Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9232. 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 31-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercis e 2\exo rerun\product_min.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.05346 0.80488 0.00005 C 0.50387 0.71885 0. C -0.36664 3.12698 0. C -1.509 2.06507 0.00073 H -1.42675 0.25818 -0.90316 H -2.14671 2.24729 -0.90155 C 1.00237 1.45075 -1.24306 H 0.65187 0.9113 -2.15965 C 0.484 2.88277 -1.24345 H -0.1313 3.07209 -2.15972 H -0.74773 4.18124 0.00003 H 0.88494 -0.3354 0. C 0.48529 2.88324 1.24265 H 1.34169 3.60465 1.2555 H -0.12867 3.074 2.15952 C 1.00248 1.45079 1.24298 H 2.12219 1.44284 1.25689 H 0.65116 0.91196 2.15961 O 1.5768 3.8049 -1.26218 O 2.43224 1.44185 -1.26016 C 2.90512 2.48094 -2.12131 H 3.92632 2.74005 -1.93448 H 2.69197 2.29217 -3.15273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5597 estimate D2E/DX2 ! ! R2 R(1,4) 1.34 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,12) 1.121 estimate D2E/DX2 ! ! R6 R(2,16) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5597 estimate D2E/DX2 ! ! R8 R(3,9) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.121 estimate D2E/DX2 ! ! R10 R(3,13) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.1198 estimate D2E/DX2 ! ! R13 R(7,9) 1.5229 estimate D2E/DX2 ! ! R14 R(7,20) 1.43 estimate D2E/DX2 ! ! R15 R(9,10) 1.1198 estimate D2E/DX2 ! ! R16 R(9,19) 1.43 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.1198 estimate D2E/DX2 ! ! R19 R(13,16) 1.523 estimate D2E/DX2 ! ! R20 R(16,17) 1.1198 estimate D2E/DX2 ! ! R21 R(16,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 2.0629 estimate D2E/DX2 ! ! R23 R(20,21) 1.43 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) 113.0361 estimate D2E/DX2 ! ! A2 A(2,1,5) 107.8118 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,7) 107.4394 estimate D2E/DX2 ! ! A5 A(1,2,12) 113.035 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.4412 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.0639 estimate D2E/DX2 ! ! A9 A(12,2,16) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,9) 107.437 estimate D2E/DX2 ! ! A11 A(4,3,11) 113.036 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.4408 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.8752 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.0672 estimate D2E/DX2 ! ! A15 A(11,3,13) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 113.0354 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 107.814 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4757 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.8738 estimate D2E/DX2 ! ! A21 A(2,7,20) 109.4716 estimate D2E/DX2 ! ! A22 A(8,7,9) 110.2569 estimate D2E/DX2 ! ! A23 A(8,7,20) 107.4686 estimate D2E/DX2 ! ! A24 A(9,7,20) 110.2543 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.8742 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.4711 estimate D2E/DX2 ! ! A27 A(3,9,19) 109.4759 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.2551 estimate D2E/DX2 ! ! A29 A(7,9,19) 110.2576 estimate D2E/DX2 ! ! A30 A(10,9,19) 107.4672 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4719 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4747 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8738 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.4666 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2564 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2576 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8743 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4741 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4742 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2578 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2562 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.4643 estimate D2E/DX2 ! ! A43 A(9,19,21) 94.7993 estimate D2E/DX2 ! ! A44 A(7,20,21) 109.4712 estimate D2E/DX2 ! ! A45 A(19,21,20) 90.1503 estimate D2E/DX2 ! ! A46 A(19,21,22) 112.7318 estimate D2E/DX2 ! ! A47 A(19,21,23) 112.7318 estimate D2E/DX2 ! ! A48 A(20,21,22) 112.7318 estimate D2E/DX2 ! ! A49 A(20,21,23) 112.7318 estimate D2E/DX2 ! ! A50 A(22,21,23) 113.6503 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -58.6472 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.968 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 58.582 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 63.4781 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -57.9068 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -179.2928 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -64.5972 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 56.6233 estimate D2E/DX2 ! ! D13 D(1,2,7,20) 177.8381 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 58.7478 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 179.9683 estimate D2E/DX2 ! ! D16 D(12,2,7,20) -58.817 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 179.2379 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.5415 estimate D2E/DX2 ! ! D19 D(16,2,7,20) 61.6732 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -56.6796 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -177.9004 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 64.5395 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.4841 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.7367 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -179.2968 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 179.9743 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 58.7535 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -58.8066 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 58.5851 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -63.5416 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.9698 estimate D2E/DX2 ! ! D32 D(11,3,4,6) 57.8431 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -58.6464 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 179.2268 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -56.687 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 64.5285 estimate D2E/DX2 ! ! D37 D(4,3,9,19) -177.9088 estimate D2E/DX2 ! ! D38 D(11,3,9,7) 179.9679 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -58.8166 estimate D2E/DX2 ! ! D40 D(11,3,9,19) 58.7461 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.4778 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -179.3067 estimate D2E/DX2 ! ! D43 D(13,3,9,19) -61.744 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 177.8445 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -64.5935 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 56.6271 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.6822 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 179.2441 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5352 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -58.8097 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 58.7523 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.973 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -120.692 estimate D2E/DX2 ! ! D55 D(2,7,9,19) 120.8031 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 120.8021 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0584 estimate D2E/DX2 ! ! D58 D(8,7,9,19) -118.4465 estimate D2E/DX2 ! ! D59 D(20,7,9,3) -120.6921 estimate D2E/DX2 ! ! D60 D(20,7,9,10) 118.5642 estimate D2E/DX2 ! ! D61 D(20,7,9,19) 0.0593 estimate D2E/DX2 ! ! D62 D(2,7,20,21) -160.1029 estimate D2E/DX2 ! ! D63 D(8,7,20,21) 81.0814 estimate D2E/DX2 ! ! D64 D(9,7,20,21) -39.1185 estimate D2E/DX2 ! ! D65 D(3,9,19,21) 145.3654 estimate D2E/DX2 ! ! D66 D(7,9,19,21) 24.3758 estimate D2E/DX2 ! ! D67 D(10,9,19,21) -95.8229 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0447 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.794 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.7038 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.7007 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0487 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 118.5509 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.7943 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -118.4563 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0458 estimate D2E/DX2 ! ! D77 D(9,19,21,20) -42.9492 estimate D2E/DX2 ! ! D78 D(9,19,21,22) -157.7877 estimate D2E/DX2 ! ! D79 D(9,19,21,23) 71.8893 estimate D2E/DX2 ! ! D80 D(7,20,21,19) 46.1029 estimate D2E/DX2 ! ! D81 D(7,20,21,22) 160.9414 estimate D2E/DX2 ! ! D82 D(7,20,21,23) -68.7355 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 -1.053462 0.804876 0.000047 2 6 0 0.503869 0.718850 0.000000 3 6 0 -0.366637 3.126981 0.000000 4 6 0 -1.509005 2.065066 0.000734 5 1 0 -1.426754 0.258179 -0.903156 6 1 0 -2.146712 2.247288 -0.901550 7 6 0 1.002366 1.450755 -1.243064 8 1 0 0.651869 0.911302 -2.159651 9 6 0 0.484002 2.882768 -1.243446 10 1 0 -0.131302 3.072094 -2.159718 11 1 0 -0.747725 4.181236 0.000032 12 1 0 0.884945 -0.335401 0.000002 13 6 0 0.485294 2.883237 1.242648 14 1 0 1.341687 3.604650 1.255504 15 1 0 -0.128668 3.073997 2.159518 16 6 0 1.002485 1.450795 1.242975 17 1 0 2.122195 1.442844 1.256890 18 1 0 0.651162 0.911957 2.159612 19 8 0 1.576803 3.804904 -1.262177 20 8 0 2.432236 1.441854 -1.260158 21 6 0 2.905119 2.480943 -2.121306 22 1 0 3.926324 2.740050 -1.934477 23 1 0 2.691970 2.292168 -3.152728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559704 0.000000 3 C 2.421549 2.560640 0.000000 4 C 1.340000 2.421561 1.559701 0.000000 5 H 1.119821 2.180645 3.188975 2.022035 0.000000 6 H 2.022035 3.189748 2.180669 1.119818 2.115396 7 C 2.487752 1.526235 2.495819 2.869041 2.727342 8 H 2.753865 2.173254 3.257404 3.266161 2.515158 9 C 2.868397 2.495815 1.526232 2.487709 3.264238 10 H 3.264237 3.256621 2.173195 2.753130 3.342942 11 H 3.390174 3.681658 1.121018 2.248938 4.082549 12 H 2.248922 1.121010 3.681650 3.390168 2.551858 13 C 2.869043 2.495815 1.526228 2.487766 3.892471 14 H 3.892511 3.256696 2.173207 3.474365 4.850046 15 H 3.266109 3.257351 2.173236 2.753837 4.358191 16 C 2.487769 1.526220 2.495813 2.868462 3.453898 17 H 3.474399 2.173228 3.257357 3.892390 4.320216 18 H 2.753349 2.173226 3.256712 3.264465 3.758418 19 O 4.184695 3.502572 2.414462 3.760876 4.661492 20 O 3.760844 2.414401 3.501620 4.184689 4.052202 21 C 4.793715 3.656626 3.952429 4.915333 5.018933 22 H 5.682037 4.420480 4.724556 5.808910 5.989887 23 H 5.116667 4.147627 4.471206 5.257765 5.114838 6 7 8 9 10 6 H 0.000000 7 C 3.266158 0.000000 8 H 3.346600 1.119817 0.000000 9 C 2.727890 1.522945 2.180433 0.000000 10 H 2.514989 2.180412 2.298343 1.119820 0.000000 11 H 2.551503 3.473274 4.161197 2.179314 2.504934 12 H 4.083384 2.179301 2.504535 3.473259 4.160309 13 C 3.453906 2.915156 3.935977 2.486094 3.462940 14 H 4.320213 3.316209 4.403777 2.738884 3.757267 15 H 3.758468 3.935952 4.893027 3.462961 4.319237 16 C 3.892407 2.486039 3.462925 2.915761 3.936039 17 H 4.850728 2.739316 3.757279 3.317942 4.405214 18 H 4.356824 3.462925 4.319263 3.936095 4.892346 19 O 4.052256 2.423296 3.167633 1.430000 2.064028 20 O 4.663055 1.430000 2.064045 2.423247 3.168378 21 C 5.202249 2.335180 2.746340 2.606513 3.093669 22 H 6.179928 3.269536 3.757270 3.513897 4.077415 23 H 5.336915 2.685061 2.656126 2.978135 3.092769 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.179273 3.473258 0.000000 14 H 2.504856 4.160397 1.119826 0.000000 15 H 2.504514 4.161119 1.119817 1.805762 0.000000 16 C 3.473248 2.179287 1.522950 2.180437 2.180446 17 H 4.161120 2.504538 2.180454 2.298391 2.922633 18 H 4.160391 2.504890 2.180431 2.923154 2.298380 19 O 2.671746 4.383365 2.883576 2.536553 3.892410 20 O 4.382287 2.672218 3.483131 3.492211 4.573434 21 C 4.553498 4.063600 4.163361 3.887143 5.280249 22 H 5.259855 4.738206 4.685649 4.195695 5.771938 23 H 5.033883 4.484324 4.953596 4.793577 6.065246 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 O 3.485320 3.496066 4.575434 0.000000 20 O 2.882697 2.536071 3.892023 2.513121 0.000000 21 C 3.999951 3.619783 5.086089 2.062862 1.430000 22 H 4.506352 3.888759 5.552492 2.665736 2.091008 23 H 4.783772 4.526668 5.855838 2.665736 2.091008 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.791190 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 -1.924177 -0.842402 -0.850469 2 6 0 -0.701747 -1.312485 -0.003495 3 6 0 -0.958593 1.234514 -0.064358 4 6 0 -2.058986 0.490432 -0.881761 5 1 0 -1.796573 -1.243637 -1.888124 6 1 0 -2.010391 0.860343 -1.937600 7 6 0 0.546734 -0.679495 -0.611780 8 1 0 0.701518 -1.078860 -1.646449 9 6 0 0.393654 0.835288 -0.648678 10 1 0 0.469443 1.207054 -1.702264 11 1 0 -1.071048 2.349560 -0.090972 12 1 0 -0.589321 -2.427525 0.023141 13 6 0 -1.045149 0.738590 1.376454 14 1 0 -0.241480 1.223611 1.987094 15 1 0 -2.029768 1.040012 1.816521 16 6 0 -0.893048 -0.776315 1.412582 17 1 0 -0.012469 -1.062675 2.042333 18 1 0 -1.800590 -1.246281 1.870291 19 8 0 1.439812 1.457094 0.102196 20 8 0 1.691653 -1.042607 0.164242 21 6 0 2.754078 -0.120814 -0.093539 22 1 0 3.504459 -0.130962 0.669170 23 1 0 3.147919 -0.210409 -1.084378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9740268 1.1121881 1.0085111 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 384.8308733763 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) = 0.746630510901E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.0020 ********************************************************************** 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 -- -1.16051 -1.12074 -1.00545 -0.96655 -0.96348 Alpha occ. eigenvalues -- -0.91503 -0.88924 -0.77934 -0.76666 -0.72589 Alpha occ. eigenvalues -- -0.65927 -0.63611 -0.62644 -0.59500 -0.58702 Alpha occ. eigenvalues -- -0.57177 -0.53097 -0.51003 -0.49427 -0.48708 Alpha occ. eigenvalues -- -0.48287 -0.47565 -0.46597 -0.43364 -0.41497 Alpha occ. eigenvalues -- -0.40143 -0.39632 -0.38376 -0.35549 -0.34288 Alpha virt. eigenvalues -- -0.03360 0.00615 0.04610 0.10303 0.12575 Alpha virt. eigenvalues -- 0.12925 0.13671 0.14177 0.15409 0.15665 Alpha virt. eigenvalues -- 0.15931 0.16147 0.16435 0.17036 0.17862 Alpha virt. eigenvalues -- 0.19012 0.19597 0.20160 0.20832 0.21120 Alpha virt. eigenvalues -- 0.21307 0.22034 0.23147 0.23560 0.24097 Alpha virt. eigenvalues -- 0.24931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.183810 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.105513 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.110803 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155284 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858278 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857312 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 3.944521 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.888465 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.910047 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898522 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855327 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863038 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 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 C 4.257007 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844809 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867194 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.259196 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856066 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863653 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 6.570171 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.365749 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.745524 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858775 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.880936 Mulliken charges: 1 1 C -0.183810 2 C -0.105513 3 C -0.110803 4 C -0.155284 5 H 0.141722 6 H 0.142688 7 C 0.055479 8 H 0.111535 9 C 0.089953 10 H 0.101478 11 H 0.144673 12 H 0.136962 13 C -0.257007 14 H 0.155191 15 H 0.132806 16 C -0.259196 17 H 0.143934 18 H 0.136347 19 O -0.570171 20 O -0.365749 21 C 0.254476 22 H 0.141225 23 H 0.119064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042089 2 C 0.031448 3 C 0.033870 4 C -0.012596 7 C 0.167014 9 C 0.191431 13 C 0.030990 16 C 0.021086 19 O -0.570171 20 O -0.365749 21 C 0.514765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1139 Y= -2.2149 Z= -2.2811 Tot= 3.8181 N-N= 3.848308733763D+02 E-N=-6.938992383922D+02 KE=-3.732553060379D+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 0.041343597 -0.002127441 -0.059585797 2 6 -0.012244843 -0.028954928 0.034006748 3 6 -0.030897296 0.009017921 0.036310138 4 6 0.031717242 0.027710096 -0.059048314 5 1 -0.012357027 -0.024346770 0.030765953 6 1 -0.025917565 0.010721792 0.030834142 7 6 -0.014434790 -0.023689186 -0.020727959 8 1 0.002738682 -0.000028413 -0.000776501 9 6 0.014318600 0.046199722 -0.016953571 10 1 0.002628718 0.001054511 -0.000357225 11 1 -0.000742609 -0.005797763 -0.000534129 12 1 -0.004998912 0.003445441 0.000130941 13 6 0.002773363 0.014134980 0.016271402 14 1 -0.004394086 -0.002608465 0.000252284 15 1 0.004870747 0.000449990 -0.005097839 16 6 0.012546422 -0.008873939 0.015886256 17 1 -0.005736149 -0.000470747 0.001287277 18 1 0.003852426 0.002692260 -0.005051288 19 8 0.036663889 -0.075822446 -0.045976814 20 8 0.029448688 0.038356031 -0.019742234 21 6 -0.052034670 -0.005628894 0.057959780 22 1 -0.001720071 0.009251401 0.014083973 23 1 -0.017424356 0.015314847 -0.003937224 ------------------------------------------------------------------- Cartesian Forces: Max 0.075822446 RMS 0.024777508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077051237 RMS 0.011454162 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 --- 0.00579 0.00770 0.01358 0.01715 0.02084 Eigenvalues --- 0.02286 0.02968 0.03240 0.03632 0.03731 Eigenvalues --- 0.04425 0.04629 0.04666 0.04896 0.05006 Eigenvalues --- 0.05134 0.05152 0.05512 0.06494 0.07122 Eigenvalues --- 0.07731 0.07788 0.07900 0.07901 0.08148 Eigenvalues --- 0.08890 0.09016 0.09116 0.09167 0.09183 Eigenvalues --- 0.09518 0.10115 0.10929 0.11405 0.11788 Eigenvalues --- 0.12617 0.16791 0.19142 0.20537 0.24418 Eigenvalues --- 0.25529 0.25920 0.26143 0.27528 0.28112 Eigenvalues --- 0.29635 0.29839 0.31461 0.31462 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.36826 0.37230 0.37230 Eigenvalues --- 0.38885 0.40607 0.51665 RFO step: Lambda=-9.69997943D-02 EMin= 5.79137695D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.03195690 RMS(Int)= 0.00299372 Iteration 2 RMS(Cart)= 0.00350979 RMS(Int)= 0.00048396 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00048395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94741 -0.01631 0.00000 -0.02562 -0.02539 2.92203 R2 2.53223 0.03756 0.00000 0.02999 0.03058 2.56281 R3 2.11616 -0.00881 0.00000 -0.01174 -0.01174 2.10441 R4 2.88417 0.01651 0.00000 0.02479 0.02473 2.90890 R5 2.11840 -0.00494 0.00000 -0.00660 -0.00660 2.11180 R6 2.88414 0.01419 0.00000 0.01893 0.01879 2.90293 R7 2.94741 -0.01512 0.00000 -0.02302 -0.02278 2.92463 R8 2.88416 0.02105 0.00000 0.03090 0.03085 2.91501 R9 2.11842 -0.00520 0.00000 -0.00695 -0.00695 2.11146 R10 2.88415 0.01372 0.00000 0.01770 0.01755 2.90170 R11 2.11615 -0.00834 0.00000 -0.01112 -0.01112 2.10503 R12 2.11615 -0.00021 0.00000 -0.00028 -0.00028 2.11587 R13 2.87795 0.02085 0.00000 0.03184 0.03141 2.90936 R14 2.70231 0.00674 0.00000 0.00504 0.00482 2.70713 R15 2.11615 -0.00097 0.00000 -0.00130 -0.00130 2.11486 R16 2.70231 -0.02958 0.00000 -0.03084 -0.03080 2.67151 R17 2.11617 -0.00504 0.00000 -0.00672 -0.00672 2.10945 R18 2.11615 -0.00677 0.00000 -0.00902 -0.00902 2.10712 R19 2.87796 0.01257 0.00000 0.01406 0.01363 2.89159 R20 2.11616 -0.00572 0.00000 -0.00762 -0.00762 2.10854 R21 2.11615 -0.00664 0.00000 -0.00885 -0.00885 2.10730 R22 3.89824 -0.07705 0.00000 -0.23450 -0.23427 3.66397 R23 2.70231 -0.04147 0.00000 -0.04643 -0.04627 2.65604 R24 2.02201 0.00306 0.00000 0.00359 0.00359 2.02559 R25 2.02201 0.00456 0.00000 0.00535 0.00535 2.02736 A1 1.97285 0.00112 0.00000 0.00668 0.00648 1.97933 A2 1.88167 0.01388 0.00000 0.04899 0.04672 1.92839 A3 1.92433 0.01108 0.00000 0.04857 0.04607 1.97040 A4 1.87517 -0.01228 0.00000 -0.03250 -0.03259 1.84259 A5 1.97283 0.00202 0.00000 0.00630 0.00646 1.97929 A6 1.87520 0.00620 0.00000 0.01341 0.01348 1.88868 A7 1.91767 0.00673 0.00000 0.02033 0.02040 1.93807 A8 1.90352 0.00118 0.00000 0.00150 0.00168 1.90520 A9 1.91767 -0.00401 0.00000 -0.00969 -0.00996 1.90771 A10 1.87513 -0.01054 0.00000 -0.02760 -0.02769 1.84744 A11 1.97285 0.00235 0.00000 0.00644 0.00655 1.97940 A12 1.87520 0.00501 0.00000 0.01124 0.01133 1.88653 A13 1.91768 0.00488 0.00000 0.01509 0.01515 1.93284 A14 1.90358 0.00201 0.00000 0.00394 0.00411 1.90769 A15 1.91763 -0.00379 0.00000 -0.00949 -0.00973 1.90790 A16 1.97284 0.00224 0.00000 0.00978 0.00948 1.98232 A17 1.92433 0.01107 0.00000 0.04852 0.04587 1.97021 A18 1.88171 0.01345 0.00000 0.04874 0.04632 1.92803 A19 1.91071 0.00088 0.00000 0.00922 0.00908 1.91979 A20 1.91766 0.00390 0.00000 0.00918 0.00900 1.92666 A21 1.91064 0.00359 0.00000 0.00185 0.00196 1.91260 A22 1.92435 0.00187 0.00000 0.00457 0.00454 1.92889 A23 1.87568 0.00401 0.00000 0.01311 0.01311 1.88879 A24 1.92430 -0.01419 0.00000 -0.03771 -0.03794 1.88636 A25 1.91767 -0.00362 0.00000 -0.00739 -0.00741 1.91026 A26 1.91063 0.00250 0.00000 0.00910 0.00907 1.91970 A27 1.91071 0.00859 0.00000 0.01437 0.01439 1.92511 A28 1.92431 0.00266 0.00000 0.00538 0.00536 1.92968 A29 1.92436 -0.00968 0.00000 -0.02231 -0.02237 1.90199 A30 1.87566 -0.00021 0.00000 0.00136 0.00122 1.87688 A31 1.91065 -0.00161 0.00000 -0.00253 -0.00250 1.90814 A32 1.91069 -0.00013 0.00000 -0.00067 -0.00064 1.91005 A33 1.91766 0.00273 0.00000 0.00575 0.00562 1.92328 A34 1.87565 -0.00032 0.00000 -0.00251 -0.00252 1.87312 A35 1.92434 0.00152 0.00000 0.00423 0.00428 1.92862 A36 1.92436 -0.00228 0.00000 -0.00450 -0.00448 1.91988 A37 1.91767 0.00181 0.00000 0.00498 0.00487 1.92253 A38 1.91068 -0.00006 0.00000 0.00064 0.00064 1.91132 A39 1.91069 -0.00060 0.00000 -0.00173 -0.00168 1.90901 A40 1.92436 0.00088 0.00000 0.00237 0.00242 1.92678 A41 1.92433 -0.00147 0.00000 -0.00333 -0.00333 1.92101 A42 1.87561 -0.00063 0.00000 -0.00312 -0.00313 1.87247 A43 1.65456 0.01376 0.00000 0.03699 0.03697 1.69153 A44 1.91063 -0.00553 0.00000 -0.01156 -0.01152 1.89911 A45 1.57342 0.01779 0.00000 0.04063 0.04116 1.61458 A46 1.96754 -0.01469 0.00000 -0.03865 -0.03913 1.92841 A47 1.96754 -0.02087 0.00000 -0.05486 -0.05580 1.91174 A48 1.96754 -0.00647 0.00000 -0.00772 -0.00784 1.95970 A49 1.96754 0.00948 0.00000 0.02660 0.02708 1.99462 A50 1.98357 0.01374 0.00000 0.03160 0.03015 2.01373 D1 -1.02359 -0.00606 0.00000 -0.01245 -0.01265 -1.03624 D2 3.14103 -0.00730 0.00000 -0.01949 -0.01972 3.12132 D3 1.02245 -0.00782 0.00000 -0.02053 -0.02069 1.00175 D4 1.10790 0.01845 0.00000 0.08775 0.08819 1.19609 D5 -1.01066 0.01720 0.00000 0.08072 0.08112 -0.92954 D6 -3.12925 0.01669 0.00000 0.07968 0.08015 -3.04910 D7 0.00091 0.00032 0.00000 0.00033 0.00031 0.00122 D8 2.10837 0.02701 0.00000 0.10420 0.10509 2.21346 D9 -2.10650 -0.02618 0.00000 -0.10178 -0.10265 -2.20915 D10 0.00096 0.00052 0.00000 0.00210 0.00213 0.00309 D11 -1.12743 0.00101 0.00000 -0.00533 -0.00519 -1.13263 D12 0.98826 0.00636 0.00000 0.01201 0.01223 1.00050 D13 3.10386 -0.00645 0.00000 -0.02766 -0.02774 3.07612 D14 1.02534 -0.00022 0.00000 -0.00590 -0.00595 1.01940 D15 3.14104 0.00512 0.00000 0.01143 0.01148 -3.13066 D16 -1.02655 -0.00769 0.00000 -0.02824 -0.02849 -1.05504 D17 3.12829 -0.00029 0.00000 -0.00439 -0.00449 3.12380 D18 -1.03920 0.00506 0.00000 0.01294 0.01293 -1.02626 D19 1.07640 -0.00775 0.00000 -0.02673 -0.02704 1.04936 D20 -0.98925 0.00709 0.00000 0.02127 0.02133 -0.96791 D21 -3.10495 0.00489 0.00000 0.01478 0.01482 -3.09013 D22 1.12643 0.00603 0.00000 0.01919 0.01922 1.14565 D23 1.03819 -0.00344 0.00000 -0.00903 -0.00900 1.02919 D24 -1.07751 -0.00563 0.00000 -0.01552 -0.01551 -1.09302 D25 -3.12932 -0.00449 0.00000 -0.01111 -0.01111 -3.14043 D26 3.14114 0.00310 0.00000 0.01091 0.01094 -3.13110 D27 1.02544 0.00090 0.00000 0.00442 0.00443 1.02988 D28 -1.02637 0.00205 0.00000 0.00883 0.00883 -1.01754 D29 1.02250 0.00723 0.00000 0.01643 0.01670 1.03920 D30 -1.10901 -0.01769 0.00000 -0.08554 -0.08597 -1.19499 D31 3.14107 0.00755 0.00000 0.02038 0.02064 -3.12148 D32 1.00955 -0.01736 0.00000 -0.08160 -0.08203 0.92752 D33 -1.02357 0.00772 0.00000 0.02026 0.02045 -1.00312 D34 3.12810 -0.01719 0.00000 -0.08171 -0.08222 3.04588 D35 -0.98938 -0.00394 0.00000 -0.00511 -0.00518 -0.99455 D36 1.12623 -0.00135 0.00000 0.00266 0.00252 1.12876 D37 -3.10509 0.00486 0.00000 0.01801 0.01808 -3.08701 D38 3.14103 -0.00308 0.00000 -0.00464 -0.00460 3.13643 D39 -1.02654 -0.00049 0.00000 0.00313 0.00310 -1.02344 D40 1.02531 0.00572 0.00000 0.01848 0.01866 1.04397 D41 1.03808 -0.00267 0.00000 -0.00471 -0.00462 1.03347 D42 -3.12949 -0.00008 0.00000 0.00307 0.00308 -3.12641 D43 -1.07764 0.00613 0.00000 0.01841 0.01864 -1.05899 D44 3.10397 -0.00442 0.00000 -0.01404 -0.01405 3.08992 D45 -1.12737 -0.00582 0.00000 -0.01894 -0.01893 -1.14630 D46 0.98833 -0.00700 0.00000 -0.02130 -0.02133 0.96700 D47 1.07656 0.00426 0.00000 0.01039 0.01038 1.08693 D48 3.12840 0.00286 0.00000 0.00549 0.00550 3.13390 D49 -1.03909 0.00168 0.00000 0.00313 0.00311 -1.03598 D50 -1.02642 -0.00066 0.00000 -0.00477 -0.00478 -1.03120 D51 1.02542 -0.00206 0.00000 -0.00967 -0.00966 1.01576 D52 3.14112 -0.00324 0.00000 -0.01203 -0.01205 3.12907 D53 0.00090 -0.00142 0.00000 -0.00432 -0.00436 -0.00346 D54 -2.10647 -0.00389 0.00000 -0.01431 -0.01428 -2.12075 D55 2.10841 0.00072 0.00000 -0.00549 -0.00529 2.10312 D56 2.10839 0.00339 0.00000 0.01599 0.01591 2.12431 D57 0.00102 0.00092 0.00000 0.00600 0.00599 0.00701 D58 -2.06728 0.00553 0.00000 0.01482 0.01498 -2.05230 D59 -2.10647 0.00069 0.00000 0.01160 0.01149 -2.09498 D60 2.06934 -0.00178 0.00000 0.00161 0.00157 2.07091 D61 0.00104 0.00284 0.00000 0.01043 0.01056 0.01160 D62 -2.79432 0.00909 0.00000 0.03551 0.03559 -2.75873 D63 1.41514 0.00374 0.00000 0.01589 0.01582 1.43096 D64 -0.68275 0.00724 0.00000 0.02418 0.02436 -0.65838 D65 2.53710 -0.00901 0.00000 -0.01684 -0.01708 2.52003 D66 0.42544 -0.00390 0.00000 -0.00276 -0.00285 0.42259 D67 -1.67242 -0.00139 0.00000 0.00279 0.00272 -1.66971 D68 0.00078 -0.00069 0.00000 -0.00148 -0.00145 -0.00067 D69 2.10825 0.00097 0.00000 0.00404 0.00407 2.11232 D70 -2.10668 -0.00017 0.00000 -0.00041 -0.00036 -2.10704 D71 -2.10662 -0.00142 0.00000 -0.00475 -0.00475 -2.11138 D72 0.00085 0.00024 0.00000 0.00076 0.00076 0.00161 D73 2.06910 -0.00090 0.00000 -0.00368 -0.00367 2.06544 D74 2.10826 -0.00055 0.00000 -0.00149 -0.00151 2.10675 D75 -2.06745 0.00111 0.00000 0.00402 0.00401 -2.06344 D76 0.00080 -0.00003 0.00000 -0.00042 -0.00042 0.00038 D77 -0.74961 -0.00643 0.00000 -0.00845 -0.00859 -0.75819 D78 -2.75391 -0.00464 0.00000 -0.01114 -0.01022 -2.76413 D79 1.25470 0.00815 0.00000 0.02887 0.02727 1.28198 D80 0.80465 0.00120 0.00000 0.00639 0.00643 0.81107 D81 2.80896 -0.00802 0.00000 -0.01892 -0.01927 2.78969 D82 -1.19966 0.01410 0.00000 0.04280 0.04261 -1.15705 Item Value Threshold Converged? Maximum Force 0.077051 0.000450 NO RMS Force 0.011454 0.000300 NO Maximum Displacement 0.137554 0.001800 NO RMS Displacement 0.034046 0.001200 NO Predicted change in Energy=-4.685658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037357 0.806292 -0.033878 2 6 0 0.504446 0.695577 0.005275 3 6 0 -0.351861 3.139359 -0.012491 4 6 0 -1.485558 2.086242 -0.042268 5 1 0 -1.450814 0.196981 -0.869290 6 1 0 -2.188016 2.293740 -0.881522 7 6 0 1.003129 1.422541 -1.256610 8 1 0 0.659153 0.878709 -2.172900 9 6 0 0.499709 2.877395 -1.271730 10 1 0 -0.106845 3.073908 -2.191477 11 1 0 -0.724560 4.192619 0.001139 12 1 0 0.873214 -0.358977 0.032975 13 6 0 0.501268 2.886267 1.238876 14 1 0 1.358200 3.601487 1.252676 15 1 0 -0.109870 3.082747 2.150592 16 6 0 1.008012 1.442488 1.249603 17 1 0 2.123419 1.422001 1.270561 18 1 0 0.649712 0.918049 2.166182 19 8 0 1.612629 3.748655 -1.301193 20 8 0 2.435452 1.447629 -1.261867 21 6 0 2.867289 2.498252 -2.089621 22 1 0 3.875434 2.794472 -1.877816 23 1 0 2.635874 2.364959 -3.128682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546269 0.000000 3 C 2.431782 2.589526 0.000000 4 C 1.356181 2.428235 1.547646 0.000000 5 H 1.113607 2.199206 3.255671 2.062639 0.000000 6 H 2.062769 3.254210 2.200398 1.113934 2.222614 7 C 2.457319 1.539322 2.516206 2.847575 2.770171 8 H 2.731082 2.191328 3.286344 3.255382 2.572181 9 C 2.860825 2.528061 1.542556 2.465519 3.339329 10 H 3.265451 3.294822 2.193695 2.737779 3.439643 11 H 3.400923 3.706720 1.117339 2.240050 4.153338 12 H 2.238884 1.117516 3.706916 3.398317 2.554267 13 C 2.883325 2.514140 1.535514 2.495765 3.935384 14 H 3.899619 3.275548 2.176814 3.472723 4.897342 15 H 3.288523 3.267774 2.177312 2.773837 4.386965 16 C 2.497119 1.536166 2.514261 2.881187 3.476611 17 H 3.474358 2.179384 3.274531 3.897365 4.342209 18 H 2.774699 2.177180 3.268636 3.286534 3.761149 19 O 4.157645 3.500887 2.427183 3.734604 4.710161 20 O 3.738940 2.428994 3.491706 4.155667 4.101378 21 C 4.725999 3.636103 3.884381 4.827906 5.042923 22 H 5.611460 4.394878 4.633402 5.710609 6.011073 23 H 5.049741 4.141438 4.385990 5.156533 5.148398 6 7 8 9 10 6 H 0.000000 7 C 3.329127 0.000000 8 H 3.431668 1.119670 0.000000 9 C 2.777910 1.539565 2.198244 0.000000 10 H 2.579907 2.198416 2.325080 1.119133 0.000000 11 H 2.554709 3.498595 4.197988 2.202008 2.537844 12 H 4.152630 2.203114 2.538419 3.509397 4.206352 13 C 3.475546 2.936291 3.961746 2.510622 3.488887 14 H 4.340582 3.342214 4.431338 2.762959 3.779800 15 H 3.759645 3.950199 4.913427 3.482247 4.342079 16 C 3.934580 2.506297 3.486127 2.945243 3.968057 17 H 4.896924 2.764352 3.781093 3.349307 4.437182 18 H 4.385627 3.477775 4.339270 3.959896 4.920295 19 O 4.091186 2.405054 3.147314 1.413702 2.050483 20 O 4.715615 1.432553 2.075787 2.406540 3.157885 21 C 5.201677 2.307846 2.739657 2.533403 3.031044 22 H 6.165125 3.243182 3.755221 3.430705 4.004375 23 H 5.322097 2.656814 2.651393 2.876467 2.983868 11 12 13 14 15 11 H 0.000000 12 H 4.823994 0.000000 13 C 2.177430 3.481975 0.000000 14 H 2.500734 4.172308 1.116272 0.000000 15 H 2.495958 4.158873 1.115042 1.797380 0.000000 16 C 3.481909 2.177988 1.530164 2.187217 2.179884 17 H 4.171180 2.503301 2.185510 2.309987 2.918924 18 H 4.159188 2.496261 2.180783 2.921864 2.294151 19 O 2.712125 4.381709 2.903581 2.570727 3.914748 20 O 4.372165 2.716804 3.473394 3.481738 4.560390 21 C 4.488155 4.079890 4.102134 3.829546 5.213877 22 H 5.161902 4.754859 4.594257 4.097282 5.673960 23 H 4.942533 4.530217 4.889159 4.728398 5.993752 16 17 18 19 20 16 C 0.000000 17 H 1.115792 0.000000 18 H 1.115137 1.796640 0.000000 19 O 3.491494 3.505445 4.578452 0.000000 20 O 2.888788 2.551708 3.901389 2.444035 0.000000 21 C 3.965093 3.605895 5.052380 1.938892 1.405513 22 H 4.453170 3.855582 5.502741 2.522548 2.065654 23 H 4.761331 4.528259 5.837291 2.510252 2.089656 21 22 23 21 C 0.000000 22 H 1.071897 0.000000 23 H 1.072832 1.812638 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 -1.909494 -0.799058 -0.882348 2 6 0 -0.732238 -1.321361 -0.026651 3 6 0 -0.933758 1.260303 -0.033505 4 6 0 -2.015336 0.552984 -0.885031 5 1 0 -1.868733 -1.232479 -1.907338 6 1 0 -2.045357 0.983101 -1.912137 7 6 0 0.533267 -0.692785 -0.637308 8 1 0 0.688457 -1.077821 -1.677176 9 6 0 0.420972 0.842674 -0.641594 10 1 0 0.511493 1.240506 -1.683705 11 1 0 -1.035835 2.372901 -0.021144 12 1 0 -0.657490 -2.436214 -0.007815 13 6 0 -1.032112 0.725280 1.402419 14 1 0 -0.224944 1.182626 2.023208 15 1 0 -2.007375 1.032753 1.846988 16 6 0 -0.912523 -0.800197 1.407118 17 1 0 -0.045198 -1.120341 2.031815 18 1 0 -1.827939 -1.254361 1.853526 19 8 0 1.485747 1.383584 0.114861 20 8 0 1.675487 -1.052839 0.148759 21 6 0 2.698046 -0.116661 -0.082358 22 1 0 3.430180 -0.112882 0.700540 23 1 0 3.091928 -0.130831 -1.080168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9678775 1.1213023 1.0217317 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 385.2783712898 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.010104 0.000983 0.007290 Ang= -1.43 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) = 0.253128949445E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0007 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 0.026411601 0.015259156 -0.052902002 2 6 -0.008899922 -0.016351036 0.027239623 3 6 -0.020611799 0.003246009 0.028429262 4 6 0.031311859 0.004455011 -0.052899524 5 1 -0.009755118 -0.017558646 0.030063178 6 1 -0.019132876 0.007921548 0.029981963 7 6 -0.017069637 -0.019922061 -0.012344381 8 1 0.003534166 0.000376949 0.001291932 9 6 0.003286062 0.028474440 -0.008435542 10 1 0.001479066 0.000194619 0.001134353 11 1 -0.000456203 -0.004897623 -0.001963692 12 1 -0.003851442 0.003223367 -0.001684862 13 6 0.001416999 0.008943403 0.009156025 14 1 -0.003242773 -0.002470935 -0.000180848 15 1 0.003379861 0.000613061 -0.003801953 16 6 0.007397469 -0.005790470 0.009107512 17 1 -0.004445940 -0.000081842 0.000424963 18 1 0.002850792 0.001637144 -0.003776081 19 8 0.049222177 -0.064566052 -0.044848360 20 8 0.020590291 0.020449400 -0.010876152 21 6 -0.049078813 0.017618639 0.048602851 22 1 -0.001097693 0.007432429 0.010861877 23 1 -0.013238129 0.011793490 -0.002580142 ------------------------------------------------------------------- Cartesian Forces: Max 0.064566052 RMS 0.020805281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077359053 RMS 0.009188601 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= -4.94D-02 DEPred=-4.69D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 5.0454D-01 1.2273D+00 Trust test= 1.05D+00 RLast= 4.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.597 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05202493 RMS(Int)= 0.02117061 Iteration 2 RMS(Cart)= 0.02075986 RMS(Int)= 0.00439053 Iteration 3 RMS(Cart)= 0.00359398 RMS(Int)= 0.00299739 Iteration 4 RMS(Cart)= 0.00000437 RMS(Int)= 0.00299739 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00299739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92203 -0.01188 -0.05078 0.00000 -0.04917 2.87286 R2 2.56281 0.01215 0.06115 0.00000 0.06514 2.62795 R3 2.10441 -0.00932 -0.02349 0.00000 -0.02349 2.08093 R4 2.90890 0.00602 0.04946 0.00000 0.04903 2.95793 R5 2.11180 -0.00435 -0.01321 0.00000 -0.01321 2.09859 R6 2.90293 0.00580 0.03759 0.00000 0.03669 2.93963 R7 2.92463 -0.01153 -0.04556 0.00000 -0.04389 2.88074 R8 2.91501 0.01005 0.06170 0.00000 0.06124 2.97625 R9 2.11146 -0.00449 -0.01390 0.00000 -0.01390 2.09756 R10 2.90170 0.00559 0.03510 0.00000 0.03410 2.93580 R11 2.10503 -0.00905 -0.02224 0.00000 -0.02224 2.08279 R12 2.11587 -0.00233 -0.00055 0.00000 -0.00055 2.11532 R13 2.90936 0.01027 0.06281 0.00000 0.05954 2.96889 R14 2.70713 0.00684 0.00965 0.00000 0.00839 2.71552 R15 2.11486 -0.00170 -0.00260 0.00000 -0.00260 2.11226 R16 2.67151 -0.01193 -0.06160 0.00000 -0.06139 2.61012 R17 2.10945 -0.00407 -0.01343 0.00000 -0.01343 2.09602 R18 2.10712 -0.00485 -0.01804 0.00000 -0.01804 2.08908 R19 2.89159 0.00432 0.02727 0.00000 0.02459 2.91618 R20 2.10854 -0.00443 -0.01524 0.00000 -0.01524 2.09330 R21 2.10730 -0.00479 -0.01770 0.00000 -0.01770 2.08960 R22 3.66397 -0.07736 -0.46854 0.00000 -0.46690 3.19707 R23 2.65604 -0.02086 -0.09255 0.00000 -0.09117 2.56486 R24 2.02559 0.00317 0.00717 0.00000 0.00717 2.03276 R25 2.02736 0.00389 0.01070 0.00000 0.01070 2.03806 A1 1.97933 0.00155 0.01296 0.00000 0.01147 1.99080 A2 1.92839 0.01066 0.09344 0.00000 0.07871 2.00710 A3 1.97040 0.00739 0.09214 0.00000 0.07644 2.04684 A4 1.84259 -0.00909 -0.06517 0.00000 -0.06549 1.77710 A5 1.97929 0.00242 0.01292 0.00000 0.01378 1.99307 A6 1.88868 0.00428 0.02695 0.00000 0.02745 1.91613 A7 1.93807 0.00468 0.04079 0.00000 0.04109 1.97916 A8 1.90520 0.00110 0.00336 0.00000 0.00449 1.90970 A9 1.90771 -0.00343 -0.01993 0.00000 -0.02157 1.88614 A10 1.84744 -0.00753 -0.05538 0.00000 -0.05574 1.79170 A11 1.97940 0.00239 0.01311 0.00000 0.01364 1.99304 A12 1.88653 0.00342 0.02267 0.00000 0.02338 1.90991 A13 1.93284 0.00311 0.03031 0.00000 0.03058 1.96342 A14 1.90769 0.00182 0.00822 0.00000 0.00928 1.91698 A15 1.90790 -0.00318 -0.01946 0.00000 -0.02093 1.88697 A16 1.98232 0.00257 0.01896 0.00000 0.01681 1.99912 A17 1.97021 0.00733 0.09175 0.00000 0.07529 2.04549 A18 1.92803 0.01010 0.09264 0.00000 0.07709 2.00512 A19 1.91979 0.00101 0.01817 0.00000 0.01730 1.93709 A20 1.92666 0.00289 0.01799 0.00000 0.01691 1.94356 A21 1.91260 0.00314 0.00392 0.00000 0.00472 1.91732 A22 1.92889 0.00080 0.00909 0.00000 0.00903 1.93792 A23 1.88879 0.00404 0.02622 0.00000 0.02617 1.91497 A24 1.88636 -0.01203 -0.07588 0.00000 -0.07746 1.80890 A25 1.91026 -0.00356 -0.01482 0.00000 -0.01486 1.89539 A26 1.91970 0.00152 0.01814 0.00000 0.01795 1.93765 A27 1.92511 0.00804 0.02879 0.00000 0.02891 1.95402 A28 1.92968 0.00207 0.01073 0.00000 0.01065 1.94033 A29 1.90199 -0.00788 -0.04473 0.00000 -0.04524 1.85676 A30 1.87688 -0.00012 0.00245 0.00000 0.00167 1.87855 A31 1.90814 -0.00102 -0.00500 0.00000 -0.00481 1.90333 A32 1.91005 -0.00002 -0.00128 0.00000 -0.00110 1.90895 A33 1.92328 0.00134 0.01125 0.00000 0.01041 1.93369 A34 1.87312 -0.00021 -0.00505 0.00000 -0.00517 1.86795 A35 1.92862 0.00148 0.00856 0.00000 0.00875 1.93737 A36 1.91988 -0.00163 -0.00895 0.00000 -0.00866 1.91123 A37 1.92253 0.00072 0.00973 0.00000 0.00899 1.93153 A38 1.91132 0.00000 0.00127 0.00000 0.00130 1.91262 A39 1.90901 -0.00039 -0.00335 0.00000 -0.00303 1.90598 A40 1.92678 0.00104 0.00484 0.00000 0.00505 1.93183 A41 1.92101 -0.00100 -0.00665 0.00000 -0.00650 1.91451 A42 1.87247 -0.00041 -0.00627 0.00000 -0.00637 1.86610 A43 1.69153 0.01246 0.07395 0.00000 0.07405 1.76559 A44 1.89911 -0.00567 -0.02305 0.00000 -0.02258 1.87653 A45 1.61458 0.01614 0.08231 0.00000 0.08525 1.69983 A46 1.92841 -0.01244 -0.07826 0.00000 -0.08042 1.84800 A47 1.91174 -0.01718 -0.11159 0.00000 -0.11633 1.79542 A48 1.95970 -0.00426 -0.01569 0.00000 -0.01688 1.94281 A49 1.99462 0.00658 0.05416 0.00000 0.05608 2.05070 A50 2.01373 0.00973 0.06031 0.00000 0.05130 2.06503 D1 -1.03624 -0.00421 -0.02531 0.00000 -0.02643 -1.06267 D2 3.12132 -0.00526 -0.03943 0.00000 -0.04063 3.08069 D3 1.00175 -0.00552 -0.04139 0.00000 -0.04220 0.95955 D4 1.19609 0.01605 0.17637 0.00000 0.17843 1.37451 D5 -0.92954 0.01499 0.16224 0.00000 0.16423 -0.76531 D6 -3.04910 0.01473 0.16029 0.00000 0.16266 -2.88645 D7 0.00122 0.00024 0.00061 0.00000 0.00053 0.00175 D8 2.21346 0.02272 0.21018 0.00000 0.21433 2.42779 D9 -2.20915 -0.02211 -0.20531 0.00000 -0.20943 -2.41858 D10 0.00309 0.00037 0.00426 0.00000 0.00437 0.00746 D11 -1.13263 0.00016 -0.01039 0.00000 -0.00948 -1.14211 D12 1.00050 0.00376 0.02447 0.00000 0.02595 1.02645 D13 3.07612 -0.00732 -0.05547 0.00000 -0.05591 3.02021 D14 1.01940 0.00002 -0.01189 0.00000 -0.01219 1.00721 D15 -3.13066 0.00362 0.02296 0.00000 0.02325 -3.10742 D16 -1.05504 -0.00746 -0.05698 0.00000 -0.05862 -1.11366 D17 3.12380 -0.00058 -0.00899 0.00000 -0.00964 3.11416 D18 -1.02626 0.00302 0.02587 0.00000 0.02579 -1.00047 D19 1.04936 -0.00806 -0.05407 0.00000 -0.05608 0.99329 D20 -0.96791 0.00591 0.04266 0.00000 0.04275 -0.92516 D21 -3.09013 0.00415 0.02965 0.00000 0.02973 -3.06040 D22 1.14565 0.00488 0.03844 0.00000 0.03842 1.18406 D23 1.02919 -0.00197 -0.01800 0.00000 -0.01783 1.01137 D24 -1.09302 -0.00373 -0.03102 0.00000 -0.03085 -1.12387 D25 -3.14043 -0.00301 -0.02222 0.00000 -0.02216 3.12059 D26 -3.13110 0.00233 0.02188 0.00000 0.02192 -3.10918 D27 1.02988 0.00057 0.00887 0.00000 0.00890 1.03877 D28 -1.01754 0.00130 0.01766 0.00000 0.01758 -0.99996 D29 1.03920 0.00536 0.03339 0.00000 0.03477 1.07397 D30 -1.19499 -0.01525 -0.17195 0.00000 -0.17395 -1.36893 D31 -3.12148 0.00551 0.04128 0.00000 0.04260 -3.07888 D32 0.92752 -0.01510 -0.16406 0.00000 -0.16612 0.76140 D33 -1.00312 0.00544 0.04091 0.00000 0.04180 -0.96132 D34 3.04588 -0.01517 -0.16443 0.00000 -0.16692 2.87896 D35 -0.99455 -0.00186 -0.01035 0.00000 -0.01088 -1.00543 D36 1.12876 -0.00061 0.00505 0.00000 0.00413 1.13289 D37 -3.08701 0.00512 0.03617 0.00000 0.03666 -3.05035 D38 3.13643 -0.00178 -0.00920 0.00000 -0.00897 3.12746 D39 -1.02344 -0.00054 0.00620 0.00000 0.00603 -1.01741 D40 1.04397 0.00519 0.03732 0.00000 0.03856 1.08254 D41 1.03347 -0.00096 -0.00923 0.00000 -0.00867 1.02480 D42 -3.12641 0.00028 0.00617 0.00000 0.00634 -3.12007 D43 -1.05899 0.00601 0.03729 0.00000 0.03887 -1.02012 D44 3.08992 -0.00372 -0.02811 0.00000 -0.02804 3.06187 D45 -1.14630 -0.00458 -0.03786 0.00000 -0.03765 -1.18395 D46 0.96700 -0.00576 -0.04265 0.00000 -0.04250 0.92450 D47 1.08693 0.00238 