.11 0.05 0.26 0.11 -0.04 0.01 0.36 14 1 -0.17 0.00 -0.03 0.12 0.12 0.07 0.33 -0.01 0.18 15 6 0.00 0.00 0.05 0.05 -0.19 -0.06 -0.08 -0.01 -0.03 16 6 0.00 0.00 0.05 -0.05 -0.19 0.06 -0.08 0.01 -0.03 17 1 0.13 -0.01 0.04 0.03 -0.31 -0.11 -0.12 0.00 -0.03 18 1 0.13 0.01 0.04 -0.03 -0.31 0.11 -0.12 0.00 -0.03 19 8 -0.11 -0.03 -0.21 0.20 0.05 0.12 -0.08 0.00 0.01 20 8 -0.11 0.03 -0.21 -0.20 0.05 -0.12 -0.08 0.00 0.01 21 6 0.07 0.00 0.04 0.00 0.11 0.00 -0.08 0.00 0.02 22 1 0.43 0.00 -0.04 0.00 -0.02 0.00 -0.07 0.00 0.02 23 1 -0.02 0.00 0.38 0.00 0.31 0.00 -0.09 0.00 0.03 7 8 9 A A A Frequencies -- 375.9270 457.2504 527.6896 Red. masses -- 3.3032 4.1013 3.5177 Frc consts -- 0.2750 0.5052 0.5771 IR Inten -- 0.3349 3.0830 0.1489 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.02 0.04 -0.07 0.00 -0.03 -0.13 0.12 0.10 2 6 -0.23 0.02 -0.04 -0.07 0.00 -0.03 0.13 0.12 -0.10 3 1 -0.58 0.00 -0.09 -0.43 0.00 -0.06 0.41 0.02 -0.14 4 1 0.58 0.00 0.09 -0.43 0.00 -0.06 -0.41 0.02 0.14 5 6 0.08 0.03 0.04 0.17 -0.02 -0.01 0.08 0.06 0.13 6 1 -0.03 0.03 0.03 0.27 -0.02 -0.03 0.13 0.06 0.05 7 6 -0.08 0.03 -0.04 0.17 0.02 -0.01 -0.08 0.06 -0.13 8 1 0.03 0.03 -0.03 0.27 0.02 -0.03 -0.13 0.06 -0.05 9 6 0.06 0.11 -0.01 0.18 -0.01 -0.07 0.00 -0.03 0.00 10 6 -0.06 0.11 0.01 0.18 0.01 -0.07 0.00 -0.03 0.00 11 1 0.10 0.08 -0.04 0.19 0.01 -0.10 0.12 -0.03 -0.20 12 1 0.05 0.11 -0.01 0.12 0.00 -0.07 -0.21 -0.08 -0.05 13 1 -0.10 0.08 0.04 0.19 -0.01 -0.10 -0.12 -0.03 0.20 14 1 -0.05 0.11 0.01 0.12 0.00 -0.07 0.21 -0.08 0.05 15 6 0.07 -0.06 0.04 -0.01 0.00 0.15 0.11 -0.02 0.07 16 6 -0.07 -0.06 -0.04 -0.01 0.00 0.15 -0.11 -0.02 -0.07 17 1 0.13 -0.04 0.04 -0.01 -0.03 0.13 0.23 0.04 0.10 18 1 -0.13 -0.04 -0.04 -0.01 0.03 0.13 -0.23 0.04 -0.10 19 8 0.05 -0.08 -0.05 -0.15 -0.04 -0.06 0.10 -0.09 -0.04 20 8 -0.05 -0.08 0.05 -0.15 0.04 -0.06 -0.10 -0.09 0.04 21 6 0.00 -0.03 0.00 -0.12 0.00 0.06 0.00 -0.02 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 -0.02 0.00 23 1 0.00 0.03 0.00 -0.15 0.00 0.18 0.00 0.13 0.00 10 11 12 A A A Frequencies -- 589.2130 621.6361 689.9406 Red. masses -- 4.2540 6.6799 6.7972 Frc consts -- 0.8701 1.5209 1.9063 IR Inten -- 0.1710 2.2269 0.1007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 -0.14 0.02 0.01 -0.24 0.00 0.00 0.00 2 6 0.08 -0.14 0.14 0.02 -0.01 -0.24 0.00 0.00 0.00 3 1 0.36 -0.06 0.21 -0.05 0.19 -0.08 -0.08 -0.01 -0.02 4 1 -0.36 -0.06 -0.21 -0.05 -0.19 -0.08 -0.08 0.01 -0.02 5 6 0.15 0.01 -0.09 0.01 0.36 0.00 0.01 -0.03 -0.01 6 1 0.17 0.01 0.08 0.04 0.34 0.01 0.08 -0.02 -0.02 7 6 -0.15 0.01 0.09 0.01 -0.36 0.00 0.01 0.03 -0.01 8 1 -0.17 0.01 -0.08 0.04 -0.34 0.01 0.08 0.02 -0.02 9 6 0.17 0.13 -0.08 -0.13 0.04 0.07 0.03 -0.01 -0.01 10 6 -0.17 0.13 0.08 -0.13 -0.04 0.07 0.03 0.01 -0.01 11 1 0.21 0.06 -0.11 -0.08 -0.09 0.08 -0.01 -0.02 0.06 12 1 0.24 0.06 -0.10 -0.02 -0.06 0.05 0.09 0.03 0.01 13 1 -0.21 0.06 0.11 -0.08 0.09 0.08 -0.01 0.02 0.06 14 1 -0.24 0.06 0.10 -0.02 0.06 0.05 0.09 -0.03 0.01 15 6 0.05 0.09 -0.04 0.09 0.05 0.19 -0.13 0.07 0.10 16 6 -0.05 0.09 0.04 0.09 -0.05 0.19 -0.13 -0.07 0.10 17 1 0.00 0.11 -0.03 0.09 -0.19 0.07 0.06 -0.16 0.00 18 1 0.00 0.11 0.03 0.09 0.19 0.07 0.06 0.16 0.00 19 8 0.01 -0.06 -0.03 0.01 -0.01 -0.02 -0.05 0.37 0.01 20 8 -0.01 -0.06 0.03 0.01 0.01 -0.02 -0.05 -0.37 0.01 21 6 0.00 -0.07 0.00 0.02 0.00 -0.01 0.22 0.00 -0.20 22 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.59 0.00 -0.26 23 1 0.00 -0.01 0.00 0.02 0.00 -0.01 0.17 0.00 0.11 13 14 15 A A A Frequencies -- 753.8131 787.0820 834.8307 Red. masses -- 5.4745 1.2790 1.4773 Frc consts -- 1.8328 0.4669 0.6066 IR Inten -- 0.6048 21.4341 55.5351 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 2 6 -0.02 -0.06 0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 3 1 -0.27 -0.07 0.02 0.16 0.03 0.01 0.67 -0.01 0.06 4 1 0.27 -0.07 -0.02 0.16 -0.03 0.01 0.67 0.01 0.06 5 6 -0.09 0.12 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.01 6 1 0.04 0.11 0.15 0.00 0.02 -0.01 0.06 -0.01 -0.01 7 6 0.09 0.12 0.02 0.01 -0.02 0.01 -0.02 0.01 -0.01 8 1 -0.04 0.11 -0.15 0.00 -0.02 -0.01 0.06 0.01 -0.01 9 6 -0.14 -0.08 0.04 0.05 0.00 0.08 0.03 -0.01 -0.04 10 6 0.14 -0.08 -0.04 0.05 0.00 0.08 0.03 0.01 -0.04 11 1 -0.21 -0.04 0.14 0.17 0.29 -0.35 0.00 -0.04 0.04 12 1 -0.08 -0.07 0.05 -0.36 -0.29 -0.11 0.08 0.09 0.00 13 1 0.21 -0.04 -0.14 0.17 -0.29 -0.35 0.00 0.04 0.04 14 1 0.08 -0.07 -0.05 -0.36 0.29 -0.11 0.08 -0.09 0.00 15 6 0.05 0.20 -0.19 -0.01 0.01 -0.03 0.02 0.00 0.06 16 6 -0.05 0.20 0.19 -0.01 -0.01 -0.03 0.02 0.00 0.06 17 1 0.04 0.16 -0.21 -0.04 0.03 -0.02 0.03 -0.07 0.02 18 1 -0.04 0.16 0.21 -0.04 -0.03 -0.02 0.03 0.07 0.02 19 8 0.17 -0.12 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 20 8 -0.17 -0.12 0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 21 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.32 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 16 17 18 A A A Frequencies -- 893.5750 912.3782 924.6722 Red. masses -- 2.9528 2.4798 3.2011 Frc consts -- 1.3891 1.2162 1.6126 IR Inten -- 31.0241 17.4014 12.7570 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.13 -0.02 0.00 0.03 0.01 -0.09 -0.08 2 6 -0.02 -0.03 0.13 -0.02 0.00 0.03 -0.01 -0.09 0.08 3 1 0.07 0.12 0.24 0.13 0.09 0.12 0.01 -0.21 -0.03 4 1 -0.07 0.12 -0.24 0.13 -0.10 0.12 -0.01 -0.21 0.03 5 6 -0.03 0.03 -0.03 0.07 0.10 0.07 0.01 0.26 0.02 6 1 0.00 0.05 -0.04 0.27 0.09 0.25 -0.04 0.22 0.03 7 6 0.03 0.03 0.03 0.07 -0.10 0.07 -0.01 0.26 -0.02 8 1 0.00 0.05 0.04 0.27 -0.09 0.25 0.04 0.22 -0.03 9 6 -0.09 -0.01 -0.02 0.01 0.00 -0.03 0.00 -0.06 0.03 10 6 0.09 -0.01 0.02 0.01 -0.01 -0.03 0.00 -0.06 -0.03 11 1 -0.25 0.04 0.22 0.08 -0.21 0.03 0.12 -0.18 -0.08 12 1 0.13 0.01 0.02 0.08 0.15 0.05 -0.08 -0.16 -0.02 13 1 0.25 0.04 -0.22 0.08 0.21 0.03 -0.12 -0.18 0.08 14 1 -0.13 0.01 -0.02 0.08 -0.15 0.05 0.08 -0.16 0.02 15 6 0.03 -0.03 0.21 -0.01 0.13 -0.15 0.01 -0.10 0.02 16 6 -0.03 -0.03 -0.21 -0.01 -0.13 -0.15 -0.01 -0.10 -0.02 17 1 0.06 0.24 0.29 -0.11 0.39 0.00 0.01 -0.41 -0.11 18 1 -0.06 0.24 -0.29 -0.11 -0.39 0.00 -0.01 -0.41 0.11 19 8 0.02 -0.05 -0.02 -0.06 0.02 0.03 -0.04 0.04 0.02 20 8 -0.02 -0.05 0.02 -0.06 -0.02 0.03 0.04 0.04 -0.02 21 6 0.00 0.11 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 22 1 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 23 1 0.00 0.32 0.00 -0.05 0.00 0.07 0.00 -0.28 0.00 19 20 21 A A A Frequencies -- 954.6528 965.6978 966.2212 Red. masses -- 1.5861 2.2649 1.8351 Frc consts -- 0.8517 1.2445 1.0094 IR Inten -- 5.5904 1.0022 0.4163 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.07 0.00 0.00 -0.02 0.10 0.01 -0.08 2 6 -0.12 0.00 -0.07 0.00 0.00 -0.02 -0.10 0.01 0.08 3 1 0.57 -0.10 -0.07 0.06 -0.09 -0.09 0.33 0.19 0.24 4 1 -0.57 -0.10 0.07 0.06 0.09 -0.09 -0.33 0.19 -0.24 5 6 0.00 0.02 -0.01 0.06 -0.08 -0.04 0.03 -0.04 0.02 6 1 -0.02 0.01 0.01 0.54 -0.06 -0.13 0.01 -0.03 0.00 7 6 0.00 0.02 0.01 0.06 0.08 -0.04 -0.03 -0.04 -0.02 8 1 0.02 0.01 -0.01 0.54 0.06 -0.13 -0.01 -0.03 0.00 9 6 -0.03 0.00 -0.07 -0.11 -0.14 0.06 -0.04 0.00 0.12 10 6 0.03 0.00 0.07 -0.11 0.14 0.06 0.03 0.00 -0.12 11 1 -0.16 -0.01 0.17 -0.08 -0.11 0.04 0.11 0.04 -0.16 12 1 0.26 -0.03 -0.02 -0.07 -0.18 0.02 -0.41 0.11 0.08 13 1 0.16 -0.01 -0.17 -0.08 0.11 0.04 -0.11 0.04 0.16 14 1 -0.26 -0.03 0.02 -0.08 0.18 0.02 0.41 0.11 -0.08 15 6 0.00 0.00 -0.02 -0.03 0.06 0.03 0.01 0.01 -0.01 16 6 0.00 0.00 0.02 -0.03 -0.06 0.03 -0.01 0.01 0.01 17 1 0.02 -0.06 -0.05 -0.05 0.11 0.05 0.09 0.01 0.00 18 1 -0.02 -0.06 0.05 -0.05 -0.11 0.05 -0.09 0.01 0.00 19 8 0.01 0.01 0.00 0.01 -0.03 -0.02 0.01 0.03 -0.01 20 8 -0.01 0.01 0.00 0.01 0.03 -0.02 -0.01 0.03 0.01 21 6 0.00 -0.03 0.00 0.05 0.00 0.02 0.00 -0.07 0.00 22 1 0.00 0.03 0.00 -0.14 0.00 0.04 0.00 0.07 0.00 23 1 0.00 -0.06 0.00 0.09 0.00 -0.22 0.00 -0.19 0.00 22 23 24 A A A Frequencies -- 988.6428 1000.1704 1034.7795 Red. masses -- 1.8842 1.7085 2.0036 Frc consts -- 1.0851 1.0070 1.2640 IR Inten -- 42.0903 14.3364 3.5308 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.02 0.15 2 6 -0.05 -0.01 -0.02 -0.01 0.00 0.00 -0.01 -0.02 0.15 3 1 0.19 -0.07 -0.04 0.05 -0.03 -0.02 0.00 -0.13 0.07 4 1 -0.19 -0.07 0.04 0.05 0.03 -0.02 0.00 0.13 0.07 5 6 0.00 0.03 0.00 0.04 -0.01 -0.01 0.02 0.11 -0.07 6 1 -0.04 0.02 -0.03 0.08 -0.01 -0.10 0.13 0.10 -0.29 7 6 0.00 0.03 0.00 0.04 0.01 -0.01 0.02 -0.11 -0.07 8 1 0.04 0.02 0.03 0.08 0.01 -0.10 0.13 -0.10 -0.29 9 6 0.04 0.00 0.05 -0.05 -0.04 0.02 0.00 -0.02 -0.01 10 6 -0.04 0.00 -0.05 -0.05 0.04 0.02 0.00 0.02 -0.01 11 1 0.17 -0.05 -0.14 0.00 -0.09 0.00 -0.01 0.03 -0.03 12 1 -0.16 -0.02 0.01 -0.03 -0.04 0.01 0.16 -0.23 -0.08 13 1 -0.17 -0.05 0.14 0.00 0.09 0.00 -0.01 -0.03 -0.03 14 1 0.16 -0.02 -0.01 -0.03 0.04 0.01 0.16 0.23 -0.08 15 6 -0.07 -0.01 -0.03 0.05 -0.05 -0.02 0.00 -0.02 -0.04 16 6 0.07 -0.01 0.03 0.05 0.05 -0.02 0.00 0.02 -0.04 17 1 -0.35 0.05 -0.01 0.04 -0.02 -0.01 -0.14 -0.40 -0.22 18 1 0.35 0.05 0.01 0.04 0.02 -0.01 -0.14 0.40 -0.22 19 8 -0.03 -0.08 0.01 0.01 0.01 0.04 -0.01 