0.02075 0.00000 0.02058 1.10751 D48 3.13390 0.00153 0.01100 0.00000 0.01097 -3.13831 D49 -1.03598 0.00035 0.00621 0.00000 0.00612 -1.02986 D50 -1.03120 -0.00059 -0.00956 0.00000 -0.00962 -1.04082 D51 1.01576 -0.00144 -0.01932 0.00000 -0.01922 0.99654 D52 3.12907 -0.00262 -0.02411 0.00000 -0.02407 3.10500 D53 -0.00346 -0.00118 -0.00872 0.00000 -0.00899 -0.01245 D54 -2.12075 -0.00208 -0.02856 0.00000 -0.02839 -2.14915 D55 2.10312 0.00163 -0.01058 0.00000 -0.00941 2.09371 D56 2.12431 0.00257 0.03182 0.00000 0.03133 2.15564 D57 0.00701 0.00167 0.01199 0.00000 0.01193 0.01894 D58 -2.05230 0.00538 0.02996 0.00000 0.03091 -2.02139 D59 -2.09498 0.00069 0.02298 0.00000 0.02224 -2.07274 D60 2.07091 -0.00020 0.00314 0.00000 0.00284 2.07375 D61 0.01160 0.00351 0.02112 0.00000 0.02182 0.03342 D62 -2.75873 0.01084 0.07118 0.00000 0.07171 -2.68702 D63 1.43096 0.00536 0.03165 0.00000 0.03115 1.46211 D64 -0.65838 0.00893 0.04872 0.00000 0.04978 -0.60861 D65 2.52003 -0.00651 -0.03416 0.00000 -0.03567 2.48435 D66 0.42259 -0.00210 -0.00571 0.00000 -0.00622 0.41636 D67 -1.66971 -0.00009 0.00543 0.00000 0.00493 -1.66478 D68 -0.00067 -0.00050 -0.00290 0.00000 -0.00272 -0.00339 D69 2.11232 0.00065 0.00813 0.00000 0.00825 2.12057 D70 -2.10704 0.00017 -0.00072 0.00000 -0.00051 -2.10755 D71 -2.11138 -0.00107 -0.00951 0.00000 -0.00945 -2.12083 D72 0.00161 0.00008 0.00153 0.00000 0.00153 0.00314 D73 2.06544 -0.00040 -0.00733 0.00000 -0.00723 2.05820 D74 2.10675 -0.00071 -0.00301 0.00000 -0.00304 2.10371 D75 -2.06344 0.00045 0.00802 0.00000 0.00794 -2.05550 D76 0.00038 -0.00004 -0.00084 0.00000 -0.00083 -0.00044 D77 -0.75819 -0.00349 -0.01718 0.00000 -0.01805 -0.77624 D78 -2.76413 -0.00306 -0.02044 0.00000 -0.01416 -2.77829 D79 1.28198 0.00650 0.05454 0.00000 0.04452 1.32650 D80 0.81107 0.00084 0.01285 0.00000 0.01324 0.82431 D81 2.78969 -0.00634 -0.03854 0.00000 -0.04037 2.74932 D82 -1.15705 0.01037 0.08523 0.00000 0.08406 -1.07299 Item Value Threshold Converged? Maximum Force 0.077359 0.000450 NO RMS Force 0.009189 0.000300 NO Maximum Displacement 0.269071 0.001800 NO RMS Displacement 0.067214 0.001200 NO Predicted change in Energy=-7.357095D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002495 0.806096 -0.104703 2 6 0 0.505072 0.650789 0.014803 3 6 0 -0.320376 3.161767 -0.039010 4 6 0 -1.436093 2.127144 -0.131683 5 1 0 -1.489610 0.100873 -0.796059 6 1 0 -2.243643 2.377956 -0.838598 7 6 0 1.005162 1.367262 -1.283903 8 1 0 0.674785 0.814307 -2.199378 9 6 0 0.533334 2.865134 -1.328853 10 1 0 -0.054592 3.075557 -2.255919 11 1 0 -0.676449 4.212273 0.002301 12 1 0 0.849000 -0.401853 0.098032 13 6 0 0.531939 2.890317 1.231193 14 1 0 1.389482 3.593560 1.248914 15 1 0 -0.075257 3.097522 2.131468 16 6 0 1.016989 1.425691 1.262726 17 1 0 2.123173 1.380552 1.299843 18 1 0 0.643767 0.929175 2.177551 19 8 0 1.680049 3.633547 -1.377213 20 8 0 2.438799 1.463879 -1.266776 21 6 0 2.785442 2.531505 -2.029786 22 1 0 3.760466 2.900993 -1.765362 23 1 0 2.513115 2.507345 -3.073055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520250 0.000000 3 C 2.453322 2.643723 0.000000 4 C 1.390649 2.443196 1.524421 0.000000 5 H 1.101178 2.222310 3.362931 2.133081 0.000000 6 H 2.133026 3.356611 2.225457 1.102167 2.399059 7 C 2.395016 1.565267 2.554810 2.804417 2.840003 8 H 2.683467 2.226688 3.341872 3.233375 2.676359 9 C 2.845514 2.590277 1.574962 2.420018 3.466599 10 H 3.267523 3.368814 2.234448 2.705626 3.610985 11 H 3.423419 3.752375 1.109981 2.223235 4.266406 12 H 2.219972 1.110526 3.753080 3.416175 2.553670 13 C 2.912573 2.548688 1.553557 2.512571 3.997175 14 H 3.914561 3.311361 2.183760 3.469913 4.966885 15 H 3.333297 3.286877 2.185220 2.813425 4.421619 16 C 2.516361 1.555584 2.548925 2.907580 3.503823 17 H 3.474557 2.191377 3.306990 3.908330 4.368362 18 H 2.816737 2.184997 3.290468 3.330692 3.752298 19 O 4.099976 3.495014 2.452563 3.678443 4.781659 20 O 3.691286 2.458223 3.464575 4.091839 4.184705 21 C 4.586005 3.594096 3.742530 4.646253 5.070120 22 H 5.461884 4.339355 4.438645 5.501998 6.028559 23 H 4.905597 4.124792 4.202663 4.938874 5.195924 6 7 8 9 10 6 H 0.000000 7 C 3.431404 0.000000 8 H 3.579657 1.119377 0.000000 9 C 2.861694 1.571070 2.232424 0.000000 10 H 2.699517 2.232972 2.376645 1.117760 0.000000 11 H 2.554981 3.546297 4.268419 2.247293 2.603533 12 H 4.262518 2.250311 2.605281 3.578945 4.295340 13 C 3.500057 2.978144 4.012361 2.560170 3.540943 14 H 4.362911 3.394004 4.486174 2.812201 3.825902 15 H 3.747128 3.978173 4.952965 3.521109 4.387491 16 C 3.994257 2.547326 3.532288 3.003697 4.031278 17 H 4.963550 2.815292 3.829231 3.411981 4.501016 18 H 4.419645 3.507733 4.378546 4.006869 4.974969 19 O 4.154753 2.366480 3.103970 1.381215 2.022982 20 O 4.790004 1.436991 2.098436 2.366044 3.129362 21 C 5.170513 2.254152 2.726244 2.382143 2.900504 22 H 6.097687 3.189959 3.750208 3.256718 3.850427 23 H 5.257023 2.602841 2.647480 2.662666 2.753851 11 12 13 14 15 11 H 0.000000 12 H 4.860691 0.000000 13 C 2.172083 3.496135 0.000000 14 H 2.490968 4.192848 1.109164 0.000000 15 H 2.477388 4.151475 1.105494 1.780566 0.000000 16 C 3.495918 2.173626 1.543177 2.199681 2.177782 17 H 4.188095 2.498967 2.194568 2.332016 2.910788 18 H 4.153723 2.477531 2.180407 2.918459 2.284917 19 O 2.791248 4.376236 2.945221 2.642455 3.959705 20 O 4.343845 2.805551 3.451187 3.459090 4.531814 21 C 4.351902 4.108771 3.980076 3.718406 5.081340 22 H 4.952807 4.780969 4.404866 3.897060 5.471443 23 H 4.747411 4.613947 4.753765 4.595849 5.842521 16 17 18 19 20 16 C 0.000000 17 H 1.107727 0.000000 18 H 1.105771 1.778414 0.000000 19 O 3.504790 3.526893 4.585178 0.000000 20 O 2.901962 2.587295 3.920643 2.301164 0.000000 21 C 3.897549 3.584651 4.985571 1.691816 1.357266 22 H 4.344249 3.793145 5.398930 2.239515 2.015115 23 H 4.712469 4.532544 5.792577 2.199594 2.087340 21 22 23 21 C 0.000000 22 H 1.075692 0.000000 23 H 1.078497 1.849569 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 -1.873360 -0.708883 -0.951273 2 6 0 -0.795245 -1.332927 -0.079838 3 6 0 -0.878799 1.307141 0.031216 4 6 0 -1.917566 0.679773 -0.891406 5 1 0 -2.000084 -1.175625 -1.940559 6 1 0 -2.083803 1.219767 -1.837738 7 6 0 0.507252 -0.714525 -0.689052 8 1 0 0.666532 -1.069292 -1.738706 9 6 0 0.481037 0.854899 -0.622106 10 1 0 0.606959 1.304458 -1.637698 11 1 0 -0.959469 2.410336 0.123473 12 1 0 -0.797335 -2.443450 -0.078506 13 6 0 -1.011119 0.692637 1.451926 14 1 0 -0.200913 1.091566 2.095872 15 1 0 -1.969088 1.011962 1.901864 16 6 0 -0.959667 -0.848406 1.389191 17 1 0 -0.124468 -1.237392 2.004163 18 1 0 -1.891844 -1.269760 1.808996 19 8 0 1.570167 1.230614 0.139726 20 8 0 1.640631 -1.069386 0.119940 21 6 0 2.584148 -0.109563 -0.055236 22 1 0 3.271520 -0.081415 0.771712 23 1 0 2.975536 0.028133 -1.050731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9564885 1.1410891 1.0498818 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 386.6080483318 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999651 -0.021335 0.003421 0.015205 Ang= -3.03 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) = -0.429215279755E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9989 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 -0.001700192 0.048178693 -0.037620902 2 6 -0.000258367 0.005695956 0.014729822 3 6 -0.001170315 -0.006155258 0.014710568 4 6 0.028470577 -0.038595209 -0.036812974 5 1 -0.005855414 -0.007200419 0.025219604 6 1 -0.008962157 0.003210454 0.025036760 7 6 -0.020022610 -0.014944176 0.002640134 8 1 0.005085524 0.001177248 0.004918314 9 6 -0.026976452 -0.003192533 0.007934791 10 1 -0.001144910 -0.000921165 0.003643569 11 1 -0.000127775 -0.002736236 -0.004735510 12 1 -0.001557060 0.002103704 -0.005105938 13 6 -0.001203961 -0.000564829 -0.003780220 14 1 -0.000817228 -0.002039099 -0.001005067 15 1 0.000305860 0.001110906 -0.001097007 16 6 -0.001779208 -0.000258055 -0.003469499 17 1 -0.001617804 0.000521744 -0.001226352 18 1 0.000739768 -0.000459802 -0.001055888 19 8 0.061328921 -0.022937586 -0.030692871 20 8 0.005453631 -0.028831571 0.009970730 21 6 -0.030676542 0.062338003 0.019598614 22 1 0.004259097 0.003447671 0.003657952 23 1 -0.001773385 0.001051561 -0.005458632 ------------------------------------------------------------------- Cartesian Forces: Max 0.062338003 RMS 0.018028069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051574058 RMS 0.007401281 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. Eigenvalues --- 0.00572 0.00770 0.01440 0.01577 0.01908 Eigenvalues --- 0.02047 0.02555 0.02918 0.03291 0.03709 Eigenvalues --- 0.04255 0.04439 0.04512 0.04972 0.05040 Eigenvalues --- 0.05140 0.05164 0.05489 0.06328 0.06713 Eigenvalues --- 0.07235 0.07829 0.07983 0.08054 0.08070 Eigenvalues --- 0.08460 0.08904 0.09459 0.09592 0.10135 Eigenvalues --- 0.10502 0.10764 0.11115 0.11385 0.11996 Eigenvalues --- 0.13541 0.16751 0.19132 0.20453 0.23338 Eigenvalues --- 0.25310 0.25865 0.26019 0.27613 0.28164 Eigenvalues --- 0.29788 0.29970 0.31214 0.31461 0.31485 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31642 0.36194 0.37122 0.37230 Eigenvalues --- 0.39115 0.44620 0.54514 RFO step: Lambda=-4.38350927D-02 EMin= 5.71860498D-03 Quartic linear search produced a step of 0.58822. Iteration 1 RMS(Cart)= 0.07136415 RMS(Int)= 0.02669444 Iteration 2 RMS(Cart)= 0.02171602 RMS(Int)= 0.00834954 Iteration 3 RMS(Cart)= 0.00871721 RMS(Int)= 0.00325837 Iteration 4 RMS(Cart)= 0.00003234 RMS(Int)= 0.00325829 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00325829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87286 -0.00116 -0.02892 0.00278 -0.02454 2.84831 R2 2.62795 -0.03323 0.03831 -0.09830 -0.05617 2.57177 R3 2.08093 -0.00863 -0.01382 -0.02167 -0.03548 2.04544 R4 2.95793 -0.01156 0.02884 -0.05079 -0.02171 2.93621 R5 2.09859 -0.00286 -0.00777 -0.00551 -0.01328 2.08531 R6 2.93963 -0.00895 0.02158 -0.03921 -0.01836 2.92127 R7 2.88074 -0.00309 -0.02582 -0.00791 -0.03211 2.84863 R8 2.97625 -0.00882 0.03602 -0.04923 -0.01422 2.96202 R9 2.09756 -0.00272 -0.00818 -0.00481 -0.01299 2.08457 R10 2.93580 -0.00858 0.02006 -0.03895 -0.02005 2.91575 R11 2.08279 -0.00876 -0.01308 -0.02252 -0.03560 2.04719 R12 2.11532 -0.00610 -0.00033 -0.02079 -0.02112 2.09419 R13 2.96889 -0.00084 0.03502 -0.01446 0.01969 2.98858 R14 2.71552 0.01082 0.00493 0.02295 0.02726 2.74278 R15 2.11226 -0.00259 -0.00153 -0.00795 -0.00948 2.10278 R16 2.61012 0.02907 -0.03611 0.10169 0.06610 2.67621 R17 2.09602 -0.00194 -0.00790 -0.00227 -0.01017 2.08585 R18 2.08908 -0.00085 -0.01061 0.00298 -0.00763 2.08145 R19 2.91618 -0.00911 0.01446 -0.02925 -0.01744 2.89874 R20 2.09330 -0.00168 -0.00896 -0.00078 -0.00974 2.08356 R21 2.08960 -0.00092 -0.01041 0.00265 -0.00776 2.08185 R22 3.19707 -0.05157 -0.27464 -0.25929 -0.53542 2.66165 R23 2.56486 0.03078 -0.05363 0.12182 0.06951 2.63437 R24 2.03276 0.00594 0.00422 0.01621 0.02043 2.05320 R25 2.03806 0.00570 0.00630 0.01455 0.02085 2.05892 A1 1.99080 0.00278 0.00675 0.00406 0.00931 2.00011 A2 2.00710 0.00554 0.04630 0.03827 0.06674 2.07384 A3 2.04684 0.00140 0.04496 0.02607 0.05222 2.09906 A4 1.77710 -0.00157 -0.03852 0.02956 -0.00856 1.76854 A5 1.99307 0.00257 0.00811 0.00571 0.01356 2.00664 A6 1.91613 -0.00014 0.01615 -0.00637 0.01058 1.92671 A7 1.97916 0.00012 0.02417 -0.01672 0.00700 1.98616 A8 1.90970 0.00043 0.00264 -0.01837 -0.01466 1.89503 A9 1.88614 -0.00139 -0.01269 0.00545 -0.00847 1.87766 A10 1.79170 -0.00054 -0.03279 0.02944 -0.00333 1.78837 A11 1.99304 0.00186 0.00802 -0.00121 0.00631 1.99935 A12 1.90991 -0.00006 0.01375 -0.00144 0.01366 1.92357 A13 1.96342 -0.00056 0.01799 -0.01409 0.00403 1.96746 A14 1.91698 0.00054 0.00546 -0.02116 -0.01532 1.90166 A15 1.88697 -0.00117 -0.01231 0.00770 -0.00572 1.88125 A16 1.99912 0.00347 0.00989 0.00440 0.01230 2.01143 A17 2.04549 0.00131 0.04429 0.02601 0.05087 2.09636 A18 2.00512 0.00502 0.04535 0.03729 0.06450 2.06962 A19 1.93709 0.00196 0.01017 0.01325 0.02265 1.95974 A20 1.94356 -0.00026 0.00995 -0.00747 0.00018 1.94374 A21 1.91732 0.00002 0.00278 -0.00207 0.00144 1.91876 A22 1.93792 -0.00109 0.00531 0.00379 0.01069 1.94861 A23 1.91497 0.00294 0.01540 0.00939 0.02343 1.93840 A24 1.80890 -0.00387 -0.04556 -0.01877 -0.06532 1.74358 A25 1.89539 -0.00360 -0.00874 -0.00319 -0.01127 1.88412 A26 1.93765 0.00012 0.01056 -0.01095 -0.00068 1.93698 A27 1.95402 0.00497 0.01701 -0.00125 0.01376 1.96779 A28 1.94033 0.00089 0.00627 -0.00241 0.00354 1.94387 A29 1.85676 -0.00230 -0.02661 -0.00154 -0.02783 1.82892 A30 1.87855 -0.00006 0.00098 0.01980 0.02137 1.89991 A31 1.90333 -0.00006 -0.00283 0.00011 -0.00244 1.90089 A32 1.90895 -0.00016 -0.00065 -0.00323 -0.00379 1.90516 A33 1.93369 -0.00052 0.00612 -0.00510 0.00035 1.93405 A34 1.86795 0.00011 -0.00304 0.00587 0.00272 1.87067 A35 1.93737 0.00143 0.00515 -0.00341 0.00187 1.93924 A36 1.91123 -0.00079 -0.00509 0.00608 0.00125 1.91247 A37 1.93153 -0.00069 0.00529 -0.00267 0.00239 1.93391 A38 1.91262 -0.00017 0.00077 -0.00606 -0.00539 1.90723 A39 1.90598 -0.00014 -0.00178 -0.00199 -0.00357 1.90241 A40 1.93183 0.00159 0.00297 -0.00036 0.00281 1.93464 A41 1.91451 -0.00068 -0.00382 0.00467 0.00075 1.91526 A42 1.86610 0.00010 -0.00375 0.00669 0.00290 1.86900 A43 1.76559 0.00700 0.04356 0.04155 0.08336 1.84894 A44 1.87653 -0.00408 -0.01328 0.00262 -0.01150 1.86502 A45 1.69983 0.00772 0.05015 0.04911 0.09953 1.79936 A46 1.84800 -0.00351 -0.04730 0.01369 -0.03293 1.81507 A47 1.79542 -0.00334 -0.06843 0.02540 -0.04634 1.74908 A48 1.94281 0.00041 -0.00993 0.00030 -0.01005 1.93277 A49 2.05070 -0.00177 0.03299 -0.03901 -0.00462 2.04609 A50 2.06503 0.00105 0.03018 -0.02119 0.00447 2.06950 D1 -1.06267 -0.00106 -0.01555 0.01489 -0.00243 -1.06510 D2 3.08069 -0.00153 -0.02390 0.01251 -0.01253 3.06816 D3 0.95955 -0.00142 -0.02482 0.00621 -0.01917 0.94038 D4 1.37451 0.01158 0.10495 0.11058 0.21688 1.59139 D5 -0.76531 0.01110 0.09660 0.10820 0.20677 -0.55854 D6 -2.88645 0.01122 0.09568 0.10190 0.20013 -2.68631 D7 0.00175 -0.00002 0.00031 -0.00256 -0.00250 -0.00075 D8 2.42779 0.01479 0.12607 0.10042 0.22857 2.65636 D9 -2.41858 -0.01473 -0.12319 -0.10543 -0.23105 -2.64963 D10 0.00746 0.00008 0.00257 -0.00246 0.00001 0.00748 D11 -1.14211 -0.00179 -0.00558 -0.02942 -0.03431 -1.17642 D12 1.02645 -0.00195 0.01527 -0.02023 -0.00294 1.02351 D13 3.02021 -0.00679 -0.03289 -0.04856 -0.08080 2.93941 D14 1.00721 0.00036 -0.00717 -0.01208 -0.01972 0.98749 D15 -3.10742 0.00020 0.01367 -0.00289 0.01164 -3.09577 D16 -1.11366 -0.00464 -0.03448 -0.03122 -0.06621 -1.17987 D17 3.11416 -0.00103 -0.00567 -0.02937 -0.03628 3.07787 D18 -1.00047 -0.00119 0.01517 -0.02018 -0.00492 -1.00539 D19 0.99329 -0.00603 -0.03299 -0.04851 -0.08277 0.91051 D20 -0.92516 0.00369 0.02515 -0.00040 0.02433 -0.90084 D21 -3.06040 0.00226 0.01749 0.00589 0.02285 -3.03755 D22 1.18406 0.00232 0.02260 0.00242 0.02445 1.20851 D23 1.01137 0.00198 -0.01049 0.02168 0.01196 1.02333 D24 -1.12387 0.00056 -0.01815 0.02796 0.01048 -1.11339 D25 3.12059 0.00061 -0.01304 0.02449 0.01208 3.13267 D26 -3.10918 0.00151 0.01289 -0.00701 0.00616 -3.10302 D27 1.03877 0.00008 0.00523 -0.00073 0.00468 1.04345 D28 -0.99996 0.00014 0.01034 -0.00420 0.00628 -0.99368 D29 1.07397 0.00182 0.02045 -0.01390 0.00776 1.08173 D30 -1.36893 -0.01110 -0.10232 -0.11011 -0.21428 -1.58322 D31 -3.07888 0.00179 0.02506 -0.01207 0.01393 -3.06495 D32 0.76140 -0.01113 -0.09772 -0.10828 -0.20811 0.55328 D33 -0.96132 0.00151 0.02459 -0.00401 0.02119 -0.94013 D34 2.87896 -0.01141 -0.09819 -0.10022 -0.20086 2.67810 D35 -1.00543 0.00226 -0.00640 0.01772 0.01008 -0.99535 D36 1.13289 0.00104 0.00243 0.00552 0.00657 1.13946 D37 -3.05035 0.00443 0.02157 0.02234 0.04325 -3.00710 D38 3.12746 0.00066 -0.00528 0.00789 0.00240 3.12986 D39 -1.01741 -0.00057 0.00355 -0.00431 -0.00111 -1.01852 D40 1.08254 0.00283 0.02268 0.01251 0.03557 1.11811 D41 1.02480 0.00214 -0.00510 0.02211 0.01750 1.04230 D42 -3.12007 0.00091 0.00373 0.00991 0.01399 -3.10608 D43 -1.02012 0.00431 0.02286 0.02673 0.05067 -0.96945 D44 3.06187 -0.00196 -0.01650 -0.00738 -0.02349 3.03839 D45 -1.18395 -0.00195 -0.02215 -0.00209 -0.02373 -1.20768 D46 0.92450 -0.00337 -0.02500 0.00013 -0.02442 0.90008 D47 1.10751 -0.00157 0.01210 -0.03040 -0.01859 1.08892 D48 -3.13831 -0.00156 0.00646 -0.02511 -0.01883 3.12604 D49 -1.02986 -0.00298 0.00360 -0.02289 -0.01953 -1.04938 D50 -1.04082 -0.00046 -0.00566 -0.00474 -0.01054 -1.05136 D51 0.99654 -0.00045 -0.01131 0.00055 -0.01079 0.98576 D52 3.10500 -0.00187 -0.01416 0.00277 -0.01148 3.09352 D53 -0.01245 -0.00056 -0.00529 -0.00093 -0.00657 -0.01903 D54 -2.14915 0.00114 -0.01670 0.01647 -0.00044 -2.14959 D55 2.09371 0.00208 -0.00554 -0.00501 -0.01151 2.08220 D56 2.15564 0.00100 0.01843 0.01360 0.03139 2.18702 D57 0.01894 0.00270 0.00702 0.03100 0.03752 0.05646 D58 -2.02139 0.00365 0.01818 0.00951 0.02645 -1.99494 D59 -2.07274 0.00176 0.01308 0.01586 0.02735 -2.04539 D60 2.07375 0.00345 0.00167 0.03326 0.03348 2.10723 D61 0.03342 0.00440 0.01284 0.01178 0.02241 0.05583 D62 -2.68702 0.01204 0.04218 0.10304 0.14227 -2.54474 D63 1.46211 0.00765 0.01832 0.08173 0.09665 1.55876 D64 -0.60861 0.00963 0.02928 0.08305 0.10900 -0.49961 D65 2.48435 -0.00171 -0.02098 -0.01846 -0.04165 2.44270 D66 0.41636 0.00132 -0.00366 -0.01295 -0.01835 0.39801 D67 -1.66478 0.00153 0.00290 -0.01952 -0.01840 -1.68318 D68 -0.00339 -0.00004 -0.00160 0.00211 0.00072 -0.00267 D69 2.12057 0.00035 0.00486 -0.00760 -0.00258 2.11799 D70 -2.10755 0.00102 -0.00030 0.00326 0.00316 -2.10439 D71 -2.12083 -0.00058 -0.00556 0.00775 0.00231 -2.11852 D72 0.00314 -0.00019 0.00090 -0.00197 -0.00100 0.00215 D73 2.05820 0.00048 -0.00425 0.00890 0.00474 2.06295 D74 2.10371 -0.00108 -0.00179 -0.00120 -0.00296 2.10075 D75 -2.05550 -0.00069 0.00467 -0.01091 -0.00626 -2.06177 D76 -0.00044 -0.00002 -0.00049 -0.00004 -0.00053 -0.00097 D77 -0.77624 0.00376 -0.01062 0.06231 0.05070 -0.72554 D78 -2.77829 0.00140 -0.00833 0.03992 0.03449 -2.74380 D79 1.32650 0.00356 0.02619 0.04479 0.06479 1.39128 D80 0.82431 -0.00100 0.00779 -0.05138 -0.04663 0.77768 D81 2.74932 -0.00119 -0.02374 -0.01331 -0.03943 2.70989 D82 -1.07299 -0.00112 0.04944 -0.09804 -0.05059 -1.12358 Item Value Threshold Converged? Maximum Force 0.051574 0.000450 NO RMS Force 0.007401 0.000300 NO Maximum Displacement 0.390932 0.001800 NO RMS Displacement 0.084788 0.001200 NO Predicted change in Energy=-5.015452D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013918 0.830052 -0.129219 2 6 0 0.474067 0.626968 -0.000772 3 6 0 -0.290466 3.143004 -0.093367 4 6 0 -1.405830 2.132435 -0.177355 5 1 0 -1.605159 0.064117 -0.614372 6 1 0 -2.316171 2.407248 -0.696345 7 6 0 0.987769 1.301855 -1.302640 8 1 0 0.682847 0.746975 -2.212166 9 6 0 0.554742 2.821249 -1.373582 10 1 0 -0.026005 3.034696 -2.298446 11 1 0 -0.625389 4.193396 -0.056694 12 1 0 0.792876 -0.423443 0.111944 13 6 0 0.574127 2.880017 1.157233 14 1 0 1.442634 3.561032 1.141417 15 1 0 -0.011481 3.120422 2.058607 16 6 0 1.022477 1.414056 1.211438 17 1 0 2.122497 1.340441 1.225746 18 1 0 0.654702 0.946590 2.138736 19 8 0 1.772633 3.542413 -1.421182 20 8 0 2.429821 1.455827 -1.244479 21 6 0 2.737112 2.640692 -1.911594 22 1 0 3.680695 3.047462 -1.558490 23 1 0 2.517477 2.683886 -2.977883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507263 0.000000 3 C 2.423719 2.631258 0.000000 4 C 1.360923 2.414875 1.507428 0.000000 5 H 1.082403 2.239751 3.388127 2.123359 0.000000 6 H 2.122508 3.382107 2.237945 1.083326 2.450005 7 C 2.367755 1.553777 2.546773 2.772263 2.954485 8 H 2.687858 2.224467 3.343292 3.228393 2.873014 9 C 2.823827 2.589591 1.567435 2.397763 3.583762 10 H 3.246841 3.365491 2.223521 2.686451 3.762204 11 H 3.386487 3.732471 1.103105 2.207081 4.280409 12 H 2.212220 1.103498 3.733006 3.383861 2.552610 13 C 2.894685 2.535196 1.542947 2.502046 3.977080 14 H 3.886826 3.294154 2.168658 3.448738 4.959864 15 H 3.322236 3.270185 2.170100 2.814223 4.361837 16 C 2.507055 1.545870 2.532903 2.888163 3.472806 17 H 3.454494 2.175020 3.288112 3.878793 4.348615 18 H 2.818066 2.170780 3.271065 3.319081 3.669514 19 O 4.097674 3.493373 2.485759 3.692934 4.915176 20 O 3.673519 2.461461 3.401703 4.038411 4.314505 21 C 4.530508 3.581577 3.567141 4.519942 5.213141 22 H 5.385083 4.309030 4.233891 5.349537 6.142635 23 H 4.901259 4.155674 4.051638 4.851741 5.426371 6 7 8 9 10 6 H 0.000000 7 C 3.536312 0.000000 8 H 3.748110 1.108200 0.000000 9 C 2.978622 1.581487 2.241037 0.000000 10 H 2.864486 2.241005 2.396577 1.112745 0.000000 11 H 2.541303 3.537749 4.270288 2.238233 2.593704 12 H 4.281626 2.239573 2.604510 3.576524 4.294098 13 C 3.465990 2.951723 3.989303 2.531571 3.510812 14 H 4.340185 3.359195 4.443277 2.767824 3.777114 15 H 3.661963 3.950148 4.935063 3.491423 4.357921 16 C 3.971478 2.516819 3.504484 2.980150 4.005630 17 H 4.953210 2.771612 3.774127 3.377448 4.461669 18 H 4.358589 3.475661 4.355570 3.982552 4.950974 19 O 4.304916 2.377007 3.102863 1.416192 2.064574 20 O 4.871354 1.451415 2.119152 2.323137 3.103990 21 C 5.202595 2.285500 2.810074 2.254949 2.817749 22 H 6.092255 3.219388 3.834922 3.139577 3.779857 23 H 5.352205 2.656399 2.775575 2.538697 2.655937 11 12 13 14 15 11 H 0.000000 12 H 4.832713 0.000000 13 C 2.153467 3.471791 0.000000 14 H 2.472260 4.166299 1.103782 0.000000 15 H 2.450031 4.122557 1.101457 1.774775 0.000000 16 C 3.471073 2.153603 1.533949 2.188822 2.167591 17 H 4.163517 2.473810 2.184590 2.323865 2.901009 18 H 4.123142 2.450300 2.169789 2.907024 2.275032 19 O 2.834804 4.363303 2.919487 2.583827 3.933201 20 O 4.270764 2.837452 3.352631 3.331505 4.431841 21 C 4.142216 4.154959 3.762111 3.441449 4.852566 22 H 4.702224 4.814253 4.129643 3.544315 5.169224 23 H 4.548579 4.709222 4.573211 4.346643 5.652648 16 17 18 19 20 16 C 0.000000 17 H 1.102573 0.000000 18 H 1.101665 1.772877 0.000000 19 O 3.467467 3.460825 4.545447 0.000000 20 O 2.830882 2.491942 3.854416 2.194757 0.000000 21 C 3.768015 3.451276 4.859176 1.408483 1.394049 22 H 4.172127 3.618546 5.219175 1.975989 2.048558 23 H 4.625787 4.430728 5.715586 1.927480 2.126146 21 22 23 21 C 0.000000 22 H 1.086505 0.000000 23 H 1.089531 1.870813 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 -1.935848 -0.585295 -0.895182 2 6 0 -0.876379 -1.302601 -0.098414 3 6 0 -0.795415 1.321844 0.072622 4 6 0 -1.890778 0.771883 -0.804909 5 1 0 -2.331415 -1.060124 -1.783810 6 1 0 -2.257586 1.383317 -1.620504 7 6 0 0.421555 -0.756544 -0.755230 8 1 0 0.541226 -1.103124 -1.801016 9 6 0 0.501513 0.819422 -0.650152 10 1 0 0.605120 1.288089 -1.654053 11 1 0 -0.815726 2.417527 0.198747 12 1 0 -0.951382 -2.403501 -0.108500 13 6 0 -0.866030 0.684451 1.475985 14 1 0 0.004949 1.019605 2.065395 15 1 0 -1.768126 1.047851 1.993063 16 6 0 -0.911044 -0.845701 1.377985 17 1 0 -0.063894 -1.298632 1.919150 18 1 0 -1.833676 -1.221618 1.848201 19 8 0 1.677710 1.072721 0.096841 20 8 0 1.573768 -1.119062 0.049500 21 6 0 2.486300 -0.070429 -0.055523 22 1 0 3.143708 -0.044429 0.809133 23 1 0 2.911724 0.123592 -1.039621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132877 1.1665203 1.0781468 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 389.6406225058 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999573 -0.011042 -0.017981 0.020201 Ang= -3.35 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) = -0.788907731596E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9979 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 -0.005382945 0.020406051 -0.022088999 2 6 0.004712431 0.003920032 0.006597453 3 6 0.006808990 0.003091906 0.003987282 4 6 0.006395318 -0.020363132 -0.021800287 5 1 -0.003431676 -0.007814385 0.016153262 6 1 -0.007182693 0.005548210 0.015498116 7 6 0.000055735 0.004328543 -0.000218841 8 1 0.006040405 -0.000596814 0.002235550 9 6 -0.032315292 -0.009263820 0.006702425 10 1 0.002605039 0.002448240 0.002105443 11 1 -0.002314387 0.001657355 -0.004983913 12 1 -0.001036172 -0.002595345 -0.005634955 13 6 -0.001367468 0.001409177 0.001761789 14 1 0.001916907 0.000169600 -0.000214725 15 1 -0.000610253 0.001881044 0.001805738 16 6 -0.001432446 -0.002134199 0.002467252 17 1 0.002178936 0.000365416 -0.000678990 18 1 0.000389301 -0.001513462 0.001880874 19 8 -0.023163660 0.042910110 0.018692941 20 8 0.006516232 -0.042214944 0.000612995 21 6 0.016046456 0.018686399 -0.009886595 22 1 0.011372035 -0.005209501 -0.000332064 23 1 0.013199208 -0.015116483 -0.014661751 ------------------------------------------------------------------- Cartesian Forces: Max 0.042910110 RMS 0.012081553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050879244 RMS 0.006519417 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.60D-02 DEPred=-5.02D-02 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 9.02D-01 DXNew= 8.4853D-01 2.7060D+00 Trust test= 7.17D-01 RLast= 9.02D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.00783 0.01181 0.01446 0.01567 Eigenvalues --- 0.02027 0.02055 0.02940 0.03279 0.03719 Eigenvalues --- 0.04221 0.04465 0.04558 0.05001 0.05034 Eigenvalues --- 0.05126 0.05207 0.05883 0.06735 0.07167 Eigenvalues --- 0.07665 0.07832 0.08062 0.08073 0.08236 Eigenvalues --- 0.08483 0.08878 0.09485 0.10420 0.10622 Eigenvalues --- 0.11164 0.11361 0.12001 0.12864 0.14592 Eigenvalues --- 0.16205 0.18962 0.19999 0.20663 0.23300 Eigenvalues --- 0.25176 0.25865 0.26133 0.27572 0.28782 Eigenvalues --- 0.29726 0.30168 0.31164 0.31461 0.31484 Eigenvalues --- 0.31581 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31587 0.31641 0.36098 0.37221 0.37361 Eigenvalues --- 0.39150 0.41981 0.50902 RFO step: Lambda=-3.71911856D-02 EMin= 5.69486406D-03 Quartic linear search produced a step of -0.08973. Iteration 1 RMS(Cart)= 0.06516222 RMS(Int)= 0.00488230 Iteration 2 RMS(Cart)= 0.00486624 RMS(Int)= 0.00151031 Iteration 3 RMS(Cart)= 0.00002324 RMS(Int)= 0.00151009 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00151009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84831 0.00791 0.00220 0.01238 0.01530 2.86362 R2 2.57177 -0.00974 0.00504 -0.04328 -0.03684 2.53493 R3 2.04544 0.00016 0.00318 -0.00719 -0.00401 2.04144 R4 2.93621 0.00046 0.00195 -0.01114 -0.00965 2.92656 R5 2.08531 0.00160 0.00119 0.00114 0.00234 2.08765 R6 2.92127 0.00204 0.00165 -0.00326 -0.00194 2.91933 R7 2.84863 0.00566 0.00288 0.00413 0.00748 2.85610 R8 2.96202 -0.00570 0.00128 -0.02217 -0.02097 2.94106 R9 2.08457 0.00212 0.00117 0.00239 0.00356 2.08812 R10 2.91575 0.00253 0.00180 -0.00203 -0.00032 2.91542 R11 2.04719 0.00002 0.00319 -0.00767 -0.00447 2.04272 R12 2.09419 -0.00320 0.00190 -0.01257 -0.01068 2.08352 R13 2.98858 0.01206 -0.00177 0.03116 0.02859 3.01716 R14 2.74278 0.00830 -0.00245 0.02225 0.02007 2.76284 R15 2.10278 -0.00264 0.00085 -0.00800 -0.00715 2.09563 R16 2.67621 0.01897 -0.00593 0.05502 0.04889 2.72510 R17 2.08585 0.00162 0.00091 0.00209 0.00301 2.08885 R18 2.08145 0.00221 0.00068 0.00459 0.00527 2.08673 R19 2.89874 0.00123 0.00156 0.00042 0.00139 2.90014 R20 2.08356 0.00214 0.00087 0.00353 0.00440 2.08796 R21 2.08185 0.00210 0.00070 0.00427 0.00496 2.08681 R22 2.66165 0.05088 0.04804 0.13616 0.18450 2.84614 R23 2.63437 0.02664 -0.00624 0.07109 0.06447 2.69884 R24 2.05320 0.00782 -0.00183 0.01817 0.01634 2.06953 R25 2.05892 0.01109 -0.00187 0.02359 0.02172 2.08064 A1 2.00011 0.00196 -0.00084 0.00896 0.00743 2.00754 A2 2.07384 -0.00061 -0.00599 0.03755 0.02313 2.09697 A3 2.09906 0.00221 -0.00469 0.05492 0.04216 2.14122 A4 1.76854 0.00396 0.00077 0.02241 0.02352 1.79206 A5 2.00664 -0.00087 -0.00122 -0.00636 -0.00815 1.99849 A6 1.92671 -0.00188 -0.00095 -0.00575 -0.00600 1.92071 A7 1.98616 -0.00265 -0.00063 -0.00898 -0.00949 1.97667 A8 1.89503 0.00010 0.00132 -0.01212 -0.01113 1.88390 A9 1.87766 0.00132 0.00076 0.00982 0.01047 1.88814 A10 1.78837 0.00202 0.00030 0.01110 0.01167 1.80004 A11 1.99935 -0.00081 -0.00057 -0.00571 -0.00673 1.99263 A12 1.92357 -0.00020 -0.00123 0.00060 -0.00013 1.92344 A13 1.96746 -0.00038 -0.00036 -0.00014 -0.00057 1.96688 A14 1.90166 -0.00154 0.00137 -0.01699 -0.01559 1.88607 A15 1.88125 0.00082 0.00051 0.00983 0.01019 1.89144 A16 2.01143 -0.00002 -0.00110 0.00279 0.00105 2.01247 A17 2.09636 0.00278 -0.00456 0.05583 0.04366 2.14002 A18 2.06962 0.00059 -0.00579 0.03913 0.02527 2.09489 A19 1.95974 0.00375 -0.00203 0.01329 0.01119 1.97093 A20 1.94374 -0.00673 -0.00002 -0.02139 -0.02100 1.92274 A21 1.91876 -0.00533 -0.00013 -0.02493 -0.02494 1.89382 A22 1.94861 0.00045 -0.00096 0.00971 0.00868 1.95729 A23 1.93840 -0.00410 -0.00210 -0.02339 -0.02579 1.91261 A24 1.74358 0.01241 0.00586 0.04830 0.05399 1.79756 A25 1.88412 0.00329 0.00101 0.01185 0.01232 1.89644 A26 1.93698 0.00099 0.00006 0.00687 0.00700 1.94398 A27 1.96779 -0.00464 -0.00124 -0.02435 -0.02497 1.94282 A28 1.94387 -0.00094 -0.00032 0.00307 0.00303 1.94689 A29 1.82892 0.00100 0.00250 0.00149 0.00376 1.83268 A30 1.89991 0.00026 -0.00192 0.00075 -0.00156 1.89836 A31 1.90089 0.00086 0.00022 0.00172 0.00193 1.90283 A32 1.90516 -0.00042 0.00034 -0.00100 -0.00067 1.90450 A33 1.93405 -0.00045 -0.00003 -0.00126 -0.00129 1.93276 A34 1.87067 -0.00025 -0.00024 -0.00139 -0.00163 1.86904 A35 1.93924 -0.00001 -0.00017 -0.00446 -0.00477 1.93447 A36 1.91247 0.00027 -0.00011 0.00641 0.00644 1.91891 A37 1.93391 -0.00023 -0.00021 -0.00039 -0.00086 1.93306 A38 1.90723 -0.00076 0.00048 -0.00469 -0.00412 1.90310 A39 1.90241 0.00075 0.00032 0.00244 0.00282 1.90523 A40 1.93464 0.00120 -0.00025 -0.00032 -0.00066 1.93398 A41 1.91526 -0.00084 -0.00007 0.00361 0.00377 1.91902 A42 1.86900 -0.00012 -0.00026 -0.00063 -0.00092 1.86808 A43 1.84894 -0.00492 -0.00748 0.00125 -0.00675 1.84219 A44 1.86502 -0.00264 0.00103 0.00032 0.00100 1.86602 A45 1.79936 -0.00408 -0.00893 0.01188 0.00209 1.80144 A46 1.81507 0.01172 0.00295 0.05196 0.05370 1.86877 A47 1.74908 0.01917 0.00416 0.08738 0.09186 1.84094 A48 1.93277 -0.00356 0.00090 -0.02330 -0.02428 1.90849 A49 2.04609 -0.01198 0.00041 -0.05956 -0.06133 1.98475 A50 2.06950 -0.00382 -0.00040 -0.02497 -0.03092 2.03857 D1 -1.06510 -0.00052 0.00022 0.00389 0.00432 -1.06078 D2 3.06816 0.00049 0.00112 0.00299 0.00434 3.07249 D3 0.94038 0.00084 0.00172 -0.00088 0.00107 0.94145 D4 1.59139 0.00741 -0.01946 0.22600 0.20656 1.79795 D5 -0.55854 0.00842 -0.01855 0.22510 0.20657 -0.35197 D6 -2.68631 0.00877 -0.01796 0.22123 0.20330 -2.48301 D7 -0.00075 -0.00047 0.00022 -0.00065 -0.00023 -0.00098 D8 2.65636 0.00679 -0.02051 0.21769 0.19946 2.85582 D9 -2.64963 -0.00767 0.02073 -0.22075 -0.20210 -2.85173 D10 0.00748 -0.00041 0.00000 -0.00242 -0.00240 0.00507 D11 -1.17642 -0.00209 0.00308 -0.03163 -0.02789 -1.20431 D12 1.02351 -0.00389 0.00026 -0.02522 -0.02432 0.99918 D13 2.93941 0.00449 0.00725 0.00766 0.01550 2.95492 D14 0.98749 -0.00194 0.00177 -0.02928 -0.02734 0.96015 D15 -3.09577 -0.00373 -0.00104 -0.02287 -0.02377 -3.11955 D16 -1.17987 0.00465 0.00594 0.01001 0.01605 -1.16381 D17 3.07787 -0.00189 0.00326 -0.03107 -0.02780 3.05007 D18 -1.00539 -0.00368 0.00044 -0.02465 -0.02424 -1.02963 D19 0.91051 0.00470 0.00743 0.00823 0.01559 0.92611 D20 -0.90084 0.00015 -0.00218 0.00356 0.00083 -0.90001 D21 -3.03755 -0.00070 -0.00205 0.00737 0.00497 -3.03258 D22 1.20851 -0.00055 -0.00219 0.00938 0.00680 1.21531 D23 1.02333 0.00392 -0.00107 0.02077 0.01970 1.04303 D24 -1.11339 0.00308 -0.00094 0.02458 0.02385 -1.08954 D25 3.13267 0.00322 -0.00108 0.02659 0.02568 -3.12484 D26 -3.10302 0.00157 -0.00055 0.00858 0.00784 -3.09518 D27 1.04345 0.00073 -0.00042 0.01239 0.01198 1.05543 D28 -0.99368 0.00087 -0.00056 0.01439 0.01381 -0.97986 D29 1.08173 -0.00110 -0.00070 -0.01161 -0.01222 1.06951 D30 -1.58322 -0.00889 0.01923 -0.23152 -0.21200 -1.79522 D31 -3.06495 -0.00064 -0.00125 -0.00737 -0.00872 -3.07368 D32 0.55328 -0.00842 0.01867 -0.22729 -0.20850 0.34478 D33 -0.94013 -0.00030 -0.00190 0.00190 -0.00029 -0.94042 D34 2.67810 -0.00808 0.01802 -0.21801 -0.20007 2.47804 D35 -0.99535 0.00019 -0.00090 0.00315 0.00155 -0.99379 D36 1.13946 0.00181 -0.00059 0.01907 0.01815 1.15760 D37 -3.00710 -0.00047 -0.00388 0.00758 0.00345 -3.00365 D38 3.12986 0.00007 -0.00022 0.00294 0.00242 3.13228 D39 -1.01852 0.00169 0.00010 0.01886 0.01901 -0.99951 D40 1.11811 -0.00059 -0.00319 0.00737 0.00431 1.12242 D41 1.04230 0.00032 -0.00157 0.00219 0.00052 1.04282 D42 -3.10608 0.00194 -0.00125 0.01811 0.01711 -3.08897 D43 -0.96945 -0.00034 -0.00455 0.00662 0.00241 -0.96704 D44 3.03839 0.00000 0.00211 -0.01192 -0.00944 3.02894 D45 -1.20768 -0.00004 0.00213 -0.01318 -0.01068 -1.21836 D46 0.90008 -0.00026 0.00219 -0.00667 -0.00394 0.89614 D47 1.08892 -0.00146 0.00167 -0.01631 -0.01488 1.07404 D48 3.12604 -0.00151 0.00169 -0.01757 -0.01612 3.10992 D49 -1.04938 -0.00173 0.00175 -0.01106 -0.00937 -1.05876 D50 -1.05136 -0.00058 0.00095 -0.01196 -0.01099 -1.06235 D51 0.98576 -0.00063 0.00097 -0.01322 -0.01223 0.97353 D52 3.09352 -0.00085 0.00103 -0.00671 -0.00548 3.08804 D53 -0.01903 0.00172 0.00059 0.01289 0.01365 -0.00538 D54 -2.14959 -0.00111 0.00004 -0.00545 -0.00544 -2.15503 D55 2.08220 -0.00152 0.00103 -0.00874 -0.00731 2.07489 D56 2.18702 0.00178 -0.00282 0.02139 0.01874 2.20576 D57 0.05646 -0.00104 -0.00337 0.00304 -0.00034 0.05612 D58 -1.99494 -0.00145 -0.00237 -0.00025 -0.00221 -1.99715 D59 -2.04539 0.00393 -0.00245 0.02443 0.02274 -2.02265 D60 2.10723 0.00111 -0.00300 0.00608 0.00366 2.11089 D61 0.05583 0.00069 -0.00201 0.00279 0.00179 0.05762 D62 -2.54474 0.00108 -0.01277 0.04071 0.02987 -2.51487 D63 1.55876 0.00302 -0.00867 0.05825 0.05025 1.60901 D64 -0.49961 -0.00240 -0.00978 0.03102 0.02265 -0.47697 D65 2.44270 -0.00055 0.00374 -0.04184 -0.03817 2.40453 D66 0.39801 -0.00271 0.00165 -0.04449 -0.04241 0.35560 D67 -1.68318 -0.00228 0.00165 -0.04924 -0.04720 -1.73037 D68 -0.00267 0.00103 -0.00006 0.00555 0.00549 0.00282 D69 2.11799 0.00074 0.00023 -0.00088 -0.00075 2.11724 D70 -2.10439 0.00080 -0.00028 0.00041 0.00006 -2.10434 D71 -2.11852 0.00026 -0.00021 0.00726 0.00714 -2.11138 D72 0.00215 -0.00004 0.00009 0.00083 0.00089 0.00304 D73 2.06295 0.00002 -0.00043 0.00212 0.00170 2.06465 D74 2.10075 0.00040 0.00027 0.00767 0.00803 2.10879 D75 -2.06177 0.00011 0.00056 0.00125 0.00179 -2.05998 D76 -0.00097 0.00017 0.00005 0.00253 0.00260 0.00163 D77 -0.72554 0.00439 -0.00455 0.06996 0.06544 -0.66011 D78 -2.74380 0.00545 -0.00309 0.07131 0.07047 -2.67333 D79 1.39128 -0.00274 -0.00581 0.04285 0.03581 1.42709 D80 0.77768 -0.00443 0.00418 -0.07468 -0.06970 0.70799 D81 2.70989 0.00550 0.00354 -0.01878 -0.01732 2.69257 D82 -1.12358 -0.01985 0.00454 -0.16190 -0.15357 -1.27715 Item Value Threshold Converged? Maximum Force 0.050879 0.000450 NO RMS Force 0.006519 0.000300 NO Maximum Displacement 0.388124 0.001800 NO RMS Displacement 0.066261 0.001200 NO Predicted change in Energy=-2.740869D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030730 0.834526 -0.145162 2 6 0 0.468120 0.635703 -0.043998 3 6 0 -0.325211 3.140644 -0.113053 4 6 0 -1.432270 2.113947 -0.180877 5 1 0 -1.667903 0.014626 -0.443132 6 1 0 -2.421131 2.405370 -0.505990 7 6 0 0.988775 1.313094 -1.335678 8 1 0 0.713814 0.762251 -2.250328 9 6 0 0.516773 2.837502 -1.386381 10 1 0 -0.055277 3.056232 -2.310886 11 1 0 -0.679812 4.186513 -0.075454 12 1 0 0.784981 -0.418063 0.054055 13 6 0 0.564467 2.884198 1.120991 14 1 0 1.431285 3.569361 1.088900 15 1 0 -0.006361 3.125694 2.034883 16 6 0 1.026260 1.421254 1.163452 17 1 0 2.129295 1.357459 1.156245 18 1 0 0.680735 0.943996 2.097420 19 8 0 1.737006 3.605808 -1.403109 20 8 0 2.444096 1.422339 -1.248216 21 6 0 2.806530 2.654788 -1.872214 22 1 0 3.755755 3.007325 -1.455028 23 1 0 2.722864 2.636823 -2.969910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515360 0.000000 3 C 2.411839 2.628473 0.000000 4 C 1.341427 2.411518 1.511385 0.000000 5 H 1.080283 2.260009 3.418152 2.128721 0.000000 6 H 2.128606 3.419493 2.255640 1.080959 2.507382 7 C 2.392647 1.548670 2.561505 2.799355 3.088785 8 H 2.735029 2.223573 3.362182 3.273437 3.081798 9 C 2.819096 2.579201 1.556340 2.403235 3.692040 10 H 3.252361 3.357334 2.215956 2.705726 3.916688 11 H 3.371026 3.731888 1.104988 2.207450 4.303040 12 H 2.214831 1.104734 3.731600 3.373791 2.539893 13 C 2.889456 2.534208 1.542775 2.505016 3.957828 14 H 3.881204 3.288995 2.171120 3.454056 4.958652 15 H 3.324361 3.278251 2.171524 2.822488 4.310455 16 C 2.507574 1.544845 2.532240 2.886419 3.437765 17 H 3.457293 2.172790 3.288687 3.878777 4.333580 18 H 2.823167 2.173918 3.274657 3.320273 3.582490 19 O 4.113733 3.504109 2.476562 3.709961 5.040987 20 O 3.692786 2.444058 3.451119 4.079674 4.420221 21 C 4.584826 3.589880 3.624707 4.595710 5.388254 22 H 5.417310 4.292335 4.298017 5.416381 6.276643 23 H 5.031594 4.201108 4.207876 5.031624 5.704328 6 7 8 9 10 6 H 0.000000 7 C 3.675447 0.000000 8 H 3.945939 1.102549 0.000000 9 C 3.097274 1.596614 2.256523 0.000000 10 H 3.046069 2.253798 2.420231 1.108961 0.000000 11 H 2.527850 3.553714 4.289270 2.229389 2.581615 12 H 4.308663 2.229303 2.590055 3.570083 4.285989 13 C 3.433678 2.946800 3.986321 2.508261 3.491627 14 H 4.328933 3.341427 4.420981 2.738424 3.745893 15 H 3.578549 3.954301 4.946468 3.473006 4.346600 16 C 3.954748 2.501751 3.490817 2.960910 3.989224 17 H 4.956563 2.740882 3.736656 3.354952 4.436122 18 H 4.305222 3.466596 4.351671 3.968516 4.943321 19 O 4.419952 2.412661 3.138553 1.442062 2.082875 20 O 5.018733 1.462034 2.105664 2.395067 3.169501 21 C 5.408994 2.322121 2.846774 2.347852 2.922932 22 H 6.278291 3.246666 3.863452 3.244157 3.906258 23 H 5.708341 2.725809 2.840440 2.722989 2.885876 11 12 13 14 15 11 H 0.000000 12 H 4.833685 0.000000 13 C 2.162344 3.477342 0.000000 14 H 2.488639 4.169911 1.105373 0.000000 15 H 2.456093 4.136196 1.104248 1.777231 0.000000 16 C 3.477388 2.161496 1.534686 2.187228 2.175043 17 H 4.172734 2.484850 2.186518 2.320401 2.908554 18 H 4.133568 2.457929 2.175160 2.910838 2.288191 19 O 2.817960 4.384200 2.875178 2.510957 3.884537 20 O 4.332993 2.799223 3.359044 3.331305 4.436766 21 C 4.210595 4.152057 3.746832 3.390566 4.837305 22 H 4.792490 4.778714 4.103090 3.491506 5.132933 23 H 4.728384 4.715090 4.631991 4.360245 5.721504 16 17 18 19 20 16 C 0.000000 17 H 1.104902 0.000000 18 H 1.104292 1.776257 0.000000 19 O 3.444514 3.429177 4.522683 0.000000 20 O 2.797570 2.425848 3.812025 2.300327 0.000000 21 C 3.729106 3.363520 4.817033 1.506115 1.428167 22 H 4.101487 3.490870 5.131565 2.106235 2.067704 23 H 4.630416 4.360533 5.719597 2.089428 2.125303 21 22 23 21 C 0.000000 22 H 1.095150 0.000000 23 H 1.101026 1.870562 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 -1.957750 -0.631242 -0.835768 2 6 0 -0.838222 -1.313029 -0.075412 3 6 0 -0.835937 1.312568 0.047467 4 6 0 -1.953365 0.708644 -0.771626 5 1 0 -2.520772 -1.177867 -1.578208 6 1 0 -2.516986 1.326554 -1.456456 7 6 0 0.430569 -0.758748 -0.769185 8 1 0 0.552608 -1.128980 -1.800519 9 6 0 0.445312 0.836147 -0.696590 10 1 0 0.518602 1.289171 -1.706140 11 1 0 -0.888941 2.412063 0.143907 12 1 0 -0.889201 -2.416586 -0.076673 13 6 0 -0.822334 0.700350 1.463504 14 1 0 0.068356 1.066798 2.005940 15 1 0 -1.708782 1.053965 2.018960 16 6 0 -0.826037 -0.832703 1.392812 17 1 0 0.060942 -1.251246 1.901631 18 1 0 -1.715177 -1.231721 1.912114 19 8 0 1.636228 1.165047 0.047107 20 8 0 1.597147 -1.134866 0.027793 21 6 0 2.521771 -0.049270 -0.051020 22 1 0 3.162138 -0.052851 0.837390 23 1 0 3.026176 0.032944 -1.026250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9975584 1.1609809 1.0598215 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 387.9189175576 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.009038 -0.012206 -0.010257 Ang= 2.10 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) = -0.988791811640E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9974 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 0.000391531 -0.001782098 -0.011956972 2 6 0.000290695 0.002308555 0.002668881 3 6 0.005097256 0.001936156 0.001040172 4 6 -0.002021872 -0.000249413 -0.011958051 5 1 0.000509645 -0.004643524 0.010322955 6 1 -0.002348120 0.004376712 0.009881402 7 6 0.004375642 0.012833167 0.000907664 8 1 0.003640794 -0.000287279 0.000557989 9 6 0.000841733 -0.010172666 0.000130948 10 1 0.003596055 0.001765732 0.001334483 11 1 -0.001730778 0.000781610 -0.004199865 12 1 -0.001352670 -0.001857137 -0.004557758 13 6 -0.002363971 0.001508628 0.004863487 14 1 0.001116887 0.000149389 -0.000443583 15 1 0.000413893 0.000999684 0.000708290 16 6 -0.001538676 -0.002558146 0.005048243 17 1 0.001224524 0.000483249 -0.000356412 18 1 0.000745484 -0.000614743 0.000568895 19 8 0.014413503 -0.017577160 -0.010269550 20 8 -0.002907629 -0.001374721 -0.010291697 21 6 -0.022508836 0.019524010 0.012488783 22 1 -0.002456512 -0.001771722 0.000953106 23 1 0.002571421 -0.003778284 0.002558588 ------------------------------------------------------------------- Cartesian Forces: Max 0.022508836 RMS 0.006423529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024416284 RMS 0.002877117 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= -2.00D-02 DEPred=-2.74D-02 R= 7.29D-01 TightC=F SS= 1.41D+00 RLast= 6.85D-01 DXNew= 1.4270D+00 2.0544D+00 Trust test= 7.29D-01 RLast= 6.85D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00563 0.00785 0.01317 0.01441 0.01475 Eigenvalues --- 0.01800 0.02039 0.02912 0.03303 0.03732 Eigenvalues --- 0.04244 0.04476 0.04583 0.04976 0.05030 Eigenvalues --- 0.05113 0.05203 0.05828 0.06747 0.07151 Eigenvalues --- 0.07789 0.07842 0.08053 0.08060 0.08129 Eigenvalues --- 0.08686 0.09112 0.09604 0.10261 0.10604 Eigenvalues --- 0.10716 0.11409 0.12043 0.14429 0.15390 Eigenvalues --- 0.16254 0.19050 0.20460 0.21596 0.24882 Eigenvalues --- 0.25399 0.25866 0.26635 0.27531 0.29671 Eigenvalues --- 0.29949 0.30106 0.31145 0.31423 0.31462 Eigenvalues --- 0.31512 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31601 0.36679 0.37229 0.37773 Eigenvalues --- 0.39106 0.45377 0.51534 RFO step: Lambda=-1.60349994D-02 EMin= 5.62965023D-03 Quartic linear search produced a step of 0.16045. Iteration 1 RMS(Cart)= 0.06026687 RMS(Int)= 0.00509646 Iteration 2 RMS(Cart)= 0.00470037 RMS(Int)= 0.00168387 Iteration 3 RMS(Cart)= 0.00003650 RMS(Int)= 0.00168337 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00168337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86362 0.00092 0.00246 0.00645 0.00986 2.87348 R2 2.53493 0.00581 -0.00591 0.00516 0.00117 2.53610 R3 2.04144 0.00038 -0.00064 -0.00152 -0.00216 2.03928 R4 2.92656 0.00285 -0.00155 0.00311 0.00119 2.92775 R5 2.08765 0.00098 0.00037 0.00253 0.00291 2.09055 R6 2.91933 0.00339 -0.00031 0.01271 0.01218 2.93151 R7 2.85610 0.00288 0.00120 0.01195 0.01381 2.86992 R8 2.94106 0.00060 -0.00336 -0.00493 -0.00882 2.93224 R9 2.08812 0.00115 0.00057 0.00328 0.00385 2.09197 R10 2.91542 0.00333 -0.00005 0.01368 0.01345 2.92888 R11 2.04272 0.00036 -0.00072 -0.00165 -0.00237 2.04035 R12 2.08352 -0.00123 -0.00171 -0.00661 -0.00833 2.07519 R13 3.01716 -0.00818 0.00459 -0.03516 -0.03183 2.98533 R14 2.76284 -0.00785 0.00322 -0.01569 -0.01231 2.75053 R15 2.09563 -0.00262 -0.00115 -0.00962 -0.01076 2.08487 R16 2.72510 -0.00431 0.00784 0.00189 0.00960 2.73470 R17 2.08885 0.00098 0.00048 0.00278 0.00327 2.09212 R18 2.08673 0.00059 0.00085 0.00205 0.00290 2.08963 R19 2.90014 0.00089 0.00022 0.01091 0.01055 2.91069 R20 2.08796 0.00120 0.00071 0.00367 0.00438 2.09234 R21 2.08681 0.00051 0.00080 0.00177 0.00256 2.08937 R22 2.84614 -0.02442 0.02960 -0.15443 -0.12510 2.72104 R23 2.69884 -0.00521 0.01034 0.00461 0.01511 2.71396 R24 2.06953 -0.00234 0.00262 -0.00168 0.00095 2.07048 R25 2.08064 -0.00268 0.00349 -0.00150 0.00198 2.08262 A1 2.00754 -0.00126 0.00119 -0.00416 -0.00411 2.00343 A2 2.09697 -0.00187 0.00371 0.00018 -0.00574 2.09123 A3 2.14122 0.00393 0.00676 0.04561 0.04329 2.18451 A4 1.79206 0.00170 0.00377 0.02807 0.03258 1.82464 A5 1.99849 -0.00137 -0.00131 -0.01252 -0.01412 1.98437 A6 1.92071 -0.00002 -0.00096 -0.01541 -0.01631 1.90440 A7 1.97667 -0.00014 -0.00152 -0.01779 -0.01974 1.95693 A8 1.88390 -0.00062 -0.00179 0.00195 0.00043 1.88433 A9 1.88814 0.00048 0.00168 0.01560 0.01722 1.90535 A10 1.80004 0.00105 0.00187 0.01954 0.02208 1.82212 A11 1.99263 -0.00096 -0.00108 -0.00913 -0.01043 1.98220 A12 1.92344 -0.00020 -0.00002 -0.01554 -0.01559 1.90785 A13 1.96688 -0.00006 -0.00009 -0.01437 -0.01490 1.95198 A14 1.88607 -0.00011 -0.00250 0.00389 0.00169 1.88776 A15 1.89144 0.00031 0.00164 0.01532 0.01690 1.90833 A16 2.01247 -0.00155 0.00017 -0.00676 -0.00736 2.00511 A17 2.14002 0.00388 0.00701 0.04378 0.04242 2.18243 A18 2.09489 -0.00160 0.00405 0.00119 -0.00358 2.09131 A19 1.97093 0.00081 0.00180 0.01133 0.01296 1.98389 A20 1.92274 0.00063 -0.00337 -0.00333 -0.00699 1.91574 A21 1.89382 -0.00026 -0.00400 0.00077 -0.00227 1.89155 A22 1.95729 -0.00047 0.00139 0.00426 0.00605 1.96334 A23 1.91261 -0.00045 -0.00414 -0.01941 -0.02397 1.88865 A24 1.79756 -0.00039 0.00866 0.00529 0.01347 1.81103 A25 1.89644 0.00196 0.00198 0.01070 0.01260 1.90905 A26 1.94398 0.00058 0.00112 0.01505 0.01574 1.95971 A27 1.94282 -0.00055 -0.00401 -0.01352 -0.01776 1.92505 A28 1.94689 -0.00006 0.00049 0.01091 0.01104 1.95793 A29 1.83268 -0.00124 0.00060 -0.00710 -0.00675 1.82594 A30 1.89836 -0.00080 -0.00025 -0.01744 -0.01703 1.88133 A31 1.90283 0.00016 0.00031 -0.00285 -0.00258 1.90024 A32 1.90450 0.00050 -0.00011 0.00829 0.00826 1.91275 A33 1.93276 -0.00078 -0.00021 -0.00667 -0.00713 1.92563 A34 1.86904 -0.00026 -0.00026 -0.00123 -0.00148 1.86756 A35 1.93447 -0.00090 -0.00076 -0.00789 -0.00884 1.92563 A36 1.91891 0.00131 0.00103 0.01071 0.01201 1.93091 A37 1.93306 -0.00037 -0.00014 -0.00637 -0.00683 1.92622 A38 1.90310 0.00005 -0.00066 -0.00498 -0.00563 1.89747 A39 1.90523 0.00029 0.00045 0.00866 0.00916 1.91439 A40 1.93398 -0.00115 -0.00011 -0.00857 -0.00892 1.92506 A41 1.91902 0.00137 0.00060 0.01215 0.01308 1.93210 A42 1.86808 -0.00017 -0.00015 -0.00054 -0.00067 1.86741 A43 1.84219 0.00113 -0.00108 0.02600 0.02370 1.86589 A44 1.86602 -0.00234 0.00016 -0.00675 -0.00870 1.85732 A45 1.80144 0.00471 0.00033 0.04438 0.04369 1.84513 A46 1.86877 -0.00051 0.00862 0.00823 0.01675 1.88552 A47 1.84094 0.00251 0.01474 0.04717 0.06214 1.90308 A48 1.90849 -0.00210 -0.00390 -0.02810 -0.03294 1.87556 A49 1.98475 -0.00424 -0.00984 -0.04473 -0.05714 1.92762 A50 2.03857 0.00071 -0.00496 -0.01120 -0.01987 2.01870 D1 -1.06078 0.00178 0.00069 0.01381 0.01456 -1.04622 D2 3.07249 0.00155 0.00070 0.02349 0.02469 3.09719 D3 0.94145 0.00191 0.00017 0.02382 0.02445 0.96590 D4 1.79795 0.00537 0.03314 0.17466 0.20608 2.00402 D5 -0.35197 0.00515 0.03315 0.18434 0.21621 -0.13575 D6 -2.48301 0.00551 0.03262 0.18467 0.21597 -2.26704 D7 -0.00098 0.00008 -0.00004 0.00494 0.00493 0.00395 D8 2.85582 0.00260 0.03200 0.15282 0.18910 3.04492 D9 -2.85173 -0.00254 -0.03243 -0.15197 -0.18895 -3.04068 D10 0.00507 -0.00003 -0.00039 -0.00409 -0.00478 0.00029 D11 -1.20431 -0.00062 -0.00447 -0.03030 -0.03450 -1.23880 D12 0.99918 -0.00012 -0.00390 -0.01860 -0.02204 0.97714 D13 2.95492 -0.00040 0.00249 -0.01365 -0.01093 2.94399 D14 0.96015 -0.00124 -0.00439 -0.03681 -0.04139 0.91876 D15 -3.11955 -0.00074 -0.00381 -0.02512 -0.02894 3.13470 D16 -1.16381 -0.00102 0.00258 -0.02016 -0.01782 -1.18164 D17 3.05007 -0.00114 -0.00446 -0.02695 -0.03180 3.01827 D18 -1.02963 -0.00065 -0.00389 -0.01526 -0.01934 -1.04897 D19 0.92611 -0.00093 0.00250 -0.01031 -0.00823 0.91788 D20 -0.90001 -0.00262 0.00013 -0.02773 -0.02844 -0.92845 D21 -3.03258 -0.00099 0.00080 -0.00960 -0.00937 -3.04195 D22 1.21531 -0.00097 0.00109 -0.01101 -0.01050 1.20481 D23 1.04303 -0.00096 0.00316 -0.00138 0.00186 1.04489 D24 -1.08954 0.00067 0.00383 0.01675 0.02093 -1.06861 D25 -3.12484 0.00069 0.00412 0.01535 0.01981 -3.10503 D26 -3.09518 -0.00122 0.00126 -0.01242 -0.01151 -3.10670 D27 1.05543 0.00042 0.00192 0.00571 0.00756 1.06299 D28 -0.97986 0.00043 0.00222 0.00431 0.00643 -0.97343 D29 1.06951 -0.00173 -0.00196 -0.02103 -0.02301 1.04650 D30 -1.79522 -0.00514 -0.03402 -0.17234 -0.20494 -2.00016 D31 -3.07368 -0.00164 -0.00140 -0.03056 -0.03234 -3.10602 D32 0.34478 -0.00505 -0.03345 -0.18187 -0.21427 0.13051 D33 -0.94042 -0.00207 -0.00005 -0.02890 -0.02941 -0.96984 D34 2.47804 -0.00547 -0.03210 -0.18020 -0.21134 2.26669 D35 -0.99379 -0.00056 0.00025 -0.00049 -0.00069 -0.99448 D36 1.15760 0.00110 0.00291 0.03059 0.03335 1.19095 D37 -3.00365 0.00009 0.00055 0.00931 0.01003 -2.99362 D38 3.13228 -0.00004 0.00039 0.00581 0.00602 3.13830 D39 -0.99951 0.00162 0.00305 0.03690 0.04006 -0.95945 D40 1.12242 0.00061 0.00069 0.01562 0.01674 1.13916 D41 1.04282 -0.00032 0.00008 -0.00704 -0.00695 1.03587 D42 -3.08897 0.00134 0.00275 0.02404 0.02709 -3.06188 D43 -0.96704 0.00033 0.00039 0.00276 0.00377 -0.96327 D44 3.02894 0.00061 -0.00152 0.00467 0.00366 3.03260 D45 -1.21836 0.00067 -0.00171 0.00625 0.00505 -1.21331 D46 0.89614 0.00213 -0.00063 0.02073 0.02085 0.91699 D47 1.07404 -0.00046 -0.00239 -0.01261 -0.01534 1.05870 D48 3.10992 -0.00041 -0.00259 -0.01104 -0.01395 3.09597 D49 -1.05876 0.00106 -0.00150 0.00344 0.00185 -1.05691 D50 -1.06235 -0.00051 -0.00176 -0.00669 -0.00843 -1.07077 D51 0.97353 -0.00046 -0.00196 -0.00512 -0.00703 0.96650 D52 3.08804 0.00101 -0.00088 0.00936 0.00877 3.09681 D53 -0.00538 0.00083 0.00219 0.01496 0.01723 0.01185 D54 -2.15503 -0.00122 -0.00087 -0.01867 -0.01958 -2.17461 D55 2.07489 0.00049 -0.00117 0.00069 -0.00092 2.07396 D56 2.20576 0.00203 0.00301 0.03057 0.03353 2.23929 D57 0.05612 -0.00002 -0.00005 -0.00306 -0.00329 0.05283 D58 -1.99715 0.00169 -0.00036 0.01629 0.01537 -1.98178 D59 -2.02265 0.00105 0.00365 0.01278 0.01595 -2.00669 D60 2.11089 -0.00100 0.00059 -0.02085 -0.02087 2.09002 D61 0.05762 0.00071 0.00029 -0.00150 -0.00221 0.05541 D62 -2.51487 0.00284 0.00479 0.06534 0.06974 -2.44514 D63 1.60901 0.00228 0.00806 0.06322 0.07031 1.67933 D64 -0.47697 0.00325 0.00363 0.06448 0.06741 -0.40955 D65 2.40453 0.00040 -0.00612 -0.02867 -0.03522 2.36931 D66 0.35560 -0.00093 -0.00680 -0.03043 -0.03746 0.31814 D67 -1.73037 0.00022 -0.00757 -0.03061 -0.03835 -1.76873 D68 0.00282 0.00006 0.00088 0.00518 0.00604 0.00886 D69 2.11724 -0.00089 -0.00012 -0.01116 -0.01140 2.10584 D70 -2.10434 -0.00095 0.00001 -0.00950 -0.00962 -2.11395 D71 -2.11138 0.00098 0.00115 0.01858 0.01981 -2.09157 D72 0.00304 0.00003 0.00014 0.00224 0.00237 0.00541 D73 2.06465 -0.00003 0.00027 0.00390 0.00415 2.06881 D74 2.10879 0.00104 0.00129 0.01825 0.01963 2.12842 D75 -2.05998 0.00009 0.00029 0.00191 0.00219 -2.05779 D76 0.00163 0.00003 0.00042 0.00357 0.00398 0.00561 D77 -0.66011 0.00116 0.01050 0.05934 0.07043 -0.58968 D78 -2.67333 0.00159 0.01131 0.06751 0.08003 -2.59330 D79 1.42709 -0.00039 0.00575 0.04934 0.05580 1.48289 D80 0.70799 -0.00129 -0.01118 -0.06907 -0.08068 0.62731 D81 2.69257 -0.00043 -0.00278 -0.04966 -0.05480 2.63777 D82 -1.27715 -0.00509 -0.02464 -0.13055 -0.15174 -1.42889 Item Value Threshold Converged? Maximum Force 0.024416 0.000450 NO RMS Force 0.002877 0.000300 NO Maximum Displacement 0.366185 0.001800 NO RMS Displacement 0.061204 0.001200 NO Predicted change in Energy=-1.039624D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048654 0.831790 -0.149642 2 6 0 0.458036 0.636455 -0.087249 3 6 0 -0.325885 3.134039 -0.155995 4 6 0 -1.449162 2.112273 -0.182042 5 1 0 -1.697126 -0.024938 -0.249869 6 1 0 -2.469813 2.439526 -0.312213 7 6 0 0.991891 1.314589 -1.373894 8 1 0 0.750379 0.766050 -2.294055 9 6 0 0.511922 2.818863 -1.423446 10 1 0 -0.033297 3.051672 -2.353892 11 1 0 -0.681220 4.182449 -0.147393 12 1 0 0.766364 -0.423614 -0.016344 13 6 0 0.565679 2.884051 1.086902 14 1 0 1.443416 3.557092 1.039286 15 1 0 0.005992 3.146909 2.003642 16 6 0 1.020913 1.413277 1.131854 17 1 0 2.126293 1.352576 1.112276 18 1 0 0.687221 0.929301 2.068269 19 8 0 1.734811 3.592660 -1.422091 20 8 0 2.440257 1.416394 -1.271858 21 6 0 2.795835 2.699709 -1.809664 22 1 0 3.713241 3.024395 -1.306279 23 1 0 2.844965 2.655872 -2.909771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520580 0.000000 3 C 2.413045 2.618623 0.000000 4 C 1.342048 2.413386 1.518696 0.000000 5 H 1.079141 2.260224 3.445033 2.152616 0.000000 6 H 2.151961 3.445863 2.259022 1.079707 2.583508 7 C 2.428108 1.549297 2.555427 2.831175 3.207581 8 H 2.799883 2.229855 3.367049 3.333301 3.285520 9 C 2.829564 2.559538 1.551672 2.426150 3.787398 10 H 3.289004 3.348486 2.218816 2.757549 4.081761 11 H 3.370746 3.724997 1.107024 2.208295 4.329512 12 H 2.210904 1.106272 3.724165 3.371459 2.506444 13 C 2.889098 2.538091 1.549894 2.503087 3.920391 14 H 3.879592 3.281795 2.176717 3.456321 4.935167 15 H 3.332970 3.298265 2.185026 2.822262 4.247298 16 C 2.502692 1.551288 2.536422 2.883780 3.371255 17 H 3.456000 2.175952 3.285620 3.877664 4.286200 18 H 2.818137 2.187359 3.291595 3.320761 3.459689 19 O 4.121796 3.485843 2.461665 3.723835 5.122432 20 O 3.711283 2.437376 3.441946 4.098722 4.498871 21 C 4.585290 3.562167 3.559269 4.584128 5.481182 22 H 5.368516 4.217185 4.201155 5.361555 6.299723 23 H 5.109388 4.212138 4.226844 5.116203 5.906980 6 7 8 9 10 6 H 0.000000 7 C 3.791575 0.000000 8 H 4.134955 1.098144 0.000000 9 C 3.204602 1.579768 2.242513 0.000000 10 H 3.237250 2.242513 2.416981 1.103265 0.000000 11 H 2.502801 3.539524 4.281287 2.216138 2.562635 12 H 4.331045 2.217014 2.569732 3.543774 4.263942 13 C 3.371844 2.949642 3.993860 2.511770 3.496560 14 H 4.288224 3.325076 4.402429 2.734540 3.734941 15 H 3.463118 3.967007 4.969186 3.479729 4.358752 16 C 3.914547 2.507858 3.496991 2.960456 3.993259 17 H 4.933033 2.733011 3.720248 3.344560 4.423243 18 H 4.232533 3.477032 4.365834 3.974072 4.957732 19 O 4.498934 2.396635 3.117555 1.447142 2.070537 20 O 5.106515 1.455520 2.079307 2.389221 3.156485 21 C 5.480611 2.315743 2.856144 2.319401 2.902421 22 H 6.289705 3.214615 3.854137 3.210049 3.890344 23 H 5.919542 2.755330 2.887529 2.771068 2.958048 11 12 13 14 15 11 H 0.000000 12 H 4.829958 0.000000 13 C 2.182677 3.492574 0.000000 14 H 2.512640 4.173581 1.107102 0.000000 15 H 2.484262 4.172187 1.105783 1.778882 0.000000 16 C 3.493142 2.181129 1.540271 2.187012 2.189876 17 H 4.180560 2.505601 2.186682 2.309013 2.917163 18 H 4.167105 2.486414 2.190639 2.921630 2.320783 19 O 2.794622 4.363996 2.857278 2.478820 3.863050 20 O 4.319618 2.786370 3.351389 3.304189 4.432745 21 C 4.129355 4.133992 3.660283 3.268128 4.746000 22 H 4.689925 4.715589 3.956534 3.307196 4.971346 23 H 4.732352 4.709112 4.606583 4.286209 5.695833 16 17 18 19 20 16 C 0.000000 17 H 1.107218 0.000000 18 H 1.105648 1.778766 0.000000 19 O 3.432490 3.405033 4.513705 0.000000 20 O 2.791483 2.405565 3.803530 2.292674 0.000000 21 C 3.668485 3.286456 4.755939 1.439912 1.436164 22 H 3.973515 3.341077 4.993374 2.061679 2.051180 23 H 4.604990 4.288582 5.693662 2.079232 2.093527 21 22 23 21 C 0.000000 22 H 1.095651 0.000000 23 H 1.102076 1.860349 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 -1.987739 -0.627601 -0.803096 2 6 0 -0.832880 -1.305290 -0.082541 3 6 0 -0.814304 1.311011 0.026135 4 6 0 -1.978531 0.713127 -0.744286 5 1 0 -2.682974 -1.219699 -1.378085 6 1 0 -2.666780 1.361315 -1.265757 7 6 0 0.436489 -0.763840 -0.786713 8 1 0 0.573851 -1.149596 -1.805655 9 6 0 0.445449 0.814952 -0.731911 10 1 0 0.534897 1.266031 -1.734767 11 1 0 -0.847312 2.415613 0.091447 12 1 0 -0.882226 -2.410245 -0.104441 13 6 0 -0.784577 0.712977 1.455696 14 1 0 0.128662 1.065778 1.972612 15 1 0 -1.649026 1.089663 2.033269 16 6 0 -0.803062 -0.825887 1.392511 17 1 0 0.098506 -1.241297 1.882960 18 1 0 -1.679515 -1.228746 1.932872 19 8 0 1.641900 1.147834 0.010999 20 8 0 1.597636 -1.144403 0.004139 21 6 0 2.487568 -0.017331 -0.013110 22 1 0 3.062748 -0.038296 0.919188 23 1 0 3.082397 -0.010680 -0.940852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0158927 1.1648603 1.0607104 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 388.3531450527 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.003116 -0.005526 0.001204 Ang= 0.74 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) = -0.108923609312 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 0.001729683 -0.000032235 -0.003393165 2 6 -0.001634463 0.001509252 0.001572425 3 6 0.001794969 0.000082336 0.001145950 4 6 0.000511740 0.000001929 -0.003637997 5 1 0.001156108 -0.000887365 0.004005039 6 1 0.000538004 0.001574172 0.003943638 7 6 0.001558957 0.006743583 0.004263008 8 1 0.000793743 -0.002343402 -0.000896699 9 6 -0.001196409 -0.006728561 0.000588461 10 1 0.000680919 0.002004971 -0.000416386 11 1 -0.000784785 -0.000326548 -0.002267196 12 1 -0.000916715 -0.000580393 -0.002628395 13 6 -0.002576288 0.000005777 0.002350705 14 1 -0.000020437 -0.000055288 -0.000315433 15 1 0.000787111 -0.000220860 -0.001086884 16 6 -0.001932731 -0.001401153 0.002241414 17 1 0.000106652 0.000089697 -0.000094852 18 1 0.000386934 0.000539966 -0.001259468 19 8 -0.001957539 0.000825970 -0.001654654 20 8 -0.002919340 -0.001913119 -0.005917109 21 6 0.002863434 0.001076276 0.001847988 22 1 0.000060607 0.000562941 0.000756272 23 1 0.000969845 -0.000527948 0.000853339 ------------------------------------------------------------------- Cartesian Forces: Max 0.006743583 RMS 0.002126665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002658420 RMS 0.000892499 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.00D-02 DEPred=-1.04D-02 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 6.83D-01 DXNew= 2.4000D+00 2.0486D+00 Trust test= 9.66D-01 RLast= 6.83D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00562 0.00784 0.01202 0.01438 0.01547 Eigenvalues --- 0.01733 0.02079 0.02808 0.03288 0.03750 Eigenvalues --- 0.04197 0.04455 0.04586 0.04996 0.05035 Eigenvalues --- 0.05134 0.05201 0.05805 0.06861 0.07126 Eigenvalues --- 0.07719 0.07805 0.07993 0.08005 0.08158 Eigenvalues --- 0.08703 0.09118 0.09865 0.09964 0.10398 Eigenvalues --- 0.10779 0.11632 0.12030 0.15463 0.15695 Eigenvalues --- 0.16147 0.18991 0.20643 0.21924 0.24928 Eigenvalues --- 0.25582 0.25868 0.27256 0.27517 0.29640 Eigenvalues --- 0.29816 0.30006 0.31186 0.31437 0.31462 Eigenvalues --- 0.31546 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31587 0.31697 0.36823 0.37240 0.37770 Eigenvalues --- 0.39151 0.45953 0.51377 RFO step: Lambda=-2.05421668D-03 EMin= 5.61506260D-03 Quartic linear search produced a step of 0.39376. Iteration 1 RMS(Cart)= 0.04768391 RMS(Int)= 0.00227013 Iteration 2 RMS(Cart)= 0.00235831 RMS(Int)= 0.00106186 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00106186 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87348 -0.00266 0.00388 -0.01567 -0.01119 2.86229 R2 2.53610 0.00065 0.00046 -0.00059 0.00130 2.53741 R3 2.03928 -0.00036 -0.00085 -0.00189 -0.00274 2.03654 R4 2.92775 0.00111 0.00047 0.00121 0.00128 2.92902 R5 2.09055 0.00013 0.00114 -0.00038 0.00077 2.09132 R6 2.93151 -0.00037 0.00479 -0.00414 0.00060 2.93211 R7 2.86992 -0.00164 0.00544 -0.01213 -0.00610 2.86382 R8 2.93224 0.00019 -0.00347 -0.00079 -0.00468 2.92755 R9 2.09197 -0.00007 0.00151 -0.00149 0.00003 2.09200 R10 2.92888 -0.00056 0.00530 -0.00383 0.00140 2.93027 R11 2.04035 -0.00051 -0.00093 -0.00248 -0.00341 2.03694 R12 2.07519 0.00175 -0.00328 0.00890 0.00562 2.08081 R13 2.98533 -0.00264 -0.01253 -0.01415 -0.02786 2.95747 R14 2.75053 -0.00140 -0.00485 -0.00144 -0.00641 2.74412 R15 2.08487 0.00044 -0.00424 0.00414 -0.00009 2.08477 R16 2.73470 0.00054 0.00378 0.00138 0.00531 2.74001 R17 2.09212 -0.00004 0.00129 -0.00109 0.00020 2.09232 R18 2.08963 -0.00135 0.00114 -0.00658 -0.00543 2.08419 R19 2.91069 -0.00069 0.00416 -0.00018 0.00378 2.91447 R20 2.09234 0.00010 0.00172 -0.00071 0.00101 2.09335 R21 2.08937 -0.00142 0.00101 -0.00680 -0.00579 2.08358 R22 2.72104 0.00135 -0.04926 0.03420 -0.01510 2.70594 R23 2.71396 0.00048 0.00595 0.00216 0.00808 2.72203 R24 2.07048 0.00057 0.00037 0.00209 0.00246 2.07294 R25 2.08262 -0.00079 0.00078 -0.00327 -0.00249 2.08013 A1 2.00343 -0.00008 -0.00162 0.00046 -0.00196 2.00147 A2 2.09123 -0.00144 -0.00226 -0.00840 -0.01585 2.07537 A3 2.18451 0.00160 0.01705 0.00999 0.02181 2.20632 A4 1.82464 0.00125 0.01283 0.01115 0.02452 1.84916 A5 1.98437 -0.00042 -0.00556 -0.00734 -0.01274 1.97164 A6 1.90440 -0.00117 -0.00642 -0.01668 -0.02347 1.88093 A7 1.95693 -0.00065 -0.00777 -0.01001 -0.01820 1.93874 A8 1.88433 0.00033 0.00017 0.00771 0.00827 1.89261 A9 1.90535 0.00067 0.00678 0.01505 0.02181 1.92716 A10 1.82212 0.00083 0.00869 0.01070 0.01992 1.84204 A11 1.98220 -0.00021 -0.00411 -0.00508 -0.00909 1.97311 A12 1.90785 -0.00127 -0.00614 -0.01716 -0.02363 1.88422 A13 1.95198 -0.00054 -0.00587 -0.00790 -0.01422 1.93776 A14 1.88776 0.00068 0.00067 0.00776 0.00881 1.89656 A15 1.90833 0.00052 0.00665 0.01159 0.01826 1.92659 A16 2.00511 -0.00019 -0.00290 0.00016 -0.00339 2.00171 A17 2.18243 0.00170 0.01670 0.01119 0.02282 2.20526 A18 2.09131 -0.00142 -0.00141 -0.00865 -0.01511 2.07620 A19 1.98389 -0.00023 0.00510 -0.01076 -0.00573 1.97817 A20 1.91574 -0.00024 -0.00275 0.00107 -0.00182 1.91392 A21 1.89155 0.00040 -0.00090 0.00536 0.00532 1.89687 A22 1.96334 0.00035 0.00238 0.00691 0.00948 1.97282 A23 1.88865 -0.00067 -0.00944 -0.00885 -0.01840 1.87024 A24 1.81103 0.00044 0.00530 0.00781 0.01228 1.82331 A25 1.90905 0.00036 0.00496 0.00015 0.00508 1.91412 A26 1.95971 0.00006 0.00620 0.00112 0.00682 1.96653 A27 1.92505 -0.00082 -0.00699 -0.01205 -0.01881 1.90624 A28 1.95793 0.00042 0.00435 0.01196 0.01600 1.97392 A29 1.82594 0.00023 -0.00266 0.00714 0.00398 1.82992 A30 1.88133 -0.00029 -0.00671 -0.00855 -0.01489 1.86644 A31 1.90024 -0.00008 -0.00102 -0.00243 -0.00344 1.89681 A32 1.91275 0.00012 0.00325 0.00021 0.00355 1.91630 A33 1.92563 -0.00022 -0.00281 -0.00070 -0.00378 1.92185 A34 1.86756 0.00000 -0.00058 0.00174 0.00114 1.86870 A35 1.92563 -0.00027 -0.00348 0.00124 -0.00231 1.92332 A36 1.93091 0.00045 0.00473 -0.00004 0.00487 1.93579 A37 1.92622 -0.00008 -0.00269 -0.00211 -0.00508 1.92115 A38 1.89747 0.00000 -0.00222 0.00147 -0.00071 1.89675 A39 1.91439 -0.00001 0.00361 -0.00187 0.00180 1.91619 A40 1.92506 -0.00041 -0.00351 0.00162 -0.00199 1.92307 A41 1.93210 0.00046 0.00515 -0.00085 0.00450 1.93660 A42 1.86741 0.00003 -0.00027 0.00189 0.00161 1.86902 A43 1.86589 0.00058 0.00933 0.01247 0.01972 1.88562 A44 1.85732 0.00164 -0.00343 0.02736 0.02070 1.87802 A45 1.84513 -0.00159 0.01720 -0.00332 0.01164 1.85677 A46 1.88552 0.00055 0.00659 -0.00515 0.00185 1.88736 A47 1.90308 0.00056 0.02447 -0.01531 0.00975 1.91282 A48 1.87556 0.00128 -0.01297 0.01440 0.00154 1.87709 A49 1.92762 -0.00082 -0.02250 0.00486 -0.01808 1.90954 A50 2.01870 -0.00011 -0.00782 0.00396 -0.00505 2.01365 D1 -1.04622 0.00075 0.00573 0.01108 0.01698 -1.02924 D2 3.09719 0.00095 0.00972 0.02017 0.03041 3.12760 D3 0.96590 0.00123 0.00963 0.01807 0.02793 0.99383 D4 2.00402 0.00177 0.08114 0.03486 0.11461 2.11863 D5 -0.13575 0.00198 0.08514 0.04394 0.12804 -0.00772 D6 -2.26704 0.00226 0.08504 0.04185 0.12556 -2.14148 D7 0.00395 0.00003 0.00194 -0.00348 -0.00154 0.00241 D8 3.04492 0.00090 0.07446 0.02710 0.10483 -3.13343 D9 -3.04068 -0.00087 -0.07440 -0.02758 -0.10534 3.13717 D10 0.00029 0.00000 -0.00188 0.00300 0.00104 0.00133 D11 -1.23880 -0.00087 -0.01358 -0.00791 -0.02141 -1.26021 D12 0.97714 -0.00077 -0.00868 -0.00615 -0.01466 0.96248 D13 2.94399 -0.00017 -0.00430 0.00644 0.00175 2.94574 D14 0.91876 -0.00095 -0.01630 -0.01537 -0.03168 0.88708 D15 3.13470 -0.00085 -0.01140 -0.01361 -0.02493 3.10977 D16 -1.18164 -0.00024 -0.00702 -0.00102 -0.00852 -1.19016 D17 3.01827 -0.00030 -0.01252 0.00226 -0.01043 3.00784 D18 -1.04897 -0.00020 -0.00762 0.00402 -0.00368 -1.05266 D19 0.91788 0.00041 -0.00324 0.01661 0.01272 0.93060 D20 -0.92845 -0.00127 -0.01120 -0.01303 -0.02465 -0.95311 D21 -3.04195 -0.00071 -0.00369 -0.01466 -0.01864 -3.06059 D22 1.20481 -0.00075 -0.00413 -0.01673 -0.02117 1.18365 D23 1.04489 -0.00022 0.00073 -0.00435 -0.00364 1.04125 D24 -1.06861 0.00033 0.00824 -0.00598 0.00238 -1.06623 D25 -3.10503 0.00030 0.00780 -0.00804 -0.00015 -3.10518 D26 -3.10670 -0.00041 -0.00453 -0.00276 -0.00739 -3.11408 D27 1.06299 0.00014 0.00298 -0.00439 -0.00137 1.06162 D28 -0.97343 0.00011 0.00253 -0.00646 -0.00390 -0.97733 D29 1.04650 -0.00069 -0.00906 -0.00569 -0.01489 1.03161 D30 -2.00016 -0.00170 -0.08070 -0.03575 -0.11513 -2.11529 D31 -3.10602 -0.00091 -0.01274 -0.01113 -0.02434 -3.13035 D32 0.13051 -0.00192 -0.08437 -0.04119 -0.12457 0.00594 D33 -0.96984 -0.00132 -0.01158 -0.01234 -0.02420 -0.99403 D34 2.26669 -0.00234 -0.08322 -0.04240 -0.12443 2.14226 D35 -0.99448 0.00022 -0.00027 0.00829 0.00786 -0.98662 D36 1.19095 0.00109 0.01313 0.02474 0.03780 1.22875 D37 -2.99362 0.00020 0.00395 0.00632 0.01068 -2.98294 D38 3.13830 0.00024 0.00237 0.01204 0.01431 -3.13058 D39 -0.95945 0.00111 0.01577 0.02849 0.04424 -0.91521 D40 1.13916 0.00022 0.00659 0.01007 0.01712 1.15629 D41 1.03587 -0.00051 -0.00273 -0.00258 -0.00530 1.03057 D42 -3.06188 0.00035 0.01067 0.01387 0.02464 -3.03725 D43 -0.96327 -0.00054 0.00149 -0.00455 -0.00248 -0.96575 D44 3.03260 0.00055 0.00144 0.01242 0.01412 3.04672 D45 -1.21331 0.00057 0.00199 0.01324 0.01552 -1.19779 D46 0.91699 0.00107 0.00821 0.01288 0.02148 0.93848 D47 1.05870 -0.00014 -0.00604 0.00449 -0.00168 1.05702 D48 3.09597 -0.00012 -0.00549 0.00531 -0.00029 3.09568 D49 -1.05691 0.00038 0.00073 0.00495 0.00568 -1.05123 D50 -1.07077 -0.00022 -0.00332 0.00231 -0.00106 -1.07184 D51 0.96650 -0.00020 -0.00277 0.00313 0.00033 0.96683 D52 3.09681 0.00030 0.00345 0.00277 0.00630 3.10310 D53 0.01185 0.00057 0.00679 -0.00158 0.00521 0.01706 D54 -2.17461 -0.00009 -0.00771 -0.01175 -0.01952 -2.19413 D55 2.07396 -0.00009 -0.00036 -0.01171 -0.01213 2.06184 D56 2.23929 0.00035 0.01320 -0.00970 0.00346 2.24275 D57 0.05283 -0.00031 -0.00130 -0.01987 -0.02128 0.03155 D58 -1.98178 -0.00031 0.00605 -0.01983 -0.01388 -1.99567 D59 -2.00669 -0.00002 0.00628 -0.01226 -0.00651 -2.01321 D60 2.09002 -0.00067 -0.00822 -0.02244 -0.03125 2.05878 D61 0.05541 -0.00068 -0.00087 -0.02239 -0.02385 0.03156 D62 -2.44514 0.00095 0.02746 0.04463 0.07227 -2.37287 D63 1.67933 0.00140 0.02769 0.05994 0.08725 1.76657 D64 -0.40955 0.00108 0.02654 0.05208 0.07876 -0.33079 D65 2.36931 -0.00010 -0.01387 -0.02334 -0.03798 2.33133 D66 0.31814 -0.00025 -0.01475 -0.02159 -0.03697 0.28117 D67 -1.76873 -0.00072 -0.01510 -0.03498 -0.05027 -1.81899 D68 0.00886 -0.00001 0.00238 -0.00137 0.00099 0.00985 D69 2.10584 -0.00033 -0.00449 0.00015 -0.00440 2.10143 D70 -2.11395 -0.00026 -0.00379 0.00298 -0.00086 -2.11481 D71 -2.09157 0.00040 0.00780 0.00131 0.00916 -2.08241 D72 0.00541 0.00009 0.00093 0.00284 0.00377 0.00918 D73 2.06881 0.00016 0.00164 0.00566 0.00731 2.07612 D74 2.12842 0.00029 0.00773 -0.00159 0.00616 2.13458 D75 -2.05779 -0.00003 0.00086 -0.00007 0.00077 -2.05702 D76 0.00561 0.00004 0.00157 0.00276 0.00432 0.00992 D77 -0.58968 0.00196 0.02773 0.06412 0.09208 -0.49760 D78 -2.59330 0.00102 0.03151 0.05158 0.08368 -2.50962 D79 1.48289 0.00041 0.02197 0.06019 0.08226 1.56515 D80 0.62731 -0.00210 -0.03177 -0.07673 -0.10875 0.51856 D81 2.63777 -0.00165 -0.02158 -0.07761 -0.10025 2.53752 D82 -1.42889 -0.00144 -0.05975 -0.05920 -0.11747 -1.54636 Item Value Threshold Converged? Maximum Force 0.002658 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.269194 0.001800 NO RMS Displacement 0.047477 0.001200 NO Predicted change in Energy=-2.202813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050475 0.831099 -0.130730 2 6 0 0.451843 0.638825 -0.114408 3 6 0 -0.326160 3.127121 -0.187246 4 6 0 -1.451314 2.112110 -0.166525 5 1 0 -1.687241 -0.038041 -0.107417 6 1 0 -2.470594 2.462604 -0.176137 7 6 0 0.981664 1.313861 -1.405156 8 1 0 0.741102 0.752476 -2.321367 9 6 0 0.502150 2.802764 -1.455592 10 1 0 -0.031476 3.054239 -2.387839 11 1 0 -0.686734 4.173637 -0.205211 12 1 0 0.750463 -0.425905 -0.070651 13 6 0 0.561090 2.882870 1.060788 14 1 0 1.441370 3.552255 1.006565 15 1 0 0.004373 3.153464 1.973613 16 6 0 1.014616 1.409577 1.108990 17 1 0 2.120527 1.349223 1.088168 18 1 0 0.681200 0.924582 2.041355 19 8 0 1.721921 3.586563 -1.442442 20 8 0 2.428876 1.401358 -1.323932 21 6 0 2.811432 2.716746 -1.769206 22 1 0 3.683335 3.025077 -1.179270 23 1 0 2.960090 2.704884 -2.859817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514660 0.000000 3 C 2.408224 2.608105 0.000000 4 C 1.342737 2.407341 1.515470 0.000000 5 H 1.077692 2.243630 3.446327 2.163864 0.000000 6 H 2.163471 3.445376 2.245062 1.077900 2.621372 7 C 2.446795 1.549973 2.545903 2.844431 3.261106 8 H 2.831045 2.228734 3.366371 3.361344 3.379843 9 C 2.837845 2.546358 1.549195 2.440229 3.831603 10 H 3.327950 3.352061 2.221432 2.799604 4.183788 11 H 3.363096 3.714768 1.107038 2.199084 4.329990 12 H 2.197055 1.106679 3.714392 3.361330 2.468641 13 C 2.868209 2.535500 1.550633 2.479948 3.866706 14 H 3.861013 3.274724 2.174876 3.437700 4.890745 15 H 3.306712 3.299010 2.186152 2.789917 4.168687 16 C 2.477125 1.551604 2.535324 2.863793 3.297769 17 H 3.436484 2.176089 3.282359 3.861904 4.225284 18 H 2.779459 2.186681 3.291294 3.291288 3.339667 19 O 4.123026 3.473605 2.445657 3.724432 5.151935 20 O 3.722205 2.439891 3.443913 4.111038 4.527051 21 C 4.599412 3.552995 3.537724 4.594037 5.530683 22 H 5.321835 4.155800 4.131655 5.312606 6.274922 23 H 5.200347 4.254077 4.256801 5.202469 6.057806 6 7 8 9 10 6 H 0.000000 7 C 3.840336 0.000000 8 H 4.223924 1.101120 0.000000 9 C 3.254216 1.565028 2.238380 0.000000 10 H 3.345288 2.240767 2.428870 1.103214 0.000000 11 H 2.471970 3.521610 4.268626 2.203676 2.538953 12 H 4.327796 2.204800 2.540550 3.521935 4.253492 13 C 3.301169 2.952889 4.001244 2.518345 3.503361 14 H 4.229608 3.322369 4.405028 2.739724 3.733534 15 H 3.350251 3.969297 4.975376 3.482847 4.362729 16 C 3.860972 2.516184 3.503419 2.963220 4.003379 17 H 4.890447 2.741337 3.726104 3.347035 4.429540 18 H 4.149287 3.481416 4.366526 3.973445 4.965996 19 O 4.521503 2.390512 3.125150 1.449950 2.061928 20 O 5.142808 1.452128 2.065068 2.386115 3.149166 21 C 5.522885 2.334239 2.906803 2.332067 2.928948 22 H 6.260471 3.205981 3.889195 3.200893 3.906573 23 H 6.062438 2.822260 3.004285 2.832472 3.048652 11 12 13 14 15 11 H 0.000000 12 H 4.820729 0.000000 13 C 2.196793 3.502001 0.000000 14 H 2.526528 4.178936 1.107208 0.000000 15 H 2.503130 4.188980 1.102907 1.777407 0.000000 16 C 3.501678 2.197800 1.542271 2.187162 2.193013 17 H 4.186987 2.524087 2.187388 2.306787 2.918459 18 H 4.180271 2.507825 2.193360 2.924605 2.330364 19 O 2.770743 4.350338 2.847609 2.465263 3.847984 20 O 4.317881 2.779690 3.372001 3.321557 4.452178 21 C 4.099486 4.124189 3.619462 3.206252 4.698830 22 H 4.622282 4.662623 3.845322 3.175248 4.846846 23 H 4.743785 4.739592 4.599785 4.239511 5.683267 16 17 18 19 20 16 C 0.000000 17 H 1.107752 0.000000 18 H 1.102584 1.777793 0.000000 19 O 3.427734 3.401260 4.506228 0.000000 20 O 2.814127 2.432288 3.821890 2.299772 0.000000 21 C 3.636104 3.242230 4.719123 1.431919 1.440438 22 H 3.868855 3.223683 4.878250 2.057103 2.056954 23 H 4.605878 4.257847 5.690720 2.078310 2.083341 21 22 23 21 C 0.000000 22 H 1.096954 0.000000 23 H 1.100759 1.857376 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 -2.001609 -0.639464 -0.766548 2 6 0 -0.826033 -1.300279 -0.076954 3 6 0 -0.802739 1.306831 -0.008794 4 6 0 -1.990749 0.702735 -0.730148 5 1 0 -2.753803 -1.260942 -1.224137 6 1 0 -2.733920 1.359375 -1.152510 7 6 0 0.441507 -0.770612 -0.794736 8 1 0 0.574560 -1.183759 -1.806700 9 6 0 0.447497 0.794149 -0.766470 10 1 0 0.552255 1.244700 -1.768024 11 1 0 -0.826823 2.413353 0.014859 12 1 0 -0.870592 -2.405517 -0.111638 13 6 0 -0.778030 0.736163 1.432799 14 1 0 0.139697 1.092421 1.939520 15 1 0 -1.636177 1.127781 2.004309 16 6 0 -0.800272 -0.805444 1.393403 17 1 0 0.102356 -1.213515 1.889242 18 1 0 -1.674784 -1.201257 1.935852 19 8 0 1.637716 1.147650 -0.017624 20 8 0 1.608666 -1.151938 -0.019491 21 6 0 2.481237 -0.007715 0.045597 22 1 0 2.970323 -0.020145 1.027406 23 1 0 3.160996 -0.016368 -0.820153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0312527 1.1658181 1.0581569 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 388.5230030879 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006753 -0.000834 -0.000160 Ang= 0.78 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) = -0.111310979801 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 -0.001984732 0.001270081 -0.000527655 2 6 0.001292849 -0.000736352 0.000283161 3 6 0.000102782 0.001371123 0.000398279 4 6 -0.001054130 -0.001915272 -0.000021587 5 1 -0.000621625 0.000069369 0.000500230 6 1 -0.000327720 -0.000308948 0.000462162 7 6 0.001331006 0.002896516 0.002048856 8 1 0.000058597 -0.001791942 -0.000333493 9 6 0.000662450 -0.001739072 0.000203983 10 1 -0.000201065 0.001167888 -0.000335744 11 1 0.000072448 0.000276410 -0.000620610 12 1 0.000414838 -0.000305712 -0.000670371 13 6 0.000040407 0.000497001 0.000623122 14 1 0.000029096 0.000035136 0.000039172 15 1 0.000172672 -0.000151967 -0.000230490 16 6 0.000672292 -0.000461809 0.000393170 17 1 -0.000178080 0.000013605 0.000066854 18 1 0.000016946 0.000167248 -0.000154134 19 8 -0.003028963 0.003134763 -0.000942190 20 8 -0.000360086 -0.000631595 -0.003199919 21 6 0.002799676 -0.003218286 0.001223537 22 1 -0.000194388 0.000233298 0.000734393 23 1 0.000284730 0.000128516 0.000059274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218286 RMS 0.001158693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003538351 RMS 0.000514224 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.39D-03 DEPred=-2.20D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 3.4453D+00 1.4074D+00 Trust test= 1.08D+00 RLast= 4.69D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00561 0.00780 0.00858 0.01440 0.01671 Eigenvalues --- 0.01761 0.02116 0.02742 0.03263 0.03756 Eigenvalues --- 0.04161 0.04439 0.04577 0.05026 0.05073 Eigenvalues --- 0.05170 0.05192 0.05764 0.06923 0.07073 Eigenvalues --- 0.07770 0.07777 0.07952 0.07974 0.08213 Eigenvalues --- 0.08741 0.09092 0.09626 0.09934 0.10385 Eigenvalues --- 0.10815 0.11673 0.12025 0.15636 0.15969 Eigenvalues --- 0.16015 0.18886 0.20896 0.22061 0.24932 Eigenvalues --- 0.25616 0.26198 0.27273 0.27521 0.29721 Eigenvalues --- 0.29857 0.30739 0.31391 0.31438 0.31462 Eigenvalues --- 0.31527 0.31575 0.31582 0.31582 0.31582 Eigenvalues --- 0.31599 0.31685 0.37023 0.37234 0.37971 Eigenvalues --- 0.39208 0.45917 0.51423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.40227848D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.30939 -0.30939 Iteration 1 RMS(Cart)= 0.03173548 RMS(Int)= 0.00098854 Iteration 2 RMS(Cart)= 0.00115526 RMS(Int)= 0.00036910 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00036910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86229 0.00249 -0.00346 0.01271 0.00941 2.87170 R2 2.53741 -0.00092 0.00040 -0.00033 0.00050 2.53791 R3 2.03654 0.00032 -0.00085 0.00144 0.00059 2.03713 R4 2.92902 0.00044 0.00039 0.00200 0.00224 2.93126 R5 2.09132 0.00038 0.00024 0.00142 0.00165 2.09297 R6 2.93211 0.00044 0.00018 0.00363 0.00380 2.93591 R7 2.86382 0.00202 -0.00189 0.01020 0.00851 2.87233 R8 2.92755 0.00088 -0.00145 0.00551 0.00397 2.93152 R9 2.09200 0.00025 0.00001 0.00097 0.00097 2.09297 R10 2.93027 0.00063 0.00043 0.00425 0.00466 2.93493 R11 2.03694 0.00021 -0.00106 0.00107 0.00001 2.03695 R12 2.08081 0.00118 0.00174 0.00400 0.00574 2.08656 R13 2.95747 0.00050 -0.00862 0.00090 -0.00804 2.94944 R14 2.74412 -0.00041 -0.00198 -0.00247 -0.00456 2.73957 R15 2.08477 0.00065 -0.00003 0.00220 0.00217 2.08695 R16 2.74001 0.00013 0.00164 -0.00287 -0.00109 2.73892 R17 2.09232 0.00004 0.00006 0.00009 0.00015 2.09247 R18 2.08419 -0.00032 -0.00168 -0.00081 -0.00249 2.08170 R19 2.91447 0.00051 0.00117 0.00398 0.00510 2.91957 R20 2.09335 -0.00018 0.00031 -0.00095 -0.00063 2.09271 R21 2.08358 -0.00021 -0.00179 -0.00032 -0.00211 2.08147 R22 2.70594 0.00354 -0.00467 0.01248 0.00785 2.71378 R23 2.72203 -0.00077 0.00250 -0.00635 -0.00399 2.71805 R24 2.07294 0.00031 0.00076 -0.00010 0.00066 2.07361 R25 2.08013 -0.00002 -0.00077 -0.00080 -0.00157 2.07857 A1 2.00147 0.00009 -0.00061 0.00048 -0.00030 2.00117 A2 2.07537 0.00049 -0.00490 0.00506 -0.00062 2.07475 A3 2.20632 -0.00059 0.00675 -0.00551 0.00044 2.20676 A4 1.84916 0.00037 0.00759 0.00022 0.00780 1.85696 A5 1.97164 0.00014 -0.00394 0.00515 0.00137 1.97301 A6 1.88093 -0.00021 -0.00726 0.00118 -0.00617 1.87476 A7 1.93874 -0.00030 -0.00563 -0.00437 -0.01003 1.92871 A8 1.89261 -0.00021 0.00256 -0.00373 -0.00104 1.89156 A9 1.92716 0.00021 0.00675 0.00131 0.00800 1.93516 A10 1.84204 0.00037 0.00616 0.00360 0.00975 1.85179 A11 1.97311 0.00002 -0.00281 0.00352 0.00084 1.97395 A12 1.88422 -0.00013 -0.00731 -0.00012 -0.00752 1.87669 A13 1.93776 -0.00012 -0.00440 -0.00330 -0.00777 1.92999 A14 1.89656 -0.00037 0.00272 -0.00544 -0.00255 1.89401 A15 1.92659 0.00023 0.00565 0.00151 0.00711 1.93370 A16 2.00171 -0.00005 -0.00105 -0.00025 -0.00146 2.00025 A17 2.20526 -0.00039 0.00706 -0.00413 0.00211 2.20737 A18 2.07620 0.00044 -0.00467 0.00441 -0.00106 2.07514 A19 1.97817 -0.00042 -0.00177 -0.00818 -0.01002 1.96815 A20 1.91392 -0.00002 -0.00056 0.00177 0.00126 1.91519 A21 1.89687 -0.00004 0.00165 -0.00242 -0.00038 1.89649 A22 1.97282 0.00037 0.00293 0.00753 0.01050 1.98332 A23 1.87024 -0.00038 -0.00569 -0.00437 -0.01001 1.86023 A24 1.82331 0.00055 0.00380 0.00631 0.00944 1.83275 A25 1.91412 0.00006 0.00157 0.00062 0.00215 1.91628 A26 1.96653 -0.00019 0.00211 -0.00242 -0.00053 1.96601 A27 1.90624 -0.00026 -0.00582 -0.00238 -0.00775 1.89849 A28 1.97392 0.00029 0.00495 0.00568 0.01063 1.98455 A29 1.82992 0.00015 0.00123 0.00329 0.00401 1.83392 A30 1.86644 -0.00006 -0.00461 -0.00482 -0.00939 1.85705 A31 1.89681 0.00004 -0.00106 0.00069 -0.00036 1.89645 A32 1.91630 -0.00003 0.00110 0.00018 0.00130 1.91760 A33 1.92185 0.00007 -0.00117 0.00062 -0.00060 1.92125 A34 1.86870 0.00001 0.00035 -0.00038 -0.00003 1.86867 A35 1.92332 -0.00009 -0.00071 0.00023 -0.00051 1.92281 A36 1.93579 0.00000 0.00151 -0.00133 0.00023 1.93601 A37 1.92115 0.00000 -0.00157 0.00055 -0.00106 1.92009 A38 1.89675 -0.00001 -0.00022 0.00138 0.00117 1.89792 A39 1.91619 0.00007 0.00056 -0.00020 0.00036 1.91654 A40 1.92307 0.00001 -0.00061 0.00059 -0.00006 1.92301 A41 1.93660 -0.00007 0.00139 -0.00184 -0.00040 1.93621 A42 1.86902 0.00000 0.00050 -0.00044 0.00005 1.86907 A43 1.88562 -0.00066 0.00610 0.00475 0.00896 1.89458 A44 1.87802 0.00043 0.00641 0.00933 0.01327 1.89129 A45 1.85677 0.00003 0.00360 0.01215 0.01388 1.87066 A46 1.88736 -0.00012 0.00057 -0.00702 -0.00604 1.88132 A47 1.91282 -0.00023 0.00302 -0.00968 -0.00623 1.90659 A48 1.87709 0.00026 0.00048 -0.00193 -0.00101 1.87608 A49 1.90954 -0.00014 -0.00559 0.00351 -0.00166 1.90787 A50 2.01365 0.00019 -0.00156 0.00391 0.00228 2.01594 D1 -1.02924 0.00022 0.00525 0.00093 0.00622 -1.02302 D2 3.12760 0.00026 0.00941 0.00311 0.01257 3.14016 D3 0.99383 0.00006 0.00864 -0.00270 0.00592 0.99975 D4 2.11863 0.00031 0.03546 -0.00356 0.03171 2.15034 D5 -0.00772 0.00035 0.03961 -0.00138 0.03806 0.03035 D6 -2.14148 0.00015 0.03885 -0.00719 0.03142 -2.11007 D7 0.00241 0.00005 -0.00048 0.00125 0.00078 0.00318 D8 -3.13343 0.00006 0.03243 -0.00623 0.02681 -3.10662 D9 3.13717 -0.00005 -0.03259 0.00618 -0.02698 3.11019 D10 0.00133 -0.00004 0.00032 -0.00130 -0.00095 0.00038 D11 -1.26021 -0.00054 -0.00662 -0.00347 -0.01006 -1.27027 D12 0.96248 -0.00039 -0.00454 0.00169 -0.00280 0.95968 D13 2.94574 0.00023 0.00054 0.00879 0.00887 2.95460 D14 0.88708 -0.00032 -0.00980 0.00040 -0.00933 0.87776 D15 3.10977 -0.00017 -0.00771 0.00555 -0.00206 3.10771 D16 -1.19016 0.00045 -0.00264 0.01265 0.00960 -1.18056 D17 3.00784 -0.00039 -0.00323 -0.00317 -0.00636 3.00148 D18 -1.05266 -0.00024 -0.00114 0.00198 0.00091 -1.05175 D19 0.93060 0.00038 0.00394 0.00908 0.01257 0.94317 D20 -0.95311 -0.00001 -0.00763 0.00384 -0.00383 -0.95694 D21 -3.06059 -0.00001 -0.00577 0.00191 -0.00385 -3.06443 D22 1.18365 -0.00005 -0.00655 0.00176 -0.00479 1.17886 D23 1.04125 0.00021 -0.00113 0.00282 0.00160 1.04284 D24 -1.06623 0.00020 0.00074 0.00090 0.00158 -1.06465 D25 -3.10518 0.00017 -0.00005 0.00075 0.00064 -3.10454 D26 -3.11408 -0.00017 -0.00229 -0.00417 -0.00650 -3.12059 D27 1.06162 -0.00018 -0.00042 -0.00610 -0.00652 1.05511 D28 -0.97733 -0.00021 -0.00121 -0.00625 -0.00746 -0.98479 D29 1.03161 -0.00038 -0.00461 -0.00478 -0.00940 1.02221 D30 -2.11529 -0.00040 -0.03562 0.00207 -0.03329 -2.14858 D31 -3.13035 -0.00028 -0.00753 -0.00438 -0.01196 3.14087 D32 0.00594 -0.00030 -0.03854 0.00247 -0.03586 -0.02992 D33 -0.99403 -0.00008 -0.00749 -0.00025 -0.00774 -1.00177 D34 2.14226 -0.00009 -0.03850 0.00660 -0.03164 2.11063 D35 -0.98662 0.00014 0.00243 0.00570 0.00810 -0.97852 D36 1.22875 0.00043 0.01169 0.01187 0.02355 1.25230 D37 -2.98294 0.00007 0.00330 0.00274 0.00642 -2.97652 D38 -3.13058 -0.00004 0.00443 0.00103 0.00540 -3.12518 D39 -0.91521 0.00025 0.01369 0.00721 0.02085 -0.89436 D40 1.15629 -0.00011 0.00530 -0.00192 0.00373 1.16001 D41 1.03057 0.00000 -0.00164 0.00483 0.00314 1.03371 D42 -3.03725 0.00029 0.00762 0.01100 0.01859 -3.01866 D43 -0.96575 -0.00007 -0.00077 0.00187 0.00146 -0.96429 D44 3.04672 0.00008 0.00437 0.00316 0.00753 3.05425 D45 -1.19779 0.00010 0.00480 0.00320 0.00801 -1.18979 D46 0.93848 0.00012 0.00665 0.00206 0.00875 0.94723 D47 1.05702 -0.00009 -0.00052 0.00176 0.00127 1.05828 D48 3.09568 -0.00007 -0.00009 0.00180 0.00175 3.09743 D49 -1.05123 -0.00005 0.00176 0.00066 0.00249 -1.04874 D50 -1.07184 0.00016 -0.00033 0.00842 0.00809 -1.06375 D51 0.96683 0.00018 0.00010 0.00847 0.00857 0.97540 D52 3.10310 0.00020 0.00195 0.00733 0.00931 3.11242 D53 0.01706 0.00006 0.00161 -0.00546 -0.00384 0.01322 