0.02 -0.01 20 8 0.03 -0.08 -0.01 0.01 -0.01 0.04 -0.01 -0.02 -0.01 21 6 0.00 0.18 0.00 -0.16 0.00 -0.10 -0.01 0.00 0.04 22 1 0.00 -0.23 0.00 0.53 0.00 -0.18 -0.10 0.00 0.04 23 1 0.00 0.61 0.00 -0.30 0.00 0.68 0.01 0.00 -0.06 25 26 27 A A A Frequencies -- 1049.7699 1061.9607 1067.8420 Red. masses -- 2.2870 1.6443 1.3028 Frc consts -- 1.4849 1.0925 0.8753 IR Inten -- 2.2229 2.8762 4.5774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.01 0.00 0.00 -0.01 -0.01 0.01 2 6 0.00 0.00 0.05 -0.01 0.00 0.00 0.01 -0.01 -0.01 3 1 -0.04 -0.09 -0.02 0.05 -0.02 -0.01 -0.02 -0.06 -0.05 4 1 -0.04 0.09 -0.02 -0.05 -0.02 0.01 0.02 -0.06 0.05 5 6 -0.06 0.02 -0.04 -0.09 0.01 0.00 0.05 0.01 -0.01 6 1 0.03 0.02 0.04 -0.44 0.00 -0.04 0.29 0.01 -0.06 7 6 -0.06 -0.02 -0.04 0.09 0.01 0.00 -0.05 0.01 0.01 8 1 0.03 -0.02 0.04 0.44 0.00 0.04 -0.29 0.01 0.06 9 6 0.03 0.03 -0.03 0.09 -0.02 0.00 -0.04 0.01 0.01 10 6 0.03 -0.03 -0.03 -0.09 -0.02 0.00 0.04 0.01 -0.01 11 1 -0.16 0.30 0.06 0.16 -0.07 -0.10 -0.04 0.02 0.03 12 1 0.16 -0.20 -0.10 0.02 -0.18 -0.06 -0.04 0.10 0.04 13 1 -0.16 -0.30 0.06 -0.16 -0.07 0.10 0.04 0.02 -0.03 14 1 0.16 0.20 -0.10 -0.02 -0.18 0.06 0.04 0.10 -0.04 15 6 -0.03 0.09 0.06 -0.06 0.02 0.04 -0.05 -0.01 0.00 16 6 -0.03 -0.09 0.06 0.06 0.02 -0.04 0.05 -0.01 0.00 17 1 -0.28 0.25 0.12 0.00 0.24 0.12 -0.25 0.03 0.01 18 1 -0.28 -0.25 0.12 0.00 0.24 -0.12 0.25 0.03 -0.01 19 8 0.01 -0.10 0.03 0.06 0.00 -0.01 0.03 -0.04 0.02 20 8 0.01 0.10 0.03 -0.06 0.00 0.01 -0.03 -0.04 -0.02 21 6 0.08 0.00 -0.18 0.00 -0.04 0.00 0.00 0.07 0.00 22 1 0.35 0.00 -0.18 0.00 0.46 0.00 0.00 0.68 0.00 23 1 0.00 0.00 0.12 0.00 -0.20 0.00 0.00 -0.41 0.00 28 29 30 A A A Frequencies -- 1081.6336 1086.5237 1108.8278 Red. masses -- 2.9796 1.5275 1.5158 Frc consts -- 2.0539 1.0625 1.0981 IR Inten -- 14.2203 14.3397 40.5438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 2 6 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.03 3 1 -0.02 -0.12 -0.09 0.01 -0.12 -0.09 0.08 -0.22 -0.12 4 1 0.02 -0.12 0.09 0.01 0.12 -0.09 0.08 0.22 -0.12 5 6 0.03 0.01 -0.02 -0.02 -0.02 -0.02 0.07 0.01 -0.03 6 1 0.29 0.01 -0.22 0.01 -0.02 0.19 -0.30 0.02 -0.30 7 6 -0.03 0.01 0.02 -0.02 0.02 -0.02 0.07 -0.01 -0.03 8 1 -0.29 0.01 0.22 0.01 0.02 0.19 -0.30 -0.02 -0.30 9 6 0.00 0.02 0.01 -0.02 0.02 -0.02 -0.04 0.04 0.02 10 6 0.00 0.02 -0.01 -0.02 -0.02 -0.02 -0.04 -0.04 0.02 11 1 0.03 0.01 -0.02 -0.24 0.32 0.11 0.08 -0.14 -0.04 12 1 -0.04 0.08 0.03 0.20 -0.29 -0.11 0.00 -0.01 0.00 13 1 -0.03 0.01 0.02 -0.24 -0.32 0.11 0.08 0.14 -0.04 14 1 0.04 0.08 -0.03 0.20 0.29 -0.11 0.00 0.01 0.00 15 6 -0.19 0.01 0.10 0.09 0.04 -0.01 0.05 -0.05 0.01 16 6 0.19 0.01 -0.10 0.09 -0.04 -0.01 0.05 0.05 0.01 17 1 -0.06 -0.25 -0.05 0.24 0.16 0.06 -0.04 0.38 0.20 18 1 0.06 -0.25 0.05 0.24 -0.16 0.06 -0.04 -0.38 0.20 19 8 0.09 0.06 -0.08 -0.02 0.06 -0.01 -0.05 0.01 0.01 20 8 -0.09 0.06 0.08 -0.02 -0.06 -0.01 -0.05 -0.01 0.01 21 6 0.00 -0.19 0.00 -0.07 0.00 0.09 0.07 0.00 -0.02 22 1 0.00 -0.19 0.00 -0.15 0.00 0.08 -0.06 0.00 0.00 23 1 0.00 0.56 0.00 -0.06 0.00 0.05 0.07 0.00 -0.12 31 32 33 A A A Frequencies -- 1115.2438 1115.6006 1144.4450 Red. masses -- 1.3603 1.3119 1.1289 Frc consts -- 0.9968 0.9620 0.8712 IR Inten -- 0.6938 0.9023 0.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 -0.02 0.01 2 6 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.01 3 1 0.05 -0.35 -0.26 0.02 -0.17 -0.13 0.01 -0.17 -0.12 4 1 0.05 0.35 -0.27 -0.02 -0.16 0.12 -0.01 -0.17 0.12 5 6 0.05 -0.03 -0.04 0.01 0.01 -0.05 0.01 0.01 -0.03 6 1 0.00 -0.03 0.39 0.04 0.02 -0.37 -0.11 0.02 -0.42 7 6 0.05 0.03 -0.04 -0.01 0.01 0.05 -0.01 0.01 0.03 8 1 0.00 0.03 0.39 -0.04 0.02 0.38 0.11 0.02 0.42 9 6 -0.04 0.08 0.03 0.01 0.01 0.09 -0.03 0.00 -0.03 10 6 -0.04 -0.08 0.03 -0.01 0.01 -0.09 0.03 0.00 0.03 11 1 0.07 -0.07 -0.03 -0.12 0.41 -0.01 0.10 -0.27 -0.04 12 1 -0.09 0.11 0.04 -0.01 -0.32 -0.06 -0.12 0.32 0.08 13 1 0.07 0.07 -0.03 0.12 0.41 0.01 -0.10 -0.27 0.04 14 1 -0.09 -0.10 0.04 0.00 -0.32 0.07 0.12 0.32 -0.08 15 6 0.01 0.04 0.00 0.04 0.01 0.01 0.04 0.00 -0.01 16 6 0.01 -0.04 0.01 -0.04 0.01 -0.01 -0.04 0.00 0.01 17 1 -0.16 -0.25 -0.13 0.03 0.08 0.04 0.04 0.19 0.07 18 1 -0.16 0.25 -0.13 -0.03 0.09 -0.04 -0.04 0.19 -0.07 19 8 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 20 8 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.02 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.10 0.00 23 1 -0.01 0.00 0.02 0.00 -0.06 0.00 0.00 -0.05 0.00 34 35 36 A A A Frequencies -- 1145.2897 1156.0512 1183.9539 Red. masses -- 4.0668 1.7004 1.4831 Frc consts -- 3.1429 1.3389 1.2249 IR Inten -- 155.2192 6.1090 2.2861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.02 0.04 -0.02 0.02 -0.01 0.00 0.00 0.00 3 1 0.03 -0.23 -0.12 0.08 0.31 0.22 0.01 0.20 0.15 4 1 0.03 0.23 -0.12 0.08 -0.31 0.22 0.01 -0.20 0.15 5 6 0.03 0.04 -0.02 0.12 -0.02 0.00 0.05 -0.03 -0.01 6 1 -0.02 0.05 -0.29 -0.19 -0.04 0.24 0.30 0.00 -0.24 7 6 0.03 -0.04 -0.02 0.12 0.02 0.00 0.05 0.03 -0.01 8 1 -0.02 -0.05 -0.29 -0.19 0.04 0.24 0.30 0.00 -0.24 9 6 0.00 0.10 0.01 -0.06 0.04 0.00 -0.04 0.13 0.01 10 6 0.00 -0.10 0.01 -0.06 -0.04 0.00 -0.04 -0.13 0.01 11 1 0.07 -0.02 -0.03 -0.04 -0.02 0.03 -0.21 0.34 0.11 12 1 -0.03 0.10 0.02 0.27 -0.35 -0.10 -0.15 0.26 0.06 13 1 0.07 0.03 -0.03 -0.04 0.02 0.03 -0.21 -0.34 0.11 14 1 -0.03 -0.11 0.02 0.27 0.35 -0.10 -0.15 -0.26 0.06 15 6 -0.19 0.08 0.05 -0.08 -0.06 -0.01 0.02 -0.02 -0.01 16 6 -0.18 -0.08 0.05 -0.08 0.06 -0.01 0.02 0.02 -0.01 17 1 0.15 0.36 0.16 -0.09 -0.03 0.01 -0.08 -0.03 -0.02 18 1 0.15 -0.36 0.16 -0.09 0.03 0.00 -0.08 0.03 -0.02 19 8 0.18 0.03 -0.09 0.02 -0.01 -0.01 -0.02 0.00 0.00 20 8 0.18 -0.03 -0.09 0.02 0.01 -0.01 -0.02 0.00 0.00 21 6 -0.19 0.00 0.12 0.01 0.00 -0.01 0.01 0.00 0.00 22 1 0.13 0.00 0.03 0.06 0.00 -0.02 -0.03 0.00 0.00 23 1 -0.13 0.00 0.13 0.03 0.00 -0.05 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9510 1214.1052 1216.3802 Red. masses -- 1.8929 1.6056 1.6128 Frc consts -- 1.5925 1.3944 1.4060 IR Inten -- 0.7952 9.9423 0.6442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.04 2 6 0.03 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.04 3 1 -0.04 0.00 -0.01 0.04 -0.24 -0.18 0.00 0.06 0.03 4 1 0.04 0.00 0.01 0.04 0.24 -0.18 0.00 0.06 -0.03 5 6 0.16 0.01 -0.01 0.02 0.03 0.06 0.02 -0.03 -0.05 6 1 -0.50 -0.01 0.18 0.16 0.03 -0.04 -0.31 -0.02 -0.09 7 6 -0.16 0.01 0.01 0.02 -0.03 0.06 -0.02 -0.03 0.05 8 1 0.50 -0.01 -0.18 0.16 -0.03 -0.04 0.31 -0.02 0.09 9 6 -0.08 0.00 0.03 0.00 0.02 -0.01 -0.01 -0.01 0.01 10 6 0.08 0.00 -0.03 0.00 -0.02 -0.01 0.01 -0.01 -0.01 11 1 -0.08 0.02 0.05 -0.05 0.10 0.01 0.01 -0.03 -0.02 12 1 0.08 -0.11 -0.01 0.09 -0.03 -0.01 -0.06 0.06 0.02 13 1 0.08 0.02 -0.05 -0.05 -0.10 0.01 -0.01 -0.03 0.02 14 1 -0.08 -0.11 0.01 0.09 0.03 -0.01 0.06 0.06 -0.02 15 6 -0.02 -0.03 -0.02 -0.09 -0.05 -0.04 0.06 0.10 0.08 16 6 0.02 -0.03 0.02 -0.08 0.05 -0.04 -0.06 0.10 -0.08 17 1 -0.32 0.17 0.06 0.57 -0.08 -0.02 -0.11 -0.51 -0.21 18 1 0.32 0.17 -0.06 0.57 0.08 -0.02 0.12 -0.50 0.21 19 8 0.01 0.03 -0.03 -0.03 -0.05 0.04 -0.01 -0.03 0.01 20 8 -0.01 0.03 0.03 -0.03 0.05 0.04 0.01 -0.03 -0.01 21 6 0.00 -0.04 0.00 0.06 0.00 -0.05 0.00 0.01 0.00 22 1 0.00 -0.14 0.00 0.05 0.00 -0.03 0.00 0.27 0.00 23 1 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 0.10 0.00 40 41 42 A A A Frequencies -- 1232.2224 1234.3160 1266.0286 Red. masses -- 1.6108 1.8929 1.4284 Frc consts -- 1.4410 1.6992 1.3489 IR Inten -- 3.6923 3.3326 0.0049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 -0.05 0.02 2 6 0.01 0.00 0.03 0.00 0.00 0.01 0.00 -0.05 -0.02 3 1 -0.02 0.03 0.04 -0.02 0.22 0.17 -0.03 0.34 0.27 4 1 0.02 0.03 -0.04 -0.02 -0.22 0.17 0.03 0.34 -0.27 5 6 0.07 0.00 0.07 0.01 -0.05 -0.06 0.00 0.01 0.12 6 1 -0.16 0.01 -0.23 -0.21 -0.03 -0.21 -0.01 0.03 -0.39 7 6 -0.07 0.00 -0.07 0.01 0.05 -0.06 0.00 0.01 -0.12 8 1 0.16 0.01 0.23 -0.21 0.03 -0.21 0.00 0.03 0.39 9 6 -0.03 0.00 0.00 -0.02 0.05 0.02 0.02 0.01 -0.03 10 6 0.03 0.00 0.00 -0.02 -0.05 0.02 -0.02 0.01 0.03 11 1 -0.04 0.05 0.01 0.15 -0.18 -0.10 -0.08 -0.01 0.13 12 1 0.12 -0.04 0.00 0.03 -0.06 -0.01 0.02 -0.08 -0.05 13 1 0.04 0.05 -0.01 0.15 0.18 -0.10 0.07 -0.01 -0.12 14 1 -0.12 -0.04 0.00 0.03 0.06 -0.01 -0.02 -0.08 0.05 15 6 -0.08 0.01 -0.05 0.02 0.16 0.01 0.00 0.01 -0.02 16 6 0.08 0.01 0.05 0.02 -0.16 0.01 0.00 0.01 0.02 17 1 0.50 -0.05 -0.03 0.42 -0.17 -0.10 -0.26 -0.04 -0.04 18 1 -0.50 -0.05 0.03 0.42 0.17 -0.10 0.26 -0.04 0.04 19 8 -0.04 -0.03 0.05 -0.02 -0.03 0.03 0.02 0.01 -0.02 20 8 0.04 -0.03 -0.05 -0.02 0.03 0.03 -0.02 0.01 0.02 21 6 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 22 1 0.00 0.36 0.00 -0.07 0.00 0.00 0.00 -0.20 0.00 23 1 0.00 0.31 0.00 -0.04 0.00 0.13 0.00 -0.18 0.00 43 44 45 A A A Frequencies -- 1269.8721 1284.4956 1290.6968 Red. masses -- 1.6491 1.1250 1.1235 Frc consts -- 1.5668 1.0936 1.1028 IR Inten -- 9.3016 19.2245 3.7061 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 2 6 0.01 0.00 0.02 0.00 0.02 0.02 0.00 0.00 -0.01 3 1 -0.05 0.09 0.08 0.00 -0.10 -0.07 0.01 -0.03 -0.03 4 1 -0.05 -0.09 0.08 0.00 -0.10 0.07 0.01 0.03 -0.03 5 6 -0.10 -0.01 -0.07 0.02 -0.01 0.00 0.00 0.00 0.02 6 1 0.43 -0.01 0.14 -0.01 -0.01 0.02 0.02 0.00 -0.03 7 6 -0.10 0.01 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.02 8 1 0.43 0.01 0.14 0.01 -0.01 -0.02 0.02 0.00 -0.03 9 6 0.00 0.09 0.02 0.04 0.03 -0.02 0.01 0.01 -0.01 10 6 0.00 -0.09 0.02 -0.04 0.03 0.02 0.01 -0.01 -0.01 11 1 0.25 -0.30 -0.13 -0.18 -0.17 0.42 -0.02 -0.07 0.09 12 1 0.09 -0.17 -0.06 -0.42 -0.16 -0.14 -0.05 -0.09 -0.05 13 1 0.25 0.30 -0.13 0.18 -0.17 -0.42 -0.02 0.07 0.09 14 1 0.09 0.17 -0.06 0.42 -0.16 0.14 -0.05 0.09 -0.05 15 6 0.02 -0.07 0.02 0.01 -0.01 -0.01 -0.02 -0.01 0.00 16 6 0.02 0.07 0.02 -0.01 -0.01 0.01 -0.02 0.01 0.00 17 1 0.10 0.14 0.10 -0.01 0.01 0.00 -0.06 0.01 0.01 18 1 0.10 -0.14 0.10 0.01 0.01 0.00 -0.06 -0.01 0.01 19 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 20 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 21 6 0.01 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 -0.05 22 1 0.02 0.00 0.00 0.00 0.14 0.00 -0.70 0.00 0.10 23 1 0.02 0.00 -0.04 0.00 0.15 0.00 -0.12 0.00 0.65 46 47 48 A A A Frequencies -- 1293.3881 1293.8603 1296.3394 Red. masses -- 1.6087 1.1331 1.6153 Frc consts -- 1.5856 1.1176 1.5993 IR Inten -- 6.4387 22.8753 0.2396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.08 0.00 0.00 -0.01 -0.01 -0.03 0.07 2 6 0.00 0.05 0.08 0.00 0.00 -0.01 0.01 -0.03 -0.07 3 1 0.01 -0.26 -0.17 0.01 -0.03 -0.03 -0.01 0.14 0.08 4 1 -0.01 -0.26 0.17 0.01 0.03 -0.03 0.01 0.14 -0.08 5 6 0.02 -0.02 0.04 0.00 -0.01 0.03 0.01 0.00 -0.07 6 1 -0.14 -0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 0.04 7 6 -0.02 -0.02 -0.04 0.00 0.01 0.03 -0.01 0.00 0.07 8 1 0.14 -0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 -0.04 9 6 0.04 -0.04 -0.02 0.04 0.04 -0.02 -0.04 0.07 0.03 10 6 -0.03 -0.04 0.02 0.04 -0.04 -0.02 0.04 0.07 -0.03 11 1 -0.12 0.18 0.07 -0.12 -0.26 0.39 0.13 -0.34 0.04 12 1 -0.07 0.14 0.04 -0.34 -0.28 -0.17 -0.05 -0.28 -0.11 13 1 0.12 0.18 -0.07 -0.12 0.26 0.39 -0.13 -0.34 -0.04 14 1 0.07 0.14 -0.04 -0.34 0.28 -0.17 0.05 -0.28 0.11 15 6 -0.06 0.04 0.02 0.01 0.01 -0.01 -0.06 0.02 0.02 16 6 0.06 0.04 -0.02 0.01 -0.01 -0.01 0.06 0.02 -0.02 17 1 0.07 -0.15 -0.07 -0.03 -0.05 -0.03 0.29 -0.04 -0.01 18 1 -0.07 -0.15 0.07 -0.03 0.05 -0.03 -0.29 -0.04 0.01 19 8 0.04 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 20 8 -0.04 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 21 6 0.00 0.11 0.00 -0.02 0.00 0.01 0.00 0.09 0.00 22 1 0.00 -0.47 0.00 0.17 0.00 -0.03 0.00 -0.34 0.00 23 1 0.00 -0.52 0.00 0.03 0.00 -0.16 0.00 -0.38 0.00 49 50 51 A A A Frequencies -- 1312.0982 1332.5341 1746.0438 Red. masses -- 1.7611 1.7886 8.3661 Frc consts -- 1.7864 1.8712 15.0274 IR Inten -- 19.8222 16.7055 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 0.01 0.05 -0.10 0.00 0.57 -0.05 2 6 0.01 0.00 -0.06 -0.01 0.05 0.10 0.00 -0.57 -0.05 3 1 0.00 -0.11 -0.13 0.02 -0.26 -0.15 -0.03 -0.15 0.29 4 1 0.00 0.11 -0.13 -0.02 -0.26 0.15 -0.03 0.15 0.29 5 6 -0.03 -0.05 0.14 -0.02 -0.06 0.08 0.00 -0.04 0.00 6 1 0.08 -0.02 -0.31 0.08 -0.03 -0.11 -0.02 0.01 0.24 7 6 -0.03 0.05 0.14 0.02 -0.06 -0.08 0.00 0.04 0.00 8 1 0.08 0.02 -0.31 -0.08 -0.03 0.11 -0.02 -0.01 0.24 9 6 -0.03 0.06 -0.01 -0.07 0.07 0.02 0.00 0.01 0.00 10 6 -0.03 -0.06 -0.01 0.07 0.07 -0.02 0.00 -0.01 0.00 11 1 0.13 -0.04 -0.18 0.18 -0.28 -0.10 0.00 -0.01 0.00 12 1 0.39 -0.16 -0.03 0.27 -0.33 -0.09 0.01 -0.01 0.00 13 1 0.13 0.04 -0.18 -0.18 -0.28 0.10 0.00 0.01 0.00 14 1 0.39 0.16 -0.03 -0.27 -0.33 0.09 0.01 0.01 0.00 15 6 0.03 0.04 -0.01 0.04 0.02 0.00 0.00 0.01 0.00 16 6 0.03 -0.04 -0.01 -0.04 0.02 0.00 0.00 -0.01 0.00 17 1 -0.27 -0.12 -0.08 -0.18 -0.08 -0.04 -0.01 -0.01 -0.01 18 1 -0.27 0.12 -0.08 0.18 -0.08 0.04 -0.01 0.01 -0.01 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.07 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2660.3182 2666.5354 2688.5792 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5436 4.5296 4.6512 IR Inten -- 22.5580 0.1305 66.9818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 -0.02 0.00 -0.05 0.03 0.00 0.06 10 6 0.00 0.00 0.00 0.02 0.00 0.05 0.03 0.00 0.06 11 1 0.00 0.00 0.00 0.40 0.18 0.24 -0.39 -0.18 -0.23 12 1 0.00 0.00 0.00 -0.08 -0.19 0.46 0.07 0.19 -0.46 13 1 0.00 0.00 0.00 -0.40 0.18 -0.24 -0.39 0.18 -0.23 14 1 0.00 0.00 0.00 0.08 -0.19 -0.46 0.07 -0.19 -0.46 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.03 