D54 -2.19413 0.00004 -0.00604 -0.00708 -0.01313 -2.20726 D55 2.06184 -0.00013 -0.00375 -0.00616 -0.00969 2.05214 D56 2.24275 -0.00023 0.00107 -0.00910 -0.00804 2.23471 D57 0.03155 -0.00025 -0.00658 -0.01072 -0.01732 0.01423 D58 -1.99567 -0.00042 -0.00430 -0.00981 -0.01389 -2.00956 D59 -2.01321 -0.00017 -0.00202 -0.00680 -0.00901 -2.02222 D60 2.05878 -0.00019 -0.00967 -0.00841 -0.01829 2.04049 D61 0.03156 -0.00036 -0.00738 -0.00750 -0.01486 0.01671 D62 -2.37287 0.00023 0.02236 0.03587 0.05868 -2.31420 D63 1.76657 0.00099 0.02699 0.04979 0.07685 1.84342 D64 -0.33079 0.00047 0.02437 0.04001 0.06482 -0.26598 D65 2.33133 -0.00044 -0.01175 -0.02908 -0.04123 2.29010 D66 0.28117 -0.00047 -0.01144 -0.03041 -0.04212 0.23905 D67 -1.81899 -0.00085 -0.01555 -0.03629 -0.05181 -1.87081 D68 0.00985 0.00006 0.00031 -0.00300 -0.00270 0.00715 D69 2.10143 0.00006 -0.00136 -0.00057 -0.00196 2.09948 D70 -2.11481 0.00002 -0.00026 -0.00189 -0.00217 -2.11698 D71 -2.08241 0.00002 0.00283 -0.00440 -0.00154 -2.08395 D72 0.00918 0.00002 0.00117 -0.00197 -0.00080 0.00838 D73 2.07612 -0.00002 0.00226 -0.00329 -0.00102 2.07510 D74 2.13458 0.00006 0.00191 -0.00324 -0.00132 2.13326 D75 -2.05702 0.00006 0.00024 -0.00081 -0.00058 -2.05760 D76 0.00992 0.00002 0.00134 -0.00213 -0.00080 0.00913 D77 -0.49760 0.00084 0.02849 0.05595 0.08451 -0.41308 D78 -2.50962 0.00058 0.02589 0.05546 0.08167 -2.42795 D79 1.56515 0.00057 0.02545 0.06185 0.08703 1.65218 D80 0.51856 -0.00091 -0.03365 -0.06068 -0.09439 0.42417 D81 2.53752 -0.00091 -0.03102 -0.06371 -0.09499 2.44253 D82 -1.54636 -0.00059 -0.03634 -0.05786 -0.09390 -1.64026 Item Value Threshold Converged? Maximum Force 0.003538 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.206992 0.001800 NO RMS Displacement 0.031705 0.001200 NO Predicted change in Energy=-4.503337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056898 0.828926 -0.116441 2 6 0 0.450652 0.637921 -0.127143 3 6 0 -0.331338 3.126809 -0.201300 4 6 0 -1.459701 2.109598 -0.152329 5 1 0 -1.691303 -0.040254 -0.052010 6 1 0 -2.477865 2.462152 -0.121824 7 6 0 0.968112 1.311317 -1.425163 8 1 0 0.718847 0.735636 -2.333803 9 6 0 0.490703 2.796456 -1.474733 10 1 0 -0.042166 3.060730 -2.405235 11 1 0 -0.691199 4.173850 -0.230946 12 1 0 0.752973 -0.427103 -0.095480 13 6 0 0.568020 2.887924 1.042163 14 1 0 1.446581 3.558829 0.978077 15 1 0 0.019992 3.159494 1.958361 16 6 0 1.026260 1.413250 1.089928 17 1 0 2.131712 1.355482 1.058148 18 1 0 0.703707 0.930995 2.026205 19 8 0 1.707285 3.584144 -1.462012 20 8 0 2.414771 1.383816 -1.365161 21 6 0 2.817445 2.714587 -1.733523 22 1 0 3.641364 3.005484 -1.069734 23 1 0 3.044105 2.741347 -2.809513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519640 0.000000 3 C 2.411204 2.609899 0.000000 4 C 1.343003 2.411621 1.519974 0.000000 5 H 1.078005 2.248008 3.449940 2.164617 0.000000 6 H 2.164855 3.450226 2.248480 1.077906 2.624040 7 C 2.458887 1.551156 2.546061 2.855107 3.284020 8 H 2.842300 2.225044 3.371671 3.375303 3.408432 9 C 2.848017 2.544971 1.551295 2.454507 3.851262 10 H 3.353984 3.361930 2.223806 2.826595 4.227697 11 H 3.366803 3.717176 1.107553 2.204068 4.334847 12 H 2.203108 1.107555 3.717153 3.366602 2.475081 13 C 2.867437 2.538418 1.553098 2.478761 3.856939 14 H 3.862350 3.277970 2.176825 3.438686 4.884751 15 H 3.300915 3.300473 2.188296 2.783305 4.148314 16 C 2.477157 1.553616 2.539021 2.864979 3.286616 17 H 3.438627 2.178479 3.284879 3.864219 4.218527 18 H 2.775082 2.187884 3.294647 3.288685 3.316380 19 O 4.128256 3.470048 2.440191 3.730866 5.164762 20 O 3.730910 2.438608 3.454521 4.124228 4.540064 21 C 4.602305 3.534785 3.525971 4.600018 5.544858 22 H 5.264963 4.083439 4.068324 5.259763 6.224919 23 H 5.265759 4.283166 4.283103 5.267258 6.145342 6 7 8 9 10 6 H 0.000000 7 C 3.859776 0.000000 8 H 4.253549 1.104159 0.000000 9 C 3.279408 1.560774 2.244333 0.000000 10 H 3.391886 2.245362 2.447511 1.104365 0.000000 11 H 2.476690 3.517608 4.269843 2.200253 2.527412 12 H 4.334374 2.199193 2.522542 3.516030 4.258192 13 C 3.288398 2.955243 4.006525 2.519745 3.505245 14 H 4.220635 3.325027 4.412319 2.740656 3.729781 15 H 3.324567 3.970255 4.978569 3.484179 4.365156 16 C 3.853236 2.517828 3.503655 2.962696 4.008976 17 H 4.885207 2.742763 3.726355 3.344370 4.430422 18 H 4.132901 3.482312 4.364408 3.972642 4.972902 19 O 4.535466 2.390288 3.138635 1.449375 2.055288 20 O 5.162033 1.449716 2.057805 2.389477 3.151244 21 C 5.540903 2.341855 2.946302 2.342521 2.957768 22 H 6.216004 3.184777 3.910394 3.183454 3.918546 23 H 6.147664 2.875962 3.107411 2.881760 3.128981 11 12 13 14 15 11 H 0.000000 12 H 4.824185 0.000000 13 C 2.204552 3.509678 0.000000 14 H 2.531816 4.185842 1.107290 0.000000 15 H 2.515508 4.197523 1.101591 1.776395 0.000000 16 C 3.509315 2.206078 1.544968 2.189221 2.194565 17 H 4.192111 2.531677 2.189467 2.308799 2.919624 18 H 4.190060 2.519604 2.194611 2.925054 2.332011 19 O 2.759711 4.343757 2.837877 2.454107 3.837478 20 O 4.326406 2.766422 3.386449 3.340484 4.464727 21 C 4.086291 4.100664 3.576925 3.153536 4.653352 22 H 4.565057 4.590711 3.730868 3.052342 4.723072 23 H 4.759577 4.759658 4.581255 4.191205 5.661513 16 17 18 19 20 16 C 0.000000 17 H 1.107416 0.000000 18 H 1.101465 1.776660 0.000000 19 O 3.418914 3.390912 4.496001 0.000000 20 O 2.820690 2.439949 3.825460 2.313301 0.000000 21 C 3.587993 3.179752 4.667402 1.436073 1.438328 22 H 3.746748 3.086979 4.745332 2.056548 2.054657 23 H 4.587067 4.208549 5.669127 2.076813 2.079689 21 22 23 21 C 0.000000 22 H 1.097305 0.000000 23 H 1.099930 1.858310 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 -2.015057 -0.653126 -0.737219 2 6 0 -0.816989 -1.302947 -0.065153 3 6 0 -0.804340 1.306610 -0.024826 4 6 0 -2.010060 0.689679 -0.714723 5 1 0 -2.785636 -1.283719 -1.150324 6 1 0 -2.775614 1.339926 -1.105859 7 6 0 0.439972 -0.773542 -0.803979 8 1 0 0.556934 -1.207064 -1.812713 9 6 0 0.441367 0.787166 -0.789618 10 1 0 0.544777 1.240324 -1.791405 11 1 0 -0.825220 2.413960 -0.021237 12 1 0 -0.848935 -2.409558 -0.097849 13 6 0 -0.760128 0.751311 1.424933 14 1 0 0.161876 1.117672 1.916642 15 1 0 -1.612260 1.143718 2.002333 16 6 0 -0.773768 -0.793426 1.401899 17 1 0 0.137423 -1.190842 1.889917 18 1 0 -1.637866 -1.187761 1.959626 19 8 0 1.631099 1.156286 -0.048692 20 8 0 1.617198 -1.156973 -0.049792 21 6 0 2.467281 -0.004071 0.080453 22 1 0 2.877569 -0.010102 1.098149 23 1 0 3.210903 -0.006972 -0.730018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0282059 1.1672544 1.0574490 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 388.4118423531 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004361 -0.003063 -0.001498 Ang= 0.63 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) = -0.111875077645 A.U. after 12 cycles NFock= 11 Conv=0.97D-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 0.001038842 0.001743323 0.000299284 2 6 -0.000953149 0.000352703 0.000586259 3 6 -0.001003801 -0.001126014 0.000521851 4 6 0.002000479 -0.000710961 0.000388908 5 1 -0.000277637 0.000257593 -0.000394335 6 1 -0.000092321 -0.000397781 -0.000389487 7 6 -0.000454993 0.000956315 0.000996492 8 1 -0.000055536 -0.000390264 0.000155492 9 6 0.000441454 -0.000592470 0.000783077 10 1 -0.000247145 0.000202187 0.000094982 11 1 0.000132554 -0.000354977 0.000143730 12 1 -0.000058917 0.000371249 0.000279522 13 6 0.000135286 -0.000325126 -0.000959263 14 1 -0.000153745 -0.000081078 0.000043851 15 1 -0.000152137 -0.000098603 0.000060551 16 6 -0.000123821 0.000182454 -0.001048857 17 1 -0.000292247 -0.000029990 -0.000021833 18 1 -0.000147034 -0.000010152 0.000160835 19 8 -0.000814095 0.000684220 -0.001404889 20 8 -0.000226034 -0.000055611 -0.002188555 21 6 0.000948274 -0.000813628 0.001614799 22 1 0.000265978 0.000266275 0.000435537 23 1 0.000089747 -0.000029664 -0.000157950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002188555 RMS 0.000683500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002036195 RMS 0.000343277 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -5.64D-04 DEPred=-4.50D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 3.4453D+00 8.6470D-01 Trust test= 1.25D+00 RLast= 2.88D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00444 0.00563 0.00778 0.01437 0.01762 Eigenvalues --- 0.01799 0.02142 0.02789 0.03270 0.03755 Eigenvalues --- 0.04138 0.04446 0.04620 0.05026 0.05066 Eigenvalues --- 0.05168 0.05187 0.05722 0.06944 0.06970 Eigenvalues --- 0.07758 0.07772 0.07943 0.07969 0.08410 Eigenvalues --- 0.08789 0.09010 0.09536 0.09881 0.10411 Eigenvalues --- 0.10875 0.11726 0.12073 0.15580 0.15920 Eigenvalues --- 0.16093 0.18864 0.21007 0.22227 0.24942 Eigenvalues --- 0.25668 0.26363 0.27358 0.27620 0.29726 Eigenvalues --- 0.29886 0.31004 0.31410 0.31462 0.31501 Eigenvalues --- 0.31568 0.31581 0.31582 0.31582 0.31590 Eigenvalues --- 0.31629 0.35436 0.37145 0.37274 0.38171 Eigenvalues --- 0.39285 0.45901 0.51716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.66726265D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31840 -0.23231 -0.08609 Iteration 1 RMS(Cart)= 0.02578560 RMS(Int)= 0.00081565 Iteration 2 RMS(Cart)= 0.00091386 RMS(Int)= 0.00038486 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00038486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87170 -0.00137 0.00203 -0.00690 -0.00474 2.86696 R2 2.53791 -0.00204 0.00027 -0.00293 -0.00234 2.53557 R3 2.03713 -0.00007 -0.00005 -0.00028 -0.00033 2.03680 R4 2.93126 -0.00023 0.00082 0.00117 0.00188 2.93314 R5 2.09297 -0.00037 0.00059 -0.00160 -0.00101 2.09197 R6 2.93591 -0.00111 0.00126 -0.00328 -0.00203 2.93388 R7 2.87233 -0.00151 0.00219 -0.00720 -0.00487 2.86747 R8 2.93152 -0.00029 0.00086 0.00126 0.00206 2.93358 R9 2.09297 -0.00038 0.00031 -0.00168 -0.00137 2.09160 R10 2.93493 -0.00093 0.00160 -0.00290 -0.00132 2.93361 R11 2.03695 -0.00005 -0.00029 -0.00019 -0.00048 2.03647 R12 2.08656 0.00009 0.00231 0.00052 0.00283 2.08939 R13 2.94944 -0.00071 -0.00496 -0.00154 -0.00668 2.94276 R14 2.73957 0.00008 -0.00200 -0.00044 -0.00252 2.73705 R15 2.08695 0.00009 0.00068 0.00038 0.00106 2.08801 R16 2.73892 0.00024 0.00011 -0.00235 -0.00211 2.73681 R17 2.09247 -0.00017 0.00007 -0.00090 -0.00083 2.09164 R18 2.08170 0.00010 -0.00126 0.00027 -0.00099 2.08071 R19 2.91957 -0.00070 0.00195 -0.00241 -0.00052 2.91905 R20 2.09271 -0.00029 -0.00012 -0.00153 -0.00164 2.09107 R21 2.08147 0.00018 -0.00117 0.00067 -0.00050 2.08096 R22 2.71378 0.00085 0.00120 0.00258 0.00378 2.71757 R23 2.71805 -0.00032 -0.00057 -0.00428 -0.00501 2.71304 R24 2.07361 0.00053 0.00042 0.00155 0.00197 2.07558 R25 2.07857 0.00017 -0.00071 0.00047 -0.00024 2.07832 A1 2.00117 0.00027 -0.00026 0.00093 0.00057 2.00174 A2 2.07475 0.00026 -0.00156 0.00373 0.00186 2.07662 A3 2.20676 -0.00052 0.00202 -0.00421 -0.00250 2.20426 A4 1.85696 -0.00025 0.00459 -0.00575 -0.00125 1.85570 A5 1.97301 0.00014 -0.00066 0.00113 0.00060 1.97361 A6 1.87476 -0.00001 -0.00399 0.00282 -0.00120 1.87356 A7 1.92871 0.00003 -0.00476 0.00369 -0.00104 1.92767 A8 1.89156 0.00021 0.00038 0.00099 0.00145 1.89302 A9 1.93516 -0.00012 0.00443 -0.00298 0.00139 1.93655 A10 1.85179 -0.00014 0.00482 -0.00313 0.00160 1.85339 A11 1.97395 0.00012 -0.00051 0.00069 0.00029 1.97425 A12 1.87669 -0.00004 -0.00443 0.00269 -0.00178 1.87491 A13 1.92999 -0.00007 -0.00370 0.00189 -0.00181 1.92818 A14 1.89401 0.00016 -0.00005 -0.00056 -0.00049 1.89352 A15 1.93370 -0.00004 0.00384 -0.00164 0.00214 1.93583 A16 2.00025 0.00028 -0.00076 0.00157 0.00073 2.00099 A17 2.20737 -0.00054 0.00264 -0.00463 -0.00232 2.20505 A18 2.07514 0.00026 -0.00164 0.00341 0.00146 2.07661 A19 1.96815 -0.00013 -0.00368 -0.00352 -0.00728 1.96087 A20 1.91519 -0.00013 0.00025 0.00067 0.00100 1.91619 A21 1.89649 0.00024 0.00034 0.00122 0.00198 1.89848 A22 1.98332 0.00012 0.00416 0.00118 0.00539 1.98871 A23 1.86023 -0.00017 -0.00477 -0.00134 -0.00598 1.85425 A24 1.83275 0.00009 0.00406 0.00217 0.00548 1.83823 A25 1.91628 -0.00020 0.00112 -0.00120 -0.00010 1.91618 A26 1.96601 -0.00013 0.00042 -0.00366 -0.00338 1.96263 A27 1.89849 0.00024 -0.00409 0.00478 0.00121 1.89970 A28 1.98455 0.00008 0.00476 -0.00061 0.00422 1.98877 A29 1.83392 0.00011 0.00162 0.00296 0.00394 1.83786 A30 1.85705 -0.00006 -0.00427 -0.00143 -0.00565 1.85140 A31 1.89645 0.00003 -0.00041 0.00113 0.00071 1.89716 A32 1.91760 0.00000 0.00072 -0.00121 -0.00049 1.91710 A33 1.92125 -0.00006 -0.00052 0.00020 -0.00032 1.92093 A34 1.86867 0.00002 0.00009 0.00046 0.00055 1.86922 A35 1.92281 0.00016 -0.00036 0.00149 0.00109 1.92390 A36 1.93601 -0.00014 0.00049 -0.00200 -0.00147 1.93454 A37 1.92009 -0.00009 -0.00077 0.00062 -0.00014 1.91995 A38 1.89792 0.00001 0.00031 0.00041 0.00072 1.89865 A39 1.91654 0.00004 0.00027 -0.00057 -0.00031 1.91623 A40 1.92301 0.00017 -0.00019 0.00126 0.00102 1.92403 A41 1.93621 -0.00014 0.00026 -0.00195 -0.00164 1.93456 A42 1.86907 0.00001 0.00016 0.00025 0.00041 1.86948 A43 1.89458 0.00002 0.00455 0.00608 0.00833 1.90291 A44 1.89129 0.00042 0.00601 0.00825 0.01150 1.90279 A45 1.87066 -0.00033 0.00542 0.00782 0.01110 1.88175 A46 1.88132 0.00018 -0.00176 -0.00132 -0.00262 1.87870 A47 1.90659 -0.00015 -0.00115 -0.00807 -0.00871 1.89788 A48 1.87608 0.00044 -0.00019 0.00137 0.00167 1.87775 A49 1.90787 -0.00023 -0.00209 -0.00114 -0.00272 1.90515 A50 2.01594 0.00005 0.00029 0.00208 0.00232 2.01825 D1 -1.02302 -0.00016 0.00344 -0.00194 0.00150 -1.02153 D2 3.14016 -0.00011 0.00662 -0.00331 0.00328 -3.13974 D3 0.99975 -0.00005 0.00429 -0.00227 0.00199 1.00174 D4 2.15034 -0.00024 0.01996 -0.01614 0.00377 2.15411 D5 0.03035 -0.00019 0.02314 -0.01751 0.00555 0.03590 D6 -2.11007 -0.00013 0.02081 -0.01647 0.00425 -2.10581 D7 0.00318 0.00001 0.00012 -0.00201 -0.00189 0.00130 D8 -3.10662 -0.00010 0.01756 -0.01533 0.00247 -3.10416 D9 3.11019 0.00011 -0.01766 0.01363 -0.00425 3.10594 D10 0.00038 0.00001 -0.00021 0.00030 0.00010 0.00049 D11 -1.27027 -0.00004 -0.00505 0.00649 0.00146 -1.26881 D12 0.95968 -0.00008 -0.00215 0.00588 0.00380 0.96348 D13 2.95460 0.00009 0.00297 0.00948 0.01195 2.96655 D14 0.87776 0.00000 -0.00570 0.00641 0.00078 0.87854 D15 3.10771 -0.00004 -0.00280 0.00579 0.00312 3.11083 D16 -1.18056 0.00013 0.00232 0.00939 0.01127 -1.16929 D17 3.00148 0.00000 -0.00292 0.00566 0.00279 3.00427 D18 -1.05175 -0.00004 -0.00003 0.00504 0.00512 -1.04663 D19 0.94317 0.00013 0.00510 0.00865 0.01327 0.95644 D20 -0.95694 0.00028 -0.00334 0.00473 0.00137 -0.95557 D21 -3.06443 0.00012 -0.00283 0.00254 -0.00025 -3.06468 D22 1.17886 0.00008 -0.00335 0.00232 -0.00099 1.17787 D23 1.04284 0.00009 0.00019 -0.00004 0.00002 1.04286 D24 -1.06465 -0.00007 0.00071 -0.00223 -0.00160 -1.06625 D25 -3.10454 -0.00011 0.00019 -0.00245 -0.00233 -3.10687 D26 -3.12059 0.00019 -0.00271 0.00332 0.00054 -3.12004 D27 1.05511 0.00003 -0.00219 0.00113 -0.00107 1.05403 D28 -0.98479 -0.00002 -0.00271 0.00091 -0.00181 -0.98659 D29 1.02221 0.00019 -0.00427 0.00363 -0.00062 1.02159 D30 -2.14858 0.00027 -0.02051 0.01571 -0.00470 -2.15328 D31 3.14087 0.00009 -0.00590 0.00427 -0.00161 3.13926 D32 -0.02992 0.00017 -0.02214 0.01635 -0.00570 -0.03561 D33 -1.00177 0.00010 -0.00455 0.00454 0.00002 -1.00176 D34 2.11063 0.00018 -0.02078 0.01662 -0.00407 2.10656 D35 -0.97852 0.00015 0.00325 0.00291 0.00611 -0.97241 D36 1.25230 -0.00001 0.01075 -0.00172 0.00903 1.26133 D37 -2.97652 0.00000 0.00296 -0.00260 0.00080 -2.97572 D38 -3.12518 0.00013 0.00295 0.00295 0.00581 -3.11937 D39 -0.89436 -0.00003 0.01045 -0.00168 0.00872 -0.88563 D40 1.16001 -0.00003 0.00266 -0.00256 0.00049 1.16050 D41 1.03371 0.00012 0.00054 0.00417 0.00462 1.03833 D42 -3.01866 -0.00004 0.00804 -0.00046 0.00754 -3.01112 D43 -0.96429 -0.00004 0.00025 -0.00134 -0.00070 -0.96498 D44 3.05425 -0.00010 0.00361 0.00007 0.00365 3.05790 D45 -1.18979 -0.00005 0.00389 0.00059 0.00444 -1.18535 D46 0.94723 -0.00027 0.00464 -0.00259 0.00206 0.94929 D47 1.05828 0.00000 0.00026 0.00263 0.00295 1.06123 D48 3.09743 0.00005 0.00053 0.00315 0.00373 3.10116 D49 -1.04874 -0.00017 0.00128 -0.00003 0.00135 -1.04739 D50 -1.06375 0.00001 0.00248 0.00168 0.00418 -1.05957 D51 0.97540 0.00005 0.00276 0.00220 0.00497 0.98037 D52 3.11242 -0.00017 0.00351 -0.00098 0.00259 3.11501 D53 0.01322 -0.00009 -0.00078 -0.00631 -0.00708 0.00614 D54 -2.20726 0.00019 -0.00586 0.00008 -0.00577 -2.21303 D55 2.05214 0.00015 -0.00413 0.00029 -0.00358 2.04857 D56 2.23471 -0.00027 -0.00226 -0.00955 -0.01181 2.22289 D57 0.01423 0.00001 -0.00735 -0.00316 -0.01050 0.00372 D58 -2.00956 -0.00003 -0.00562 -0.00296 -0.00831 -2.01787 D59 -2.02222 -0.00036 -0.00343 -0.00922 -0.01284 -2.03505 D60 2.04049 -0.00008 -0.00851 -0.00283 -0.01153 2.02896 D61 0.01671 -0.00011 -0.00678 -0.00262 -0.00933 0.00737 D62 -2.31420 0.00034 0.02490 0.03238 0.05770 -2.25649 D63 1.84342 0.00046 0.03198 0.03667 0.06873 1.91215 D64 -0.26598 0.00036 0.02742 0.03486 0.06268 -0.20329 D65 2.29010 -0.00038 -0.01640 -0.02900 -0.04571 2.24439 D66 0.23905 -0.00032 -0.01659 -0.03146 -0.04826 0.19079 D67 -1.87081 -0.00044 -0.02082 -0.03155 -0.05232 -1.92313 D68 0.00715 0.00001 -0.00077 -0.00190 -0.00268 0.00447 D69 2.09948 0.00007 -0.00100 -0.00020 -0.00123 2.09825 D70 -2.11698 0.00011 -0.00077 -0.00030 -0.00110 -2.11808 D71 -2.08395 -0.00009 0.00030 -0.00437 -0.00405 -2.08800 D72 0.00838 -0.00003 0.00007 -0.00266 -0.00260 0.00578 D73 2.07510 0.00001 0.00031 -0.00277 -0.00247 2.07263 D74 2.13326 -0.00013 0.00011 -0.00463 -0.00449 2.12877 D75 -2.05760 -0.00006 -0.00012 -0.00293 -0.00304 -2.06064 D76 0.00913 -0.00002 0.00012 -0.00303 -0.00292 0.00621 D77 -0.41308 0.00069 0.03484 0.05439 0.08930 -0.32379 D78 -2.42795 0.00024 0.03321 0.04952 0.08306 -2.34490 D79 1.65218 0.00015 0.03479 0.05308 0.08755 1.73973 D80 0.42417 -0.00070 -0.03941 -0.05588 -0.09538 0.32880 D81 2.44253 -0.00043 -0.03887 -0.05284 -0.09200 2.35053 D82 -1.64026 -0.00022 -0.04001 -0.05008 -0.08978 -1.73004 Item Value Threshold Converged? Maximum Force 0.002036 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.171984 0.001800 NO RMS Displacement 0.025769 0.001200 NO Predicted change in Energy=-2.219668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053515 0.829757 -0.105717 2 6 0 0.451385 0.639382 -0.132450 3 6 0 -0.333179 3.125788 -0.207604 4 6 0 -1.457438 2.108725 -0.143446 5 1 0 -1.688353 -0.037771 -0.027656 6 1 0 -2.475941 2.458260 -0.100904 7 6 0 0.952702 1.309205 -1.439808 8 1 0 0.687639 0.724657 -2.340100 9 6 0 0.479857 2.792164 -1.487276 10 1 0 -0.060623 3.061178 -2.412680 11 1 0 -0.694520 4.171467 -0.240095 12 1 0 0.754782 -0.424823 -0.102212 13 6 0 0.576360 2.891905 1.028510 14 1 0 1.451897 3.565320 0.957353 15 1 0 0.034113 3.161969 1.947955 16 6 0 1.038083 1.418579 1.075449 17 1 0 2.142389 1.361985 1.033563 18 1 0 0.724505 0.939491 2.016076 19 8 0 1.694572 3.580783 -1.488597 20 8 0 2.399463 1.369628 -1.407521 21 6 0 2.818566 2.710193 -1.704857 22 1 0 3.595951 2.983635 -0.978724 23 1 0 3.113365 2.769912 -2.762727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517130 0.000000 3 C 2.408532 2.608333 0.000000 4 C 1.341766 2.408879 1.517397 0.000000 5 H 1.077830 2.246775 3.446300 2.161983 0.000000 6 H 2.162254 3.446527 2.246867 1.077651 2.618364 7 C 2.456537 1.552149 2.543971 2.851063 3.283852 8 H 2.834630 2.221893 3.369724 3.367832 3.402063 9 C 2.847977 2.543783 1.552383 2.454808 3.852292 10 H 3.359636 3.365516 2.222797 2.829785 4.235721 11 H 3.363624 3.714877 1.106828 2.201430 4.330187 12 H 2.200891 1.107022 3.715051 3.363701 2.474728 13 C 2.862764 2.537184 1.552398 2.474508 3.850638 14 H 3.858823 3.278689 2.176420 3.434772 4.879926 15 H 3.292373 3.296308 2.186926 2.776330 4.136214 16 C 2.473186 1.552540 2.537941 2.861754 3.281959 17 H 3.434389 2.177437 3.283280 3.860275 4.214272 18 H 2.770452 2.186509 3.292923 3.285045 3.309648 19 O 4.127043 3.469364 2.441257 3.729820 5.164539 20 O 3.729505 2.440097 3.462835 4.125510 4.538176 21 C 4.591982 3.516285 3.513969 4.591729 5.538648 22 H 5.197967 4.012480 4.006606 5.196143 6.160949 23 H 5.309123 4.306234 4.305109 5.309430 6.198402 6 7 8 9 10 6 H 0.000000 7 C 3.855980 0.000000 8 H 4.245894 1.105658 0.000000 9 C 3.281808 1.557242 2.246123 0.000000 10 H 3.397290 2.245599 2.454485 1.104926 0.000000 11 H 2.475463 3.513573 4.266250 2.199341 2.520852 12 H 4.330097 2.198906 2.516734 3.513259 4.260910 13 C 3.283317 2.956208 4.007104 2.519611 3.503740 14 H 4.215851 3.329509 4.418897 2.742051 3.728136 15 H 3.315631 3.969066 4.975440 3.483713 4.362829 16 C 3.848781 2.519081 3.502901 2.960728 4.009031 17 H 4.880349 2.745124 3.728818 3.341264 4.429120 18 H 4.126878 3.483087 4.361626 3.970607 4.973114 19 O 4.536400 2.390151 3.145859 1.448259 2.050519 20 O 5.163519 1.448382 2.053298 2.390576 3.150192 21 C 5.537864 2.348290 2.981063 2.350238 2.985621 22 H 6.157472 3.162765 3.926144 3.163119 3.928457 23 H 6.198610 2.924422 3.200910 2.926198 3.206488 11 12 13 14 15 11 H 0.000000 12 H 4.821346 0.000000 13 C 2.204944 3.508710 0.000000 14 H 2.531482 4.186871 1.106850 0.000000 15 H 2.517450 4.193761 1.101066 1.775977 0.000000 16 C 3.508698 2.205737 1.544694 2.189448 2.192859 17 H 4.190877 2.531426 2.189320 2.310254 2.919055 18 H 4.189225 2.519805 2.192978 2.923178 2.328237 19 O 2.759606 4.341676 2.839151 2.458007 3.839586 20 O 4.334272 2.762039 3.402246 3.363268 4.479574 21 C 4.077085 4.081176 3.540028 3.112296 4.615226 22 H 4.512722 4.523063 3.627028 2.946815 4.613452 23 H 4.777868 4.779914 4.563415 4.151162 5.641456 16 17 18 19 20 16 C 0.000000 17 H 1.106548 0.000000 18 H 1.101198 1.776015 0.000000 19 O 3.417665 3.388937 4.494461 0.000000 20 O 2.832117 2.454594 3.835560 2.322208 0.000000 21 C 3.545205 3.126311 4.622317 1.438075 1.435677 22 H 3.634792 2.965112 4.625209 2.057133 2.054378 23 H 4.567766 4.163757 5.647482 2.072171 2.075340 21 22 23 21 C 0.000000 22 H 1.098347 0.000000 23 H 1.099801 1.860439 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 -2.016663 -0.662542 -0.716266 2 6 0 -0.811759 -1.303211 -0.053368 3 6 0 -0.806781 1.305044 -0.033759 4 6 0 -2.014871 0.679180 -0.705553 5 1 0 -2.792438 -1.296361 -1.113964 6 1 0 -2.788556 1.321911 -1.092388 7 6 0 0.435493 -0.774491 -0.810984 8 1 0 0.534946 -1.218674 -1.818600 9 6 0 0.435778 0.782735 -0.803909 10 1 0 0.531583 1.235782 -1.807120 11 1 0 -0.830055 2.411602 -0.041310 12 1 0 -0.839559 -2.409588 -0.078942 13 6 0 -0.749551 0.761846 1.419376 14 1 0 0.172933 1.137098 1.902413 15 1 0 -1.600374 1.153180 1.998431 16 6 0 -0.756344 -0.782793 1.408301 17 1 0 0.159686 -1.173089 1.891007 18 1 0 -1.614269 -1.174912 1.976495 19 8 0 1.629861 1.161421 -0.077124 20 8 0 1.624043 -1.160779 -0.078902 21 6 0 2.451124 -0.003375 0.114803 22 1 0 2.785838 -0.005970 1.160903 23 1 0 3.250475 -0.000487 -0.640573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0261319 1.1706472 1.0600241 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 388.5602235448 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003150 -0.001551 -0.000915 Ang= 0.42 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) = -0.112177582799 A.U. after 12 cycles NFock= 11 Conv=0.50D-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 -0.000007580 0.000054487 0.000420708 2 6 -0.000175137 0.000159000 0.000237296 3 6 -0.000207634 -0.000498553 0.000060745 4 6 0.000296494 0.000103468 0.000494961 5 1 -0.000331191 -0.000091763 -0.000494746 6 1 -0.000384016 -0.000157818 -0.000508056 7 6 -0.000206102 -0.000387909 0.000397297 8 1 0.000140776 0.000233974 0.000236853 9 6 0.000433742 0.000327602 0.000570567 10 1 -0.000146478 -0.000038455 0.000052397 11 1 0.000103911 0.000093316 0.000278559 12 1 0.000148906 0.000077683 0.000351369 13 6 0.000445278 -0.000101656 -0.000793457 14 1 -0.000051634 0.000033626 0.000102968 15 1 -0.000262611 0.000128050 0.000385092 16 6 0.000121860 0.000289294 -0.000782772 17 1 0.000052573 -0.000082803 0.000040657 18 1 -0.000095303 -0.000195997 0.000399999 19 8 -0.000196687 -0.000265611 -0.001287614 20 8 -0.000567860 -0.000806284 -0.001559259 21 6 0.000264617 0.001149965 0.001548104 22 1 0.000364689 0.000171643 0.000059664 23 1 0.000259385 -0.000195259 -0.000211335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001559259 RMS 0.000456737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744764 RMS 0.000183133 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -3.03D-04 DEPred=-2.22D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 3.4453D+00 7.9476D-01 Trust test= 1.36D+00 RLast= 2.65D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00195 0.00561 0.00780 0.01439 0.01759 Eigenvalues --- 0.01858 0.02157 0.02842 0.03273 0.03750 Eigenvalues --- 0.04132 0.04446 0.04620 0.05031 0.05078 Eigenvalues --- 0.05171 0.05185 0.05691 0.06811 0.06972 Eigenvalues --- 0.07768 0.07902 0.07951 0.07962 0.08446 Eigenvalues --- 0.08831 0.08955 0.09520 0.09976 0.10648 Eigenvalues --- 0.10930 0.11779 0.12098 0.15521 0.15917 Eigenvalues --- 0.16126 0.18856 0.21229 0.22360 0.24984 Eigenvalues --- 0.25852 0.26348 0.27443 0.28230 0.29709 Eigenvalues --- 0.30043 0.31034 0.31423 0.31462 0.31544 Eigenvalues --- 0.31576 0.31582 0.31582 0.31584 0.31594 Eigenvalues --- 0.32379 0.35927 0.37295 0.37363 0.38348 Eigenvalues --- 0.39582 0.45907 0.52841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.05596890D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97254 -0.65944 -0.38991 0.07681 Iteration 1 RMS(Cart)= 0.03896264 RMS(Int)= 0.00191914 Iteration 2 RMS(Cart)= 0.00213708 RMS(Int)= 0.00092655 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00092655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86696 0.00021 -0.00081 0.00102 0.00040 2.86736 R2 2.53557 -0.00015 -0.00222 0.00335 0.00159 2.53716 R3 2.03680 0.00023 0.00007 0.00101 0.00108 2.03789 R4 2.93314 0.00015 0.00243 0.00290 0.00517 2.93830 R5 2.09197 -0.00002 -0.00052 0.00010 -0.00042 2.09155 R6 2.93388 -0.00022 -0.00083 0.00046 -0.00042 2.93346 R7 2.86747 0.00010 -0.00160 0.00129 -0.00011 2.86736 R8 2.93358 0.00005 0.00360 0.00132 0.00485 2.93843 R9 2.09160 0.00005 -0.00103 0.00054 -0.00049 2.09111 R10 2.93361 -0.00017 0.00007 0.00012 0.00015 2.93376 R11 2.03647 0.00029 -0.00020 0.00137 0.00116 2.03763 R12 2.08939 -0.00035 0.00412 -0.00214 0.00198 2.09137 R13 2.94276 0.00001 -0.00687 0.00000 -0.00691 2.93585 R14 2.73705 0.00001 -0.00339 -0.00030 -0.00377 2.73328 R15 2.08801 0.00002 0.00172 -0.00028 0.00143 2.08944 R16 2.73681 0.00012 -0.00280 -0.00117 -0.00373 2.73308 R17 2.09164 -0.00003 -0.00078 -0.00008 -0.00086 2.09078 R18 2.08071 0.00048 -0.00133 0.00222 0.00089 2.08161 R19 2.91905 0.00002 0.00080 0.00000 0.00069 2.91973 R20 2.09107 0.00006 -0.00187 0.00069 -0.00119 2.08988 R21 2.08096 0.00045 -0.00071 0.00188 0.00117 2.08213 R22 2.71757 -0.00008 0.00730 -0.00684 0.00033 2.71790 R23 2.71304 0.00074 -0.00674 0.00346 -0.00363 2.70941 R24 2.07558 0.00034 0.00193 0.00139 0.00332 2.07890 R25 2.07832 0.00026 -0.00054 0.00131 0.00078 2.07910 A1 2.00174 -0.00006 0.00061 -0.00130 -0.00073 2.00101 A2 2.07662 0.00025 0.00284 0.00054 0.00360 2.08022 A3 2.20426 -0.00019 -0.00397 0.00109 -0.00266 2.20160 A4 1.85570 -0.00013 -0.00066 -0.00263 -0.00364 1.85206 A5 1.97361 -0.00001 0.00199 0.00008 0.00227 1.97588 A6 1.87356 0.00022 -0.00129 0.00355 0.00229 1.87585 A7 1.92767 0.00009 -0.00276 0.00230 -0.00031 1.92736 A8 1.89302 -0.00007 0.00045 0.00029 0.00085 1.89387 A9 1.93655 -0.00010 0.00218 -0.00352 -0.00150 1.93505 A10 1.85339 -0.00006 0.00308 -0.00248 0.00026 1.85365 A11 1.97425 -0.00003 0.00125 -0.00007 0.00139 1.97564 A12 1.87491 0.00020 -0.00228 0.00330 0.00102 1.87593 A13 1.92818 0.00003 -0.00311 0.00180 -0.00121 1.92697 A14 1.89352 -0.00007 -0.00196 0.00084 -0.00095 1.89257 A15 1.93583 -0.00007 0.00290 -0.00326 -0.00052 1.93531 A16 2.00099 0.00003 0.00052 -0.00052 -0.00002 2.00097 A17 2.20505 -0.00027 -0.00335 0.00019 -0.00294 2.20211 A18 2.07661 0.00025 0.00225 0.00068 0.00315 2.07975 A19 1.96087 0.00004 -0.00977 0.00317 -0.00681 1.95406 A20 1.91619 -0.00001 0.00151 -0.00052 0.00117 1.91736 A21 1.89848 0.00022 0.00140 0.00428 0.00668 1.90515 A22 1.98871 -0.00003 0.00780 -0.00306 0.00493 1.99365 A23 1.85425 -0.00012 -0.00754 -0.00302 -0.01012 1.84412 A24 1.83823 -0.00010 0.00734 -0.00079 0.00477 1.84300 A25 1.91618 -0.00005 0.00019 -0.00016 0.00003 1.91621 A26 1.96263 -0.00007 -0.00397 -0.00086 -0.00499 1.95764 A27 1.89970 0.00023 0.00020 0.00472 0.00617 1.90587 A28 1.98877 -0.00001 0.00620 -0.00320 0.00330 1.99207 A29 1.83786 0.00003 0.00478 0.00165 0.00478 1.84265 A30 1.85140 -0.00010 -0.00729 -0.00157 -0.00863 1.84277 A31 1.89716 0.00002 0.00084 0.00081 0.00161 1.89877 A32 1.91710 -0.00002 -0.00035 -0.00054 -0.00093 1.91618 A33 1.92093 0.00000 -0.00021 -0.00044 -0.00053 1.92040 A34 1.86922 -0.00003 0.00043 -0.00126 -0.00080 1.86841 A35 1.92390 0.00008 0.00108 0.00106 0.00201 1.92591 A36 1.93454 -0.00005 -0.00174 0.00036 -0.00131 1.93323 A37 1.91995 0.00001 -0.00008 0.00021 0.00024 1.92018 A38 1.89865 0.00000 0.00113 -0.00005 0.00105 1.89970 A39 1.91623 -0.00001 -0.00033 -0.00006 -0.00043 1.91580 A40 1.92403 0.00008 0.00112 0.00095 0.00193 1.92596 A41 1.93456 -0.00005 -0.00207 0.00033 -0.00165 1.93291 A42 1.86948 -0.00003 0.00029 -0.00143 -0.00111 1.86837 A43 1.90291 0.00038 0.00939 0.00657 0.01004 1.91295 A44 1.90279 0.00031 0.01375 0.00509 0.01223 1.91503 A45 1.88175 -0.00041 0.01425 0.00290 0.01187 1.89362 A46 1.87870 0.00037 -0.00459 0.00505 0.00160 1.88029 A47 1.89788 0.00009 -0.01117 -0.00043 -0.01040 1.88748 A48 1.87775 0.00046 0.00119 0.00383 0.00618 1.88394 A49 1.90515 -0.00035 -0.00178 -0.00739 -0.00788 1.89727 A50 2.01825 -0.00017 0.00335 -0.00335 -0.00010 2.01815 D1 -1.02153 -0.00011 0.00210 -0.00287 -0.00086 -1.02239 D2 -3.13974 -0.00013 0.00479 -0.00400 0.00062 -3.13912 D3 1.00174 -0.00015 0.00164 -0.00212 -0.00058 1.00116 D4 2.15411 -0.00023 0.00479 -0.01288 -0.00803 2.14607 D5 0.03590 -0.00025 0.00748 -0.01401 -0.00655 0.02935 D6 -2.10581 -0.00027 0.00433 -0.01213 -0.00775 -2.11356 D7 0.00130 0.00001 -0.00147 0.00012 -0.00134 -0.00004 D8 -3.10416 -0.00015 0.00274 -0.01123 -0.00854 -3.11270 D9 3.10594 0.00015 -0.00449 0.01097 0.00656 3.11250 D10 0.00049 -0.00001 -0.00028 -0.00037 -0.00064 -0.00016 D11 -1.26881 0.00016 -0.00008 0.00541 0.00532 -1.26348 D12 0.96348 0.00014 0.00395 0.00338 0.00754 0.97102 D13 2.96655 0.00015 0.01426 0.00452 0.01761 2.98417 D14 0.87854 0.00012 0.00027 0.00520 0.00560 0.88414 D15 3.11083 0.00011 0.00430 0.00317 0.00782 3.11865 D16 -1.16929 0.00011 0.01462 0.00432 0.01790 -1.15139 D17 3.00427 0.00001 0.00152 0.00248 0.00411 3.00837 D18 -1.04663 -0.00001 0.00555 0.00045 0.00632 -1.04031 D19 0.95644 -0.00001 0.01586 0.00159 0.01640 0.97284 D20 -0.95557 0.00013 0.00202 0.00132 0.00334 -0.95223 D21 -3.06468 0.00002 -0.00002 0.00006 0.00017 -3.06451 D22 1.17787 0.00007 -0.00083 0.00184 0.00115 1.17902 D23 1.04286 0.00005 0.00080 0.00022 0.00069 1.04355 D24 -1.06625 -0.00005 -0.00124 -0.00104 -0.00249 -1.06873 D25 -3.10687 -0.00001 -0.00206 0.00074 -0.00151 -3.10838 D26 -3.12004 0.00005 -0.00094 0.00106 -0.00008 -3.12012 D27 1.05403 -0.00005 -0.00298 -0.00020 -0.00325 1.05078 D28 -0.98659 -0.00001 -0.00379 0.00158 -0.00227 -0.98886 D29 1.02159 0.00013 -0.00240 0.00279 0.00052 1.02211 D30 -2.15328 0.00026 -0.00615 0.01323 0.00705 -2.14623 D31 3.13926 0.00011 -0.00344 0.00330 0.00004 3.13929 D32 -0.03561 0.00024 -0.00720 0.01374 0.00657 -0.02904 D33 -1.00176 0.00014 -0.00055 0.00147 0.00100 -1.00075 D34 2.10656 0.00028 -0.00430 0.01191 0.00753 2.11409 D35 -0.97241 -0.00005 0.00787 -0.00252 0.00518 -0.96723 D36 1.26133 -0.00017 0.01325 -0.00758 0.00571 1.26704 D37 -2.97572 -0.00019 0.00196 -0.00701 -0.00399 -2.97972 D38 -3.11937 0.00000 0.00624 -0.00192 0.00403 -3.11534 D39 -0.88563 -0.00012 0.01162 -0.00698 0.00456 -0.88107 D40 1.16050 -0.00014 0.00033 -0.00641 -0.00515 1.15535 D41 1.03833 0.00011 0.00588 0.00045 0.00604 1.04437 D42 -3.01112 0.00000 0.01126 -0.00462 0.00657 -3.00455 D43 -0.96498 -0.00002 -0.00003 -0.00404 -0.00314 -0.96812 D44 3.05790 -0.00001 0.00482 0.00070 0.00541 3.06331 D45 -1.18535 -0.00004 0.00563 -0.00065 0.00485 -1.18050 D46 0.94929 -0.00011 0.00309 -0.00084 0.00225 0.95154 D47 1.06123 -0.00001 0.00339 0.00149 0.00506 1.06629 D48 3.10116 -0.00004 0.00420 0.00014 0.00450 3.10566 D49 -1.04739 -0.00011 0.00166 -0.00006 0.00190 -1.04549 D50 -1.05957 0.00005 0.00668 0.00075 0.00750 -1.05207 D51 0.98037 0.00002 0.00749 -0.00060 0.00694 0.98731 D52 3.11501 -0.00006 0.00495 -0.00079 0.00434 3.11935 D53 0.00614 -0.00007 -0.00849 -0.00032 -0.00881 -0.00267 D54 -2.21303 0.00009 -0.00822 0.00349 -0.00470 -2.21773 D55 2.04857 0.00019 -0.00558 0.00602 0.00106 2.04962 D56 2.22289 -0.00005 -0.01427 0.00112 -0.01314 2.20975 D57 0.00372 0.00011 -0.01400 0.00493 -0.00903 -0.00531 D58 -2.01787 0.00021 -0.01136 0.00746 -0.00328 -2.02114 D59 -2.03505 -0.00027 -0.01481 -0.00464 -0.01984 -2.05490 D60 2.02896 -0.00012 -0.01454 -0.00083 -0.01573 2.01323 D61 0.00737 -0.00001 -0.01190 0.00170 -0.00998 -0.00261 D62 -2.25649 0.00029 0.06894 0.02238 0.09202 -2.16448 D63 1.91215 0.00019 0.08420 0.01800 0.10229 2.01444 D64 -0.20329 0.00033 0.07521 0.02344 0.09924 -0.10406 D65 2.24439 -0.00018 -0.05445 -0.02238 -0.07720 2.16719 D66 0.19079 -0.00024 -0.05728 -0.02536 -0.08285 0.10795 D67 -1.92313 -0.00020 -0.06325 -0.02173 -0.08475 -2.00788 D68 0.00447 -0.00001 -0.00352 -0.00051 -0.00405 0.00043 D69 2.09825 0.00005 -0.00147 0.00016 -0.00137 2.09688 D70 -2.11808 0.00003 -0.00168 -0.00080 -0.00257 -2.12065 D71 -2.08800 -0.00008 -0.00512 -0.00191 -0.00699 -2.09499 D72 0.00578 -0.00002 -0.00307 -0.00124 -0.00431 0.00147 D73 2.07263 -0.00004 -0.00328 -0.00220 -0.00551 2.06712 D74 2.12877 -0.00007 -0.00526 -0.00125 -0.00644 2.12233 D75 -2.06064 -0.00001 -0.00320 -0.00058 -0.00376 -2.06440 D76 0.00621 -0.00002 -0.00342 -0.00154 -0.00496 0.00125 D77 -0.32379 0.00058 0.10623 0.04128 0.14763 -0.17616 D78 -2.34490 0.00006 0.09992 0.03275 0.13341 -2.21148 D79 1.73973 -0.00002 0.10607 0.03388 0.13911 1.87884 D80 0.32880 -0.00058 -0.11395 -0.04016 -0.15430 0.17449 D81 2.35053 -0.00012 -0.11152 -0.03083 -0.14305 2.20748 D82 -1.73004 -0.00026 -0.10769 -0.03723 -0.14421 -1.87425 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.247069 0.001800 NO RMS Displacement 0.038930 0.001200 NO Predicted change in Energy=-2.169451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051511 0.829056 -0.091060 2 6 0 0.453321 0.640392 -0.138063 3 6 0 -0.334295 3.125670 -0.214457 4 6 0 -1.456959 2.108377 -0.130412 5 1 0 -1.687763 -0.037468 -0.005785 6 1 0 -2.477067 2.454433 -0.082600 7 6 0 0.930502 1.304845 -1.460356 8 1 0 0.643359 0.711027 -2.349021 9 6 0 0.463505 2.785901 -1.505171 10 1 0 -0.091380 3.057471 -2.422173 11 1 0 -0.695133 4.171219 -0.247883 12 1 0 0.760869 -0.422360 -0.106823 13 6 0 0.593024 2.899093 1.009852 14 1 0 1.464184 3.576121 0.927239 15 1 0 0.060845 3.168978 1.935776 16 6 0 1.059289 1.426772 1.055295 17 1 0 2.162238 1.370685 0.996860 18 1 0 0.761492 0.952141 2.004000 19 8 0 1.675491 3.574469 -1.536567 20 8 0 2.376054 1.352360 -1.472959 21 6 0 2.814101 2.704582 -1.660750 22 1 0 3.513620 2.950167 -0.847981 23 1 0 3.214273 2.807458 -2.680429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517340 0.000000 3 C 2.409162 2.608214 0.000000 4 C 1.342609 2.409192 1.517341 0.000000 5 H 1.078403 2.249718 3.446863 2.161817 0.000000 6 H 2.161974 3.446881 2.249315 1.078268 2.615047 7 C 2.455549 1.554882 2.543104 2.848576 3.282209 8 H 2.825757 2.220234 3.367888 3.359487 3.388972 9 C 2.850303 2.544071 1.554951 2.457069 3.853250 10 H 3.364784 3.369886 2.222086 2.831564 4.238634 11 H 3.364766 3.714531 1.106569 2.202157 4.330933 12 H 2.202501 1.106799 3.714766 3.365107 2.480756 13 C 2.863835 2.537509 1.552478 2.475452 3.854465 14 H 3.861608 3.282562 2.177361 3.435982 4.885011 15 H 3.289473 3.293719 2.186667 2.774479 4.136252 16 C 2.475252 1.552319 2.537834 2.863912 3.288797 17 H 3.435857 2.177562 3.283282 3.861803 4.220273 18 H 2.773338 2.186456 3.293407 3.288483 3.319249 19 O 4.130777 3.472509 2.447168 3.733489 5.167288 20 O 3.732518 2.446579 3.474831 4.131100 4.538594 21 C 4.574328 3.486078 3.490197 4.575953 5.524901 22 H 5.090428 3.899291 3.903665 5.092167 6.057198 23 H 5.368036 4.333897 4.332968 5.367654 6.267159 6 7 8 9 10 6 H 0.000000 7 C 3.851141 0.000000 8 H 4.232398 1.106705 0.000000 9 C 3.283375 1.553583 2.247117 0.000000 10 H 3.395403 2.245224 2.459877 1.105685 0.000000 11 H 2.479913 3.511250 4.263716 2.200528 2.516444 12 H 4.331369 2.200923 2.515119 3.512370 4.265723 13 C 3.288865 2.959298 4.009014 2.520898 3.503182 14 H 4.220358 3.338280 4.429040 2.746347 3.729254 15 H 3.320454 3.970516 4.973965 3.485541 4.362031 16 C 3.854440 2.521894 3.503520 2.959422 4.009489 17 H 4.884967 2.749439 3.733237 3.338966 4.428750 18 H 4.135099 3.486363 4.361294 3.970612 4.975019 19 O 4.540071 2.389981 3.150346 1.446283 2.042894 20 O 5.167248 1.446388 2.044755 2.390381 3.145893 21 C 5.527168 2.355284 3.026565 2.357141 3.024254 22 H 6.059694 3.123233 3.937672 3.124433 3.935177 23 H 6.266155 2.993666 3.333835 2.991391 3.325139 11 12 13 14 15 11 H 0.000000 12 H 4.820872 0.000000 13 C 2.204438 3.508160 0.000000 14 H 2.529367 4.189485 1.106396 0.000000 15 H 2.518800 4.190459 1.101538 1.775463 0.000000 16 C 3.508313 2.204283 1.545056 2.190899 2.192582 17 H 4.190101 2.529222 2.190579 2.314319 2.920834 18 H 4.189892 2.518894 2.192564 2.922064 2.325924 19 O 2.763453 4.342274 2.848177 2.472851 3.850800 20 O 4.344994 2.761300 3.425775 3.396700 4.503306 21 C 4.057331 4.050705 3.478956 3.046234 4.553139 22 H 4.423198 4.415981 3.461796 2.782698 4.440589 23 H 4.802143 4.803578 4.527418 4.082759 5.602155 16 17 18 19 20 16 C 0.000000 17 H 1.105919 0.000000 18 H 1.101816 1.775275 0.000000 19 O 3.421996 3.392910 4.499735 0.000000 20 O 2.851574 2.479124 3.854378 2.330795 0.000000 21 C 3.476933 3.044190 4.551335 1.438248 1.433756 22 H 3.459325 2.779286 4.438481 2.059762 2.058553 23 H 4.528342 4.085773 5.603768 2.065085 2.068310 21 22 23 21 C 0.000000 22 H 1.100106 0.000000 23 H 1.100212 1.862213 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 -2.021840 -0.674195 -0.689611 2 6 0 -0.806050 -1.304304 -0.036053 3 6 0 -0.808935 1.303903 -0.041497 4 6 0 -2.023324 0.668410 -0.692444 5 1 0 -2.800089 -1.311914 -1.077677 6 1 0 -2.802534 1.303126 -1.083123 7 6 0 0.428033 -0.776808 -0.821195 8 1 0 0.504007 -1.231915 -1.827128 9 6 0 0.427896 0.776775 -0.822686 10 1 0 0.509111 1.227956 -1.828856 11 1 0 -0.833741 2.410053 -0.059144 12 1 0 -0.828138 -2.410805 -0.049087 13 6 0 -0.730864 0.775246 1.416109 14 1 0 0.193034 1.161718 1.886388 15 1 0 -1.578749 1.166277 2.000550 16 6 0 -0.729523 -0.769806 1.419333 17 1 0 0.193935 -1.152593 1.892364 18 1 0 -1.577777 -1.159644 2.004559 19 8 0 1.632946 1.165897 -0.123992 20 8 0 1.634938 -1.164897 -0.124916 21 6 0 2.421229 -0.001710 0.165596 22 1 0 2.638560 -0.000252 1.244020 23 1 0 3.299577 0.004930 -0.496919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0180712 1.1741070 1.0638620 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 388.6279742080 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003897 -0.002474 -0.000950 Ang= 0.54 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) = -0.112519291829 A.U. after 12 cycles NFock= 11 Conv=0.96D-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 -0.000072727 0.000824858 0.000257768 2 6 -0.000347442 0.000856211 -0.000145752 3 6 0.000344573 -0.000896028 -0.000151033 4 6 0.000586581 -0.000664018 0.000214683 5 1 0.000114106 0.000036772 -0.000319948 6 1 0.000044598 -0.000003365 -0.000308841 7 6 -0.000132346 -0.001806730 0.000890842 8 1 0.000210740 0.000569227 0.000212307 9 6 -0.000634496 0.001158354 0.001012315 10 1 -0.000037464 -0.000163847 0.000030195 11 1 -0.000008241 0.000088908 0.000253515 12 1 0.000007021 0.000047346 0.000221399 13 6 0.000158668 -0.000382064 -0.000802754 14 1 -0.000082931 0.000033874 0.000105097 15 1 -0.000170804 0.000137915 0.000275663 16 6 -0.000303445 0.000412653 -0.000721520 17 1 0.000123701 -0.000102291 0.000062178 18 1 -0.000021824 -0.000155188 0.000206788 19 8 -0.000335001 -0.000527916 -0.001170414 20 8 -0.000801301 -0.001551376 -0.001274058 21 6 0.000756041 0.002449517 0.001615288 22 1 0.000175914 -0.000067235 -0.000379018 23 1 0.000426081 -0.000295576 -0.000084700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002449517 RMS 0.000647573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001724979 RMS 0.000254623 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -3.42D-04 DEPred=-2.17D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 3.4453D+00 1.2637D+00 Trust test= 1.58D+00 RLast= 4.21D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00561 0.00784 0.01440 0.01754 Eigenvalues --- 0.01891 0.02183 0.02832 0.03277 0.03744 Eigenvalues --- 0.04128 0.04452 0.04643 0.05037 0.05071 Eigenvalues --- 0.05170 0.05180 0.05662 0.06727 0.06981 Eigenvalues --- 0.07775 0.07898 0.07954 0.07960 0.08392 Eigenvalues --- 0.08815 0.08937 0.09534 0.09962 0.10762 Eigenvalues --- 0.10921 0.11858 0.12064 0.15725 0.15954 Eigenvalues --- 0.16158 0.18845 0.21331 0.22572 0.24997 Eigenvalues --- 0.25876 0.26350 0.27443 0.28152 0.29754 Eigenvalues --- 0.30479 0.31067 0.31462 0.31514 0.31542 Eigenvalues --- 0.31574 0.31582 0.31582 0.31584 0.31691 Eigenvalues --- 0.32386 0.36608 0.37307 0.37987 0.38639 Eigenvalues --- 0.40124 0.46313 0.54207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.45915897D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.72376 0.00000 0.00000 0.00531 0.27093 Iteration 1 RMS(Cart)= 0.04640453 RMS(Int)= 0.17157678 Iteration 2 RMS(Cart)= 0.07004649 RMS(Int)= 0.11901856 Iteration 3 RMS(Cart)= 0.07266149 RMS(Int)= 0.06925728 Iteration 4 RMS(Cart)= 0.06836386 RMS(Int)= 0.03236772 Iteration 5 RMS(Cart)= 0.03141045 RMS(Int)= 0.02569365 Iteration 6 RMS(Cart)= 0.00158722 RMS(Int)= 0.02565032 Iteration 7 RMS(Cart)= 0.00006391 RMS(Int)= 0.02565030 Iteration 8 RMS(Cart)= 0.00000262 RMS(Int)= 0.02565030 Iteration 9 RMS(Cart)= 0.00000016 RMS(Int)= 0.02565030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86736 -0.00038 0.00163 -0.00839 -0.00149 2.86587 R2 2.53716 -0.00096 -0.00029 0.00238 0.01541 2.55258 R3 2.03789 -0.00012 0.00037 0.00198 0.00235 2.04024 R4 2.93830 -0.00063 -0.00291 0.02282 0.01755 2.95585 R5 2.09155 -0.00004 -0.00027 -0.00251 -0.00278 2.08877 R6 2.93346 -0.00044 -0.00053 -0.00767 -0.01086 2.92260 R7 2.86736 -0.00038 0.00067 -0.01015 -0.00372 2.86364 R8 2.93843 -0.00070 -0.00174 0.02017 0.01687 2.95530 R9 2.09111 0.00008 0.00024 -0.00196 -0.00173 2.08939 R10 2.93376 -0.00049 -0.00134 -0.00368 -0.00757 2.92619 R11 2.03763 -0.00006 0.00073 0.00274 0.00347 2.04110 R12 2.09137 -0.00053 -0.00444 0.01113 0.00669 2.09806 R13 2.93585 0.00044 0.01352 -0.04302 -0.02607 2.90978 R14 2.73328 0.00007 0.00473 -0.02917 -0.02504 2.70823 R15 2.08944 -0.00005 -0.00126 0.00939 0.00813 2.09757 R16 2.73308 0.00011 0.00048 -0.02575 -0.02024 2.71284 R17 2.09078 -0.00005 0.00037 -0.00647 -0.00610 2.08469 R18 2.08161 0.00035 0.00219 0.00492 0.00711 2.08871 R19 2.91973 -0.00033 -0.00248 0.00006 -0.00998 2.90976 R20 2.08988 0.00013 0.00068 -0.00652 -0.00584 2.08405 R21 2.08213 0.00025 0.00197 0.00539 0.00736 2.08949 R22 2.71790 0.00008 0.00079 -0.00570 -0.01071 2.70719 R23 2.70941 0.00172 0.00130 -0.01074 -0.01804 2.69136 R24 2.07890 -0.00018 -0.00231 0.01644 0.01412 2.09302 R25 2.07910 0.00021 0.00096 0.00454 0.00550 2.08460 A1 2.00101 0.00006 0.00066 -0.00395 -0.00561 1.99540 A2 2.08022 -0.00010 0.00296 0.01100 0.01540 2.09562 A3 2.20160 0.00004 -0.00461 -0.00657 -0.00963 2.19197 A4 1.85206 -0.00006 -0.00744 -0.01566 -0.03184 1.82022 A5 1.97588 0.00001 0.00228 0.00835 0.01731 1.99319 A6 1.87585 0.00005 0.00776 0.00813 0.01557 1.89142 A7 1.92736 -0.00003 0.00807 -0.00773 0.00153 1.92888 A8 1.89387 0.00010 -0.00259 0.01037 0.01517 1.90904 A9 1.93505 -0.00006 -0.00809 -0.00325 -0.01738 1.91767 A10 1.85365 -0.00010 -0.00860 0.00091 -0.01635 1.83730 A11 1.97564 0.00001 0.00176 0.00398 0.01234 1.98798 A12 1.87593 0.00007 0.00869 -0.00023 0.00796 1.88389 A13 1.92697 0.00000 0.00683 -0.00845 -0.00066 1.92631 A14 1.89257 0.00012 -0.00128 0.00350 0.00978 1.90235 A15 1.93531 -0.00009 -0.00736 0.00056 -0.01271 1.92260 A16 2.00097 0.00012 0.00112 -0.00085 -0.00165 1.99932 A17 2.20211 -0.00003 -0.00531 -0.00797 -0.01188 2.19023 A18 2.07975 -0.00008 0.00311 0.00927 0.01369 2.09344 A19 1.95406 0.00023 0.00821 -0.03551 -0.03800 1.91606 A20 1.91736 -0.00019 -0.00046 0.00213 0.00266 1.92002 A21 1.90515 0.00027 -0.00373 0.05780 0.08419 1.98934 A22 1.99365 -0.00014 -0.00832 0.02901 0.03583 2.02948 A23 1.84412 -0.00012 0.01220 -0.07512 -0.04844 1.79568 A24 1.84300 -0.00003 -0.00877 0.02559 -0.03224 1.81076 A25 1.91621 -0.00010 -0.00195 0.00165 0.00006 1.91628 A26 1.95764 0.00007 0.00061 -0.02408 -0.03323 1.92441 A27 1.90587 0.00022 0.00520 0.04389 0.07988 1.98574 A28 1.99207 -0.00008 -0.00935 0.02324 0.02809 2.02016 A29 1.84265 0.00002 -0.00459 0.02390 -0.02799 1.81466 A30 1.84277 -0.00010 0.01057 -0.06587 -0.04293 1.79984 A31 1.89877 0.00003 0.00039 0.01180 0.01126 1.91003 A32 1.91618 -0.00001 -0.00093 -0.00674 -0.00862 1.90756 A33 1.92040 -0.00005 0.00142 -0.00477 -0.00059 1.91981 A34 1.86841 -0.00005 -0.00023 -0.00862 -0.00832 1.86010 A35 1.92591 0.00013 -0.00009 0.01610 0.01219 1.93810 A36 1.93323 -0.00004 -0.00061 -0.00750 -0.00605 1.92717 A37 1.92018 0.00000 0.00164 -0.00031 0.00435 1.92453 A38 1.89970 0.00000 -0.00062 0.00836 0.00684 1.90654 A39 1.91580 -0.00003 -0.00038 -0.00443 -0.00593 1.90987 A40 1.92596 0.00012 -0.00026 0.01567 0.01141 1.93737 A41 1.93291 -0.00005 -0.00020 -0.00888 -0.00695 1.92596 A42 1.86837 -0.00004 -0.00026 -0.01037 -0.01008 1.85829 A43 1.91295 0.00056 -0.01289 0.06102 -0.11184 1.80111 A44 1.91503 0.00019 -0.01583 0.06575 -0.11991 1.79512 A45 1.89362 -0.00064 -0.01333 0.05430 -0.10484 1.78878 A46 1.88029 0.00057 0.00145 0.03106 0.05246 1.93276 A47 1.88748 0.00034 0.00436 -0.05856 -0.00875 1.87873 A48 1.88394 0.00038 -0.00231 0.05028 0.06784 1.95178 A49 1.89727 -0.00037 0.00829 -0.06512 -0.01237 1.88490 A50 2.01815 -0.00032 0.00013 -0.00595 -0.00599 2.01215 D1 -1.02239 -0.00018 -0.00649 -0.00685 -0.01919 -1.04158 D2 -3.13912 -0.00011 -0.01279 0.00836 -0.00962 3.13445 D3 1.00116 -0.00007 -0.00959 0.00126 -0.01031 0.99085 D4 2.14607 -0.00023 -0.03863 -0.02485 -0.06622 2.07985 D5 0.02935 -0.00016 -0.04493 -0.00964 -0.05665 -0.02731 D6 -2.11356 -0.00012 -0.04173 -0.01675 -0.05734 -2.17091 D7 -0.00004 -0.00002 0.00109 -0.00491 -0.00372 -0.00376 D8 -3.11270 -0.00006 -0.03413 -0.02330 -0.05389 3.11660 D9 3.11250 0.00004 0.03535 0.01487 0.04678 -3.12390 D10 -0.00016 0.00000 0.00013 -0.00352 -0.00338 -0.00354 D11 -1.26348 0.00019 0.00670 0.02285 0.02483 -1.23865 D12 0.97102 0.00003 0.00161 0.03557 0.04490 1.01592 D13 2.98417 0.00004 -0.01109 0.10006 0.05683 3.04100 D14 0.88414 0.00014 0.00939 0.01858 0.02680 0.91094 D15 3.11865 -0.00002 0.00430 0.03129 0.04687 -3.11767 D16 -1.15139 -0.00001 -0.00840 0.09578 0.05880 -1.09260 D17 3.00837 0.00012 0.00268 0.01642 0.01603 3.02441 D18 -1.04031 -0.00004 -0.00241 0.02914 0.03610 -1.00420 D19 0.97284 -0.00004 -0.01512 0.09362 0.04803 1.02087 D20 -0.95223 0.00013 0.00644 0.01431 0.01956 -0.93267 D21 -3.06451 -0.00002 0.00613 -0.01005 -0.00171 -3.06623 D22 1.17902 0.00005 0.00701 0.00012 0.00984 1.18886 D23 1.04355 0.00013 0.00035 0.00535 -0.00204 1.04151 D24 -1.06873 -0.00002 0.00005 -0.01901 -0.02331 -1.09205 D25 -3.10838 0.00005 0.00092 -0.00884 -0.01176 -3.12014 D26 -3.12012 0.00013 0.00367 0.00049 -0.00130 -3.12142 D27 1.05078 -0.00002 0.00336 -0.02387 -0.02257 1.02821 D28 -0.98886 0.00005 0.00424 -0.01370 -0.01102 -0.99989 D29 1.02211 0.00019 0.00666 0.00178 0.01449 1.03661 D30 -2.14623 0.00022 0.03974 0.01848 0.06119 -2.08504 D31 3.13929 0.00012 0.01033 -0.00572 0.00987 -3.13402 D32 -0.02904 0.00016 0.04341 0.01098 0.05657 0.02752 D33 -1.00075 0.00006 0.00841 -0.00259 0.00757 -0.99318 D34 2.11409 0.00010 0.04149 0.01411 0.05427 2.16836 D35 -0.96723 -0.00002 -0.00749 0.02264 0.00811 -0.95912 D36 1.26704 -0.00016 -0.02082 0.03619 0.01974 1.28677 D37 -2.97972 -0.00011 -0.00378 -0.03163 -0.00465 -2.98436 D38 -3.11534 0.00003 -0.00808 0.02220 0.00379 -3.11156 D39 -0.88107 -0.00011 -0.02142 0.03575 0.01541 -0.86566 D40 1.15535 -0.00006 -0.00438 -0.03207 -0.00897 1.14638 D41 1.04437 0.00006 -0.00238 0.02450 0.01362 1.05799 D42 -3.00455 -0.00008 -0.01571 0.03805 0.02525 -2.97930 D43 -0.96812 -0.00003 0.00133 -0.02976 0.00087 -0.96726 D44 3.06331 0.00000 -0.00841 0.04255 0.03192 3.09523 D45 -1.18050 -0.00005 -0.00898 0.03518 0.02348 -1.15702 D46 0.95154 -0.00014 -0.00943 0.01826 0.00998 0.96152 D47 1.06629 0.00002 -0.00210 0.03987 0.04203 1.10832 D48 3.10566 -0.00003 -0.00268 0.03250 0.03359 3.13926 D49 -1.04549 -0.00012 -0.00312 0.01558 0.02010 -1.02539 D50 -1.05207 0.00000 -0.00517 0.04771 0.04448 -1.00758 D51 0.98731 -0.00005 -0.00575 0.04034 0.03604 1.02335 D52 3.11935 -0.00014 -0.00619 0.02342 0.02255 -3.14129 D53 -0.00267 0.00001 0.00404 -0.03963 -0.03590 -0.03857 D54 -2.21773 0.00007 0.01181 -0.02680 -0.01304 -2.23077 D55 2.04962 0.00023 0.00666 0.02598 0.04248 2.09210 D56 2.20975 0.00006 0.00818 -0.06296 -0.05693 2.15282 D57 -0.00531 0.00012 0.01595 -0.05014 -0.03407 -0.03938 D58 -2.02114 0.00027 0.01080 0.00265 0.02145 -1.99970 D59 -2.05490 -0.00019 0.01328 -0.12286 -0.11827 -2.17316 D60 2.01323 -0.00013 0.02105 -0.11003 -0.09541 1.91782 D61 -0.00261 0.00002 0.01590 -0.05725 -0.03989 -0.04250 D62 -2.16448 0.00038 -0.07715 0.69727 0.60359 -1.56089 D63 2.01444 0.00003 -0.09211 0.75140 0.63442 2.64886 D64 -0.10406 0.00028 -0.08397 0.74263 0.63108 0.52703 D65 2.16719 -0.00024 0.05563 -0.60893 -0.53860 1.62859 D66 0.10795 -0.00024 0.05787 -0.64580 -0.56332 -0.45538 D67 -2.00788 -0.00010 0.06580 -0.65176 -0.56239 -2.57027 D68 0.00043 0.00000 0.00233 -0.02303 -0.02083 -0.02040 D69 2.09688 0.00007 0.00245 -0.00287 -0.00200 2.09488 D70 -2.12065 0.00007 0.00185 -0.01140 -0.01170 -2.13235 D71 -2.09499 -0.00009 0.00099 -0.04486 -0.04241 -2.13740 D72 0.00147 -0.00001 0.00111 -0.02471 -0.02359 -0.02212 D73 2.06712 -0.00002 0.00050 -0.03324 -0.03329 2.03383 D74 2.12233 -0.00008 0.00171 -0.03965 -0.03595 2.08637 D75 -2.06440 0.00000 0.00183 -0.01949 -0.01713 -2.08153 D76 0.00125 -0.00001 0.00123 -0.02802 -0.02683 -0.02558 D77 -0.17616 0.00050 -0.11374 1.13056 0.98222 0.80606 D78 -2.21148 0.00009 -0.10503 1.02620 0.93340 -1.27809 D79 1.87884 -0.00010 -0.10894 1.05065 0.91229 2.79113 D80 0.17449 -0.00051 0.12451 -1.17000 -1.00950 -0.83500 D81 2.20748 0.00003 0.11833 -1.07778 -0.97168 1.23580 D82 -1.87425 -0.00036 0.12240 -1.09439 -0.94128 -2.81553 Item Value Threshold Converged? Maximum Force 0.001725 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 1.700357 0.001800 NO RMS Displacement 0.265606 0.001200 NO Predicted change in Energy=-1.230652D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982784 0.839647 -0.033905 2 6 0 0.516142 0.665083 -0.184514 3 6 0 -0.292088 3.140660 -0.258202 4 6 0 -1.400393 2.123580 -0.075003 5 1 0 -1.619962 -0.025187 0.074269 6 1 0 -2.427356 2.451420 -0.007972 7 6 0 0.839491 1.291818 -1.580679 8 1 0 0.442395 0.639407 -2.386483 9 6 0 0.391978 2.764778 -1.613372 10 1 0 -0.259013 3.052133 -2.465259 11 1 0 -0.644929 4.188216 -0.282752 12 1 0 0.856342 -0.385786 -0.143441 13 6 0 0.727123 2.947706 0.891470 14 1 0 1.570670 3.645442 0.755190 15 1 0 0.249273 3.214434 1.851782 16 6 0 1.216314 1.488024 0.922016 17 1 0 2.308487 1.434093 0.778883 18 1 0 1.006396 1.032693 1.907510 19 8 0 1.604117 3.489694 -1.870448 20 8 0 2.239424 1.354416 -1.880923 21 6 0 2.620074 2.621660 -1.354078 22 1 0 2.613829 2.625925 -0.246524 23 1 0 3.576531 2.911533 -1.821031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516554 0.000000 3 C 2.412888 2.605215 0.000000 4 C 1.350766 2.410874 1.515372 0.000000 5 H 1.079646 2.259730 3.449112 2.165108 0.000000 6 H 2.164549 3.447659 2.257662 1.080104 2.606192 7 C 2.432623 1.564169 2.539218 2.824175 3.243804 8 H 2.757872 2.203353 3.365309 3.307805 3.278765 9 C 2.844436 2.542788 1.563879 2.447510 3.831441 10 H 3.366069 3.391264 2.209079 2.806827 4.215600 11 H 3.374757 3.710823 1.105656 2.208304 4.339461 12 H 2.212707 1.105327 3.710509 3.375567 2.511874 13 C 2.867753 2.532315 1.548472 2.477817 3.874883 14 H 3.874956 3.298123 2.179825 3.439841 4.910938 15 H 3.273131 3.273669 2.179575 2.761134 4.141103 16 C 2.483991 1.546571 2.529703 2.871435 3.324597 17 H 3.441868 2.175319 3.278857 3.867855 4.249552 18 H 2.786251 2.179921 3.289361 3.303487 3.373075 19 O 4.133727 3.464750 2.513315 3.757255 5.150825 20 O 3.749545 2.514495 3.497491 4.135363 4.541029 21 C 4.230722 3.102032 3.154519 4.248325 5.198450 22 H 4.021395 2.872114 2.951176 4.049167 5.005626 23 H 5.317319 4.134090 4.178653 5.332847 6.262589 6 7 8 9 10 6 H 0.000000 7 C 3.806622 0.000000 8 H 4.144415 1.110246 0.000000 9 C 3.259470 1.539789 2.262177 0.000000 10 H 3.331790 2.255638 2.513847 1.109987 0.000000 11 H 2.503799 3.503889 4.266381 2.207239 2.490573 12 H 4.341747 2.209138 2.500722 3.507476 4.295829 13 C 3.317534 2.977601 4.019239 2.533775 3.500142 14 H 4.241735 3.395652 4.492144 2.788364 3.751139 15 H 3.347419 3.978265 4.962957 3.497120 4.349889 16 C 3.881925 2.538498 3.502181 2.955982 4.012064 17 H 4.907372 2.783114 3.759437 3.341649 4.442360 18 H 4.180013 3.501780 4.348695 3.971681 4.980011 19 O 4.560658 2.345054 3.120902 1.435574 2.004124 20 O 5.146863 1.433135 1.999035 2.339607 3.076667 21 C 5.226617 2.233898 3.120492 2.247694 3.115954 22 H 5.049842 2.589997 3.638791 2.612313 3.654813 23 H 6.288525 3.189456 3.912173 3.194689 3.891811 11 12 13 14 15 11 H 0.000000 12 H 4.816090 0.000000 13 C 2.190933 3.492836 0.000000 14 H 2.506154 4.191492 1.103168 0.000000 15 H 2.510793 4.160652 1.105298 1.770416 0.000000 16 C 3.493813 2.185393 1.539777 2.192682 2.186349 17 H 4.175515 2.504269 2.191897 2.331309 2.925934 18 H 4.181083 2.498199 2.185774 2.910792 2.310051 19 O 2.840232 4.308256 2.948060 2.630466 3.970688 20 O 4.347881 2.821359 3.537201 3.555998 4.620980 21 C 3.776517 3.690681 2.955005 2.568733 4.031081 22 H 3.614080 3.488523 2.226709 1.769471 3.215643 23 H 4.670862 4.591955 3.934221 3.346493 4.965073 16 17 18 19 20 16 C 0.000000 17 H 1.102831 0.000000 18 H 1.105709 1.769284 0.000000 19 O 3.457590 3.426454 4.546108 0.000000 20 O 2.986817 2.661895 3.997011 2.227810 0.000000 21 C 2.904527 2.461082 3.970735 1.432581 1.424208 22 H 2.147872 1.601611 3.124435 2.098272 2.104323 23 H 3.888613 3.248125 4.902822 2.055998 2.053303 21 22 23 21 C 0.000000 22 H 1.107580 0.000000 23 H 1.103124 1.867469 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 -1.986340 -0.733480 -0.607247 2 6 0 -0.742382 -1.305807 0.044633 3 6 0 -0.790287 1.295780 -0.084189 4 6 0 -2.008327 0.615375 -0.675613 5 1 0 -2.751325 -1.394391 -0.986233 6 1 0 -2.793576 1.207941 -1.121567 7 6 0 0.433356 -0.793014 -0.850525 8 1 0 0.416186 -1.316427 -1.829499 9 6 0 0.425373 0.745959 -0.900023 10 1 0 0.442434 1.195842 -1.914610 11 1 0 -0.822913 2.399594 -0.138989 12 1 0 -0.729801 -2.409363 0.105912 13 6 0 -0.656818 0.838385 1.389155 14 1 0 0.251281 1.282705 1.830649 15 1 0 -1.512666 1.226499 1.971028 16 6 0 -0.611294 -0.699034 1.461151 17 1 0 0.330166 -1.045586 1.919182 18 1 0 -1.429454 -1.078396 2.100908 19 8 0 1.701704 1.116835 -0.357526 20 8 0 1.734678 -1.110670 -0.341082 21 6 0 2.032256 0.008543 0.487880 22 1 0 1.412881 0.017230 1.406048 23 1 0 3.122502 0.028797 0.654716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9853713 1.2255227 1.1359397 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 392.4031258790 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.019992 0.001093 -0.005152 Ang= 2.37 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) = -0.974953838253E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9974 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 -0.002980640 0.008883755 0.000060155 2 6 -0.000540579 0.001282866 -0.003422070 3 6 0.002165088 -0.000476915 -0.002588124 4 6 0.002024471 -0.009332178 -0.000456597 5 1 0.001580621 0.000494689 0.000785692 6 1 0.001606947 0.000517886 0.000914120 7 6 -0.012379313 -0.026245118 -0.004664570 8 1 -0.001620228 0.002721019 -0.000624581 9 6 -0.023969737 0.013886822 -0.004715006 10 1 0.000158535 -0.002463716 0.000005876 11 1 -0.001319895 0.000005499 -0.000418395 12 1 -0.001453134 -0.001105208 -0.000741693 13 6 -0.008708165 0.002030729 0.006062194 14 1 0.000743140 0.002169602 0.001195706 15 1 0.000279796 0.000172862 -0.000088263 16 6 -0.008617174 -0.006944420 0.009179290 17 1 0.003048712 -0.001692377 0.002524418 18 1 0.000110986 -0.000004849 -0.000255174 19 8 -0.001235461 0.010520615 0.008650630 20 8 0.006185302 -0.011852372 0.009049631 21 6 0.036228557 0.015437771 -0.015296704 22 1 0.011192043 0.002855802 -0.005163102 23 1 -0.002499872 -0.000862765 0.000006568 ------------------------------------------------------------------- Cartesian Forces: Max 0.036228557 RMS 0.008196580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026797660 RMS 0.006779401 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 1.50D-02 DEPred=-1.23D-02 R=-1.22D+00 Trust test=-1.22D+00 RLast= 2.79D+00 DXMaxT set to 1.02D+00 ITU= -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49948. Iteration 1 RMS(Cart)= 0.06238489 RMS(Int)= 0.05740308 Iteration 2 RMS(Cart)= 0.06730095 RMS(Int)= 0.01358732 Iteration 3 RMS(Cart)= 0.01661913 RMS(Int)= 0.00676391 Iteration 4 RMS(Cart)= 0.00041755 RMS(Int)= 0.00675224 Iteration 5 RMS(Cart)= 0.00000128 RMS(Int)= 0.00675224 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00675224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86587 -0.00164 0.00074 0.00000 -0.00069 2.86518 R2 2.55258 -0.00996 -0.00770 0.00000 -0.01128 2.54129 R3 2.04024 -0.00125 -0.00117 0.00000 -0.00117 2.03906 R4 2.95585 0.00794 -0.00877 0.00000 -0.00803 2.94782 R5 2.08877 0.00058 0.00139 0.00000 0.00139 2.09016 R6 2.92260 0.00358 0.00542 0.00000 0.00602 2.92861 R7 2.86364 -0.00073 0.00186 0.00000 0.00031 2.86394 R8 2.95530 0.00653 -0.00843 0.00000 -0.00790 2.94740 R9 2.08939 0.00044 0.00086 0.00000 0.00086 2.09025 R10 2.92619 0.00262 0.00378 0.00000 0.00437 2.93056 R11 2.04110 -0.00131 -0.00173 0.00000 -0.00173 2.03937 R12 2.09806 -0.00057 -0.00334 0.00000 -0.00334 2.09472 R13 2.90978 0.02000 0.01302 0.00000 0.01302 2.92280 R14 2.70823 0.02680 0.01251 0.00000 0.01273 2.72097 R15 2.09757 -0.00074 -0.00406 0.00000 -0.00406 2.09351 R16 2.71284 0.02509 0.01011 0.00000 0.00889 2.72173 R17 2.08469 0.00179 0.00305 0.00000 0.00305 2.08773 R18 2.08871 -0.00016 -0.00355 0.00000 -0.00355 2.08516 R19 2.90976 0.00773 0.00498 0.00000 0.00671 2.91646 R20 2.08405 0.00277 0.00291 0.00000 0.00291 2.08696 R21 2.08949 -0.00025 -0.00367 0.00000 -0.00367 2.08581 R22 2.70719 0.01314 0.00535 0.00000 0.00643 2.71361 R23 2.69136 0.01714 0.00901 0.00000 0.01094 2.70230 R24 2.09302 -0.00522 -0.00705 0.00000 -0.00705 2.08597 R25 2.08460 -0.00240 -0.00275 0.00000 -0.00275 2.08185 A1 1.99540 0.00272 0.00280 0.00000 0.00343 1.99883 A2 2.09562 -0.00230 -0.00769 0.00000 -0.00787 2.08775 A3 2.19197 -0.00040 0.00481 0.00000 0.00463 2.19660 A4 1.82022 -0.00342 0.01591 0.00000 0.01821 1.83843 A5 1.99319 0.00153 -0.00865 0.00000 -0.01037 1.98282 A6 1.89142 -0.00663 -0.00778 0.00000 -0.00772 1.88370 A7 1.92888 -0.00293 -0.00076 0.00000 -0.00123 1.92765 A8 1.90904 0.01280 -0.00758 0.00000 -0.00930 1.89974 A9 1.91767 -0.00079 0.00868 0.00000 0.01016 1.92784 A10 1.83730 -0.00337 0.00817 0.00000 0.01045 1.84774 A11 1.98798 0.00163 -0.00616 0.00000 -0.00787 1.98012 A12 1.88389 -0.00671 -0.00398 0.00000 -0.00387 1.88002 A13 1.92631 -0.00340 0.00033 0.00000 -0.00006 1.92625 A14 1.90235 0.01309 -0.00488 0.00000 -0.00667 1.89568 A15 1.92260 -0.00067 0.00635 0.00000 0.00779 1.93039 A16 1.99932 0.00284 0.00082 0.00000 0.00135 2.00067 A17 2.19023 -0.00051 0.00593 0.00000 0.00581 2.19604 A18 2.09344 -0.00232 -0.00684 0.00000 -0.00697 2.08647 A19 1.91606 -0.00372 0.01898 0.00000 0.02129 1.93735 A20 1.92002 -0.00380 -0.00133 0.00000 -0.00178 1.91824 A21 1.98934 0.01570 -0.04205 0.00000 -0.05046 1.93888 A22 2.02948 0.00311 -0.01790 0.00000 -0.02113 2.00835 A23 1.79568 -0.00312 0.02420 0.00000 0.02055 1.81623 A24 1.81076 -0.00688 0.01610 0.00000 0.02915 1.83992 A25 1.91628 -0.00388 -0.00003 0.00000 -0.00029 1.91598 A26 1.92441 -0.00347 0.01660 0.00000 0.01878 1.94319 A27 1.98574 0.01498 -0.03990 0.00000 -0.04814 1.93760 A28 2.02016 0.00343 -0.01403 0.00000 -0.01706 2.00310 A29 1.81466 -0.00548 0.01398 0.00000 0.02632 1.84098 A30 1.79984 -0.00447 0.02144 0.00000 0.01821 1.81804 A31 1.91003 0.00078 -0.00563 0.00000 -0.00540 1.90463 A32 1.90756 -0.00022 0.00430 0.00000 0.00453 1.91209 A33 1.91981 -0.00082 0.00030 0.00000 -0.00038 1.91942 A34 1.86010 -0.00071 0.00415 0.00000 0.00403 1.86412 A35 1.93810 0.00024 -0.00609 0.00000 -0.00510 1.93300 A36 1.92717 0.00075 0.00302 0.00000 0.00247 1.92964 A37 1.92453 -0.00147 -0.00217 0.00000 -0.00290 1.92163 A38 1.90654 0.00106 -0.00342 0.00000 -0.00321 1.90333 A39 1.90987 0.00014 0.00296 0.00000 0.00324 1.91311 A40 1.93737 -0.00007 -0.00570 0.00000 -0.00466 1.93271 A41 1.92596 0.00153 0.00347 0.00000 0.00288 1.92885 A42 1.85829 -0.00115 0.00503 0.00000 0.00490 1.86320 A43 1.80111 0.02197 0.05586 0.00000 0.09977 1.90088 A44 1.79512 0.02164 0.05989 0.00000 0.10683 1.90195 A45 1.78878 -0.01404 0.05237 0.00000 0.09087 1.87965 A46 1.93276 0.00060 -0.02620 0.00000 -0.03486 1.89789 A47 1.87873 0.00931 0.00437 0.00000 -0.00454 1.87419 A48 1.95178 -0.00018 -0.03389 0.00000 -0.04244 1.90934 A49 1.88490 0.00904 0.00618 0.00000 -0.00249 1.88240 A50 2.01215 -0.00526 0.00299 0.00000 0.00369 2.01584 D1 -1.04158 -0.00532 0.00958 0.00000 0.01084 -1.03074 D2 3.13445 -0.00026 0.00480 0.00000 0.00603 3.14047 D3 0.99085 0.00467 0.00515 0.00000 0.00568 0.99652 D4 2.07985 -0.00460 0.03308 0.00000 0.03364 2.11350 D5 -0.02731 0.00045 0.02830 0.00000 0.02883 0.00152 D6 -2.17091 0.00538 0.02864 0.00000 0.02848 -2.14243 D7 -0.00376 0.00014 0.00186 0.00000 0.00182 -0.00194 D8 3.11660 0.00086 0.02692 0.00000 0.02596 -3.14062 D9 -3.12390 -0.00059 -0.02337 0.00000 -0.02247 3.13682 D10 -0.00354 0.00013 0.00169 0.00000 0.00167 -0.00187 D11 -1.23865 0.00221 -0.01240 0.00000 -0.01149 -1.25015 D12 1.01592 0.00054 -0.02243 0.00000 -0.02431 0.99161 D13 3.04100 -0.00091 -0.02839 0.00000 -0.01994 3.02106 D14 0.91094 0.00034 -0.01338 0.00000 -0.01343 0.89751 D15 -3.11767 -0.00132 -0.02341 0.00000 -0.02624 3.13927 D16 -1.09260 -0.00277 -0.02937 0.00000 -0.02187 -1.11447 D17 3.02441 0.00581 -0.00801 0.00000 -0.00762 3.01679 D18 -1.00420 0.00415 -0.01803 0.00000 -0.02043 -1.02464 D19 1.02087 0.00270 -0.02399 0.00000 -0.01606 1.00481 D20 -0.93267 -0.00242 -0.00977 0.00000 -0.00949 -0.94216 D21 -3.06623 -0.00208 0.00086 0.00000 0.00023 -3.06600 D22 1.18886 -0.00137 -0.00491 0.00000 -0.00566 1.18320 D23 1.04151 -0.00337 0.00102 0.00000 0.00314 1.04465 D24 -1.09205 -0.00304 0.01164 0.00000 0.01287 -1.07918 D25 -3.12014 -0.00233 0.00587 0.00000 0.00698 -3.11317 D26 -3.12142 0.00068 0.00065 0.00000 0.00205 -3.11937 D27 1.02821 0.00102 0.01127 0.00000 0.01178 1.03999 D28 -0.99989 0.00173 0.00550 0.00000 0.00588 -0.99400 D29 1.03661 0.00567 -0.00724 0.00000 -0.00856 1.02804 D30 -2.08504 0.00497 -0.03056 0.00000 -0.03122 -2.11626 D31 -3.13402 0.00011 -0.00493 0.00000 -0.00617 -3.14019 D32 0.02752 -0.00059 -0.02825 0.00000 -0.02883 -0.00130 D33 -0.99318 -0.00459 -0.00378 0.00000 -0.00425 -0.99743 D34 2.16836 -0.00528 -0.02711 0.00000 -0.02691 2.14145 D35 -0.95912 -0.00119 -0.00405 0.00000 -0.00235 -0.96147 D36 1.28677 -0.00228 -0.00986 0.00000 -0.01068 1.27609 D37 -2.98436 -0.00096 0.00232 0.00000 -0.00573 -2.99010 D38 -3.11156 0.00088 -0.00189 0.00000 0.00068 -3.11088 D39 -0.86566 -0.00021 -0.00770 0.00000 -0.00766 -0.87332 D40 1.14638 0.00111 0.00448 0.00000 -0.00270 1.14368 D41 1.05799 -0.00456 -0.00680 0.00000 -0.00464 1.05335 D42 -2.97930 -0.00565 -0.01261 0.00000 -0.01297 -2.99227 D43 -0.96726 -0.00433 -0.00043 0.00000 -0.00802 -0.97528 D44 3.09523 0.00159 -0.01594 0.00000 -0.01531 3.07992 D45 -1.15702 0.00105 -0.01173 0.00000 -0.01098 -1.16800 D46 0.96152 0.00131 -0.00499 0.00000 -0.00524 0.95628 D47 1.10832 0.00240 -0.02100 0.00000 -0.02218 1.08614 D48 3.13926 0.00186 -0.01678 0.00000 -0.01784 3.12141 D49 -1.02539 0.00212 -0.01004 0.00000 -0.01211 -1.03750 D50 -1.00758 -0.00134 -0.02222 0.00000 -0.02270 -1.03028 D51 1.02335 -0.00188 -0.01800 0.00000 -0.01836 1.00500 D52 -3.14129 -0.00161 -0.01126 0.00000 -0.01262 3.12927 D53 -0.03857 0.00064 0.01793 0.00000 0.01802 -0.02055 D54 -2.23077 0.00596 0.00651 0.00000 0.00620 -2.22457 D55 2.09210 0.01316 -0.02122 0.00000 -0.02395 2.06814 D56 2.15282 -0.00528 0.02843 0.00000 0.02875 2.18158 D57 -0.03938 0.00004 0.01702 0.00000 0.01694 -0.02243 D58 -1.99970 0.00724 -0.01071 0.00000 -0.01321 -2.01291 D59 -2.17316 -0.01195 0.05907 0.00000 0.06183 -2.11133 D60 1.91782 -0.00664 0.04765 0.00000 0.05002 1.96784 D61 -0.04250 0.00057 0.01993 0.00000 0.01986 -0.02263 D62 -1.56089 -0.00476 -0.30148 0.00000 -0.30002 -1.86091 D63 2.64886 -0.00624 -0.31688 0.00000 -0.31245 2.33640 D64 0.52703 -0.00548 -0.31521 0.00000 -0.31086 0.21617 D65 1.62859 0.00453 0.26902 0.00000 0.26780 1.89639 D66 -0.45538 0.00479 0.28137 0.00000 0.27742 -0.17796 D67 -2.57027 0.00522 0.28090 0.00000 0.27669 -2.29358 D68 -0.02040 0.00051 0.01040 0.00000 0.01044 -0.00997 D69 2.09488 0.00081 0.00100 0.00000 0.00142 2.09630 D70 -2.13235 0.00030 0.00585 0.00000 0.00640 -2.12595 D71 -2.13740 -0.00008 0.02119 0.00000 0.02080 -2.11660 D72 -0.02212 0.00022 0.01178 0.00000 0.01178 -0.01034 D73 2.03383 -0.00029 0.01663 0.00000 0.01677 2.05060 D74 2.08637 0.00019 0.01796 0.00000 0.01744 2.10382 D75 -2.08153 0.00049 0.00856 0.00000 0.00843 -2.07310 D76 -0.02558 -0.00002 0.01340 0.00000 0.01341 -0.01217 D77 0.80606 -0.01802 -0.49060 0.00000 -0.48830 0.31776 D78 -1.27809 -0.01024 -0.46621 0.00000 -0.47148 -1.74956 D79 2.79113 -0.01061 -0.45567 0.00000 -0.45019 2.34094 D80 -0.83500 0.01798 0.50422 0.00000 0.50157 -0.33343 D81 1.23580 0.01050 0.48533 0.00000 0.49073 1.72653 D82 -2.81553 0.01043 0.47015 0.00000 0.46433 -2.35120 Item Value Threshold Converged? Maximum Force 0.026798 0.000450 NO RMS Force 0.006779 0.000300 NO Maximum Displacement 0.985826 0.001800 NO RMS Displacement 0.140777 0.001200 NO Predicted change in Energy=-1.956308D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028541 0.832052 -0.055449 2 6 0 0.472855 0.648685 -0.160416 3 6 0 -0.323359 3.128688 -0.235070 4 6 0 -1.438702 2.112147 -0.095430 5 1 0 -1.665764 -0.032996 0.044222 6 1 0 -2.461937 2.449743 -0.034910 7 6 0 0.872943 1.293747 -1.523199 8 1 0 0.526125 0.673029 -2.373580 9 6 0 0.416157 2.770955 -1.560890 10 1 0 -0.188641 3.047298 -2.446982 11 1 0 -0.682127 4.174585 -0.264534 12 1 0 0.793434 -0.409302 -0.124819 13 6 0 0.655709 2.920764 0.949467 14 1 0 1.512781 3.608536 0.835721 15 1 0 0.154113 3.189689 1.894780 16 6 0 1.133169 1.453645 0.987524 17 1 0 2.231071 1.396895 0.882488 18 1 0 0.881944 0.990135 1.957235 19 8 0 1.623534 3.543169 -1.703454 20 8 0 2.303943 1.331446 -1.678294 21 6 0 2.754181 2.678622 -1.513080 22 1 0 3.135506 2.814375 -0.486123 23 1 0 3.473665 2.895486 -2.318677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516190 0.000000 3 C 2.409167 2.605753 0.000000 4 C 1.344795 2.408317 1.515534 0.000000 5 H 1.079025 2.253942 3.446202 2.161643 0.000000 6 H 2.161474 3.445659 2.252675 1.079187 2.608477 7 C 2.446037 1.559921 2.541146 2.837605 3.265286 8 H 2.795713 2.213939 3.365280 3.334902 3.338955 9 C 2.848306 2.543339 1.559697 2.453996 3.843556 10 H 3.366330 3.379246 2.217505 2.822579 4.228026 11 H 3.366934 3.711711 1.106112 2.203327 4.332045 12 H 2.205758 1.106062 3.711705 3.367640 2.493559 13 C 2.865184 2.535276 1.550785 2.476334 3.864377 14 H 3.867993 3.291574 2.179050 3.437655 4.897997 15 H 3.280322 3.283615 2.183566 2.767506 4.137900 16 C 2.479347 1.549755 2.534163 2.867217 3.306652 17 H 3.438582 2.176877 3.282248 3.864601 4.234690 18 H 2.779539 2.183664 3.291256 3.295109 3.346226 19 O 4.135164 3.476071 2.473528 3.743107 5.163605 20 O 3.740117 2.474470 3.495096 4.137915 4.537328 21 C 4.454604 3.339879 3.362607 4.462162 5.414239 22 H 4.631887 3.447610 3.482179 4.644259 5.607226 23 H 5.445166 4.325630 4.337418 5.448651 6.369697 6 7 8 9 10 6 H 0.000000 7 C 3.830503 0.000000 8 H 4.189822 1.108478 0.000000 9 C 3.273410 1.546679 2.252521 0.000000 10 H 3.367942 2.248394 2.480611 1.107839 0.000000 11 H 2.489082 3.507379 4.262493 2.203848 2.505471 12 H 4.333551 2.205032 2.509945 3.509796 4.278434 13 C 3.303116 2.967903 4.013944 2.526206 3.502114 14 H 4.230742 3.366325 4.459855 2.765478 3.739782 15 H 3.333907 3.974152 4.968991 3.490796 4.357597 16 C 3.868122 2.529232 3.503553 2.956995 4.010329 17 H 4.896369 2.764504 3.746038 3.339468 4.434434 18 H 4.156998 3.493663 4.356963 3.970576 4.977469 19 O 4.546504 2.378188 3.145009 1.440278 2.020570 20 O 5.163808 1.439874 2.019300 2.376911 3.122180 21 C 5.426349 2.336030 3.118829 2.340335 3.109389 22 H 5.627425 2.916681 3.867392 2.924358 3.866416 23 H 6.375394 3.156281 3.691926 3.152476 3.667696 11 12 13 14 15 11 H 0.000000 12 H 4.817554 0.000000 13 C 2.199016 3.501771 0.000000 14 H 2.519642 4.193223 1.104780 0.000000 15 H 2.516337 4.176152 1.103420 1.772856 0.000000 16 C 3.502351 2.196200 1.543326 2.193332 2.189866 17 H 4.185444 2.518693 2.192813 2.325829 2.924483 18 H 4.186084 2.510220 2.189546 2.917495 2.317688 19 O 2.790207 4.336264 2.891723 2.542430 3.902747 20 O 4.358759 2.779411 3.485360 3.483009 4.565271 21 C 3.950315 3.912425 3.244434 2.814726 4.316834 22 H 4.058768 4.000992 2.867338 2.238571 3.833832 23 H 4.808972 4.787304 4.315354 3.782028 5.372076 16 17 18 19 20 16 C 0.000000 17 H 1.104374 0.000000 18 H 1.103764 1.772196 0.000000 19 O 3.442082 3.415068 4.524222 0.000000 20 O 2.914143 2.562655 3.918628 2.314154 0.000000 21 C 3.221997 2.766805 4.289446 1.435983 1.429998 22 H 2.834179 2.168029 3.791621 2.073426 2.076499 23 H 4.299743 3.746635 5.350777 2.054502 2.055374 21 22 23 21 C 0.000000 22 H 1.103847 0.000000 23 H 1.101669 1.865258 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 -2.019320 -0.700742 -0.628490 2 6 0 -0.781919 -1.305092 0.005886 3 6 0 -0.804917 1.299811 -0.056566 4 6 0 -2.029759 0.643606 -0.661545 5 1 0 -2.796937 -1.348243 -1.003123 6 1 0 -2.816893 1.259327 -1.068919 7 6 0 0.415473 -0.784080 -0.847433 8 1 0 0.433325 -1.268401 -1.844347 9 6 0 0.412470 0.762429 -0.870106 10 1 0 0.451098 1.211862 -1.881948 11 1 0 -0.834437 2.404937 -0.092715 12 1 0 -0.789667 -2.410942 0.026138 13 6 0 -0.679062 0.804864 1.407716 14 1 0 0.243423 1.219743 1.852055 15 1 0 -1.522816 1.193940 2.002893 16 6 0 -0.656987 -0.737908 1.442700 17 1 0 0.281089 -1.105384 1.895045 18 1 0 -1.482763 -1.122543 2.065954 19 8 0 1.656089 1.158242 -0.260891 20 8 0 1.674199 -1.155834 -0.255281 21 6 0 2.273865 0.003683 0.328511 22 1 0 2.076247 0.011232 1.414498 23 1 0 3.336965 0.015784 0.039814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9963436 1.1939106 1.0901533 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 389.7672007322 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009127 -0.003914 -0.002336 Ang= 1.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.010664 -0.005954 0.002940 Ang= -1.44 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) = -0.113271853945 A.U. after 12 cycles NFock= 11 Conv=0.73D-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 -0.001241938 0.002692568 0.000091494 2 6 -0.000255203 0.001426281 -0.001532128 3 6 0.001473360 -0.000736310 -0.001075337 4 6 0.000243425 -0.003138453 -0.000320639 5 1 0.000785276 0.000129366 0.000302102 6 1 0.000705142 0.000329330 0.000366428 7 6 -0.002060584 -0.008605085 0.001876781 8 1 0.000064524 0.001302247 -0.000195980 9 6 -0.006748628 0.005044899 0.001390575 10 1 0.000341119 -0.000706278 -0.000008771 11 1 -0.000436657 0.000123775 -0.000070146 12 1 -0.000480818 -0.000422327 -0.000257803 13 6 -0.000946394 -0.000001679 0.000383526 14 1 -0.000074347 0.000450800 0.000397221 15 1 0.000111232 0.000154147 0.000007753 16 6 -0.000911573 -0.000366860 0.000924952 17 1 0.000482711 -0.000373247 0.000582540 18 1 0.000122704 -0.000047437 -0.000144049 19 8 0.000128006 0.001293923 -0.002091945 20 8 0.000937025 -0.003002265 -0.002201864 21 6 0.007655858 0.005255303 0.002385341 22 1 0.000757146 -0.000180199 -0.001447356 23 1 -0.000651384 -0.000622501 0.000637304 ------------------------------------------------------------------- Cartesian Forces: Max 0.008605085 RMS 0.002109469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005663551 RMS 0.001052348 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 12 ITU= 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00561 0.00788 0.01446 0.01744 Eigenvalues --- 0.01866 0.02168 0.02823 0.03279 0.03749 Eigenvalues --- 0.04087 0.04460 0.04701 0.05053 0.05073 Eigenvalues --- 0.05175 0.05208 0.05638 0.06786 0.06998 Eigenvalues --- 0.07789 0.07940 0.07963 0.08054 0.08221 Eigenvalues --- 0.08571 0.08741 0.09642 0.09947 0.10425 Eigenvalues --- 0.10728 0.11907 0.12037 0.15771 0.16002 Eigenvalues --- 0.16296 0.18691 0.22291 0.22651 0.25009 Eigenvalues --- 0.25914 0.26448 0.27438 0.27895 0.29747 Eigenvalues --- 0.30405 0.31048 0.31462 0.31527 0.31557 Eigenvalues --- 0.31574 0.31582 0.31582 0.31584 0.31705 Eigenvalues --- 0.32283 0.36865 0.37293 0.37901 0.38521 Eigenvalues --- 0.39985 0.49062 0.54650 RFO step: Lambda=-4.40226559D-04 EMin= 9.97946580D-04 Quartic linear search produced a step of -0.19335. Iteration 1 RMS(Cart)= 0.01755567 RMS(Int)= 0.00122817 Iteration 2 RMS(Cart)= 0.00018217 RMS(Int)= 0.00121793 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00121793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86518 -0.00023 0.00042 0.00054 0.00070 2.86588 R2 2.54129 -0.00254 -0.00080 -0.00239 -0.00384 2.53745 R3 2.03906 -0.00054 -0.00023 -0.00073 -0.00096 2.03810 R4 2.94782 -0.00049 -0.00184 0.00098 -0.00071 2.94712 R5 2.09016 0.00026 0.00027 0.00045 0.00071 2.09087 R6 2.92861 0.00076 0.00094 0.00097 0.00200 2.93061 R7 2.86394 0.00013 0.00066 0.00095 0.00132 2.86527 R8 2.94740 -0.00070 -0.00173 0.00011 -0.00151 2.94589 R9 2.09025 0.00026 0.00017 0.00055 0.00072 2.09096 R10 2.93056 0.00025 0.00062 0.00048 0.00119 2.93175 R11 2.03937 -0.00055 -0.00034 -0.00064 -0.00097 2.03840 R12 2.09472 -0.00060 -0.00065 -0.00110 -0.00174 2.09298 R13 2.92280 0.00437 0.00252 0.00809 0.01058 2.93338 R14 2.72097 0.00460 0.00238 0.00604 0.00843 2.72940 R15 2.09351 -0.00036 -0.00079 -0.00033 -0.00111 2.09240 R16 2.72173 0.00436 0.00219 0.00559 0.00755 2.72928 R17 2.08773 0.00018 0.00059 0.00000 0.00059 2.08833 R18 2.08516 -0.00001 -0.00069 0.00099 0.00031 2.08547 R19 2.91646 0.00086 0.00063 0.00134 0.00223 2.91869 R20 2.08696 0.00044 0.00056 0.00056 0.00112 2.08809 R21 2.08581 -0.00013 -0.00071 0.00077 0.00006 2.08587 R22 2.71361 0.00363 0.00083 0.00552 0.00661 2.72023 R23 2.70230 0.00566 0.00137 0.00789 0.00968 2.71198 R24 2.08597 -0.00111 -0.00137 -0.00126 -0.00262 2.08334 R25 2.08185 -0.00101 -0.00053 -0.00205 -0.00258 2.07927 A1 1.99883 0.00057 0.00042 0.00021 0.00073 1.99956 A2 2.08775 -0.00084 -0.00146 -0.00089 -0.00238 2.08537 A3 2.19660 0.00027 0.00097 0.00068 0.00162 2.19823 A4 1.83843 -0.00004 0.00264 -0.00261 0.00045 1.83888 A5 1.98282 0.00012 -0.00134 -0.00223 -0.00387 1.97895 A6 1.88370 -0.00102 -0.00152 -0.00395 -0.00546 1.87824 A7 1.92765 -0.00050 -0.00006 -0.00003 -0.00020 1.92745 A8 1.89974 0.00145 -0.00114 0.00904 0.00762 1.90736 A9 1.92784 0.00005 0.00140 0.00016 0.00177 1.92961 A10 1.84774 -0.00025 0.00114 -0.00372 -0.00217 1.84557 A11 1.98012 0.00021 -0.00086 -0.00170 -0.00287 1.97725 A12 1.88002 -0.00094 -0.00079 -0.00310 -0.00386 1.87615 A13 1.92625 -0.00042 0.00014 0.00008 0.00013 1.92638 A14 1.89568 0.00155 -0.00060 0.00922 0.00833 1.90401 A15 1.93039 -0.00008 0.00095 -0.00040 0.00076 1.93116 A16 2.00067 0.00053 0.00006 0.00021 0.00034 2.00101 A17 2.19604 0.00025 0.00117 0.00049 0.00165 2.19768 A18 2.08647 -0.00078 -0.00130 -0.00070 -0.00201 2.08446 A19 1.93735 0.00035 0.00323 -0.00037 0.00320 1.94055 A20 1.91824 -0.00080 -0.00017 -0.00184 -0.00211 1.91612 A21 1.93888 0.00199 -0.00652 0.01950 0.01148 1.95036 A22 2.00835 -0.00025 -0.00284 -0.00466 -0.00800 2.00035 A23 1.81623 -0.00039 0.00539 -0.00549 -0.00078 1.81545 A24 1.83992 -0.00077 0.00060 -0.00609 -0.00318 1.83674 A25 1.91598 -0.00052 0.00004 -0.00144 -0.00146 1.91452 A26 1.94319 0.00014 0.00279 -0.00183 0.00130 1.94449 A27 1.93760 0.00165 -0.00614 0.01695 0.00932 1.94693 A28 2.00310 -0.00009 -0.00213 -0.00314 -0.00575 1.99735 A29 1.84098 -0.00069 0.00032 -0.00422 -0.00170 1.83928 A30 1.81804 -0.00041 0.00478 -0.00538 -0.00116 1.81688 A31 1.90463 0.00013 -0.00113 0.00326 0.00217 1.90680 A32 1.91209 -0.00005 0.00079 -0.00233 -0.00150 1.91060 A33 1.91942 -0.00014 0.00019 -0.00026 -0.00020 1.91922 A34 1.86412 -0.00023 0.00083 -0.00356 -0.00276 1.86137 A35 1.93300 0.00026 -0.00137 0.00460 0.00340 1.93640 A36 1.92964 0.00003 0.00069 -0.00178 -0.00118 1.92846 A37 1.92163 -0.00019 -0.00028 -0.00065 -0.00107 1.92056 A38 1.90333 0.00019 -0.00070 0.00345 0.00278 1.90611 A39 1.91311 -0.00004 0.00052 -0.00188 -0.00130 1.91180 A40 1.93271 0.00021 -0.00130 0.00426 0.00314 1.93585 A41 1.92885 0.00009 0.00079 -0.00136 -0.00068 1.92817 A42 1.86320 -0.00026 0.00100 -0.00388 -0.00290 1.86030 A43 1.90088 0.00244 0.00233 -0.00119 0.00912 1.91001 A44 1.90195 0.00187 0.00253 -0.00143 0.00962 1.91157 A45 1.87965 -0.00286 0.00270 -0.01670 -0.00703 1.87262 A46 1.89789 0.00140 -0.00340 0.01100 0.00617 1.90406 A47 1.87419 0.00086 0.00257 -0.00227 -0.00146 1.87273 A48 1.90934 0.00076 -0.00491 0.01079 0.00447 1.91381 A49 1.88240 0.00013 0.00287 -0.00405 -0.00291 1.87949 A50 2.01584 -0.00053 0.00045 -0.00057 -0.00006 2.01579 D1 -1.03074 -0.00057 0.00161 -0.00366 -0.00184 -1.03258 D2 3.14047 0.00000 0.00069 -0.00056 0.00035 3.14082 D3 0.99652 0.00059 0.00090 0.00360 0.00459 1.00112 D4 2.11350 -0.00044 0.00630 -0.00307 0.00331 2.11681 D5 0.00152 0.00013 0.00538 0.00003 0.00550 0.00703 D6 -2.14243 0.00073 0.00558 0.00419 0.00975 -2.13268 D7 -0.00194 -0.00008 0.00037 -0.00014 0.00022 -0.00172 D8 -3.14062 0.00017 0.00540 0.00124 0.00648 -3.13415 D9 3.13682 -0.00023 -0.00470 -0.00078 -0.00533 3.13149 D10 -0.00187 0.00002 0.00033 0.00060 0.00093 -0.00094 D11 -1.25015 0.00041 -0.00258 0.00883 0.00640 -1.24374 D12 0.99161 -0.00028 -0.00398 0.00098 -0.00332 0.98830 D13 3.02106 -0.00053 -0.00713 0.00399 -0.00167 3.01939 D14 0.89751 0.00025 -0.00259 0.00449 0.00189 0.89940 D15 3.13927 -0.00044 -0.00399 -0.00336 -0.00784 3.13144 D16 -1.11447 -0.00069 -0.00714 -0.00035 -0.00619 -1.12065 D17 3.01679 0.00094 -0.00163 0.01050 0.00892 3.02570 D18 -1.02464 0.00025 -0.00303 0.00265 -0.00080 -1.02544 D19 1.00481 0.00000 -0.00618 0.00566 0.00084 1.00566 D20 -0.94216 -0.00016 -0.00195 -0.00404 -0.00594 -0.94811 D21 -3.06600 -0.00043 0.00029 -0.01113 -0.01096 -3.07695 D22 1.18320 -0.00020 -0.00081 -0.00738 -0.00832 1.17488 D23 1.04465 -0.00001 -0.00021 -0.00457 -0.00442 1.04024 D24 -1.07918 -0.00028 0.00202 -0.01166 -0.00943 -1.08861 D25 -3.11317 -0.00005 0.00093 -0.00791 -0.00679 -3.11996 D26 -3.11937 0.00035 -0.00015 0.00132 0.00143 -3.11794 D27 1.03999 0.00008 0.00209 -0.00577 -0.00358 1.03640 D28 -0.99400 0.00030 0.00099 -0.00202 -0.00095 -0.99495 D29 1.02804 0.00064 -0.00115 0.00469 0.00333 1.03137 D30 -2.11626 0.00040 -0.00579 0.00341 -0.00248 -2.11875 D31 -3.14019 0.00007 -0.00072 0.00125 0.00032 -3.13986 D32 -0.00130 -0.00016 -0.00536 -0.00003 -0.00549 -0.00679 D33 -0.99743 -0.00057 -0.00064 -0.00262 -0.00336 -1.00079 D34 2.14145 -0.00081 -0.00529 -0.00390 -0.00917 2.13228 D35 -0.96147 0.00010 -0.00111 -0.00440 -0.00523 -0.96669 D36 1.27609 -0.00032 -0.00175 -0.01106 -0.01294 1.26315 D37 -2.99010 0.00028 0.00201 -0.00837 -0.00777 -2.99787 D38 -3.11088 0.00025 -0.00086 -0.00004 -0.00046 -3.11133 D39 -0.87332 -0.00017 -0.00150 -0.00669 -0.00817 -0.88148 D40 1.14368 0.00043 0.00226 -0.00401 -0.00300 1.14068 D41 1.05335 -0.00039 -0.00174 -0.00550 -0.00686 1.04649 D42 -2.99227 -0.00081 -0.00237 -0.01216 -0.01457 -3.00684 D43 -0.97528 -0.00021 0.00138 -0.00947 -0.00940 -0.98468 D44 3.07992 0.00034 -0.00321 0.00846 0.00537 3.08528 D45 -1.16800 0.00011 -0.00242 0.00472 0.00244 -1.16555 D46 0.95628 0.00002 -0.00092 0.00084 -0.00012 0.95616 D47 1.08614 0.00034 -0.00384 0.00977 0.00573 1.09187 D48 3.12141 0.00011 -0.00305 0.00603 0.00280 3.12422 D49 -1.03750 0.00002 -0.00154 0.00215 0.00025 -1.03725 D50 -1.03028 -0.00009 -0.00421 0.00398 -0.00032 -1.03060 D51 1.00500 -0.00032 -0.00342 0.00024 -0.00325 1.00175 D52 3.12927 -0.00041 -0.00192 -0.00364 -0.00580 3.12347 D53 -0.02055 0.00019 0.00346 0.00234 0.00581 -0.01474 D54 -2.22457 0.00050 0.00132 0.00848 0.00975 -2.21482 D55 2.06814 0.00148 -0.00358 0.01925 0.01512 2.08326 D56 2.18158 -0.00022 0.00545 -0.00340 0.00210 2.18368 D57 -0.02243 0.00010 0.00331 0.00274 0.00604 -0.01639 D58 -2.01291 0.00108 -0.00159 0.01351 0.01140 -2.00151 D59 -2.11133 -0.00131 0.01091 -0.01632 -0.00487 -2.11620 D60 1.96784 -0.00100 0.00878 -0.01018 -0.00093 1.96691 D61 -0.02263 -0.00002 0.00387 0.00059 0.00444 -0.01820 D62 -1.86091 0.00057 -0.05870 0.04299 -0.01564 -1.87655 D63 2.33640 -0.00062 -0.06225 0.03678 -0.02487 2.31153 D64 0.21617 0.00021 -0.06192 0.04750 -0.01398 0.20219 D65 1.89639 -0.00046 0.05236 -0.04353 0.00879 1.90518 D66 -0.17796 -0.00030 0.05528 -0.04826 0.00661 -0.17135 D67 -2.29358 0.00032 0.05524 -0.04018 0.01446 -2.27912 D68 -0.00997 