0.06 18 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.03 0.06 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 0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.48 0.00 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 2695.8850 2702.4972 2705.2395 Red. masses -- 1.0673 1.0610 1.0498 Frc consts -- 4.5704 4.5657 4.5267 IR Inten -- 17.3592 69.1728 41.5071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.01 0.01 0.04 0.02 0.02 -0.02 -0.01 -0.01 12 1 0.00 -0.01 0.01 -0.01 -0.01 0.03 0.00 0.00 -0.01 13 1 -0.02 0.01 -0.01 0.04 -0.02 0.02 -0.02 0.01 -0.01 14 1 0.00 -0.01 -0.01 -0.01 0.01 0.03 0.00 0.00 -0.01 15 6 0.00 0.03 -0.04 0.00 0.02 -0.04 0.00 -0.01 0.02 16 6 0.00 0.03 0.04 0.00 -0.02 -0.04 0.00 0.01 0.02 17 1 -0.03 -0.28 0.64 -0.02 -0.25 0.56 0.01 0.13 -0.29 18 1 0.03 -0.28 -0.64 -0.02 0.25 0.56 0.01 -0.13 -0.29 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 0.02 0.00 -0.01 0.05 0.00 -0.02 22 1 0.00 0.00 0.00 0.05 0.00 0.24 0.09 0.00 0.42 23 1 0.00 0.00 0.00 -0.39 0.00 -0.09 -0.75 0.00 -0.18 58 59 60 A A A Frequencies -- 2717.4182 2718.8782 2748.0306 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6444 4.6527 4.6804 IR Inten -- 97.9186 1.2837 27.2778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.00 -0.02 0.03 0.00 0.04 -0.05 0.00 0.00 0.00 4 1 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 6 1 -0.01 0.70 0.03 -0.01 0.69 0.03 0.00 -0.04 0.00 7 6 0.00 -0.05 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 8 1 0.01 0.70 -0.03 -0.01 -0.69 0.03 0.00 -0.04 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 11 1 -0.02 -0.01 -0.01 -0.03 -0.02 -0.02 -0.39 -0.17 -0.27 12 1 0.00 -0.01 0.03 0.00 -0.02 0.04 -0.05 -0.17 0.47 13 1 0.02 -0.01 0.01 -0.03 0.02 -0.02 0.39 -0.17 0.26 14 1 0.00 -0.01 -0.03 0.00 0.02 0.04 0.05 -0.17 -0.46 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.02 -0.04 0.00 0.04 -0.09 0.00 0.00 0.01 18 1 0.00 0.02 0.04 0.00 -0.04 -0.09 0.00 0.00 -0.01 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 0.00 0.00 0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.6727 2765.9900 2778.6071 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6522 4.8300 4.9338 IR Inten -- 55.9918 93.7542 73.7387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 3 1 0.00 -0.02 0.03 -0.05 -0.42 0.56 -0.05 -0.42 0.56 4 1 0.00 0.02 0.03 0.05 -0.42 -0.56 -0.05 0.42 0.56 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 9 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.39 -0.17 -0.27 0.00 0.00 0.00 0.02 0.01 0.01 12 1 -0.04 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 13 1 -0.39 0.17 -0.27 0.00 0.00 0.00 0.02 -0.01 0.01 14 1 -0.05 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 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 -- 890.354361543.949701700.19034 X 0.99970 0.00000 -0.02438 Y 0.00000 1.00000 0.00000 Z 0.02438 0.00000 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05094 Rotational constants (GHZ): 2.02699 1.16891 1.06149 Zero-point vibrational energy 485015.6 (Joules/Mol) 115.92150 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.84 265.68 322.60 343.49 456.85 (Kelvin) 507.13 540.87 657.88 759.23 847.75 894.39 992.67 1084.57 1132.43 1201.13 1285.65 1312.71 1330.40 1373.53 1389.42 1390.18 1422.43 1439.02 1488.82 1510.38 1527.92 1536.38 1556.23 1563.26 1595.35 1604.59 1605.10 1646.60 1647.81 1663.30 1703.44 1719.27 1746.82 1750.10 1772.89 1775.90 1821.53 1827.06 1848.10 1857.02 1860.89 1861.57 1865.14 1887.81 1917.22 2512.16 3827.60 3836.54 3868.26 3878.77 3888.29 3892.23 3909.75 3911.85 3953.80 3954.72 3979.64 3997.79 Zero-point correction= 0.184733 (Hartree/Particle) Thermal correction to Energy= 0.193003 Thermal correction to Enthalpy= 0.193947 Thermal correction to Gibbs Free Energy= 0.151861 Sum of electronic and zero-point Energies= 0.070675 Sum of electronic and thermal Energies= 0.078946 Sum of electronic and thermal Enthalpies= 0.079890 Sum of electronic and thermal Free Energies= 0.037803 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.111 34.989 88.579 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.334 29.027 18.374 Vibration 1 0.604 1.948 3.428 Vibration 2 0.631 1.861 2.281 Vibration 3 0.649 1.804 1.925 Vibration 4 0.657 1.781 1.812 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.056 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140973D-69 -69.850864 -160.837559 Total V=0 0.131851D+16 15.120083 34.815278 Vib (Bot) 0.349432D-83 -83.456637 -192.166008 Vib (Bot) 1 0.202417D+01 0.306248 0.705162 Vib (Bot) 2 0.108593D+01 0.035803 0.082439 Vib (Bot) 3 0.880621D+00 -0.055211 -0.127128 Vib (Bot) 4 0.821789D+00 -0.085240 -0.196272 Vib (Bot) 5 0.592898D+00 -0.227020 -0.522733 Vib (Bot) 6 0.522604D+00 -0.281827 -0.648931 Vib (Bot) 7 0.482324D+00 -0.316661 -0.729139 Vib (Bot) 8 0.372825D+00 -0.428495 -0.986647 Vib (Bot) 9 0.303726D+00 -0.517518 -1.191630 Vib (Bot) 10 0.256230D+00 -0.591371 -1.361681 Vib (V=0) 0.326822D+02 1.514311 3.486829 Vib (V=0) 1 0.258501D+01 0.412463 0.949731 Vib (V=0) 2 0.169551D+01 0.229301 0.527985 Vib (V=0) 3 0.151267D+01 0.179743 0.413874 Vib (V=0) 4 0.146194D+01 0.164931 0.379767 Vib (V=0) 5 0.127558D+01 0.105709 0.243403 Vib (V=0) 6 0.122327D+01 0.087521 0.201525 Vib (V=0) 7 0.119472D+01 0.077266 0.177912 Vib (V=0) 8 0.112370D+01 0.050649 0.116624 Vib (V=0) 9 0.108502D+01 0.035438 0.081599 Vib (V=0) 10 0.106183D+01 0.026055 0.059994 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547259D+06 5.738193 13.212678 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016046 0.000000338 0.000007805 2 6 0.000013340 -0.000005442 -0.000001500 3 1 0.000000454 0.000005910 -0.000000668 4 1 0.000001341 0.000003600 -0.000003950 5 6 -0.000009556 -0.000011247 -0.000025917 6 1 -0.000007894 0.000014441 0.000009032 7 6 -0.000005225 0.000009286 0.000027242 8 1 -0.000006209 -0.000001486 -0.000017895 9 6 -0.000011496 -0.000010801 0.000009481 10 6 -0.000004677 -0.000010506 0.000003958 11 1 -0.000000056 0.000009340 0.000010324 12 1 0.000005152 0.000008178 0.000011118 13 1 -0.000000537 -0.000005409 -0.000012980 14 1 0.000003836 -0.000005151 -0.000012705 15 6 0.000029152 -0.000003440 -0.000021044 16 6 0.000023184 0.000029439 0.000002493 17 1 -0.000019400 -0.000012444 -0.000010414 18 1 -0.000020738 0.000002116 0.000014740 19 8 -0.000037032 -0.000030964 -0.000006309 20 8 -0.000031329 -0.000016292 0.000033696 21 6 0.000104270 0.000073505 -0.000041724 22 1 -0.000032716 -0.000011696 0.000008733 23 1 -0.000009909 -0.000031272 0.000016486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104270 RMS 0.000022119 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042341 RMS 0.000008835 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 --- 0.00222 0.00424 0.00585 0.01009 0.01393 Eigenvalues --- 0.01802 0.02047 0.02281 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04088 0.04771 0.04967 0.05627 Eigenvalues --- 0.05807 0.06162 0.06203 0.06533 0.07037 Eigenvalues --- 0.07176 0.07188 0.07642 0.07918 0.08493 Eigenvalues --- 0.09002 0.09542 0.09740 0.09754 0.10039 Eigenvalues --- 0.14219 0.16119 0.18075 0.22177 0.23158 Eigenvalues --- 0.23588 0.24647 0.25110 0.25210 0.25388 Eigenvalues --- 0.25392 0.25540 0.25610 0.25890 0.26697 Eigenvalues --- 0.27421 0.28017 0.29412 0.30040 0.30077 Eigenvalues --- 0.30579 0.31560 0.33294 0.33944 0.34236 Eigenvalues --- 0.42128 0.46277 0.64209 Angle between quadratic step and forces= 67.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025737 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53482 0.00000 0.00000 0.00000 0.00000 2.53482 R2 2.03746 0.00000 0.00000 0.00000 0.00000 2.03747 R3 2.86169 0.00002 0.00000 0.00006 0.00006 2.86175 R4 2.03746 0.00000 0.00000 0.00000 0.00000 2.03747 R5 2.86171 0.00001 0.00000 0.00004 0.00004 2.86175 R6 2.09225 -0.00002 0.00000 -0.00007 -0.00007 2.09219 R7 2.93750 0.00001 0.00000 0.00002 0.00002 2.93752 R8 2.93529 -0.00001 0.00000 0.00000 0.00000 2.93529 R9 2.09226 -0.00002 0.00000 -0.00007 -0.00007 2.09219 R10 2.93752 0.00001 0.00000 0.00000 0.00000 2.93752 R11 2.93525 0.00000 0.00000 0.00004 0.00004 2.93529 R12 2.92258 -0.00002 0.00000 -0.00003 -0.00003 2.92255 R13 2.08714 -0.00001 0.00000 -0.00003 -0.00003 2.08711 R14 2.08392 -0.00001 0.00000 -0.00004 -0.00004 2.08388 R15 2.08714 -0.00001 0.00000 -0.00003 -0.00003 2.08711 R16 2.08391 -0.00001 0.00000 -0.00003 -0.00003 2.08388 R17 2.94545 0.00002 0.00000 0.00010 0.00010 2.94554 R18 2.09006 0.00002 0.00000 0.00009 0.00009 2.09015 R19 2.72899 -0.00001 0.00000 -0.00007 -0.00007 2.72893 R20 2.09007 0.00002 0.00000 0.00008 0.00008 2.09015 R21 2.72900 -0.00001 0.00000 -0.00008 -0.00008 2.72893 R22 2.72094 0.00004 0.00000 0.00018 0.00018 2.72112 R23 2.72093 0.00004 0.00000 0.00019 0.00019 2.72112 R24 2.07699 -0.00003 0.00000 -0.00014 -0.00014 2.07685 R25 2.07544 -0.00003 0.00000 -0.00018 -0.00018 2.07526 A1 2.20503 0.00000 0.00000 0.00001 0.00001 2.20505 A2 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A3 2.07707 0.00000 0.00000 -0.00002 -0.00002 2.07706 A4 2.20503 0.00000 0.00000 0.00002 0.00002 2.20505 A5 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A6 2.07708 0.00000 0.00000 -0.00003 -0.00003 2.07706 A7 1.95854 0.00000 0.00000 0.00006 0.00006 1.95860 A8 1.87233 0.00000 0.00000 -0.00003 -0.00003 1.87230 A9 1.90137 0.00000 0.00000 0.00001 0.00001 1.90137 A10 1.94965 0.00000 0.00000 0.00004 0.00004 1.94969 A11 1.92733 -0.00001 0.00000 -0.00009 -0.00009 1.92724 A12 1.85040 0.00000 0.00000 0.00001 0.00001 1.85041 A13 1.95854 0.00000 0.00000 0.00006 0.00006 1.95860 A14 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A15 1.90141 0.00000 0.00000 -0.00004 -0.00004 1.90137 A16 1.94964 0.00000 0.00000 0.00004 0.00004 1.94969 A17 1.92734 0.00000 0.00000 -0.00009 -0.00009 1.92724 A18 1.85038 0.00000 0.00000 0.00003 0.00003 1.85041 A19 1.91810 0.00000 0.00000 0.00001 0.00001 1.91811 A20 1.90652 0.00000 0.00000 0.00003 0.00003 1.90655 A21 1.92600 0.00000 0.00000 0.00004 0.00004 1.92603 A22 1.92465 -0.00001 0.00000 -0.00010 -0.00010 1.92455 A23 1.93441 -0.00001 0.00000 -0.00008 -0.00008 1.93433 A24 1.85312 0.00000 0.00000 0.00011 0.00011 1.85323 A25 1.91809 0.00001 0.00000 0.00002 0.00002 1.91811 A26 1.90650 0.00000 0.00000 0.00005 0.00005 1.90655 A27 1.92601 0.00000 0.00000 0.00002 0.00002 1.92603 A28 1.92465 -0.00001 0.00000 -0.00010 -0.00010 1.92455 A29 1.93443 -0.00001 0.00000 -0.00010 -0.00010 1.93433 A30 1.85312 0.00000 0.00000 0.00011 0.00011 1.85323 A31 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A32 1.95565 0.00000 0.00000 -0.00010 -0.00010 1.95555 A33 1.94906 0.00000 0.00000 0.00010 0.00010 1.94916 A34 1.99409 0.00000 0.00000 0.00004 0.00004 1.99413 A35 1.83188 0.00000 0.00000 -0.00005 -0.00005 1.83183 A36 1.81335 0.00000 0.00000 0.00001 0.00001 1.81336 A37 1.91424 0.00000 0.00000 -0.00002 -0.00002 1.91422 A38 1.95563 0.00000 0.00000 -0.00008 -0.00008 1.95555 A39 1.94913 0.00000 0.00000 0.00003 0.00003 1.94916 A40 1.99409 0.00000 0.00000 0.00004 0.00004 1.99413 A41 1.83185 0.00001 0.00000 -0.00001 -0.00001 1.83183 A42 1.81331 0.00000 0.00000 0.00006 0.00006 1.81336 A43 1.90019 0.00000 0.00000 -0.00005 -0.00005 1.90015 A44 1.90019 0.00000 0.00000 -0.00004 -0.00004 1.90015 A45 1.85504 -0.00002 0.00000 -0.00025 -0.00025 1.85478 A46 1.91538 0.00000 0.00000 -0.00001 -0.00001 1.91536 A47 1.87274 0.00000 0.00000 -0.00008 -0.00008 1.87265 A48 1.91544 0.00000 0.00000 -0.00008 -0.00008 1.91536 A49 1.87270 0.00000 0.00000 -0.00005 -0.00005 1.87265 A50 2.02463 0.00002 0.00000 0.00042 0.00042 2.02505 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.14158 0.00000 0.00000 -0.00014 -0.00014 3.14146 D3 3.14159 0.00000 0.00000 0.00013 0.00013 -3.14146 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 3.12913 0.00000 0.00000 -0.00006 -0.00006 3.12907 D6 -1.00638 0.00000 0.00000 0.00002 0.00002 -1.00636 D7 0.98937 0.00000 0.00000 0.00002 0.00002 0.98939 D8 -0.01245 0.00000 0.00000 0.00005 0.00005 -0.01240 D9 2.13522 0.00000 0.00000 0.00012 0.00012 2.13535 D10 -2.15221 0.00000 0.00000 0.00012 0.00012 -2.15208 D11 -3.12916 0.00000 0.00000 0.00009 0.00009 -3.12907 D12 1.00637 0.00000 0.00000 -0.00001 -0.00001 1.00636 D13 -0.98937 0.00000 0.00000 -0.00002 -0.00002 -0.98939 D14 0.01246 0.00000 0.00000 -0.00006 -0.00006 0.01240 D15 -2.13520 0.00000 0.00000 -0.00015 -0.00015 -2.13535 D16 2.15225 0.00000 0.00000 -0.00016 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0.00000 0.00005 0.00005 -0.95556 D36 1.15805 0.00000 0.00000 -0.00002 -0.00002 1.15803 D37 -3.09413 0.00001 0.00000 0.00015 0.00015 -3.09398 D38 -3.10876 0.00000 0.00000 -0.00005 -0.00005 -3.10880 D39 -0.99509 -0.00001 0.00000 -0.00012 -0.00012 -0.99521 D40 1.03591 0.00000 0.00000 0.00005 0.00005 1.03596 D41 1.07409 0.00000 0.00000 0.00003 0.00003 1.07412 D42 -3.09543 -0.00001 0.00000 -0.00005 -0.00005 -3.09548 D43 -1.06442 0.00000 0.00000 0.00012 0.00012 -1.06430 D44 0.93831 0.00000 0.00000 0.00010 0.00010 0.93841 D45 -3.11104 0.00000 0.00000 0.00007 0.00007 -3.11097 D46 -1.08486 0.00000 0.00000 0.00011 0.00011 -1.08476 D47 3.09676 0.00000 0.00000 0.00008 0.00008 3.09684 D48 -0.95259 0.00000 0.00000 0.00005 0.00005 -0.95253 D49 1.07359 0.00000 0.00000 0.00009 0.00009 1.07368 D50 -1.07164 0.00001 0.00000 0.00010 0.00010 -1.07155 D51 1.16219 0.00000 0.00000 0.00007 0.00007 1.16226 D52 -3.09482 0.00000 0.00000 0.00011 0.00011 -3.09471 D53 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 26 12:03:45 2018.