0.00004 0.00201 0.00201 0.00403 -0.00594 D69 2.09630 0.00029 0.00011 0.00867 0.00886 2.10516 D70 -2.12595 0.00016 0.00102 0.00568 0.00681 -2.11914 D71 -2.11660 -0.00020 0.00418 -0.00488 -0.00077 -2.11737 D72 -0.01034 0.00005 0.00228 0.00178 0.00406 -0.00627 D73 2.05060 -0.00007 0.00320 -0.00121 0.00201 2.05261 D74 2.10382 -0.00010 0.00358 -0.00223 0.00126 2.10508 D75 -2.07310 0.00016 0.00168 0.00443 0.00609 -2.06701 D76 -0.01217 0.00003 0.00259 0.00144 0.00404 -0.00813 D77 0.31776 -0.00015 -0.09550 0.07768 -0.01725 0.30052 D78 -1.74956 -0.00021 -0.08931 0.06817 -0.02198 -1.77155 D79 2.34094 -0.00099 -0.08935 0.06341 -0.02486 2.31607 D80 -0.33343 0.00017 0.09821 -0.07753 0.02009 -0.31335 D81 1.72653 0.00063 0.09299 -0.06798 0.02589 1.75241 D82 -2.35120 0.00056 0.09222 -0.06431 0.02679 -2.32441 Item Value Threshold Converged? Maximum Force 0.005664 0.000450 NO RMS Force 0.001052 0.000300 NO Maximum Displacement 0.094754 0.001800 NO RMS Displacement 0.017540 0.001200 NO Predicted change in Energy=-3.038793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029739 0.833471 -0.058612 2 6 0 0.472200 0.647638 -0.156591 3 6 0 -0.320662 3.128579 -0.231509 4 6 0 -1.437819 2.112098 -0.098488 5 1 0 -1.666209 -0.031464 0.041352 6 1 0 -2.459534 2.452450 -0.036889 7 6 0 0.880195 1.291324 -1.517250 8 1 0 0.532546 0.677117 -2.370812 9 6 0 0.419120 2.773017 -1.556822 10 1 0 -0.188445 3.040217 -2.443090 11 1 0 -0.681696 4.174112 -0.260429 12 1 0 0.786780 -0.412544 -0.121033 13 6 0 0.647155 2.916861 0.962390 14 1 0 1.505362 3.605852 0.862361 15 1 0 0.135142 3.184028 1.902793 16 6 0 1.120680 1.447300 1.003165 17 1 0 2.220546 1.384735 0.917528 18 1 0 0.852724 0.981898 1.967512 19 8 0 1.628676 3.546605 -1.713215 20 8 0 2.314704 1.335701 -1.679494 21 6 0 2.771608 2.688919 -1.539469 22 1 0 3.184107 2.838211 -0.528048 23 1 0 3.464618 2.895268 -2.368819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516559 0.000000 3 C 2.408362 2.605630 0.000000 4 C 1.342761 2.407528 1.516235 0.000000 5 H 1.078517 2.252366 3.445406 2.160226 0.000000 6 H 2.160065 3.444813 2.251622 1.078673 2.608700 7 C 2.446446 1.559547 2.543756 2.838969 3.265453 8 H 2.794896 2.215239 3.363665 3.332411 3.339931 9 C 2.847045 2.545722 1.558896 2.451892 3.842899 10 H 3.356075 3.374754 2.217291 2.814160 4.217993 11 H 3.364781 3.711910 1.106491 2.202237 4.329805 12 H 2.203676 1.106441 3.711897 3.364991 2.487719 13 C 2.862679 2.536158 1.551415 2.473908 3.859091 14 H 3.867949 3.294953 2.181445 3.437564 4.895200 15 H 3.275542 3.284500 2.183134 2.761949 4.129070 16 C 2.475573 1.550812 2.535466 2.863829 3.298269 17 H 3.438182 2.180311 3.289227 3.865874 4.228495 18 H 2.769634 2.183653 3.289493 3.285163 3.328966 19 O 4.143184 3.487768 2.483972 3.750806 5.170817 20 O 3.750305 2.487466 3.500889 4.145335 4.547320 21 C 4.481725 3.371417 3.386176 4.486471 5.440009 22 H 4.689973 3.505856 3.529257 4.698293 5.664346 23 H 5.457775 4.347454 4.353260 5.459088 6.379660 6 7 8 9 10 6 H 0.000000 7 C 3.833206 0.000000 8 H 4.189456 1.107555 0.000000 9 C 3.271025 1.552279 2.251276 0.000000 10 H 3.360524 2.248954 2.471698 1.107249 0.000000 11 H 2.484914 3.511349 4.261112 2.203519 2.508590 12 H 4.330569 2.204839 2.512668 3.513469 4.273707 13 C 3.296324 2.974103 4.017439 2.533598 3.508666 14 H 4.226036 3.377932 4.469594 2.779565 3.756984 15 H 3.321131 3.979212 4.970536 3.495498 4.360285 16 C 3.861344 2.536662 3.510385 2.967027 4.015952 17 H 4.894290 2.780901 3.763409 3.360785 4.453944 18 H 4.141400 3.498581 4.360786 3.977066 4.977361 19 O 4.552000 2.384307 3.141321 1.444273 2.022641 20 O 5.170941 1.444337 2.021816 2.382051 3.123173 21 C 5.447798 2.351852 3.122799 2.354055 3.114780 22 H 5.678092 2.946080 3.885470 2.950895 3.883593 23 H 6.381972 3.158646 3.676580 3.154258 3.656692 11 12 13 14 15 11 H 0.000000 12 H 4.818015 0.000000 13 C 2.200412 3.504031 0.000000 14 H 2.523252 4.198920 1.105094 0.000000 15 H 2.515357 4.178017 1.103582 1.771422 0.000000 16 C 3.504388 2.198711 1.544506 2.197079 2.190169 17 H 4.194189 2.522797 2.196584 2.334073 2.925255 18 H 4.184304 2.512138 2.190116 2.921033 2.317000 19 O 2.800388 4.349562 2.918702 2.579207 3.929074 20 O 4.364486 2.796375 3.501476 3.502806 4.582530 21 C 3.970775 3.945956 3.290069 2.865822 4.364087 22 H 4.098864 4.059586 2.943419 2.310995 3.914686 23 H 4.824176 4.813001 4.362971 3.845015 5.423603 16 17 18 19 20 16 C 0.000000 17 H 1.104967 0.000000 18 H 1.103795 1.770786 0.000000 19 O 3.470427 3.456126 4.552755 0.000000 20 O 2.938505 2.599191 3.945025 2.315139 0.000000 21 C 3.275999 2.835736 4.346832 1.439482 1.435119 22 H 2.921811 2.265112 3.887038 2.079858 2.083080 23 H 4.354416 3.824854 5.411723 2.055417 2.056628 21 22 23 21 C 0.000000 22 H 1.102458 0.000000 23 H 1.100302 1.862895 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 -2.017411 -0.691496 -0.648996 2 6 0 -0.789150 -1.304437 -0.004301 3 6 0 -0.803356 1.300731 -0.051243 4 6 0 -2.023617 0.651018 -0.673984 5 1 0 -2.793475 -1.335478 -1.031369 6 1 0 -2.805583 1.272724 -1.080858 7 6 0 0.419645 -0.784983 -0.841657 8 1 0 0.445387 -1.257455 -1.843049 9 6 0 0.418521 0.767198 -0.859027 10 1 0 0.460141 1.214038 -1.871254 11 1 0 -0.832613 2.406397 -0.082373 12 1 0 -0.804655 -2.410716 0.006514 13 6 0 -0.702811 0.797156 1.412721 14 1 0 0.211598 1.208342 1.877496 15 1 0 -1.555789 1.186206 1.994925 16 6 0 -0.689325 -0.747060 1.439440 17 1 0 0.235006 -1.125356 1.912152 18 1 0 -1.531001 -1.130182 2.042070 19 8 0 1.668520 1.158063 -0.250217 20 8 0 1.682082 -1.157033 -0.246728 21 6 0 2.300661 0.002342 0.330139 22 1 0 2.133007 0.008608 1.419757 23 1 0 3.354221 0.011820 0.012986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9941096 1.1828316 1.0809879 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 389.0575722389 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002482 0.003435 0.000912 Ang= -0.50 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) = -0.113588794140 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.000552131 0.000627776 0.000011089 2 6 0.000933296 0.001446131 -0.001658446 3 6 0.001912081 -0.000349114 -0.001185478 4 6 -0.000312031 -0.000916828 -0.000238151 5 1 0.000464238 -0.000126212 0.000192837 6 1 0.000320916 0.000358366 0.000210943 7 6 0.000345190 -0.003300964 0.001990380 8 1 0.000307221 0.000715189 -0.000130570 9 6 -0.002121284 0.002502280 0.001706659 10 1 0.000373291 -0.000293211 -0.000011177 11 1 -0.000124727 0.000090047 -0.000030215 12 1 -0.000150947 -0.000164695 -0.000177931 13 6 -0.000319133 -0.000295671 -0.000444634 14 1 -0.000173194 -0.000145502 0.000000996 15 1 0.000120054 0.000106169 -0.000001905 16 6 -0.000305969 0.000167260 -0.000278210 17 1 -0.000128352 0.000000283 0.000088903 18 1 0.000077933 -0.000017812 -0.000138495 19 8 -0.000480077 -0.000323158 -0.000390492 20 8 -0.000540478 -0.001548546 -0.000257396 21 6 0.000887399 0.002396767 0.001743432 22 1 -0.000244720 -0.000449931 -0.001321299 23 1 -0.000288576 -0.000478625 0.000319159 ------------------------------------------------------------------- Cartesian Forces: Max 0.003300964 RMS 0.000922272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002334193 RMS 0.000372023 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 Update second derivatives using D2CorX and points 12 13 DE= -3.17D-04 DEPred=-3.04D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 1.7226D+00 2.7701D-01 Trust test= 1.04D+00 RLast= 9.23D-02 DXMaxT set to 1.02D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00555 0.00783 0.01446 0.01747 Eigenvalues --- 0.01849 0.02184 0.02860 0.03266 0.03738 Eigenvalues --- 0.04106 0.04461 0.04685 0.05050 0.05092 Eigenvalues --- 0.05163 0.05226 0.05652 0.06773 0.06976 Eigenvalues --- 0.07440 0.07788 0.07950 0.07965 0.08297 Eigenvalues --- 0.08499 0.08698 0.09606 0.09964 0.10409 Eigenvalues --- 0.10642 0.11860 0.12036 0.15670 0.16000 Eigenvalues --- 0.16344 0.18686 0.21288 0.22404 0.24999 Eigenvalues --- 0.25905 0.26452 0.27419 0.28255 0.29761 Eigenvalues --- 0.30538 0.31106 0.31446 0.31464 0.31569 Eigenvalues --- 0.31581 0.31582 0.31584 0.31626 0.31762 Eigenvalues --- 0.32474 0.36632 0.37180 0.37368 0.38463 Eigenvalues --- 0.39660 0.50674 0.53679 RFO step: Lambda=-1.04568852D-04 EMin= 1.09159442D-03 Quartic linear search produced a step of 0.10922. Iteration 1 RMS(Cart)= 0.00468494 RMS(Int)= 0.00001761 Iteration 2 RMS(Cart)= 0.00001861 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86588 0.00006 0.00008 0.00117 0.00125 2.86714 R2 2.53745 -0.00034 -0.00042 -0.00073 -0.00114 2.53631 R3 2.03810 -0.00015 -0.00010 -0.00026 -0.00037 2.03774 R4 2.94712 -0.00233 -0.00008 -0.00778 -0.00786 2.93926 R5 2.09087 0.00011 0.00008 0.00048 0.00055 2.09142 R6 2.93061 -0.00043 0.00022 -0.00143 -0.00121 2.92940 R7 2.86527 0.00018 0.00014 0.00132 0.00147 2.86674 R8 2.94589 -0.00219 -0.00017 -0.00742 -0.00759 2.93829 R9 2.09096 0.00013 0.00008 0.00050 0.00057 2.09154 R10 2.93175 -0.00064 0.00013 -0.00170 -0.00157 2.93018 R11 2.03840 -0.00018 -0.00011 -0.00036 -0.00046 2.03793 R12 2.09298 -0.00039 -0.00019 -0.00131 -0.00150 2.09147 R13 2.93338 0.00152 0.00116 0.00573 0.00688 2.94026 R14 2.72940 -0.00043 0.00092 -0.00066 0.00027 2.72967 R15 2.09240 -0.00027 -0.00012 -0.00102 -0.00114 2.09125 R16 2.72928 -0.00039 0.00082 -0.00024 0.00058 2.72986 R17 2.08833 -0.00023 0.00006 -0.00071 -0.00064 2.08768 R18 2.08547 -0.00003 0.00003 0.00012 0.00016 2.08562 R19 2.91869 -0.00033 0.00024 -0.00067 -0.00043 2.91827 R20 2.08809 -0.00013 0.00012 -0.00044 -0.00032 2.08777 R21 2.08587 -0.00013 0.00001 -0.00017 -0.00017 2.08571 R22 2.72023 0.00023 0.00072 -0.00113 -0.00040 2.71982 R23 2.71198 0.00147 0.00106 0.00409 0.00516 2.71714 R24 2.08334 -0.00136 -0.00029 -0.00365 -0.00394 2.07941 R25 2.07927 -0.00051 -0.00028 -0.00164 -0.00192 2.07735 A1 1.99956 0.00003 0.00008 0.00025 0.00033 1.99989 A2 2.08537 -0.00047 -0.00026 -0.00320 -0.00347 2.08190 A3 2.19823 0.00043 0.00018 0.00291 0.00309 2.20131 A4 1.83888 0.00028 0.00005 0.00315 0.00320 1.84208 A5 1.97895 -0.00007 -0.00042 -0.00148 -0.00191 1.97704 A6 1.87824 -0.00018 -0.00060 -0.00205 -0.00264 1.87560 A7 1.92745 -0.00011 -0.00002 -0.00059 -0.00061 1.92684 A8 1.90736 -0.00007 0.00083 -0.00049 0.00034 1.90770 A9 1.92961 0.00016 0.00019 0.00148 0.00167 1.93128 A10 1.84557 0.00012 -0.00024 -0.00004 -0.00029 1.84528 A11 1.97725 -0.00003 -0.00031 -0.00065 -0.00096 1.97629 A12 1.87615 -0.00010 -0.00042 -0.00088 -0.00130 1.87486 A13 1.92638 0.00002 0.00001 0.00032 0.00033 1.92671 A14 1.90401 -0.00007 0.00091 0.00058 0.00149 1.90550 A15 1.93116 0.00006 0.00008 0.00065 0.00073 1.93189 A16 2.00101 -0.00005 0.00004 -0.00053 -0.00050 2.00051 A17 2.19768 0.00046 0.00018 0.00317 0.00335 2.20103 A18 2.08446 -0.00041 -0.00022 -0.00267 -0.00289 2.08157 A19 1.94055 0.00044 0.00035 0.00526 0.00561 1.94615 A20 1.91612 -0.00014 -0.00023 -0.00084 -0.00108 1.91504 A21 1.95036 -0.00006 0.00125 0.00051 0.00178 1.95215 A22 2.00035 -0.00031 -0.00087 -0.00343 -0.00430 1.99605 A23 1.81545 -0.00007 -0.00008 -0.00165 -0.00176 1.81370 A24 1.83674 0.00013 -0.00035 -0.00016 -0.00052 1.83622 A25 1.91452 0.00004 -0.00016 0.00053 0.00037 1.91489 A26 1.94449 0.00033 0.00014 0.00420 0.00434 1.94883 A27 1.94693 -0.00014 0.00102 -0.00010 0.00092 1.94784 A28 1.99735 -0.00023 -0.00063 -0.00216 -0.00279 1.99456 A29 1.83928 -0.00004 -0.00019 -0.00155 -0.00174 1.83754 A30 1.81688 0.00000 -0.00013 -0.00136 -0.00150 1.81539 A31 1.90680 -0.00001 0.00024 -0.00018 0.00006 1.90687 A32 1.91060 -0.00002 -0.00016 0.00040 0.00024 1.91083 A33 1.91922 0.00006 -0.00002 0.00059 0.00057 1.91979 A34 1.86137 -0.00003 -0.00030 -0.00116 -0.00146 1.85991 A35 1.93640 -0.00003 0.00037 -0.00021 0.00015 1.93655 A36 1.92846 0.00002 -0.00013 0.00051 0.00038 1.92885 A37 1.92056 0.00008 -0.00012 -0.00010 -0.00022 1.92033 A38 1.90611 -0.00003 0.00030 0.00042 0.00072 1.90684 A39 1.91180 -0.00003 -0.00014 -0.00010 -0.00024 1.91156 A40 1.93585 -0.00001 0.00034 0.00015 0.00049 1.93634 A41 1.92817 0.00000 -0.00007 0.00064 0.00057 1.92874 A42 1.86030 -0.00002 -0.00032 -0.00103 -0.00135 1.85895 A43 1.91001 0.00008 0.00100 0.00013 0.00109 1.91110 A44 1.91157 -0.00033 0.00105 -0.00126 -0.00023 1.91134 A45 1.87262 0.00009 -0.00077 -0.00097 -0.00176 1.87087 A46 1.90406 0.00042 0.00067 0.00544 0.00611 1.91017 A47 1.87273 0.00015 -0.00016 0.00077 0.00060 1.87333 A48 1.91381 -0.00011 0.00049 0.00045 0.00094 1.91475 A49 1.87949 -0.00052 -0.00032 -0.00602 -0.00635 1.87314 A50 2.01579 -0.00004 -0.00001 0.00014 0.00012 2.01591 D1 -1.03258 0.00006 -0.00020 0.00062 0.00043 -1.03215 D2 3.14082 0.00005 0.00004 0.00010 0.00015 3.14097 D3 1.00112 0.00003 0.00050 0.00066 0.00116 1.00227 D4 2.11681 0.00010 0.00036 0.00502 0.00538 2.12219 D5 0.00703 0.00009 0.00060 0.00451 0.00511 0.01214 D6 -2.13268 0.00007 0.00106 0.00506 0.00611 -2.12656 D7 -0.00172 -0.00006 0.00002 0.00128 0.00131 -0.00041 D8 -3.13415 0.00005 0.00071 0.00510 0.00582 -3.12832 D9 3.13149 -0.00011 -0.00058 -0.00349 -0.00408 3.12741 D10 -0.00094 0.00000 0.00010 0.00033 0.00043 -0.00050 D11 -1.24374 0.00003 0.00070 -0.00479 -0.00408 -1.24782 D12 0.98830 -0.00016 -0.00036 -0.00596 -0.00631 0.98198 D13 3.01939 -0.00013 -0.00018 -0.00637 -0.00656 3.01283 D14 0.89940 0.00005 0.00021 -0.00496 -0.00475 0.89465 D15 3.13144 -0.00013 -0.00086 -0.00613 -0.00698 3.12446 D16 -1.12065 -0.00010 -0.00068 -0.00654 -0.00723 -1.12788 D17 3.02570 0.00013 0.00097 -0.00382 -0.00283 3.02287 D18 -1.02544 -0.00005 -0.00009 -0.00499 -0.00507 -1.03051 D19 1.00566 -0.00003 0.00009 -0.00540 -0.00532 1.00034 D20 -0.94811 -0.00008 -0.00065 -0.00347 -0.00412 -0.95223 D21 -3.07695 -0.00010 -0.00120 -0.00386 -0.00506 -3.08201 D22 1.17488 -0.00005 -0.00091 -0.00281 -0.00372 1.17116 D23 1.04024 0.00012 -0.00048 -0.00110 -0.00158 1.03866 D24 -1.08861 0.00009 -0.00103 -0.00149 -0.00252 -1.09112 D25 -3.11996 0.00015 -0.00074 -0.00043 -0.00117 -3.12113 D26 -3.11794 0.00004 0.00016 -0.00120 -0.00105 -3.11899 D27 1.03640 0.00001 -0.00039 -0.00160 -0.00198 1.03442 D28 -0.99495 0.00007 -0.00010 -0.00054 -0.00064 -0.99559 D29 1.03137 -0.00008 0.00036 -0.00087 -0.00051 1.03086 D30 -2.11875 -0.00018 -0.00027 -0.00439 -0.00466 -2.12340 D31 -3.13986 0.00000 0.00004 -0.00089 -0.00086 -3.14072 D32 -0.00679 -0.00010 -0.00060 -0.00441 -0.00500 -0.01180 D33 -1.00079 -0.00001 -0.00037 -0.00111 -0.00148 -1.00227 D34 2.13228 -0.00011 -0.00100 -0.00463 -0.00562 2.12666 D35 -0.96669 0.00001 -0.00057 -0.00460 -0.00517 -0.97186 D36 1.26315 -0.00001 -0.00141 -0.00385 -0.00526 1.25789 D37 -2.99787 0.00012 -0.00085 -0.00297 -0.00380 -3.00167 D38 -3.11133 -0.00003 -0.00005 -0.00397 -0.00402 -3.11535 D39 -0.88148 -0.00005 -0.00089 -0.00322 -0.00411 -0.88559 D40 1.14068 0.00007 -0.00033 -0.00234 -0.00265 1.13803 D41 1.04649 -0.00008 -0.00075 -0.00536 -0.00611 1.04038 D42 -3.00684 -0.00010 -0.00159 -0.00461 -0.00620 -3.01305 D43 -0.98468 0.00003 -0.00103 -0.00373 -0.00475 -0.98943 D44 3.08528 0.00004 0.00059 -0.00146 -0.00087 3.08441 D45 -1.16555 -0.00001 0.00027 -0.00273 -0.00246 -1.16801 D46 0.95616 0.00004 -0.00001 -0.00146 -0.00147 0.95469 D47 1.09187 -0.00001 0.00063 -0.00124 -0.00061 1.09126 D48 3.12422 -0.00006 0.00031 -0.00251 -0.00220 3.12202 D49 -1.03725 -0.00001 0.00003 -0.00124 -0.00121 -1.03846 D50 -1.03060 -0.00003 -0.00004 -0.00244 -0.00247 -1.03307 D51 1.00175 -0.00007 -0.00035 -0.00370 -0.00406 0.99769 D52 3.12347 -0.00002 -0.00063 -0.00244 -0.00307 3.12040 D53 -0.01474 0.00011 0.00063 0.00724 0.00788 -0.00686 D54 -2.21482 -0.00020 0.00107 0.00283 0.00391 -2.21091 D55 2.08326 -0.00006 0.00165 0.00651 0.00816 2.09142 D56 2.18368 0.00035 0.00023 0.01097 0.01120 2.19487 D57 -0.01639 0.00004 0.00066 0.00656 0.00722 -0.00918 D58 -2.00151 0.00018 0.00125 0.01024 0.01148 -1.99003 D59 -2.11620 0.00019 -0.00053 0.00717 0.00664 -2.10956 D60 1.96691 -0.00012 -0.00010 0.00276 0.00266 1.96957 D61 -0.01820 0.00002 0.00048 0.00644 0.00692 -0.01128 D62 -1.87655 0.00017 -0.00171 0.00196 0.00025 -1.87630 D63 2.31153 -0.00029 -0.00272 -0.00360 -0.00632 2.30522 D64 0.20219 0.00004 -0.00153 0.00113 -0.00041 0.20178 D65 1.90518 -0.00024 0.00096 -0.01258 -0.01164 1.89355 D66 -0.17135 -0.00020 0.00072 -0.01224 -0.01151 -0.18286 D67 -2.27912 0.00008 0.00158 -0.00845 -0.00687 -2.28599 D68 -0.00594 0.00003 0.00044 0.00367 0.00412 -0.00182 D69 2.10516 0.00004 0.00097 0.00423 0.00520 2.11036 D70 -2.11914 0.00001 0.00074 0.00345 0.00420 -2.11495 D71 -2.11737 0.00002 -0.00008 0.00364 0.00356 -2.11381 D72 -0.00627 0.00003 0.00044 0.00420 0.00464 -0.00163 D73 2.05261 0.00000 0.00022 0.00342 0.00364 2.05625 D74 2.10508 0.00006 0.00014 0.00489 0.00503 2.11011 D75 -2.06701 0.00008 0.00067 0.00545 0.00612 -2.06089 D76 -0.00813 0.00005 0.00044 0.00467 0.00511 -0.00301 D77 0.30052 0.00025 -0.00188 0.01338 0.01150 0.31201 D78 -1.77155 0.00010 -0.00240 0.01043 0.00804 -1.76351 D79 2.31607 -0.00023 -0.00272 0.00631 0.00359 2.31966 D80 -0.31335 -0.00018 0.00219 -0.00877 -0.00656 -0.31991 D81 1.75241 0.00032 0.00283 -0.00258 0.00024 1.75266 D82 -2.32441 -0.00015 0.00293 -0.00620 -0.00327 -2.32768 Item Value Threshold Converged? Maximum Force 0.002334 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.018168 0.001800 NO RMS Displacement 0.004689 0.001200 NO Predicted change in Energy=-5.528941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030512 0.834809 -0.058857 2 6 0 0.471664 0.646881 -0.159430 3 6 0 -0.318181 3.128555 -0.233509 4 6 0 -1.437135 2.113310 -0.097334 5 1 0 -1.664541 -0.031071 0.046221 6 1 0 -2.456604 2.458325 -0.029110 7 6 0 0.882088 1.288366 -1.515630 8 1 0 0.540111 0.677969 -2.373174 9 6 0 0.415520 2.772101 -1.557241 10 1 0 -0.192423 3.033236 -2.444301 11 1 0 -0.678803 4.174562 -0.262052 12 1 0 0.782897 -0.414629 -0.124911 13 6 0 0.649893 2.915196 0.958809 14 1 0 1.509695 3.601434 0.857310 15 1 0 0.140438 3.186103 1.899628 16 6 0 1.119048 1.444525 1.001470 17 1 0 2.218856 1.378324 0.920110 18 1 0 0.847265 0.979734 1.964940 19 8 0 1.623796 3.546765 -1.720867 20 8 0 2.316943 1.337759 -1.674599 21 6 0 2.769200 2.695414 -1.534465 22 1 0 3.178403 2.847825 -0.524442 23 1 0 3.464441 2.895897 -2.362035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517223 0.000000 3 C 2.408150 2.605388 0.000000 4 C 1.342158 2.407858 1.517011 0.000000 5 H 1.078324 2.250618 3.445891 2.161178 0.000000 6 H 2.161117 3.445731 2.250298 1.078428 2.613452 7 C 2.446618 1.555387 2.543772 2.840931 3.265825 8 H 2.801342 2.215020 3.364551 3.339035 3.349135 9 C 2.844163 2.544325 1.554877 2.449013 3.841291 10 H 3.350494 3.369916 2.216416 2.811374 4.214238 11 H 3.364363 3.711959 1.106795 2.202489 4.330596 12 H 2.203158 1.106734 3.711915 3.364487 2.483214 13 C 2.861366 2.535247 1.550585 2.472680 3.856153 14 H 3.866035 3.292514 2.180512 3.436519 4.891700 15 H 3.276488 3.285891 2.182640 2.761788 4.128350 16 C 2.473187 1.550171 2.535105 2.861593 3.292150 17 H 3.436885 2.180159 3.291003 3.865445 4.222658 18 H 2.764562 2.182846 3.287685 3.279702 3.318490 19 O 4.142744 3.489244 2.481614 3.749660 5.170751 20 O 3.750871 2.485579 3.496794 4.145159 4.548310 21 C 4.480746 3.371332 3.378168 4.483017 5.439701 22 H 4.688706 3.507680 3.519879 4.693093 5.662844 23 H 5.455026 4.343530 4.346605 5.455892 6.377561 6 7 8 9 10 6 H 0.000000 7 C 3.837370 0.000000 8 H 4.200549 1.106758 0.000000 9 C 3.268446 1.555920 2.250924 0.000000 10 H 3.360087 2.249794 2.467579 1.106644 0.000000 11 H 2.481997 3.512544 4.262482 2.200444 2.510259 12 H 4.330982 2.200939 2.511455 3.513087 4.268324 13 C 3.291662 2.970411 4.014891 2.530992 3.507790 14 H 4.221843 3.372687 4.463493 2.777602 3.757751 15 H 3.315767 3.976863 4.970646 3.492423 4.359344 16 C 3.856834 2.533047 3.508703 2.967223 4.014635 17 H 4.891558 2.779905 3.762234 3.366290 4.457831 18 H 4.132555 3.494401 4.359431 3.975518 4.973854 19 O 4.549330 2.385921 3.135262 1.444579 2.021316 20 O 5.172045 1.444479 2.020015 2.384642 3.124740 21 C 5.443467 2.354004 3.121275 2.355040 3.116591 22 H 5.670129 2.947445 3.884156 2.950582 3.883646 23 H 6.379089 3.157389 3.670290 3.155778 3.660366 11 12 13 14 15 11 H 0.000000 12 H 4.818303 0.000000 13 C 2.200441 3.504265 0.000000 14 H 2.524078 4.197827 1.104755 0.000000 15 H 2.514173 4.180524 1.103665 1.770252 0.000000 16 C 3.504548 2.199587 1.544280 2.196735 2.190311 17 H 4.196770 2.523633 2.196615 2.334325 2.923584 18 H 4.182738 2.513139 2.190266 2.922151 2.317743 19 O 2.797183 4.352796 2.920279 2.581280 3.929175 20 O 4.360875 2.797444 3.493165 3.490908 4.574784 21 C 3.961772 3.950267 3.279662 2.850933 4.352490 22 H 4.087434 4.067146 2.932223 2.293851 3.901254 23 H 4.817819 4.811963 4.353166 3.831840 5.412485 16 17 18 19 20 16 C 0.000000 17 H 1.104798 0.000000 18 H 1.103708 1.769690 0.000000 19 O 3.476392 3.468573 4.558270 0.000000 20 O 2.933887 2.596879 3.941367 2.315665 0.000000 21 C 3.273941 2.839462 4.345484 1.439269 1.437847 22 H 2.922088 2.273081 3.888572 2.082488 2.084532 23 H 4.349772 3.824525 5.407772 2.054921 2.053562 21 22 23 21 C 0.000000 22 H 1.100374 0.000000 23 H 1.099284 1.860343 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 -2.019247 -0.681783 -0.652773 2 6 0 -0.790793 -1.303635 -0.015463 3 6 0 -0.797832 1.301612 -0.041645 4 6 0 -2.022474 0.660302 -0.666381 5 1 0 -2.797694 -1.323292 -1.033914 6 1 0 -2.804017 1.290013 -1.060922 7 6 0 0.417676 -0.783517 -0.845107 8 1 0 0.449674 -1.246909 -1.849676 9 6 0 0.416641 0.772366 -0.855646 10 1 0 0.457301 1.220601 -1.866633 11 1 0 -0.824728 2.407847 -0.064343 12 1 0 -0.810905 -2.410186 -0.015247 13 6 0 -0.696906 0.785908 1.417182 14 1 0 0.219929 1.188976 1.883480 15 1 0 -1.546106 1.175279 2.004826 16 6 0 -0.691196 -0.758288 1.432193 17 1 0 0.229436 -1.145233 1.904729 18 1 0 -1.535816 -1.142305 2.029954 19 8 0 1.670743 1.158082 -0.251278 20 8 0 1.679418 -1.157566 -0.249611 21 6 0 2.297731 0.002128 0.333658 22 1 0 2.129418 0.005003 1.421080 23 1 0 3.350615 0.005522 0.017671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947611 1.1843024 1.0816904 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 389.1387707717 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003235 -0.000239 0.000819 Ang= -0.38 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) = -0.113658035036 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 -0.000288313 -0.000026978 0.000116917 2 6 0.000327679 0.000475085 -0.000733022 3 6 0.000579178 -0.000134501 -0.000410115 4 6 -0.000383213 -0.000196825 -0.000040768 5 1 0.000166589 -0.000049570 0.000062356 6 1 0.000130346 0.000125203 0.000074414 7 6 0.000559122 -0.000781157 0.000442585 8 1 0.000021566 0.000280433 -0.000252574 9 6 -0.000105253 0.000820054 0.000373034 10 1 0.000101940 -0.000152274 -0.000151826 11 1 -0.000119505 0.000098899 0.000083431 12 1 -0.000087613 -0.000176488 0.000037625 13 6 -0.000128389 -0.000092531 0.000129624 14 1 0.000020999 -0.000024232 0.000000121 15 1 0.000083106 0.000033997 0.000022382 16 6 0.000018282 0.000114578 0.000167042 17 1 -0.000007482 0.000040818 0.000014193 18 1 0.000020427 0.000003235 -0.000018238 19 8 -0.000094575 -0.000376503 -0.000088591 20 8 -0.000402926 -0.000259351 0.000308305 21 6 -0.000187433 0.000531545 0.000448596 22 1 -0.000331218 -0.000265401 -0.000552663 23 1 0.000106684 0.000011964 -0.000032826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820054 RMS 0.000283795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667216 RMS 0.000122487 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 12 13 14 DE= -6.92D-05 DEPred=-5.53D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 1.7226D+00 1.5550D-01 Trust test= 1.25D+00 RLast= 5.18D-02 DXMaxT set to 1.02D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00110 0.00530 0.00754 0.01443 0.01744 Eigenvalues --- 0.01828 0.02155 0.02857 0.03267 0.03695 Eigenvalues --- 0.04084 0.04465 0.04528 0.05040 0.05053 Eigenvalues --- 0.05187 0.05236 0.05637 0.06478 0.06960 Eigenvalues --- 0.07280 0.07792 0.07961 0.07979 0.08313 Eigenvalues --- 0.08537 0.08579 0.09575 0.09950 0.10346 Eigenvalues --- 0.10622 0.11844 0.12040 0.15388 0.15995 Eigenvalues --- 0.16346 0.18674 0.21542 0.22629 0.24961 Eigenvalues --- 0.25947 0.26501 0.27361 0.28324 0.29274 Eigenvalues --- 0.30300 0.31047 0.31438 0.31464 0.31576 Eigenvalues --- 0.31581 0.31582 0.31585 0.31610 0.31806 Eigenvalues --- 0.32265 0.35962 0.37282 0.38001 0.38945 Eigenvalues --- 0.39347 0.51683 0.55153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-6.00941861D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33584 -0.33584 Iteration 1 RMS(Cart)= 0.00380092 RMS(Int)= 0.00001491 Iteration 2 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86714 0.00017 0.00042 0.00062 0.00104 2.86818 R2 2.53631 0.00005 -0.00038 0.00006 -0.00032 2.53599 R3 2.03774 -0.00005 -0.00012 -0.00018 -0.00030 2.03743 R4 2.93926 -0.00045 -0.00264 -0.00006 -0.00270 2.93655 R5 2.09142 0.00015 0.00019 0.00051 0.00070 2.09212 R6 2.92940 0.00017 -0.00041 0.00113 0.00072 2.93012 R7 2.86674 0.00023 0.00049 0.00082 0.00131 2.86805 R8 2.93829 -0.00025 -0.00255 0.00069 -0.00186 2.93643 R9 2.09154 0.00013 0.00019 0.00043 0.00062 2.09216 R10 2.93018 0.00008 -0.00053 0.00087 0.00035 2.93053 R11 2.03793 -0.00008 -0.00016 -0.00027 -0.00043 2.03751 R12 2.09147 0.00003 -0.00051 0.00041 -0.00009 2.09138 R13 2.94026 0.00031 0.00231 0.00076 0.00306 2.94332 R14 2.72967 -0.00057 0.00009 -0.00086 -0.00077 2.72890 R15 2.09125 0.00003 -0.00038 0.00031 -0.00008 2.09118 R16 2.72986 -0.00044 0.00019 -0.00055 -0.00036 2.72949 R17 2.08768 0.00000 -0.00022 0.00017 -0.00004 2.08764 R18 2.08562 -0.00001 0.00005 -0.00001 0.00004 2.08566 R19 2.91827 -0.00012 -0.00014 -0.00010 -0.00024 2.91802 R20 2.08777 -0.00001 -0.00011 0.00008 -0.00003 2.08773 R21 2.08571 -0.00002 -0.00006 0.00001 -0.00004 2.08566 R22 2.71982 -0.00026 -0.00013 -0.00122 -0.00136 2.71847 R23 2.71714 0.00011 0.00173 0.00016 0.00190 2.71904 R24 2.07941 -0.00067 -0.00132 -0.00140 -0.00272 2.07669 R25 2.07735 0.00009 -0.00065 0.00060 -0.00005 2.07730 A1 1.99989 -0.00002 0.00011 -0.00022 -0.00011 1.99978 A2 2.08190 -0.00016 -0.00116 -0.00066 -0.00183 2.08008 A3 2.20131 0.00017 0.00104 0.00088 0.00191 2.20322 A4 1.84208 0.00015 0.00108 0.00159 0.00267 1.84475 A5 1.97704 -0.00008 -0.00064 -0.00156 -0.00220 1.97484 A6 1.87560 -0.00007 -0.00089 -0.00096 -0.00186 1.87374 A7 1.92684 -0.00001 -0.00021 0.00080 0.00060 1.92744 A8 1.90770 -0.00002 0.00011 0.00064 0.00075 1.90845 A9 1.93128 0.00003 0.00056 -0.00040 0.00015 1.93143 A10 1.84528 0.00009 -0.00010 0.00033 0.00023 1.84551 A11 1.97629 -0.00006 -0.00032 -0.00122 -0.00154 1.97474 A12 1.87486 -0.00003 -0.00044 -0.00066 -0.00110 1.87376 A13 1.92671 0.00004 0.00011 0.00095 0.00106 1.92778 A14 1.90550 -0.00002 0.00050 0.00137 0.00187 1.90737 A15 1.93189 -0.00002 0.00024 -0.00067 -0.00043 1.93145 A16 2.00051 -0.00007 -0.00017 -0.00047 -0.00064 1.99986 A17 2.20103 0.00019 0.00113 0.00095 0.00207 2.20310 A18 2.08157 -0.00012 -0.00097 -0.00049 -0.00146 2.08011 A19 1.94615 0.00021 0.00188 0.00234 0.00423 1.95038 A20 1.91504 -0.00001 -0.00036 -0.00039 -0.00076 1.91428 A21 1.95215 -0.00011 0.00060 -0.00001 0.00061 1.95275 A22 1.99605 -0.00017 -0.00144 -0.00221 -0.00364 1.99241 A23 1.81370 0.00001 -0.00059 0.00026 -0.00034 1.81335 A24 1.83622 0.00006 -0.00017 -0.00011 -0.00029 1.83593 A25 1.91489 -0.00002 0.00012 -0.00036 -0.00024 1.91465 A26 1.94883 0.00019 0.00146 0.00148 0.00294 1.95177 A27 1.94784 -0.00005 0.00031 0.00184 0.00215 1.94999 A28 1.99456 -0.00013 -0.00094 -0.00191 -0.00285 1.99171 A29 1.83754 0.00000 -0.00058 -0.00050 -0.00110 1.83644 A30 1.81539 0.00000 -0.00050 -0.00055 -0.00105 1.81433 A31 1.90687 0.00001 0.00002 0.00017 0.00020 1.90706 A32 1.91083 0.00003 0.00008 0.00071 0.00079 1.91162 A33 1.91979 0.00000 0.00019 -0.00025 -0.00006 1.91974 A34 1.85991 -0.00002 -0.00049 -0.00043 -0.00092 1.85899 A35 1.93655 -0.00003 0.00005 -0.00028 -0.00023 1.93632 A36 1.92885 0.00001 0.00013 0.00008 0.00021 1.92906 A37 1.92033 0.00001 -0.00008 -0.00038 -0.00046 1.91988 A38 1.90684 0.00001 0.00024 0.00041 0.00066 1.90749 A39 1.91156 0.00001 -0.00008 0.00021 0.00013 1.91169 A40 1.93634 -0.00002 0.00017 -0.00017 -0.00001 1.93634 A41 1.92874 -0.00001 0.00019 0.00001 0.00021 1.92895 A42 1.85895 0.00000 -0.00045 -0.00006 -0.00051 1.85844 A43 1.91110 -0.00010 0.00037 -0.00070 -0.00038 1.91072 A44 1.91134 -0.00017 -0.00008 -0.00070 -0.00079 1.91055 A45 1.87087 0.00020 -0.00059 -0.00027 -0.00088 1.86999 A46 1.91017 0.00001 0.00205 -0.00029 0.00176 1.91193 A47 1.87333 0.00001 0.00020 0.00096 0.00117 1.87450 A48 1.91475 -0.00021 0.00032 -0.00220 -0.00188 1.91287 A49 1.87314 -0.00004 -0.00213 0.00151 -0.00062 1.87253 A50 2.01591 0.00004 0.00004 0.00033 0.00036 2.01627 D1 -1.03215 0.00004 0.00014 0.00043 0.00058 -1.03157 D2 3.14097 0.00000 0.00005 -0.00071 -0.00066 3.14032 D3 1.00227 0.00007 0.00039 0.00149 0.00188 1.00415 D4 2.12219 0.00004 0.00181 0.00035 0.00216 2.12435 D5 0.01214 0.00000 0.00172 -0.00080 0.00092 0.01305 D6 -2.12656 0.00006 0.00205 0.00141 0.00345 -2.12311 D7 -0.00041 -0.00004 0.00044 -0.00030 0.00014 -0.00027 D8 -3.12832 0.00000 0.00196 0.00038 0.00234 -3.12598 D9 3.12741 -0.00004 -0.00137 -0.00023 -0.00160 3.12581 D10 -0.00050 0.00000 0.00015 0.00046 0.00060 0.00010 D11 -1.24782 0.00005 -0.00137 -0.00014 -0.00150 -1.24933 D12 0.98198 -0.00003 -0.00212 -0.00157 -0.00369 0.97830 D13 3.01283 -0.00002 -0.00220 -0.00195 -0.00416 3.00867 D14 0.89465 0.00004 -0.00159 -0.00058 -0.00216 0.89249 D15 3.12446 -0.00004 -0.00234 -0.00201 -0.00435 3.12011 D16 -1.12788 -0.00004 -0.00243 -0.00239 -0.00482 -1.13270 D17 3.02287 0.00006 -0.00095 -0.00014 -0.00109 3.02178 D18 -1.03051 -0.00002 -0.00170 -0.00157 -0.00327 -1.03378 D19 1.00034 -0.00002 -0.00179 -0.00195 -0.00375 0.99659 D20 -0.95223 -0.00008 -0.00138 -0.00142 -0.00281 -0.95504 D21 -3.08201 -0.00007 -0.00170 -0.00123 -0.00293 -3.08494 D22 1.17116 -0.00008 -0.00125 -0.00151 -0.00276 1.16840 D23 1.03866 0.00006 -0.00053 0.00026 -0.00028 1.03838 D24 -1.09112 0.00007 -0.00085 0.00044 -0.00040 -1.09153 D25 -3.12113 0.00006 -0.00039 0.00016 -0.00023 -3.12137 D26 -3.11899 0.00005 -0.00035 0.00142 0.00107 -3.11792 D27 1.03442 0.00006 -0.00067 0.00161 0.00094 1.03536 D28 -0.99559 0.00006 -0.00021 0.00133 0.00111 -0.99448 D29 1.03086 -0.00004 -0.00017 0.00045 0.00028 1.03114 D30 -2.12340 -0.00008 -0.00156 -0.00017 -0.00173 -2.12513 D31 -3.14072 0.00003 -0.00029 0.00114 0.00085 -3.13988 D32 -0.01180 0.00000 -0.00168 0.00052 -0.00116 -0.01296 D33 -1.00227 -0.00005 -0.00050 -0.00097 -0.00147 -1.00373 D34 2.12666 -0.00008 -0.00189 -0.00159 -0.00347 2.12318 D35 -0.97186 0.00001 -0.00174 -0.00165 -0.00338 -0.97525 D36 1.25789 -0.00003 -0.00177 -0.00332 -0.00509 1.25281 D37 -3.00167 0.00005 -0.00128 -0.00190 -0.00316 -3.00484 D38 -3.11535 0.00000 -0.00135 -0.00092 -0.00227 -3.11762 D39 -0.88559 -0.00004 -0.00138 -0.00259 -0.00397 -0.88957 D40 1.13803 0.00004 -0.00089 -0.00117 -0.00205 1.13598 D41 1.04038 0.00001 -0.00205 -0.00159 -0.00364 1.03674 D42 -3.01305 -0.00003 -0.00208 -0.00326 -0.00535 -3.01839 D43 -0.98943 0.00005 -0.00159 -0.00184 -0.00343 -0.99285 D44 3.08441 0.00005 -0.00029 0.00052 0.00023 3.08463 D45 -1.16801 0.00005 -0.00083 0.00051 -0.00031 -1.16833 D46 0.95469 0.00008 -0.00049 0.00092 0.00042 0.95512 D47 1.09126 -0.00003 -0.00021 -0.00021 -0.00041 1.09085 D48 3.12202 -0.00003 -0.00074 -0.00021 -0.00095 3.12107 D49 -1.03846 0.00000 -0.00041 0.00019 -0.00021 -1.03867 D50 -1.03307 -0.00006 -0.00083 -0.00186 -0.00269 -1.03576 D51 0.99769 -0.00005 -0.00136 -0.00187 -0.00323 0.99446 D52 3.12040 -0.00002 -0.00103 -0.00147 -0.00249 3.11791 D53 -0.00686 0.00002 0.00265 0.00213 0.00478 -0.00208 D54 -2.21091 -0.00012 0.00131 0.00193 0.00324 -2.20767 D55 2.09142 -0.00005 0.00274 0.00383 0.00657 2.09799 D56 2.19487 0.00016 0.00376 0.00325 0.00701 2.20188 D57 -0.00918 0.00002 0.00242 0.00304 0.00547 -0.00371 D58 -1.99003 0.00008 0.00385 0.00495 0.00880 -1.98123 D59 -2.10956 0.00012 0.00223 0.00241 0.00463 -2.10493 D60 1.96957 -0.00002 0.00089 0.00220 0.00309 1.97266 D61 -0.01128 0.00004 0.00232 0.00411 0.00642 -0.00486 D62 -1.87630 -0.00003 0.00008 0.00090 0.00098 -1.87532 D63 2.30522 -0.00023 -0.00212 -0.00207 -0.00419 2.30103 D64 0.20178 -0.00006 -0.00014 0.00036 0.00021 0.20199 D65 1.89355 -0.00010 -0.00391 -0.00702 -0.01094 1.88261 D66 -0.18286 -0.00005 -0.00387 -0.00726 -0.01113 -0.19399 D67 -2.28599 0.00010 -0.00231 -0.00463 -0.00694 -2.29293 D68 -0.00182 0.00000 0.00138 0.00032 0.00171 -0.00011 D69 2.11036 0.00000 0.00175 0.00047 0.00222 2.11258 D70 -2.11495 -0.00002 0.00141 0.00030 0.00171 -2.11323 D71 -2.11381 0.00000 0.00120 0.00045 0.00165 -2.11216 D72 -0.00163 0.00001 0.00156 0.00060 0.00216 0.00053 D73 2.05625 -0.00001 0.00122 0.00043 0.00165 2.05790 D74 2.11011 0.00004 0.00169 0.00110 0.00280 2.11291 D75 -2.06089 0.00005 0.00205 0.00126 0.00331 -2.05758 D76 -0.00301 0.00003 0.00172 0.00108 0.00280 -0.00021 D77 0.31201 0.00005 0.00386 0.00778 0.01164 0.32366 D78 -1.76351 0.00018 0.00270 0.01073 0.01343 -1.75008 D79 2.31966 0.00010 0.00121 0.00987 0.01107 2.33073 D80 -0.31991 -0.00001 -0.00220 -0.00495 -0.00714 -0.32705 D81 1.75266 0.00001 0.00008 -0.00666 -0.00658 1.74608 D82 -2.32768 -0.00010 -0.00110 -0.00666 -0.00776 -2.33544 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.022369 0.001800 NO RMS Displacement 0.003804 0.001200 NO Predicted change in Energy=-1.152945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030931 0.835699 -0.058014 2 6 0 0.471476 0.646764 -0.161507 3 6 0 -0.316099 3.128466 -0.234826 4 6 0 -1.436662 2.114320 -0.095987 5 1 0 -1.663489 -0.030708 0.049902 6 1 0 -2.454650 2.462235 -0.024037 7 6 0 0.883352 1.286864 -1.516280 8 1 0 0.543885 0.679419 -2.376850 9 6 0 0.413928 2.771356 -1.559257 10 1 0 -0.195308 3.027412 -2.446858 11 1 0 -0.677009 4.174759 -0.261965 12 1 0 0.779951 -0.415919 -0.126469 13 6 0 0.652106 2.914300 0.957479 14 1 0 1.513070 3.598959 0.855435 15 1 0 0.144283 3.187015 1.898683 16 6 0 1.118988 1.443059 1.000755 17 1 0 2.218827 1.375267 0.921388 18 1 0 0.845331 0.978482 1.963772 19 8 0 1.621007 3.545971 -1.730086 20 8 0 2.317960 1.338962 -1.672915 21 6 0 2.766635 2.698787 -1.531973 22 1 0 3.166566 2.851981 -0.519924 23 1 0 3.468842 2.897940 -2.353932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517773 0.000000 3 C 2.408117 2.604706 0.000000 4 C 1.341987 2.408112 1.517706 0.000000 5 H 1.078164 2.249831 3.446290 2.161916 0.000000 6 H 2.161885 3.446309 2.249821 1.078203 2.616519 7 C 2.448381 1.553956 2.544073 2.843305 3.267311 8 H 2.807395 2.216766 3.365363 3.344226 3.356472 9 C 2.843961 2.543798 1.553893 2.448987 3.841434 10 H 3.347902 3.366737 2.217631 2.810924 4.212062 11 H 3.363952 3.711584 1.107123 2.202278 4.330861 12 H 2.202392 1.107105 3.711568 3.363988 2.479898 13 C 2.860843 2.535049 1.550768 2.472390 3.854705 14 H 3.865480 3.291587 2.180801 3.436609 4.890184 15 H 3.276962 3.286991 2.183402 2.762023 4.127926 16 C 2.472252 1.550551 2.535100 2.860906 3.289117 17 H 3.436756 2.180966 3.291867 3.865728 4.220028 18 H 2.761950 2.183258 3.287125 3.277229 3.312936 19 O 4.144174 3.491026 2.482437 3.750900 5.171935 20 O 3.751833 2.484551 3.494093 4.145488 4.549289 21 C 4.479415 3.369975 3.372012 4.480108 5.438610 22 H 4.679502 3.500707 3.505236 4.681194 5.653674 23 H 5.456375 4.342663 4.343907 5.456771 6.379359 6 7 8 9 10 6 H 0.000000 7 C 3.840644 0.000000 8 H 4.207776 1.106710 0.000000 9 C 3.268210 1.557538 2.249789 0.000000 10 H 3.360671 2.249221 2.462597 1.106603 0.000000 11 H 2.479790 3.513968 4.263886 2.200602 2.514398 12 H 4.330925 2.200394 2.513902 3.513627 4.265193 13 C 3.289327 2.970102 4.015489 2.532019 3.510045 14 H 4.220002 3.371552 4.462141 2.779168 3.761696 15 H 3.313097 3.977282 4.972716 3.493255 4.361711 16 C 3.854842 2.532861 3.510285 2.969031 4.015418 17 H 4.890472 2.780923 3.764041 3.370508 4.461245 18 H 4.128291 3.493896 4.361342 3.976461 4.973400 19 O 4.549293 2.386087 3.129795 1.444386 2.020314 20 O 5.172847 1.444073 2.019372 2.385373 3.125119 21 C 5.439821 2.353832 3.119660 2.353984 3.117390 22 H 5.656490 2.942003 3.879001 2.943422 3.878924 23 H 6.380126 3.159428 3.671203 3.159119 3.667614 11 12 13 14 15 11 H 0.000000 12 H 4.818238 0.000000 13 C 2.200534 3.504518 0.000000 14 H 2.525188 4.197719 1.104731 0.000000 15 H 2.513675 4.181680 1.103686 1.769645 0.000000 16 C 3.504604 2.200313 1.544151 2.196435 2.190367 17 H 4.198016 2.525216 2.196483 2.333934 2.922545 18 H 4.181819 2.513511 2.190286 2.922531 2.318042 19 O 2.798505 4.356092 2.925882 2.588315 3.934149 20 O 4.359169 2.799388 3.489374 3.485396 4.571267 21 C 3.956020 3.952689 3.273386 2.842790 4.345630 22 H 4.073003 4.065699 2.917038 2.276760 3.885370 23 H 4.816084 4.813874 4.347380 3.823154 5.405644 16 17 18 19 20 16 C 0.000000 17 H 1.104781 0.000000 18 H 1.103686 1.769321 0.000000 19 O 3.483067 3.478456 4.564895 0.000000 20 O 2.932044 2.596450 3.940061 2.315145 0.000000 21 C 3.272049 2.840911 4.344088 1.438552 1.438852 22 H 2.913778 2.270742 3.881608 2.082034 2.082966 23 H 4.346540 3.822144 5.404600 2.055144 2.053953 21 22 23 21 C 0.000000 22 H 1.098934 0.000000 23 H 1.099260 1.859319 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 -2.020477 -0.675003 -0.656737 2 6 0 -0.791838 -1.302680 -0.024200 3 6 0 -0.794254 1.302004 -0.034767 4 6 0 -2.021582 0.666973 -0.662326 5 1 0 -2.799810 -1.314548 -1.038916 6 1 0 -2.802098 1.301947 -1.049782 7 6 0 0.418075 -0.781427 -0.848328 8 1 0 0.454754 -1.237376 -1.856084 9 6 0 0.417526 0.776104 -0.853058 10 1 0 0.457636 1.225207 -1.863635 11 1 0 -0.820703 2.408699 -0.050518 12 1 0 -0.816086 -2.409498 -0.031036 13 6 0 -0.695318 0.777630 1.421298 14 1 0 0.222447 1.175261 1.890370 15 1 0 -1.543008 1.166133 2.011731 16 6 0 -0.693801 -0.766508 1.427390 17 1 0 0.224526 -1.158652 1.900084 18 1 0 -1.540640 -1.151889 2.021080 19 8 0 1.674416 1.157573 -0.252257 20 8 0 1.678046 -1.157569 -0.251387 21 6 0 2.294435 0.001380 0.337849 22 1 0 2.116755 0.002160 1.422324 23 1 0 3.349943 0.001675 0.030809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945928 1.1844890 1.0819885 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 389.1547403267 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002416 0.000254 0.000576 Ang= -0.29 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) = -0.113670141203 A.U. after 10 cycles NFock= 9 Conv=0.54D-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 0.000003357 -0.000076766 -0.000040809 2 6 0.000075218 -0.000003486 -0.000121544 3 6 0.000051465 -0.000025792 -0.000060706 4 6 -0.000060213 0.000050657 -0.000033778 5 1 0.000002474 -0.000005712 0.000026044 6 1 0.000012967 0.000007310 0.000020433 7 6 0.000220547 0.000128019 0.000037952 8 1 -0.000055517 0.000008381 -0.000052797 9 6 0.000285964 0.000097105 0.000114842 10 1 -0.000060493 0.000022514 -0.000013132 11 1 0.000007593 0.000002609 0.000014166 12 1 0.000000192 -0.000021820 0.000029462 13 6 -0.000045570 0.000005310 -0.000006461 14 1 0.000017860 0.000010232 -0.000019028 15 1 0.000010316 0.000004734 -0.000039989 16 6 0.000059059 0.000018989 0.000039514 17 1 -0.000014526 0.000009024 -0.000045595 18 1 -0.000011458 -0.000011936 -0.000028331 19 8 -0.000181905 -0.000108102 -0.000029553 20 8 -0.000137985 0.000086690 0.000262829 21 6 -0.000173427 -0.000241196 -0.000052269 22 1 -0.000009887 -0.000031963 0.000065181 23 1 0.000003970 0.000075200 -0.000066431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285964 RMS 0.000084071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287135 RMS 0.000047613 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 12 13 14 15 DE= -1.21D-05 DEPred=-1.15D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 1.7226D+00 1.2501D-01 Trust test= 1.05D+00 RLast= 4.17D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00118 0.00507 0.00720 0.01443 0.01747 Eigenvalues --- 0.01817 0.02129 0.02864 0.03249 0.03599 Eigenvalues --- 0.04074 0.04454 0.04597 0.05031 0.05087 Eigenvalues --- 0.05186 0.05230 0.05682 0.06577 0.06945 Eigenvalues --- 0.07281 0.07794 0.07960 0.07991 0.08403 Eigenvalues --- 0.08500 0.08580 0.09557 0.09960 0.10321 Eigenvalues --- 0.10768 0.11815 0.12044 0.15367 0.15993 Eigenvalues --- 0.16350 0.18671 0.21624 0.22453 0.24935 Eigenvalues --- 0.25933 0.26451 0.27281 0.28249 0.29021 Eigenvalues --- 0.30213 0.31025 0.31456 0.31469 0.31563 Eigenvalues --- 0.31582 0.31582 0.31586 0.31609 0.31862 Eigenvalues --- 0.32197 0.36753 0.37249 0.38077 0.38973 Eigenvalues --- 0.39373 0.49717 0.54030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-7.03521002D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99262 0.05396 -0.04658 Iteration 1 RMS(Cart)= 0.00221492 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86818 0.00002 0.00005 0.00006 0.00011 2.86829 R2 2.53599 0.00008 -0.00005 0.00009 0.00004 2.53603 R3 2.03743 0.00001 -0.00001 0.00000 -0.00002 2.03742 R4 2.93655 -0.00015 -0.00035 -0.00064 -0.00099 2.93556 R5 2.09212 0.00002 0.00002 0.00012 0.00014 2.09226 R6 2.93012 -0.00002 -0.00006 0.00014 0.00008 2.93019 R7 2.86805 0.00002 0.00006 0.00011 0.00017 2.86822 R8 2.93643 -0.00012 -0.00034 -0.00046 -0.00080 2.93564 R9 2.09216 0.00000 0.00002 0.00003 0.00005 2.09221 R10 2.93053 -0.00005 -0.00008 -0.00008 -0.00016 2.93037 R11 2.03751 -0.00001 -0.00002 -0.00006 -0.00008 2.03742 R12 2.09138 0.00005 -0.00007 0.00018 0.00011 2.09149 R13 2.94332 -0.00004 0.00030 -0.00016 0.00013 2.94345 R14 2.72890 -0.00027 0.00002 -0.00067 -0.00065 2.72825 R15 2.09118 0.00005 -0.00005 0.00014 0.00008 2.09126 R16 2.72949 -0.00029 0.00003 -0.00075 -0.00072 2.72877 R17 2.08764 0.00002 -0.00003 0.00014 0.00011 2.08775 R18 2.08566 -0.00004 0.00001 -0.00021 -0.00020 2.08546 R19 2.91802 0.00000 -0.00002 0.00003 0.00001 2.91804 R20 2.08773 -0.00001 -0.00001 0.00001 0.00000 2.08773 R21 2.08566 -0.00002 -0.00001 -0.00014 -0.00015 2.08551 R22 2.71847 -0.00003 -0.00001 -0.00015 -0.00015 2.71832 R23 2.71904 -0.00020 0.00023 -0.00051 -0.00029 2.71875 R24 2.07669 0.00005 -0.00016 -0.00008 -0.00024 2.07644 R25 2.07730 0.00007 -0.00009 0.00026 0.00017 2.07747 A1 1.99978 -0.00001 0.00002 0.00000 0.00001 1.99980 A2 2.08008 0.00000 -0.00015 -0.00018 -0.00033 2.07975 A3 2.20322 0.00001 0.00013 0.00017 0.00030 2.20352 A4 1.84475 0.00001 0.00013 0.00074 0.00087 1.84561 A5 1.97484 -0.00002 -0.00007 -0.00020 -0.00027 1.97457 A6 1.87374 0.00003 -0.00011 0.00013 0.00002 1.87377 A7 1.92744 0.00004 -0.00003 0.00038 0.00035 1.92779 A8 1.90845 -0.00007 0.00001 -0.00101 -0.00100 1.90745 A9 1.93143 0.00000 0.00008 -0.00006 0.00002 1.93145 A10 1.84551 0.00002 -0.00002 0.00035 0.00034 1.84585 A11 1.97474 -0.00001 -0.00003 -0.00011 -0.00014 1.97460 A12 1.87376 0.00003 -0.00005 0.00015 0.00010 1.87386 A13 1.92778 0.00002 0.00001 0.00021 0.00022 1.92800 A14 1.90737 -0.00006 0.00006 -0.00053 -0.00047 1.90690 A15 1.93145 0.00000 0.00004 -0.00009 -0.00005 1.93140 A16 1.99986 -0.00002 -0.00002 -0.00006 -0.00008 1.99978 A17 2.20310 0.00002 0.00014 0.00023 0.00037 2.20347 A18 2.08011 0.00000 -0.00012 -0.00018 -0.00030 2.07981 A19 1.95038 0.00001 0.00023 0.00076 0.00099 1.95137 A20 1.91428 0.00004 -0.00004 0.00018 0.00014 1.91442 A21 1.95275 -0.00010 0.00008 -0.00236 -0.00227 1.95048 A22 1.99241 -0.00004 -0.00017 -0.00067 -0.00084 1.99156 A23 1.81335 0.00004 -0.00008 0.00129 0.00121 1.81456 A24 1.83593 0.00004 -0.00002 0.00070 0.00067 1.83660 A25 1.91465 0.00001 0.00002 0.00001 0.00003 1.91467 A26 1.95177 0.00000 0.00018 0.00020 0.00038 1.95215 A27 1.94999 -0.00003 0.00003 -0.00094 -0.00091 1.94909 A28 1.99171 0.00000 -0.00011 -0.00030 -0.00041 1.99130 A29 1.83644 0.00001 -0.00007 0.00036 0.00028 1.83672 A30 1.81433 0.00002 -0.00006 0.00066 0.00060 1.81493 A31 1.90706 -0.00001 0.00000 -0.00037 -0.00036 1.90670 A32 1.91162 -0.00001 0.00001 0.00018 0.00019 1.91181 A33 1.91974 0.00001 0.00003 0.00002 0.00004 1.91978 A34 1.85899 0.00001 -0.00006 0.00022 0.00016 1.85915 A35 1.93632 0.00000 0.00001 -0.00037 -0.00036 1.93596 A36 1.92906 0.00001 0.00002 0.00032 0.00033 1.92939 A37 1.91988 0.00000 -0.00001 -0.00004 -0.00005 1.91983 A38 1.90749 -0.00001 0.00003 -0.00046 -0.00043 1.90706 A39 1.91169 -0.00001 -0.00001 0.00004 0.00002 1.91171 A40 1.93634 0.00001 0.00002 -0.00039 -0.00036 1.93597 A41 1.92895 0.00001 0.00002 0.00035 0.00038 1.92932 A42 1.85844 0.00002 -0.00006 0.00051 0.00045 1.85889 A43 1.91072 -0.00008 0.00005 0.00054 0.00057 1.91129 A44 1.91055 -0.00006 0.00000 0.00070 0.00067 1.91122 A45 1.86999 0.00008 -0.00008 0.00171 0.00162 1.87160 A46 1.91193 -0.00001 0.00027 -0.00086 -0.00059 1.91134 A47 1.87450 -0.00008 0.00002 -0.00032 -0.00029 1.87421 A48 1.91287 -0.00005 0.00006 -0.00153 -0.00147 1.91140 A49 1.87253 0.00003 -0.00029 0.00093 0.00064 1.87317 A50 2.01627 0.00003 0.00000 0.00026 0.00026 2.01654 D1 -1.03157 0.00004 0.00002 0.00052 0.00053 -1.03104 D2 3.14032 0.00000 0.00001 -0.00033 -0.00031 3.14000 D3 1.00415 -0.00002 0.00004 -0.00022 -0.00018 1.00397 D4 2.12435 0.00004 0.00023 0.00130 0.00153 2.12588 D5 0.01305 0.00000 0.00023 0.00045 0.00068 0.01373 D6 -2.12311 -0.00001 0.00026 0.00056 0.00082 -2.12230 D7 -0.00027 0.00000 0.00006 0.00021 0.00027 0.00000 D8 -3.12598 0.00001 0.00025 0.00077 0.00102 -3.12496 D9 3.12581 -0.00001 -0.00018 -0.00064 -0.00082 3.12499 D10 0.00010 0.00000 0.00002 -0.00008 -0.00006 0.00004 D11 -1.24933 0.00001 -0.00018 -0.00095 -0.00113 -1.25046 D12 0.97830 0.00000 -0.00027 -0.00111 -0.00138 0.97692 D13 3.00867 0.00002 -0.00027 -0.00154 -0.00182 3.00685 D14 0.89249 0.00001 -0.00021 -0.00052 -0.00072 0.89177 D15 3.12011 0.00000 -0.00029 -0.00068 -0.00097 3.11914 D16 -1.13270 0.00002 -0.00030 -0.00111 -0.00142 -1.13412 D17 3.02178 0.00000 -0.00012 -0.00101 -0.00113 3.02065 D18 -1.03378 -0.00001 -0.00021 -0.00117 -0.00138 -1.03516 D19 0.99659 0.00001 -0.00022 -0.00160 -0.00183 0.99477 D20 -0.95504 0.00001 -0.00017 -0.00002 -0.00019 -0.95522 D21 -3.08494 0.00001 -0.00021 0.00079 0.00057 -3.08437 D22 1.16840 0.00001 -0.00015 0.00042 0.00026 1.16867 D23 1.03838 0.00000 -0.00007 0.00041 0.00034 1.03871 D24 -1.09153 0.00001 -0.00011 0.00121 0.00110 -1.09043 D25 -3.12137 0.00000 -0.00005 0.00084 0.00079 -3.12058 D26 -3.11792 0.00001 -0.00006 0.00018 0.00012 -3.11780 D27 1.03536 0.00001 -0.00010 0.00098 0.00088 1.03624 D28 -0.99448 0.00001 -0.00004 0.00061 0.00057 -0.99390 D29 1.03114 -0.00003 -0.00003 -0.00044 -0.00047 1.03067 D30 -2.12513 -0.00004 -0.00020 -0.00096 -0.00116 -2.12629 D31 -3.13988 0.00001 -0.00005 -0.00001 -0.00005 -3.13993 D32 -0.01296 0.00000 -0.00022 -0.00052 -0.00075 -0.01370 D33 -1.00373 0.00002 -0.00006 -0.00008 -0.00014 -1.00387 D34 2.12318 0.00001 -0.00024 -0.00059 -0.00083 2.12236 D35 -0.97525 0.00001 -0.00022 -0.00041 -0.00062 -0.97587 D36 1.25281 0.00001 -0.00021 -0.00064 -0.00085 1.25195 D37 -3.00484 0.00001 -0.00015 -0.00029 -0.00044 -3.00528 D38 -3.11762 -0.00001 -0.00017 -0.00062 -0.00079 -3.11841 D39 -0.88957 -0.00001 -0.00016 -0.00086 -0.00102 -0.89058 D40 1.13598 -0.00001 -0.00011 -0.00050 -0.00061 1.13537 D41 1.03674 0.00003 -0.00026 -0.00030 -0.00056 1.03618 D42 -3.01839 0.00003 -0.00025 -0.00054 -0.00079 -3.01918 D43 -0.99285 0.00003 -0.00020 -0.00018 -0.00038 -0.99323 D44 3.08463 0.00000 -0.00004 -0.00080 -0.00084 3.08380 D45 -1.16833 -0.00001 -0.00011 -0.00063 -0.00075 -1.16908 D46 0.95512 0.00000 -0.00007 -0.00011 -0.00018 0.95493 D47 1.09085 -0.00001 -0.00003 -0.00102 -0.00105 1.08980 D48 3.12107 -0.00002 -0.00010 -0.00086 -0.00096 3.12012 D49 -1.03867 -0.00001 -0.00005 -0.00034 -0.00039 -1.03906 D50 -1.03576 0.00001 -0.00010 -0.00088 -0.00098 -1.03674 D51 0.99446 0.00000 -0.00017 -0.00072 -0.00089 0.99357 D52 3.11791 0.00001 -0.00012 -0.00020 -0.00032 3.11758 D53 -0.00208 -0.00001 0.00033 0.00105 0.00138 -0.00070 D54 -2.20767 -0.00001 0.00016 0.00100 0.00116 -2.20651 D55 2.09799 -0.00004 0.00033 0.00015 0.00048 2.09847 D56 2.20188 0.00001 0.00047 0.00170 0.00217 2.20406 D57 -0.00371 0.00001 0.00030 0.00166 0.00195 -0.00175 D58 -1.98123 -0.00002 0.00047 0.00080 0.00127 -1.97996 D59 -2.10493 0.00007 0.00027 0.00334 0.00362 -2.10131 D60 1.97266 0.00006 0.00010 0.00330 0.00340 1.97606 D61 -0.00486 0.00003 0.00027 0.00244 0.00272 -0.00214 D62 -1.87532 -0.00006 0.00000 -0.00782 -0.00781 -1.88313 D63 2.30103 -0.00004 -0.00026 -0.00829 -0.00855 2.29248 D64 0.20199 -0.00003 -0.00002 -0.00843 -0.00845 0.19354 D65 1.88261 -0.00002 -0.00046 0.00415 0.00369 1.88629 D66 -0.19399 -0.00001 -0.00045 0.00442 0.00397 -0.19002 D67 -2.29293 -0.00003 -0.00027 0.00430 0.00403 -2.28889 D68 -0.00011 -0.00001 0.00018 0.00014 0.00032 0.00021 D69 2.11258 -0.00002 0.00023 -0.00072 -0.00050 2.11208 D70 -2.11323 0.00001 0.00018 -0.00011 0.00007 -2.11316 D71 -2.11216 0.00000 0.00015 0.00083 0.00098 -2.11118 D72 0.00053 -0.00001 0.00020 -0.00003 0.00017 0.00070 D73 2.05790 0.00002 0.00016 0.00058 0.00074 2.05864 D74 2.11291 0.00000 0.00021 0.00058 0.00080 2.11371 D75 -2.05758 -0.00002 0.00026 -0.00027 -0.00001 -2.05760 D76 -0.00021 0.00001 0.00022 0.00034 0.00055 0.00034 D77 0.32366 0.00001 0.00045 -0.00962 -0.00917 0.31449 D78 -1.75008 0.00004 0.00028 -0.00830 -0.00803 -1.75810 D79 2.33073 0.00005 0.00009 -0.00786 -0.00778 2.32295 D80 -0.32705 0.00001 -0.00025 0.01131 0.01106 -0.31598 D81 1.74608 0.00001 0.00006 0.01043 0.01049 1.75657 D82 -2.33544 0.00004 -0.00010 0.01039 0.01030 -2.32514 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.013518 0.001800 NO RMS Displacement 0.002214 0.001200 NO Predicted change in Energy=-1.454235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031862 0.835628 -0.058676 2 6 0 0.470597 0.646342 -0.161640 3 6 0 -0.316290 3.128257 -0.234742 4 6 0 -1.437276 2.114382 -0.096344 5 1 0 -1.664324 -0.030795 0.049597 6 1 0 -2.454959 2.462934 -0.023827 7 6 0 0.884433 1.286984 -1.514958 8 1 0 0.547033 0.680539 -2.377120 9 6 0 0.414382 2.771339 -1.558374 10 1 0 -0.194306 3.026657 -2.446618 11 1 0 -0.677011 4.174650 -0.261686 12 1 0 0.778543 -0.416570 -0.126518 13 6 0 0.651593 2.913698 0.957644 14 1 0 1.513073 3.597715 0.855035 15 1 0 0.144150 3.187086 1.898732 16 6 0 1.117913 1.442275 1.001032 17 1 0 2.217721 1.374438 0.921313 18 1 0 0.844048 0.977480 1.963794 19 8 0 1.620814 3.546650 -1.727387 20 8 0 2.319322 1.339000 -1.665762 21 6 0 2.767240 2.699762 -1.533259 22 1 0 3.172389 2.856204 -0.523924 23 1 0 3.464836 2.896736 -2.359776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517832 0.000000 3 C 2.408151 2.604696 0.000000 4 C 1.342010 2.408191 1.517796 0.000000 5 H 1.078155 2.249671 3.446397 2.162090 0.000000 6 H 2.162069 3.446430 2.249677 1.078159 2.617093 7 C 2.448810 1.553433 2.543811 2.843833 3.268109 8 H 2.809297 2.217062 3.365476 3.345942 3.359323 9 C 2.843887 2.543549 1.553472 2.449032 3.841684 10 H 3.347294 3.365876 2.217565 2.810872 4.211894 11 H 3.363956 3.711600 1.107151 2.202282 4.330987 12 H 2.202310 1.107179 3.711626 3.363998 2.479402 13 C 2.860997 2.535047 1.550683 2.472482 3.854615 14 H 3.865318 3.291047 2.180499 3.436562 4.889853 15 H 3.277774 3.287412 2.183387 2.762594 4.128514 16 C 2.472353 1.550591 2.535076 2.860935 3.288769 17 H 3.436639 2.180678 3.291438 3.865507 4.219578 18 H 2.762163 2.183252 3.287216 3.277370 3.312507 19 O 4.143782 3.490896 2.481011 3.750147 5.171839 20 O 3.750539 2.481923 3.492236 4.144432 4.548431 21 C 4.481358 3.372306 3.373117 4.481668 5.440601 22 H 4.687740 3.509190 3.511199 4.688510 5.661932 23 H 5.455596 4.342988 4.343534 5.455813 6.378385 6 7 8 9 10 6 H 0.000000 7 C 3.841598 0.000000 8 H 4.210329 1.106769 0.000000 9 C 3.268496 1.557608 2.249307 0.000000 10 H 3.361287 2.249029 2.461439 1.106646 0.000000 11 H 2.479446 3.513889 4.264054 2.200414 2.514919 12 H 4.331007 2.200244 2.514449 3.513628 4.264400 13 C 3.288942 2.968868 4.014796 2.531182 3.509602 14 H 4.219646 3.369204 4.459818 2.777510 3.760607 15 H 3.313004 3.976391 4.972726 3.492485 4.361462 16 C 3.854542 2.531567 3.509709 2.968489 4.014782 17 H 4.889996 2.778619 3.761962 3.369305 4.459896 18 H 4.128034 3.492727 4.361185 3.975954 4.972831 19 O 4.548460 2.386100 3.128858 1.444006 2.020482 20 O 5.172324 1.443729 2.020052 2.385775 3.126699 21 C 5.441125 2.353984 3.117480 2.354081 3.116383 22 H 5.663197 2.946072 3.880766 2.946844 3.880778 23 H 6.378779 3.156501 3.664069 3.156460 3.662478 11 12 13 14 15 11 H 0.000000 12 H 4.818320 0.000000 13 C 2.200444 3.504598 0.000000 14 H 2.525151 4.197316 1.104788 0.000000 15 H 2.513363 4.182155 1.103578 1.769709 0.000000 16 C 3.504580 2.200419 1.544158 2.196222 2.190535 17 H 4.197637 2.525251 2.196224 2.333213 2.922454 18 H 4.181899 2.513379 2.190506 2.922768 2.318717 19 O 2.796902 4.356525 2.923937 2.585172 3.931737 20 O 4.357792 2.797373 3.484717 3.479403 4.566444 21 C 3.956647 3.955422 3.275108 2.843097 4.347028 22 H 4.077370 4.074245 2.924510 2.281380 3.892168 23 H 4.815594 4.814728 4.349701 3.825671 5.407971 16 17 18 19 20 16 C 0.000000 17 H 1.104779 0.000000 18 H 1.103607 1.769554 0.000000 19 O 3.482179 3.477128 4.563860 0.000000 20 O 2.926745 2.589312 3.934566 2.316340 0.000000 21 C 3.274780 2.843129 4.346758 1.438470 1.438702 22 H 2.923278 2.279415 3.890953 2.081447 2.081688 23 H 4.349545 3.825995 5.407896 2.054926 2.054362 21 22 23 21 C 0.000000 22 H 1.098807 0.000000 23 H 1.099349 1.859441 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 -2.021383 -0.672685 -0.657663 2 6 0 -0.792589 -1.302473 -0.027385 3 6 0 -0.793608 1.302219 -0.031952 4 6 0 -2.021894 0.669323 -0.660013 5 1 0 -2.801476 -1.311213 -1.039967 6 1 0 -2.802515 1.305876 -1.044534 7 6 0 0.417544 -0.780036 -0.849450 8 1 0 0.455717 -1.233522 -1.858326 9 6 0 0.417229 0.777570 -0.851642 10 1 0 0.456988 1.227915 -1.861729 11 1 0 -0.819612 2.408987 -0.045089 12 1 0 -0.817764 -2.409326 -0.036737 13 6 0 -0.693648 0.774496 1.422743 14 1 0 0.225339 1.170075 1.891291 15 1 0 -1.540016 1.162593 2.015133 16 6 0 -0.693226 -0.769659 1.425394 17 1 0 0.225635 -1.163134 1.895934 18 1 0 -1.539630 -1.156121 2.018855 19 8 0 1.673592 1.158158 -0.250096 20 8 0 1.675149 -1.158181 -0.249625 21 6 0 2.296694 0.000669 0.333992 22 1 0 2.126675 0.000848 1.419566 23 1 0 3.350018 0.000669 0.019226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9952878 1.1848977 1.0819179 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 389.1765816281 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000950 -0.000292 0.000188 Ang= -0.12 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) = -0.113670414058 A.U. after 10 cycles NFock= 9 Conv=0.36D-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 0.000029858 -0.000028675 -0.000006690 2 6 -0.000093105 -0.000122120 0.000079963 3 6 -0.000140608 -0.000010187 0.000073185 4 6 0.000010729 0.000031062 -0.000012163 5 1 -0.000022584 0.000011026 -0.000001948 6 1 -0.000010578 -0.000018943 -0.000002678 7 6 0.000034240 0.000182050 -0.000107576 8 1 -0.000025584 -0.000021877 -0.000007669 9 6 0.000227169 -0.000050843 -0.000028465 10 1 -0.000063775 0.000039439 -0.000004912 11 1 0.000004452 0.000002000 0.000006860 12 1 0.000002045 0.000004429 0.000021933 13 6 0.000018318 0.000004415 0.000034638 14 1 0.000012945 0.000017615 0.000008625 15 1 -0.000003872 -0.000004346 -0.000005190 16 6 0.000040857 0.000023425 0.000069962 17 1 0.000012044 -0.000006828 -0.000014179 18 1 -0.000008975 0.000002730 -0.000003761 19 8 -0.000040771 -0.000054969 -0.000166951 20 8 0.000021398 0.000080971 -0.000047240 21 6 -0.000081061 -0.000153277 0.000019964 22 1 0.000057103 0.000026130 0.000133650 23 1 0.000019755 0.000046773 -0.000039357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227169 RMS 0.000063198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164621 RMS 0.000028254 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 12 13 14 15 16 DE= -2.73D-07 DEPred=-1.45D-06 R= 1.88D-01 Trust test= 1.88D-01 RLast= 3.02D-02 DXMaxT set to 1.02D+00 ITU= 0 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00257 0.00447 0.00666 0.01441 0.01735 Eigenvalues --- 0.01806 0.02106 0.02835 0.03128 0.03501 Eigenvalues --- 0.04070 0.04426 0.04586 0.05004 0.05084 Eigenvalues --- 0.05154 0.05222 0.05687 0.06677 0.07046 Eigenvalues --- 0.07233 0.07794 0.07958 0.07996 0.08324 Eigenvalues --- 0.08509 0.08681 0.09534 0.09962 0.10315 Eigenvalues --- 0.10679 0.11782 0.12065 0.15428 0.15990 Eigenvalues --- 0.16326 0.18675 0.21280 0.22549 0.24954 Eigenvalues --- 0.25932 0.26469 0.27272 0.28266 0.29459 Eigenvalues --- 0.30963 0.31028 0.31453 0.31465 0.31532 Eigenvalues --- 0.31580 0.31582 0.31585 0.31606 0.31986 Eigenvalues --- 0.32511 0.36629 0.37335 0.38197 0.38453 Eigenvalues --- 0.40123 0.48932 0.53729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-3.23820632D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55410 0.56805 -0.15493 0.03277 Iteration 1 RMS(Cart)= 0.00190278 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86829 -0.00001 0.00004 -0.00004 -0.00001 2.86828 R2 2.53603 0.00001 -0.00002 0.00007 0.00005 2.53608 R3 2.03742 0.00000 -0.00002 0.00001 0.00000 2.03741 R4 2.93556 0.00016 0.00037 -0.00013 0.00024 2.93580 R5 2.09226 0.00000 0.00001 0.00002 0.00002 2.09229 R6 2.93019 0.00007 0.00009 0.00001 0.00010 2.93030 R7 2.86822 -0.00001 0.00004 -0.00002 0.00002 2.86824 R8 2.93564 0.00015 0.00038 -0.00018 0.00020 2.93583 R9 2.09221 0.00000 0.00003 -0.00002 0.00001 2.09222 R10 2.93037 0.00006 0.00016 -0.00017 0.00000 2.93036 R11 2.03742 0.00000 0.00000 -0.00001 -0.00001 2.03741 R12 2.09149 0.00003 -0.00001 0.00012 0.00011 2.09160 R13 2.94345 -0.00006 0.00009 -0.00003 0.00006 2.94351 R14 2.72825 0.00001 0.00019 -0.00026 -0.00007 2.72818 R15 2.09126 0.00005 -0.00001 0.00018 0.00017 2.09143 R16 2.72877 -0.00004 0.00026 -0.00049 -0.00023 2.72854 R17 2.08775 0.00002 -0.00003 0.00006 0.00003 2.08777 R18 2.08546 0.00000 0.00009 -0.00008 0.00001 2.08547 R19 2.91804 0.00002 -0.00002 0.00006 0.00004 2.91808 R20 2.08773 0.00001 0.00001 -0.00001 0.00000 2.08772 R21 2.08551 0.00000 0.00007 -0.00004 0.00003 2.08555 R22 2.71832 0.00001 -0.00008 0.00034 0.00025 2.71857 R23 2.71875 -0.00009 0.00019 -0.00028 -0.00008 2.71867 R24 2.07644 0.00015 -0.00010 0.00033 0.00023 2.07668 R25 2.07747 0.00005 -0.00002 0.00008 0.00006 2.07753 A1 1.99980 0.00000 -0.00003 0.00001 -0.00002 1.99978 A2 2.07975 0.00002 0.00004 0.00009 0.00012 2.07988 A3 2.20352 -0.00003 0.00000 -0.00010 -0.00010 2.20342 A4 1.84561 -0.00002 -0.00016 -0.00003 -0.00020 1.84542 A5 1.97457 0.00000 -0.00008 0.00008 0.00000 1.97457 A6 1.87377 0.00001 -0.00015 0.00016 0.00001 1.87378 A7 1.92779 0.00001 -0.00006 0.00027 0.00021 1.92799 A8 1.90745 0.00000 0.00053 -0.00035 0.00018 1.90763 A9 1.93145 -0.00001 -0.00004 -0.00015 -0.00019 1.93126 A10 1.84585 0.00000 -0.00011 -0.00015 -0.00026 1.84559 A11 1.97460 0.00000 -0.00009 0.00010 0.00000 1.97461 A12 1.87386 0.00000 -0.00013 0.00012 -0.00002 1.87384 A13 1.92800 0.00000 0.00002 0.00002 0.00004 1.92804 A14 1.90690 0.00001 0.00039 0.00001 0.00040 1.90730 A15 1.93140 -0.00001 -0.00005 -0.00010 -0.00016 1.93125 A16 1.99978 0.00001 -0.00003 0.00004 0.00001 1.99979 A17 2.20347 -0.00003 -0.00002 -0.00008 -0.00010 2.20337 A18 2.07981 0.00002 0.00005 0.00004 0.00010 2.07991 A19 1.95137 -0.00002 -0.00011 -0.00011 -0.00022 1.95115 A20 1.91442 0.00001 -0.00012 0.00016 0.00005 1.91446 A21 1.95048 0.00001 0.00103 -0.00025 0.00078 1.95126 A22 1.99156 0.00000 0.00007 -0.00025 -0.00018 1.99139 A23 1.81456 0.00000 -0.00052 0.00043 -0.00010 1.81446 A24 1.83660 0.00000 -0.00032 0.00002 -0.00030 1.83630 A25 1.91467 -0.00001 -0.00005 -0.00006 -0.00011 1.91456 A26 1.95215 -0.00003 0.00005 -0.00062 -0.00058 1.95157 A27 1.94909 0.00004 0.00064 0.00079 0.00143 1.95051 A28 1.99130 0.00002 -0.00007 0.00012 0.00005 1.99135 A29 1.83672 -0.00001 -0.00020 -0.00012 -0.00032 1.83640 A30 1.81493 -0.00001 -0.00035 -0.00003 -0.00037 1.81456 A31 1.90670 0.00000 0.00018 -0.00003 0.00016 1.90686 A32 1.91181 0.00000 0.00000 -0.00019 -0.00018 1.91163 A33 1.91978 0.00000 -0.00005 0.00004 0.00000 1.91978 A34 1.85915 0.00000 -0.00013 -0.00003 -0.00016 1.85899 A35 1.93596 0.00001 0.00013 0.00013 0.00025 1.93621 A36 1.92939 0.00000 -0.00014 0.00007 -0.00007 1.92932 A37 1.91983 -0.00001 -0.00003 0.00001 -0.00002 1.91982 A38 1.90706 0.00000 0.00025 -0.00023 0.00002 1.90708 A39 1.91171 0.00000 0.00001 -0.00017 -0.00016 1.91155 A40 1.93597 0.00001 0.00015 0.00007 0.00021 1.93619 A41 1.92932 0.00000 -0.00016 0.00014 -0.00002 1.92930 A42 1.85889 0.00000 -0.00022 0.00019 -0.00003 1.85886 A43 1.91129 0.00001 -0.00034 -0.00039 -0.00073 1.91056 A44 1.91122 0.00001 -0.00039 -0.00023 -0.00062 1.91060 A45 1.87160 -0.00002 -0.00077 -0.00034 -0.00111 1.87049 A46 1.91134 0.00002 0.00028 0.00039 0.00066 1.91201 A47 1.87421 -0.00004 0.00025 -0.00087 -0.00061 1.87359 A48 1.91140 0.00003 0.00039 0.00027 0.00066 1.91206 A49 1.87317 0.00002 -0.00015 0.00034 0.00019 1.87335 A50 2.01654 0.00000 -0.00008 0.00015 0.00008 2.01661 D1 -1.03104 0.00000 -0.00018 0.00004 -0.00014 -1.03118 D2 3.14000 0.00000 0.00005 -0.00032 -0.00026 3.13974 D3 1.00397 0.00000 0.00027 -0.00030 -0.00003 1.00395 D4 2.12588 0.00000 -0.00060 0.00033 -0.00027 2.12561 D5 0.01373 0.00000 -0.00036 -0.00003 -0.00039 0.01334 D6 -2.12230 0.00000 -0.00014 -0.00001 -0.00015 -2.12245 D7 0.00000 0.00000 -0.00015 0.00018 0.00003 0.00003 D8 -3.12496 0.00000 -0.00036 0.00017 -0.00019 -3.12515 D9 3.12499 0.00000 0.00030 -0.00013 0.00018 3.12517 D10 0.00004 0.00000 0.00009 -0.00013 -0.00005 -0.00001 D11 -1.25046 0.00001 0.00045 -0.00013 0.00033 -1.25013 D12 0.97692 0.00001 0.00037 -0.00041 -0.00003 0.97688 D13 3.00685 0.00002 0.00052 -0.00043 0.00009 3.00694 D14 0.89177 0.00001 0.00021 0.00011 0.00032 0.89209 D15 3.11914 0.00000 0.00013 -0.00017 -0.00004 3.11910 D16 -1.13412 0.00001 0.00028 -0.00019 0.00009 -1.13403 D17 3.02065 0.00001 0.00046 -0.00013 0.00033 3.02098 D18 -1.03516 0.00000 0.00038 -0.00041 -0.00003 -1.03519 D19 0.99477 0.00001 0.00053 -0.00043 0.00010 0.99486 D20 -0.95522 0.00001 -0.00012 0.00013 0.00001 -0.95522 D21 -3.08437 0.00000 -0.00045 0.00019 -0.00026 -3.08463 D22 1.16867 0.00000 -0.00033 0.00020 -0.00014 1.16853 D23 1.03871 0.00000 -0.00013 0.00001 -0.00013 1.03859 D24 -1.09043 -0.00001 -0.00046 0.00006 -0.00039 -1.09082 D25 -3.12058 -0.00001 -0.00034 0.00007 -0.00027 -3.12085 D26 -3.11780 0.00001 0.00011 0.00001 0.00012 -3.11767 D27 1.03624 0.00000 -0.00021 0.00007 -0.00014 1.03610 D28 -0.99390 0.00000 -0.00010 0.00008 -0.00002 -0.99392 D29 1.03067 0.00001 0.00026 0.00001 0.00027 1.03094 D30 -2.12629 0.00001 0.00046 0.00001 0.00047 -2.12582 D31 -3.13993 0.00001 0.00016 -0.00001 0.00015 -3.13978 D32 -0.01370 0.00000 0.00035 0.00000 0.00035 -0.01335 D33 -1.00387 0.00000 -0.00007 0.00001 -0.00006 -1.00393 D34 2.12236 0.00000 0.00013 0.00002 0.00015 2.12250 D35 -0.97587 0.00000 0.00003 -0.00040 -0.00037 -0.97624 D36 1.25195 0.00000 -0.00007 -0.00076 -0.00083 1.25112 D37 -3.00528 -0.00001 -0.00007 -0.00069 -0.00075 -3.00603 D38 -3.11841 0.00000 0.00021 -0.00044 -0.00023 -3.11864 D39 -0.89058 0.00000 0.00010 -0.00080 -0.00070 -0.89128 D40 1.13537 0.00000 0.00011 -0.00073 -0.00062 1.13475 D41 1.03618 0.00001 0.00000 -0.00033 -0.00033 1.03585 D42 -3.01918 0.00000 -0.00010 -0.00070 -0.00079 -3.01998 D43 -0.99323 0.00000 -0.00010 -0.00062 -0.00072 -0.99395 D44 3.08380 0.00000 0.00043 0.00002 0.00045 3.08425 D45 -1.16908 0.00000 0.00038 -0.00014 0.00024 -1.16884 D46 0.95493 -0.00001 0.00018 -0.00015 0.00003 0.95497 D47 1.08980 0.00000 0.00044 0.00013 0.00057 1.09037 D48 3.12012 0.00000 0.00038 -0.00003 0.00035 3.12047 D49 -1.03906 -0.00001 0.00019 -0.00004 0.00015 -1.03891 D50 -1.03674 0.00000 0.00019 0.00016 0.00035 -1.03639 D51 0.99357 0.00000 0.00013 0.00000 0.00014 0.99371 D52 3.11758 0.00000 -0.00006 -0.00001 -0.00007 3.11751 D53 -0.00070 -0.00001 -0.00029 0.00057 0.00028 -0.00042 D54 -2.20651 0.00003 -0.00025 0.00136 0.00111 -2.20540 D55 2.09847 0.00003 0.00032 0.00140 0.00172 2.10020 D56 2.20406 -0.00003 -0.00048 0.00036 -0.00012 2.20394 D57 -0.00175 0.00001 -0.00044 0.00115 0.00071 -0.00104 D58 -1.97996 0.00001 0.00013 0.00120 0.00133 -1.97863 D59 -2.10131 -0.00002 -0.00126 0.00076 -0.00050 -2.10182 D60 1.97606 0.00001 -0.00123 0.00155 0.00033 1.97639 D61 -0.00214 0.00002 -0.00065 0.00160 0.00095 -0.00120 D62 -1.88313 0.00000 0.00360 0.00038 0.00398 -1.87915 D63 2.29248 0.00002 0.00351 0.00038 0.00389 2.29637 D64 0.19354 0.00001 0.00381 0.00046 0.00427 0.19780 D65 1.88629 -0.00003 -0.00260 -0.00278 -0.00538 1.88092 D66 -0.19002 -0.00003 -0.00275 -0.00306 -0.00581 -0.19583 D67 -2.28889 -0.00005 -0.00242 -0.00313 -0.00555 -2.29444 D68 0.00021 -0.00001 -0.00007 0.00004 -0.00003 0.00017 D69 2.11208 -0.00001 0.00032 -0.00020 0.00012 2.11220 D70 -2.11316 0.00000 0.00004 0.00016 0.00020 -2.11297 D71 -2.11118 -0.00001 -0.00035 -0.00004 -0.00040 -2.11157 D72 0.00070 -0.00001 0.00004 -0.00028 -0.00024 0.00046 D73 2.05864 0.00000 -0.00025 0.00008 -0.00017 2.05847 D74 2.11371 -0.00001 -0.00018 -0.00013 -0.00031 2.11340 D75 -2.05760 -0.00001 0.00021 -0.00037 -0.00016 -2.05775 D76 0.00034 0.00000 -0.00007 -0.00001 -0.00008 0.00026 D77 0.31449 0.00004 0.00513 0.00343 0.00857 0.32306 D78 -1.75810 0.00001 0.00496 0.00310 0.00806 -1.75005 D79 2.32295 0.00003 0.00470 0.00324 0.00794 2.33089 D80 -0.31598 -0.00003 -0.00559 -0.00233 -0.00792 -0.32391 D81 1.75657 -0.00001 -0.00549 -0.00192 -0.00741 1.74916 D82 -2.32514 0.00002 -0.00543 -0.00133 -0.00676 -2.33190 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012342 0.001800 NO RMS Displacement 0.001904 0.001200 NO Predicted change in Energy=-1.080221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031430 0.835809 -0.058373 2 6 0 0.470965 0.646369 -0.161931 3 6 0 -0.315680 3.128379 -0.235026 4 6 0 -1.436719 2.114632 -0.096015 5 1 0 -1.664046 -0.030469 0.050132 6 1 0 -2.454376 2.463192 -0.023272 7 6 0 0.884023 1.286773 -1.515744 8 1 0 0.545703 0.680119 -2.377473 9 6 0 0.413916 2.771139 -1.559287 10 1 0 -0.196264 3.026006 -2.446750 11 1 0 -0.676287 4.174820 -0.261783 12 1 0 0.778847 -0.416566 -0.126556 13 6 0 0.652648 2.913895 0.957011 14 1 0 1.514009 3.598075 0.854351 15 1 0 0.145353 3.187294 1.898182 16 6 0 1.118869 1.442417 1.000407 17 1 0 2.218635 1.374249 0.920406 18 1 0 0.845149 0.977726 1.963279 19 8 0 1.620145 3.545820 -1.731566 20 8 0 2.318659 1.339133 -1.668473 21 6 0 2.766143 2.699536 -1.531377 22 1 0 3.165857 2.855036 -0.519599 23 1 0 3.467939 2.898008 -2.354011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517828 0.000000 3 C 2.408190 2.604712 0.000000 4 C 1.342036 2.408194 1.517806 0.000000 5 H 1.078153 2.249745 3.446407 2.162057 0.000000 6 H 2.162031 3.446402 2.249741 1.078152 2.616935 7 C 2.448726 1.553559 2.543823 2.843734 3.267989 8 H 2.808882 2.217060 3.365417 3.345576 3.358749 9 C 2.843812 2.543719 1.553575 2.448881 3.841505 10 H 3.346462 3.365748 2.217309 2.809856 4.210800 11 H 3.364000 3.711621 1.107156 2.202297 4.330983 12 H 2.202316 1.107191 3.711655 3.364019 2.479520 13 C 2.861042 2.535096 1.550682 2.472476 3.854708 14 H 3.865545 3.291404 2.180624 3.436655 4.890106 15 H 3.277561 3.287307 2.183254 2.762313 4.128342 16 C 2.472403 1.550645 2.535092 2.860951 3.288926 17 H 3.436691 2.180736 3.291617 3.865603 4.219694 18 H 2.762022 2.183192 3.287153 3.277219 3.312499 19 O 4.144223 3.491588 2.482198 3.750699 5.172060 20 O 3.750847 2.482653 3.492265 4.144501 4.548775 21 C 4.479372 3.370270 3.370766 4.479556 5.438812 22 H 4.680516 3.502654 3.503826 4.680954 5.654971 23 H 5.455908 4.342459 4.342687 5.455996 6.379118 6 7 8 9 10 6 H 0.000000 7 C 3.841398 0.000000 8 H 4.209761 1.106827 0.000000 9 C 3.268221 1.557639 2.249258 0.000000 10 H 3.359922 2.249161 2.461402 1.106737 0.000000 11 H 2.479548 3.513944 4.264076 2.200541 2.514812 12 H 4.330981 2.200515 2.514697 3.513880 4.264439 13 C 3.289025 2.969103 4.014969 2.531625 3.509816 14 H 4.219747 3.369919 4.460580 2.778431 3.761591 15 H 3.312839 3.976493 4.972668 3.492764 4.361324 16 C 3.854605 2.531875 3.509942 2.968922 4.014999 17 H 4.890128 2.779148 3.762515 3.370043 4.460692 18 H 4.127936 3.492939 4.361235 3.976275 4.972760 19 O 4.548854 2.385739 3.127917 1.443884 2.020157 20 O 5.172239 1.443693 2.019988 2.385500 3.126674 21 C 5.439123 2.353406 3.118377 2.353482 3.117747 22 H 5.655697 2.942536 3.879068 2.942987 3.879047 23 H 6.379280 3.158384 3.668657 3.158281 3.667610 11 12 13 14 15 11 H 0.000000 12 H 4.818353 0.000000 13 C 2.200331 3.504570 0.000000 14 H 2.525032 4.197617 1.104801 0.000000 15 H 2.513115 4.181947 1.103584 1.769617 0.000000 16 C 3.504531 2.200335 1.544180 2.196436 2.190509 17 H 4.197778 2.525101 2.196398 2.333723 2.922614 18 H 4.181755 2.513137 2.190521 2.922897 2.318650 19 O 2.798125 4.357103 2.926401 2.588622 3.934288 20 O 4.357707 2.798394 3.485489 3.480650 4.567273 21 C 3.954574 3.953853 3.271832 2.840230 4.343768 22 H 4.070673 4.068867 2.915487 2.273422 3.883233 23 H 4.814798 4.814475 4.346145 3.821194 5.404110 16 17 18 19 20 16 C 0.000000 17 H 1.104776 0.000000 18 H 1.103623 1.769542 0.000000 19 O 3.484144 3.479493 4.565918 0.000000 20 O 2.927983 2.591049 3.935921 2.315464 0.000000 21 C 3.271664 2.840315 4.343670 1.438605 1.438657 22 H 2.914802 2.272350 3.882610 2.082133 2.082215 23 H 4.346147 3.821571 5.404212 2.054615 2.054482 21 22 23 21 C 0.000000 22 H 1.098930 0.000000 23 H 1.099379 1.859615 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 -2.021184 -0.671942 -0.658247 2 6 0 -0.792596 -1.302419 -0.028269 3 6 0 -0.793116 1.302291 -0.030846 4 6 0 -2.021447 0.670094 -0.659549 5 1 0 -2.801339 -1.309936 -1.041308 6 1 0 -2.801874 1.306998 -1.043865 7 6 0 0.417643 -0.779510 -0.850115 8 1 0 0.455322 -1.232219 -1.859423 9 6 0 0.417521 0.778129 -0.851339 10 1 0 0.456177 1.229182 -1.861251 11 1 0 -0.818990 2.409078 -0.042990 12 1 0 -0.818076 -2.409273 -0.038240 13 6 0 -0.693488 0.773475 1.423472 14 1 0 0.225240 1.168816 1.892758 15 1 0 -1.540078 1.161208 2.015795 16 6 0 -0.693331 -0.770704 1.424978 17 1 0 0.225251 -1.164906 1.895448 18 1 0 -1.540036 -1.157442 2.017860 19 8 0 1.674998 1.157704 -0.251779 20 8 0 1.675763 -1.157759 -0.251526 21 6 0 2.294211 0.000274 0.336875 22 1 0 2.117628 0.000376 1.421525 23 1 0 3.349420 0.000439 0.028379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948703 1.1849834 1.0822504 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 389.1843733144 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000324 0.000108 0.000066 Ang= -0.04 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) = -0.113671453655 A.U. after 10 cycles NFock= 9 Conv=0.37D-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 0.000027406 0.000005244 -0.000003370 2 6 -0.000054103 -0.000079479 0.000055767 3 6 -0.000084416 0.000002749 0.000047974 4 6 0.000023401 0.000005322 -0.000012653 5 1 -0.000014500 0.000005374 0.000000544 6 1 -0.000010074 -0.000009004 0.000001358 7 6 -0.000042321 0.000083461 -0.000094768 8 1 0.000005649 -0.000016969 0.000011421 9 6 0.000080179 -0.000032394 -0.000044805 10 1 -0.000032178 0.000029803 0.000003293 11 1 0.000003727 -0.000002286 -0.000005638 12 1 0.000000498 0.000017994 -0.000002868 13 6 0.000015496 -0.000007341 0.000019569 14 1 0.000002945 -0.000004187 0.000006374 15 1 -0.000001930 -0.000005419 0.000006991 16 6 0.000014635 0.000018617 0.000038576 17 1 0.000003532 0.000001316 -0.000007823 18 1 -0.000003971 0.000010736 -0.000002120 19 8 0.000004906 -0.000032292 -0.000018637 20 8 0.000063143 0.000028864 0.000023977 21 6 -0.000036151 -0.000038998 -0.000076130 22 1 0.000025444 0.000011290 0.000066389 23 1 0.000008682 0.000007599 -0.000013421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094768 RMS 0.000033567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089322 RMS 0.000015520 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 12 13 14 15 16 17 DE= -1.04D-06 DEPred=-1.08D-06 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 1.7226D+00 6.9032D-02 Trust test= 9.62D-01 RLast= 2.30D-02 DXMaxT set to 1.02D+00 ITU= 1 0 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00340 0.00451 0.00648 0.01441 0.01740 Eigenvalues --- 0.01816 0.02127 0.02823 0.03067 0.03529 Eigenvalues --- 0.04086 0.04432 0.04603 0.04972 0.05051 Eigenvalues --- 0.05163 0.05223 0.05673 0.06641 0.06973 Eigenvalues --- 0.07273 0.07774 0.07947 0.08026 0.08176 Eigenvalues --- 0.08537 0.08637 0.09564 0.09964 0.10284 Eigenvalues --- 0.10662 0.11815 0.12059 0.15405 0.15989 Eigenvalues --- 0.16369 0.18704 0.21201 0.22586 0.24964 Eigenvalues --- 0.25937 0.26532 0.27324 0.28285 0.29482 Eigenvalues --- 0.30738 0.31189 0.31438 0.31482 0.31496 Eigenvalues --- 0.31579 0.31582 0.31591 0.31614 0.31870 Eigenvalues --- 0.32762 0.35808 0.37392 0.37817 0.38551 Eigenvalues --- 0.40096 0.51389 0.54092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.74585786D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03087 0.00357 -0.04842 -0.01363 0.02760 Iteration 1 RMS(Cart)= 0.00025030 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86828 -0.00001 -0.00005 -0.00004 -0.00009 2.86819 R2 2.53608 -0.00001 0.00004 -0.00004 0.00000 2.53608 R3 2.03741 0.00000 0.00001 0.00000 0.00001 2.03742 R4 2.93580 0.00009 0.00023 0.00007 0.00030 2.93610 R5 2.09229 -0.00002 -0.00002 -0.00005 -0.00007 2.09222 R6 2.93030 0.00003 0.00003 0.00008 0.00011 2.93040 R7 2.86824 -0.00001 -0.00005 -0.00004 -0.00009 2.86815 R8 2.93583 0.00008 0.00021 0.00006 0.00028 2.93611 R9 2.09222 0.00000 -0.00002 0.00000 -0.00002 2.09220 R10 2.93036 0.00004 0.00003 0.00006 0.00009 2.93046 R11 2.03741 0.00001 0.00002 0.00000 0.00002 2.03743 R12 2.09160 0.00000 0.00005 -0.00004 0.00001 2.09161 R13 2.94351 -0.00002 -0.00023 0.00009 -0.00013 2.94338 R14 2.72818 0.00006 -0.00002 0.00010 0.00008 2.72827 R15 2.09143 0.00002 0.00004 0.00005 0.00009 2.09152 R16 2.72854 0.00000 -0.00004 -0.00006 -0.00010 2.72844 R17 2.08777 0.00000 0.00002 -0.00002 0.00000 2.08777 R18 2.08547 0.00001 -0.00001 0.00001 0.00000 2.08547 R19 2.91808 -0.00001 0.00002 -0.00008 -0.00007 2.91801 R20 2.08772 0.00000 0.00001 0.00000 0.00001 2.08773 R21 2.08555 -0.00001 0.00000 -0.00004 -0.00003 2.08551 R22 2.71857 0.00000 0.00003 -0.00009 -0.00006 2.71851 R23 2.71867 -0.00004 -0.00018 0.00001 -0.00017 2.71850 R24 2.07668 0.00007 0.00015 0.00010 0.00025 2.07693 R25 2.07753 0.00002 0.00006 0.00002 0.00008 2.07760 A1 1.99978 0.00001 -0.00001 0.00003 0.00002 1.99980 A2 2.07988 0.00001 0.00011 0.00000 0.00012 2.07999 A3 2.20342 -0.00002 -0.00010 -0.00003 -0.00014 2.20328 A4 1.84542 -0.00001 -0.00010 0.00006 -0.00004 1.84538 A5 1.97457 0.00001 0.00007 0.00003 0.00010 1.97467 A6 1.87378 0.00000 0.00010 -0.00001 0.00009 1.87386 A7 1.92799 0.00000 0.00003 -0.00005 -0.00002 1.92797 A8 1.90763 0.00001 -0.00005 -0.00006 -0.00011 1.90752 A9 1.93126 0.00000 -0.00005 0.00003 -0.00003 1.93123 A10 1.84559 -0.00001 0.00001 -0.00010 -0.00009 1.84550 A11 1.97461 0.00001 0.00004 0.00001 0.00005 1.97466 A12 1.87384 0.00000 0.00005 -0.00001 0.00004 1.87389 A13 1.92804 -0.00001 -0.00001 -0.00005 -0.00006 1.92798 A14 1.90730 0.00001 -0.00007 0.00011 0.00004 1.90734 A15 1.93125 0.00000 -0.00002 0.00004 0.00002 1.93126 A16 1.99979 0.00000 0.00002 0.00000 0.00003 1.99982 A17 2.20337 -0.00001 -0.00011 0.00000 -0.00011 2.20326 A18 2.07991 0.00001 0.00009 -0.00001 0.00009 2.07999 A19 1.95115 -0.00002 -0.00019 0.00001 -0.00018 1.95097 A20 1.91446 0.00000 0.00005 -0.00001 0.00004 1.91450 A21 1.95126 0.00001 -0.00011 -0.00011 -0.00023 1.95103 A22 1.99139 0.00002 0.00014 0.00008 0.00021 1.99160 A23 1.81446 0.00000 0.00009 -0.00001 0.00008 1.81454 A24 1.83630 0.00000 0.00003 0.00005 0.00008 1.83638 A25 1.91456 -0.00001 -0.00001 -0.00003 -0.00004 1.91452 A26 1.95157 -0.00002 -0.00017 -0.00021 -0.00038 1.95119 A27 1.95051 0.00003 -0.00004 0.00025 0.00021 1.95073 A28 1.99135 0.00002 0.00010 0.00015 0.00025 1.99160 A29 1.83640 -0.00001 0.00006 -0.00009 -0.00003 1.83637 A30 1.81456 0.00000 0.00007 -0.00004 0.00002 1.81458 A31 1.90686 0.00000 -0.00001 0.00005 0.00004 1.90690 A32 1.91163 0.00000 -0.00002 0.00004 0.00002 1.91165 A33 1.91978 0.00000 -0.00001 0.00003 0.00002 1.91980 A34 1.85899 0.00000 0.00005 -0.00001 0.00004 1.85903 A35 1.93621 0.00000 -0.00001 -0.00006 -0.00006 1.93615 A36 1.92932 -0.00001 0.00000 -0.00005 -0.00005 1.92927 A37 1.91982 0.00000 0.00001 -0.00001 0.00000 1.91982 A38 1.90708 0.00000 -0.00004 -0.00004 -0.00008 1.90700 A39 1.91155 0.00000 0.00000 0.00004 0.00004 1.91159 A40 1.93619 0.00000 -0.00002 -0.00001 -0.00003 1.93616 A41 1.92930 -0.00001 -0.00001 -0.00005 -0.00006 1.92924 A42 1.85886 0.00000 0.00006 0.00007 0.00013 1.85899 A43 1.91056 0.00002 -0.00003 0.00009 0.00007 1.91063 A44 1.91060 0.00000 0.00002 -0.00001 0.00002 1.91062 A45 1.87049 -0.00001 0.00008 0.00003 0.00011 1.87061 A46 1.91201 -0.00001 -0.00019 0.00008 -0.00012 1.91189 A47 1.87359 0.00000 -0.00006 -0.00001 -0.00007 1.87353 A48 1.91206 0.00000 -0.00003 -0.00004 -0.00007 1.91199 A49 1.87335 0.00001 0.00021 -0.00006 0.00015 1.87350 A50 2.01661 0.00000 0.00000 0.00000 0.00001 2.01662 D1 -1.03118 -0.00001 -0.00001 0.00007 0.00006 -1.03111 D2 3.13974 0.00000 -0.00001 0.00007 0.00005 3.13979 D3 1.00395 0.00000 -0.00007 0.00002 -0.00004 1.00391 D4 2.12561 -0.00001 -0.00013 0.00014 0.00000 2.12561 D5 0.01334 0.00000 -0.00014 0.00013 -0.00001 0.01333 D6 -2.12245 0.00000 -0.00019 0.00009 -0.00010 -2.12255 D7 0.00003 0.00000 -0.00003 -0.00005 -0.00008 -0.00005 D8 -3.12515 0.00000 -0.00016 0.00011 -0.00005 -3.12520 D9 3.12517 0.00000 0.00011 -0.00012 -0.00001 3.12516 D10 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00001 D11 -1.25013 0.00000 0.00010 -0.00036 -0.00026 -1.25038 D12 0.97688 0.00000 0.00018 -0.00026 -0.00008 0.97680 D13 3.00694 0.00000 0.00018 -0.00028 -0.00010 3.00684 D14 0.89209 -0.00001 0.00015 -0.00031 -0.00016 0.89193 D15 3.11910 0.00000 0.00022 -0.00021 0.00001 3.11911 D16 -1.13403 0.00000 0.00022 -0.00023 -0.00001 -1.13403 D17 3.02098 0.00000 0.00006 -0.00035 -0.00028 3.02070 D18 -1.03519 0.00001 0.00014 -0.00025 -0.00011 -1.03530 D19 0.99486 0.00001 0.00014 -0.00026 -0.00012 0.99474 D20 -0.95522 0.00001 0.00015 0.00003 0.00018 -0.95504 D21 -3.08463 0.00001 0.00019 0.00007 0.00026 -3.08436 D22 1.16853 0.00000 0.00015 -0.00001 0.00013 1.16867 D23 1.03859 0.00000 0.00006 0.00007 0.00012 1.03871 D24 -1.09082 0.00000 0.00010 0.00011 0.00021 -1.09062 D25 -3.12085 -0.00001 0.00005 0.00002 0.00008 -3.12077 D26 -3.11767 0.00000 0.00002 -0.00001 0.00001 -3.11766 D27 1.03610 0.00000 0.00007 0.00003 0.00009 1.03620 D28 -0.99392 0.00000 0.00002 -0.00006 -0.00004 -0.99396 D29 1.03094 0.00001 0.00000 0.00013 0.00013 1.03107 D30 -2.12582 0.00001 0.00013 -0.00002 0.00011 -2.12571 D31 -3.13978 0.00000 0.00001 0.00001 0.00002 -3.13976 D32 -0.01335 0.00000 0.00014 -0.00014 0.00000 -0.01335 D33 -1.00393 0.00000 0.00005 0.00005 0.00011 -1.00382 D34 2.12250 0.00000 0.00018 -0.00010 0.00008 2.12258 D35 -0.97624 0.00000 0.00016 -0.00027 -0.00011 -0.97634 D36 1.25112 0.00001 0.00016 -0.00026 -0.00010 1.25103 D37 -3.00603 0.00000 0.00011 -0.00029 -0.00018 -3.00621 D38 -3.11864 0.00000 0.00011 -0.00018 -0.00008 -3.11872 D39 -0.89128 0.00001 0.00011 -0.00018 -0.00006 -0.89135 D40 1.13475 0.00000 0.00006 -0.00020 -0.00014 1.13460 D41 1.03585 0.00000 0.00019 -0.00027 -0.00008 1.03577 D42 -3.01998 0.00000 0.00019 -0.00026 -0.00007 -3.02005 D43 -0.99395 0.00000 0.00014 -0.00029 -0.00015 -0.99410 D44 3.08425 0.00000 0.00001 -0.00002 -0.00002 3.08423 D45 -1.16884 0.00000 0.00005 0.00001 0.00007 -1.16877 D46 0.95497 0.00000 0.00003 -0.00001 0.00002 0.95499 D47 1.09037 0.00000 0.00000 0.00004 0.00004 1.09041 D48 3.12047 0.00000 0.00005 0.00008 0.00013 3.12060 D49 -1.03891 0.00000 0.00003 0.00006 0.00008 -1.03883 D50 -1.03639 0.00000 0.00008 0.00000 0.00009 -1.03631 D51 0.99371 0.00000 0.00013 0.00004 0.00017 0.99388 D52 3.11751 0.00000 0.00011 0.00002 0.00013 3.11764 D53 -0.00042 0.00000 -0.00023 0.00034 0.00011 -0.00031 D54 -2.20540 0.00002 -0.00008 0.00053 0.00045 -2.20495 D55 2.10020 0.00002 -0.00025 0.00057 0.00032 2.10052 D56 2.20394 -0.00002 -0.00034 0.00040 0.00006 2.20400 D57 -0.00104 0.00000 -0.00019 0.00060 0.00041 -0.00063 D58 -1.97863 0.00001 -0.00035 0.00063 0.00028 -1.97835 D59 -2.10182 -0.00001 -0.00014 0.00045 0.00031 -2.10150 D60 1.97639 0.00001 0.00001 0.00065 0.00066 1.97705 D61 -0.00120 0.00001 -0.00016 0.00068 0.00053 -0.00067 D62 -1.87915 -0.00001 -0.00017 -0.00064 -0.00081 -1.87996 D63 2.29637 0.00000 0.00006 -0.00058 -0.00052 2.29585 D64 0.19780 -0.00001 -0.00015 -0.00069 -0.00084 0.19697 D65 1.88092 0.00000 0.00044 -0.00042 0.00002 1.88093 D66 -0.19583 0.00000 0.00043 -0.00046 -0.00003 -0.19586 D67 -2.29444 -0.00002 0.00025 -0.00057 -0.00031 -2.29475 D68 0.00017 0.00000 -0.00013 -0.00002 -0.00015 0.00002 D69 2.11220 0.00000 -0.00019 -0.00008 -0.00027 2.11194 D70 -2.11297 0.00000 -0.00013 -0.00003 -0.00016 -2.11313 D71 -2.11157 0.00000 -0.00010 -0.00007 -0.00017 -2.11175 D72 0.00046 -0.00001 -0.00016 -0.00013 -0.00029 0.00017 D73 2.05847 0.00000 -0.00010 -0.00008 -0.00018 2.05829 D74 2.11340 0.00000 -0.00016 0.00001 -0.00015 2.11325 D75 -2.05775 0.00000 -0.00022 -0.00005 -0.00027 -2.05802 D76 0.00026 0.00000 -0.00016 0.00000 -0.00016 0.00010 D77 0.32306 0.00000 -0.00053 0.00007 -0.00047 0.32259 D78 -1.75005 0.00000 -0.00044 0.00006 -0.00038 -1.75043 D79 2.33089 0.00000 -0.00028 0.00000 -0.00027 2.33062 D80 -0.32391 0.00002 0.00042 0.00043 0.00085 -0.32306 D81 1.74916 0.00000 0.00022 0.00052 0.00074 1.74990 D82 -2.33190 0.00001 0.00034 0.00045 0.00080 -2.33111 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001322 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-1.012945D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 -DE/DX = 0.0 ! ! R2 R(1,4) 1.342 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5536 -DE/DX = 0.0001 ! ! R5 R(2,12) 1.1072 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5506 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5178 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5536 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.1072 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5507 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1068 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5576 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4437 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.1067 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4439 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1048 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1036 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5442 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1048 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1036 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4386 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4387 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0989 -DE/DX = 0.0001 ! ! R25 R(21,23) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5787 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.1683 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.2465 -DE/DX = 0.0 ! ! A4 A(1,2,7) 105.7346 -DE/DX = 0.0 ! ! A5 A(1,2,12) 113.1344 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.3594 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4658 -DE/DX = 0.0 ! ! A8 A(7,2,16) 109.2989 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.653 -DE/DX = 0.0 ! ! A10 A(4,3,9) 105.7444 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.1367 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.3633 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.4688 -DE/DX = 0.0 ! ! A14 A(9,3,13) 109.2803 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.6523 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5798 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.2439 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1698 -DE/DX = 0.0 ! ! A19 A(2,7,8) 111.7927 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6907 -DE/DX = 0.0 ! ! A21 A(2,7,20) 111.7989 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.0982 -DE/DX = 0.0 ! ! A23 A(8,7,20) 103.9611 -DE/DX = 0.0 ! ! A24 A(9,7,20) 105.2122 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6965 -DE/DX = 0.0 ! ! A26 A(3,9,10) 111.8169 -DE/DX = 0.0 ! ! A27 A(3,9,19) 111.7562 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.096 -DE/DX = 0.0 ! ! A29 A(7,9,19) 105.2179 -DE/DX = 0.0 ! ! A30 A(10,9,19) 103.9665 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.2548 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.5283 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.9953 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.5121 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9369 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.542 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.9974 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.2674 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.5238 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9354 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.5406 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.5046 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.467 -DE/DX = 0.0 ! ! A44 A(7,20,21) 109.4695 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.1714 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5499 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.349 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5529 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.3352 -DE/DX = 0.0 ! ! A50 A(22,21,23) 115.5433 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.0821 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 179.8938 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.5219 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.7886 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7645 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.6074 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0017 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.0577 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.059 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.6271 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.9712 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 172.2848 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 51.1131 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.7114 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.975 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 173.0896 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -59.3121 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 57.0015 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7298 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.7361 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.952 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 59.5067 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -62.4996 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.8114 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.6295 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.3642 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -56.9476 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 59.0682 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.8005 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -179.8962 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.7649 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.521 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.6103 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.9342 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.6841 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -172.2329 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.685 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -51.0667 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.0163 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 59.3498 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -173.032 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.949 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.7144 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9694 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7157 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 62.4736 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.7899 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -59.525 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.381 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 56.9352 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.6203 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0242 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -126.3602 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 120.3325 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 126.2764 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0596 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -113.3669 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -120.4251 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 113.2389 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0685 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -107.6676 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 131.5724 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.3334 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 107.7685 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.2201 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -131.4617 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0099 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 121.0204 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -121.064 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.9843 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0261 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.9418 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 121.089 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.9006 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0151 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 18.5097 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -100.2703 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 133.5503 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -18.5585 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 100.2196 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -133.6083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031430 0.835809 -0.058373 2 6 0 0.470965 0.646369 -0.161931 3 6 0 -0.315680 3.128379 -0.235026 4 6 0 -1.436719 2.114632 -0.096015 5 1 0 -1.664046 -0.030469 0.050132 6 1 0 -2.454376 2.463192 -0.023272 7 6 0 0.884023 1.286773 -1.515744 8 1 0 0.545703 0.680119 -2.377473 9 6 0 0.413916 2.771139 -1.559287 10 1 0 -0.196264 3.026006 -2.446750 11 1 0 -0.676287 4.174820 -0.261783 12 1 0 0.778847 -0.416566 -0.126556 13 6 0 0.652648 2.913895 0.957011 14 1 0 1.514009 3.598075 0.854351 15 1 0 0.145353 3.187294 1.898182 16 6 0 1.118869 1.442417 1.000407 17 1 0 2.218635 1.374249 0.920406 18 1 0 0.845149 0.977726 1.963279 19 8 0 1.620145 3.545820 -1.731566 20 8 0 2.318659 1.339133 -1.668473 21 6 0 2.766143 2.699536 -1.531377 22 1 0 3.165857 2.855036 -0.519599 23 1 0 3.467939 2.898008 -2.354011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517828 0.000000 3 C 2.408190 2.604712 0.000000 4 C 1.342036 2.408194 1.517806 0.000000 5 H 1.078153 2.249745 3.446407 2.162057 0.000000 6 H 2.162031 3.446402 2.249741 1.078152 2.616935 7 C 2.448726 1.553559 2.543823 2.843734 3.267989 8 H 2.808882 2.217060 3.365417 3.345576 3.358749 9 C 2.843812 2.543719 1.553575 2.448881 3.841505 10 H 3.346462 3.365748 2.217309 2.809856 4.210800 11 H 3.364000 3.711621 1.107156 2.202297 4.330983 12 H 2.202316 1.107191 3.711655 3.364019 2.479520 13 C 2.861042 2.535096 1.550682 2.472476 3.854708 14 H 3.865545 3.291404 2.180624 3.436655 4.890106 15 H 3.277561 3.287307 2.183254 2.762313 4.128342 16 C 2.472403 1.550645 2.535092 2.860951 3.288926 17 H 3.436691 2.180736 3.291617 3.865603 4.219694 18 H 2.762022 2.183192 3.287153 3.277219 3.312499 19 O 4.144223 3.491588 2.482198 3.750699 5.172060 20 O 3.750847 2.482653 3.492265 4.144501 4.548775 21 C 4.479372 3.370270 3.370766 4.479556 5.438812 22 H 4.680516 3.502654 3.503826 4.680954 5.654971 23 H 5.455908 4.342459 4.342687 5.455996 6.379118 6 7 8 9 10 6 H 0.000000 7 C 3.841398 0.000000 8 H 4.209761 1.106827 0.000000 9 C 3.268221 1.557639 2.249258 0.000000 10 H 3.359922 2.249161 2.461402 1.106737 0.000000 11 H 2.479548 3.513944 4.264076 2.200541 2.514812 12 H 4.330981 2.200515 2.514697 3.513880 4.264439 13 C 3.289025 2.969103 4.014969 2.531625 3.509816 14 H 4.219747 3.369919 4.460580 2.778431 3.761591 15 H 3.312839 3.976493 4.972668 3.492764 4.361324 16 C 3.854605 2.531875 3.509942 2.968922 4.014999 17 H 4.890128 2.779148 3.762515 3.370043 4.460692 18 H 4.127936 3.492939 4.361235 3.976275 4.972760 19 O 4.548854 2.385739 3.127917 1.443884 2.020157 20 O 5.172239 1.443693 2.019988 2.385500 3.126674 21 C 5.439123 2.353406 3.118377 2.353482 3.117747 22 H 5.655697 2.942536 3.879068 2.942987 3.879047 23 H 6.379280 3.158384 3.668657 3.158281 3.667610 11 12 13 14 15 11 H 0.000000 12 H 4.818353 0.000000 13 C 2.200331 3.504570 0.000000 14 H 2.525032 4.197617 1.104801 0.000000 15 H 2.513115 4.181947 1.103584 1.769617 0.000000 16 C 3.504531 2.200335 1.544180 2.196436 2.190509 17 H 4.197778 2.525101 2.196398 2.333723 2.922614 18 H 4.181755 2.513137 2.190521 2.922897 2.318650 19 O 2.798125 4.357103 2.926401 2.588622 3.934288 20 O 4.357707 2.798394 3.485489 3.480650 4.567273 21 C 3.954574 3.953853 3.271832 2.840230 4.343768 22 H 4.070673 4.068867 2.915487 2.273422 3.883233 23 H 4.814798 4.814475 4.346145 3.821194 5.404110 16 17 18 19 20 16 C 0.000000 17 H 1.104776 0.000000 18 H 1.103623 1.769542 0.000000 19 O 3.484144 3.479493 4.565918 0.000000 20 O 2.927983 2.591049 3.935921 2.315464 0.000000 21 C 3.271664 2.840315 4.343670 1.438605 1.438657 22 H 2.914802 2.272350 3.882610 2.082133 2.082215 23 H 4.346147 3.821571 5.404212 2.054615 2.054482 21 22 23 21 C 0.000000 22 H 1.098930 0.000000 23 H 1.099379 1.859615 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 -2.021184 -0.671942 -0.658247 2 6 0 -0.792596 -1.302419 -0.028269 3 6 0 -0.793116 1.302291 -0.030846 4 6 0 -2.021447 0.670094 -0.659549 5 1 0 -2.801339 -1.309936 -1.041308 6 1 0 -2.801874 1.306998 -1.043865 7 6 0 0.417643 -0.779510 -0.850115 8 1 0 0.455322 -1.232219 -1.859423 9 6 0 0.417521 0.778129 -0.851339 10 1 0 0.456177 1.229182 -1.861251 11 1 0 -0.818990 2.409078 -0.042990 12 1 0 -0.818076 -2.409273 -0.038240 13 6 0 -0.693488 0.773475 1.423472 14 1 0 0.225240 1.168816 1.892758 15 1 0 -1.540078 1.161208 2.015795 16 6 0 -0.693331 -0.770704 1.424978 17 1 0 0.225251 -1.164906 1.895448 18 1 0 -1.540036 -1.157442 2.017860 19 8 0 1.674998 1.157704 -0.251779 20 8 0 1.675763 -1.157759 -0.251526 21 6 0 2.294211 0.000274 0.336875 22 1 0 2.117628 0.000376 1.421525 23 1 0 3.349420 0.000439 0.028379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948703 1.1849834 1.0822504 ********************************************************************** 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 -- -1.16231 -1.10534 -1.04689 -0.97068 -0.95944 Alpha occ. eigenvalues -- -0.94985 -0.85912 -0.80711 -0.77377 -0.76133 Alpha occ. eigenvalues -- -0.66504 -0.64974 -0.63614 -0.61520 -0.56587 Alpha occ. eigenvalues -- -0.56240 -0.55609 -0.51829 -0.51801 -0.50283 Alpha occ. eigenvalues -- -0.49212 -0.48782 -0.47041 -0.46947 -0.43645 Alpha occ. eigenvalues -- -0.41415 -0.41379 -0.38133 -0.38063 -0.35625 Alpha virt. eigenvalues -- 0.02852 0.05997 0.08033 0.11106 0.12191 Alpha virt. eigenvalues -- 0.12543 0.13408 0.13941 0.14475 0.14673 Alpha virt. eigenvalues -- 0.15435 0.16557 0.17454 0.18616 0.19248 Alpha virt. eigenvalues -- 0.19607 0.20204 0.20289 0.20507 0.20907 Alpha virt. eigenvalues -- 0.22151 0.22222 0.22337 0.22458 0.23382 Alpha virt. eigenvalues -- 0.23426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172497 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122209 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122142 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172487 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853452 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853452 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 3.897402 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862210 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.897359 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862260 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860098 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860094 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 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 C 4.256644 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859116 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866131 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256654 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859179 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866120 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 6.486846 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486748 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770479 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.888626 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867794 Mulliken charges: 1 1 C -0.172497 2 C -0.122209 3 C -0.122142 4 C -0.172487 5 H 0.146548 6 H 0.146548 7 C 0.102598 8 H 0.137790 9 C 0.102641 10 H 0.137740 11 H 0.139902 12 H 0.139906 13 C -0.256644 14 H 0.140884 15 H 0.133869 16 C -0.256654 17 H 0.140821 18 H 0.133880 19 O -0.486846 20 O -0.486748 21 C 0.229521 22 H 0.111374 23 H 0.132206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025950 2 C 0.017697 3 C 0.017761 4 C -0.025939 7 C 0.240388 9 C 0.240381 13 C 0.018108 16 C 0.018047 19 O -0.486846 20 O -0.486748 21 C 0.473101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6036 Y= -0.0006 Z= 0.4186 Tot= 1.6573 N-N= 3.891843733144D+02 E-N=-7.019209750260D+02 KE=-3.769935222071D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C9H12O2|CYY113|31-Oct-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-1.0314300923,0.8358094893,-0.0583729952|C,0.47096 47275,0.6463689435,-0.1619307105|C,-0.3156795734,3.1283785065,-0.23502 6339|C,-1.4367188508,2.1146315529,-0.0960145143|H,-1.6640464526,-0.030 4686028,0.050131693|H,-2.4543758678,2.4631917286,-0.0232724579|C,0.884 0233241,1.2867728712,-1.515743646|H,0.545703454,0.680119001,-2.3774732 057|C,0.4139156265,2.7711388468,-1.5592872594|H,-0.1962637595,3.026005 5576,-2.4467498863|H,-0.6762871815,4.1748203954,-0.2617825314|H,0.7788 469273,-0.4165656564,-0.1265556043|C,0.652647852,2.9138947758,0.957010 559|H,1.5140094043,3.5980754145,0.8543510611|H,0.1453532301,3.18729382 1,1.898181572|C,1.1188692889,1.4424167856,1.000406827|H,2.2186345236,1 .3742486451,0.9204059501|H,0.8451485074,0.9777263128,1.9632793048|O,1. 6201448822,3.5458203011,-1.7315659842|O,2.3186593153,1.3391326004,-1.6 684732154|C,2.7661429104,2.699535898,-1.53137682|H,3.1658574889,2.8550 356476,-0.5195985642|H,3.4679388455,2.8980079342,-2.3540107132||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.1136715|RMSD=3.710e-009|RMSF=3.357e -005|Dipole=-0.4294451,-0.1224106,0.4751184|PG=C01 [X(C9H12O2)]||@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 22:48:03 2017. 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0314300923,0.8358094893,-0.0583729952 C,0,0.4709647275,0.6463689435,-0.1619307105 C,0,-0.3156795734,3.1283785065,-0.235026339 C,0,-1.4367188508,2.1146315529,-0.0960145143 H,0,-1.6640464526,-0.0304686028,0.050131693 H,0,-2.4543758678,2.4631917286,-0.0232724579 C,0,0.8840233241,1.2867728712,-1.515743646 H,0,0.545703454,0.680119001,-2.3774732057 C,0,0.4139156265,2.7711388468,-1.5592872594 H,0,-0.1962637595,3.0260055576,-2.4467498863 H,0,-0.6762871815,4.1748203954,-0.2617825314 H,0,0.7788469273,-0.4165656564,-0.1265556043 C,0,0.652647852,2.9138947758,0.957010559 H,0,1.5140094043,3.5980754145,0.8543510611 H,0,0.1453532301,3.187293821,1.898181572 C,0,1.1188692889,1.4424167856,1.000406827 H,0,2.2186345236,1.3742486451,0.9204059501 H,0,0.8451485074,0.9777263128,1.9632793048 O,0,1.6201448822,3.5458203011,-1.7315659842 O,0,2.3186593153,1.3391326004,-1.6684732154 C,0,2.7661429104,2.699535898,-1.53137682 H,0,3.1658574889,2.8550356476,-0.5195985642 H,0,3.4679388455,2.8980079342,-2.3540107132 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.342 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5536 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1072 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5506 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5178 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5536 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1072 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5507 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1068 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5576 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4437 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1067 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4439 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1048 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1036 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5442 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1048 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1036 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4386 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4387 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0989 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0994 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.5787 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.1683 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.2465 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 105.7346 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 113.1344 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 107.3594 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.4658 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 109.2989 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.653 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 105.7444 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 113.1367 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 107.3633 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.4688 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 109.2803 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.6523 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.5798 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.2439 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.1698 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 111.7927 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.6907 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 111.7989 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 114.0982 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 103.9611 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 105.2122 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.6965 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 111.8169 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 111.7562 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 114.096 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 105.2179 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 103.9665 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.2548 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.5283 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.9953 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.5121 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9369 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.542 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.9974 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.2674 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.5238 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9354 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.5406 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.5046 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 109.467 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 109.4695 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.1714 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.5499 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 107.349 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.5529 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 107.3352 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 115.5433 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.0821 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 179.8938 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.5219 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.7886 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7645 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.6074 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0017 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.0577 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.059 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0005 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.6271 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.9712 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 172.2848 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 51.1131 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.7114 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.975 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 173.0896 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -59.3121 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 57.0015 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7298 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.7361 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.952 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 59.5067 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -62.4996 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.8114 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.6295 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.3642 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -56.9476 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 59.0682 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.8005 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) -179.8962 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7649 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.521 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.6103 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.9342 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.6841 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -172.2329 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.685 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -51.0667 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 65.0163 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 59.3498 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -173.032 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -56.949 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.7144 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9694 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7157 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 62.4736 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.7899 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -59.525 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.381 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 56.9352 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.6203 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0242 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -126.3602 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 120.3325 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 126.2764 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0596 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -113.3669 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -120.4251 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 113.2389 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0685 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -107.6676 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 131.5724 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 11.3334 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 107.7685 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -11.2201 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -131.4617 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0099 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 121.0204 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -121.064 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.9843 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0261 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 117.9418 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 121.089 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -117.9006 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0151 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 18.5097 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) -100.2703 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) 133.5503 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -18.5585 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) 100.2196 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) -133.6083 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 -1.031430 0.835809 -0.058373 2 6 0 0.470965 0.646369 -0.161931 3 6 0 -0.315680 3.128379 -0.235026 4 6 0 -1.436719 2.114632 -0.096015 5 1 0 -1.664046 -0.030469 0.050132 6 1 0 -2.454376 2.463192 -0.023272 7 6 0 0.884023 1.286773 -1.515744 8 1 0 0.545703 0.680119 -2.377473 9 6 0 0.413916 2.771139 -1.559287 10 1 0 -0.196264 3.026006 -2.446750 11 1 0 -0.676287 4.174820 -0.261783 12 1 0 0.778847 -0.416566 -0.126556 13 6 0 0.652648 2.913895 0.957011 14 1 0 1.514009 3.598075 0.854351 15 1 0 0.145353 3.187294 1.898182 16 6 0 1.118869 1.442417 1.000407 17 1 0 2.218635 1.374249 0.920406 18 1 0 0.845149 0.977726 1.963279 19 8 0 1.620145 3.545820 -1.731566 20 8 0 2.318659 1.339133 -1.668473 21 6 0 2.766143 2.699536 -1.531377 22 1 0 3.165857 2.855036 -0.519599 23 1 0 3.467939 2.898008 -2.354011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517828 0.000000 3 C 2.408190 2.604712 0.000000 4 C 1.342036 2.408194 1.517806 0.000000 5 H 1.078153 2.249745 3.446407 2.162057 0.000000 6 H 2.162031 3.446402 2.249741 1.078152 2.616935 7 C 2.448726 1.553559 2.543823 2.843734 3.267989 8 H 2.808882 2.217060 3.365417 3.345576 3.358749 9 C 2.843812 2.543719 1.553575 2.448881 3.841505 10 H 3.346462 3.365748 2.217309 2.809856 4.210800 11 H 3.364000 3.711621 1.107156 2.202297 4.330983 12 H 2.202316 1.107191 3.711655 3.364019 2.479520 13 C 2.861042 2.535096 1.550682 2.472476 3.854708 14 H 3.865545 3.291404 2.180624 3.436655 4.890106 15 H 3.277561 3.287307 2.183254 2.762313 4.128342 16 C 2.472403 1.550645 2.535092 2.860951 3.288926 17 H 3.436691 2.180736 3.291617 3.865603 4.219694 18 H 2.762022 2.183192 3.287153 3.277219 3.312499 19 O 4.144223 3.491588 2.482198 3.750699 5.172060 20 O 3.750847 2.482653 3.492265 4.144501 4.548775 21 C 4.479372 3.370270 3.370766 4.479556 5.438812 22 H 4.680516 3.502654 3.503826 4.680954 5.654971 23 H 5.455908 4.342459 4.342687 5.455996 6.379118 6 7 8 9 10 6 H 0.000000 7 C 3.841398 0.000000 8 H 4.209761 1.106827 0.000000 9 C 3.268221 1.557639 2.249258 0.000000 10 H 3.359922 2.249161 2.461402 1.106737 0.000000 11 H 2.479548 3.513944 4.264076 2.200541 2.514812 12 H 4.330981 2.200515 2.514697 3.513880 4.264439 13 C 3.289025 2.969103 4.014969 2.531625 3.509816 14 H 4.219747 3.369919 4.460580 2.778431 3.761591 15 H 3.312839 3.976493 4.972668 3.492764 4.361324 16 C 3.854605 2.531875 3.509942 2.968922 4.014999 17 H 4.890128 2.779148 3.762515 3.370043 4.460692 18 H 4.127936 3.492939 4.361235 3.976275 4.972760 19 O 4.548854 2.385739 3.127917 1.443884 2.020157 20 O 5.172239 1.443693 2.019988 2.385500 3.126674 21 C 5.439123 2.353406 3.118377 2.353482 3.117747 22 H 5.655697 2.942536 3.879068 2.942987 3.879047 23 H 6.379280 3.158384 3.668657 3.158281 3.667610 11 12 13 14 15 11 H 0.000000 12 H 4.818353 0.000000 13 C 2.200331 3.504570 0.000000 14 H 2.525032 4.197617 1.104801 0.000000 15 H 2.513115 4.181947 1.103584 1.769617 0.000000 16 C 3.504531 2.200335 1.544180 2.196436 2.190509 17 H 4.197778 2.525101 2.196398 2.333723 2.922614 18 H 4.181755 2.513137 2.190521 2.922897 2.318650 19 O 2.798125 4.357103 2.926401 2.588622 3.934288 20 O 4.357707 2.798394 3.485489 3.480650 4.567273 21 C 3.954574 3.953853 3.271832 2.840230 4.343768 22 H 4.070673 4.068867 2.915487 2.273422 3.883233 23 H 4.814798 4.814475 4.346145 3.821194 5.404110 16 17 18 19 20 16 C 0.000000 17 H 1.104776 0.000000 18 H 1.103623 1.769542 0.000000 19 O 3.484144 3.479493 4.565918 0.000000 20 O 2.927983 2.591049 3.935921 2.315464 0.000000 21 C 3.271664 2.840315 4.343670 1.438605 1.438657 22 H 2.914802 2.272350 3.882610 2.082133 2.082215 23 H 4.346147 3.821571 5.404212 2.054615 2.054482 21 22 23 21 C 0.000000 22 H 1.098930 0.000000 23 H 1.099379 1.859615 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 -2.021184 -0.671942 -0.658247 2 6 0 -0.792596 -1.302419 -0.028269 3 6 0 -0.793116 1.302291 -0.030846 4 6 0 -2.021447 0.670094 -0.659549 5 1 0 -2.801339 -1.309936 -1.041308 6 1 0 -2.801874 1.306998 -1.043865 7 6 0 0.417643 -0.779510 -0.850115 8 1 0 0.455322 -1.232219 -1.859423 9 6 0 0.417521 0.778129 -0.851339 10 1 0 0.456177 1.229182 -1.861251 11 1 0 -0.818990 2.409078 -0.042990 12 1 0 -0.818076 -2.409273 -0.038240 13 6 0 -0.693488 0.773475 1.423472 14 1 0 0.225240 1.168816 1.892758 15 1 0 -1.540078 1.161208 2.015795 16 6 0 -0.693331 -0.770704 1.424978 17 1 0 0.225251 -1.164906 1.895448 18 1 0 -1.540036 -1.157442 2.017860 19 8 0 1.674998 1.157704 -0.251779 20 8 0 1.675763 -1.157759 -0.251526 21 6 0 2.294211 0.000274 0.336875 22 1 0 2.117628 0.000376 1.421525 23 1 0 3.349420 0.000439 0.028379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948703 1.1849834 1.0822504 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 389.1843733144 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\product_min.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) = -0.113671453658 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -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=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.25D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 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 -- -1.16231 -1.10534 -1.04689 -0.97068 -0.95944 Alpha occ. eigenvalues -- -0.94985 -0.85912 -0.80711 -0.77377 -0.76133 Alpha occ. eigenvalues -- -0.66504 -0.64974 -0.63614 -0.61520 -0.56587 Alpha occ. eigenvalues -- -0.56240 -0.55609 -0.51829 -0.51801 -0.50283 Alpha occ. eigenvalues -- -0.49212 -0.48782 -0.47041 -0.46947 -0.43645 Alpha occ. eigenvalues -- -0.41415 -0.41379 -0.38133 -0.38063 -0.35625 Alpha virt. eigenvalues -- 0.02852 0.05997 0.08033 0.11106 0.12191 Alpha virt. eigenvalues -- 0.12543 0.13408 0.13941 0.14475 0.14673 Alpha virt. eigenvalues -- 0.15435 0.16557 0.17454 0.18616 0.19248 Alpha virt. eigenvalues -- 0.19607 0.20204 0.20289 0.20507 0.20907 Alpha virt. eigenvalues -- 0.22151 0.22222 0.22337 0.22458 0.23382 Alpha virt. eigenvalues -- 0.23426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172497 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122209 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122142 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172487 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853452 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853452 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 3.897402 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862210 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.897359 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862260 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860098 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860094 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 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 C 4.256644 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859116 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866131 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256654 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859179 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866120 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 6.486846 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486748 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770479 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.888626 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867794 Mulliken charges: 1 1 C -0.172497 2 C -0.122209 3 C -0.122142 4 C -0.172487 5 H 0.146548 6 H 0.146548 7 C 0.102598 8 H 0.137790 9 C 0.102641 10 H 0.137740 11 H 0.139902 12 H 0.139906 13 C -0.256644 14 H 0.140884 15 H 0.133869 16 C -0.256654 17 H 0.140821 18 H 0.133880 19 O -0.486846 20 O -0.486748 21 C 0.229521 22 H 0.111374 23 H 0.132206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025950 2 C 0.017697 3 C 0.017761 4 C -0.025939 7 C 0.240388 9 C 0.240381 13 C 0.018108 16 C 0.018047 19 O -0.486846 20 O -0.486748 21 C 0.473101 APT charges: 1 1 C -0.194415 2 C -0.125354 3 C -0.125240 4 C -0.194403 5 H 0.168837 6 H 0.168841 7 C 0.263473 8 H 0.093430 9 C 0.263346 10 H 0.093349 11 H 0.124198 12 H 0.124195 13 C -0.254575 14 H 0.132320 15 H 0.127460 16 C -0.254590 17 H 0.132242 18 H 0.127466 19 O -0.647358 20 O -0.647332 21 C 0.477890 22 H 0.041619 23 H 0.104571 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025578 2 C -0.001159 3 C -0.001042 4 C -0.025562 7 C 0.356903 9 C 0.356694 13 C 0.005204 16 C 0.005119 19 O -0.647358 20 O -0.647332 21 C 0.624080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6036 Y= -0.0006 Z= 0.4186 Tot= 1.6573 N-N= 3.891843733144D+02 E-N=-7.019209750277D+02 KE=-3.769935222084D+01 Exact polarizability: 71.181 0.002 75.890 6.267 -0.013 53.323 Approx polarizability: 51.216 0.003 61.842 7.418 -0.014 38.400 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.4568 -3.2889 -2.4710 -0.0025 0.0883 0.1819 Low frequencies --- 103.9326 156.1959 226.4763 Diagonal vibrational polarizability: 13.9645178 5.5576244 18.8148882 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 -- 103.9326 156.1958 226.4763 Red. masses -- 5.0746 2.3777 4.3478 Frc consts -- 0.0323 0.0342 0.1314 IR Inten -- 0.1663 15.2337 7.4823 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.06 0.00 0.00 0.04 -0.08 0.00 0.05 2 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 -0.02 -0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 0.05 5 1 0.04 -0.14 0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 6 1 -0.04 -0.14 -0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 7 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 8 1 -0.19 0.09 -0.08 -0.02 -0.01 -0.04 0.14 -0.02 -0.06 9 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.01 0.00 -0.08 10 1 0.19 0.09 0.08 -0.02 0.01 -0.04 0.14 0.02 -0.06 11 1 -0.12 0.03 -0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 12 1 0.12 0.03 0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 13 6 -0.08 0.14 -0.04 0.05 0.00 0.00 0.20 0.00 -0.12 14 1 -0.13 0.26 -0.03 0.05 0.01 -0.01 0.28 0.01 -0.27 15 1 -0.14 0.10 -0.10 0.05 0.00 0.01 0.30 0.00 0.02 16 6 0.08 0.14 0.04 0.05 0.00 0.00 0.22 0.00 -0.12 17 1 0.13 0.26 0.03 0.05 -0.01 -0.01 0.31 0.00 -0.28 18 1 0.14 0.10 0.10 0.06 0.00 0.01 0.33 -0.01 0.03 19 8 -0.06 -0.04 0.29 0.03 -0.03 -0.10 -0.11 0.01 0.18 20 8 0.06 -0.04 -0.29 0.03 0.03 -0.10 -0.12 -0.02 0.18 21 6 0.00 -0.16 0.00 -0.20 0.00 0.21 -0.05 0.00 0.07 22 1 0.00 -0.42 0.00 -0.65 0.00 0.13 0.11 0.00 0.10 23 1 0.00 -0.05 0.00 -0.07 0.00 0.64 -0.08 0.00 -0.06 4 5 6 A A A Frequencies -- 230.7770 332.7441 349.4386 Red. masses -- 1.8280 4.4811 2.8147 Frc consts -- 0.0574 0.2923 0.2025 IR Inten -- 0.2310 0.6270 2.4495 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 -0.02 0.17 0.01 -0.10 0.00 0.16 2 6 0.00 -0.01 0.01 -0.08 -0.02 0.02 0.03 0.00 -0.09 3 6 0.00 -0.01 -0.01 0.08 -0.02 -0.02 0.03 0.00 -0.09 4 6 -0.01 -0.03 0.02 0.02 0.17 -0.01 -0.10 0.00 0.16 5 1 0.03 -0.04 -0.05 -0.08 0.22 0.02 -0.25 0.00 0.45 6 1 -0.03 -0.04 0.05 0.08 0.22 -0.02 -0.25 0.00 0.45 7 6 0.00 0.00 0.01 0.04 -0.20 0.06 0.08 0.01 -0.02 8 1 -0.02 -0.02 0.01 0.03 -0.33 0.12 0.12 0.00 -0.02 9 6 0.00 0.00 -0.02 -0.04 -0.20 -0.06 0.08 -0.01 -0.02 10 1 0.03 -0.01 -0.02 -0.03 -0.33 -0.12 0.12 0.00 -0.02 11 1 -0.03 -0.01 -0.03 0.31 -0.01 0.00 0.06 0.00 -0.14 12 1 0.03 -0.01 0.02 -0.31 -0.01 0.00 0.06 0.00 -0.14 13 6 0.17 0.01 -0.02 -0.02 -0.05 -0.01 -0.12 0.00 -0.07 14 1 0.37 -0.18 -0.24 -0.09 -0.01 0.08 -0.18 0.00 0.05 15 1 0.40 0.22 0.16 -0.10 -0.07 -0.11 -0.20 0.00 -0.19 16 6 -0.16 0.01 0.02 0.02 -0.05 0.01 -0.12 0.00 -0.07 17 1 -0.36 -0.18 0.23 0.09 -0.01 -0.08 -0.18 0.00 0.05 18 1 -0.39 0.22 -0.16 0.10 -0.07 0.11 -0.20 0.00 -0.19 19 8 -0.04 0.02 0.05 -0.20 0.03 0.09 0.08 -0.01 0.01 20 8 0.04 0.02 -0.05 0.20 0.03 -0.09 0.08 0.01 0.01 21 6 0.00 0.02 0.00 0.00 0.11 0.00 0.08 0.00 0.02 22 1 0.00 -0.03 0.00 0.00 0.02 0.00 0.06 0.00 0.02 23 1 0.00 0.06 0.00 0.00 0.30 0.00 0.09 0.00 0.04 7 8 9 A A A Frequencies -- 371.7677 457.2130 534.4509 Red. masses -- 3.3998 4.1087 3.2032 Frc consts -- 0.2769 0.5060 0.5391 IR Inten -- 0.6534 2.3381 0.0191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.20 0.17 0.00 0.09 0.02 0.07 0.15 2 6 -0.07 -0.03 0.06 0.17 -0.03 0.01 0.14 0.06 -0.06 3 6 0.07 -0.03 -0.06 0.17 0.03 0.01 -0.14 0.06 0.06 4 6 0.12 -0.01 -0.20 0.17 0.00 0.08 -0.02 0.07 -0.15 5 1 -0.29 0.02 0.49 0.13 0.02 0.13 -0.07 -0.01 0.46 6 1 0.29 0.02 -0.49 0.13 -0.02 0.13 0.07 -0.01 -0.46 7 6 -0.08 0.06 0.03 0.00 0.00 -0.16 0.12 0.01 -0.05 8 1 -0.14 0.05 0.03 0.00 -0.03 -0.14 0.21 0.07 -0.07 9 6 0.08 0.06 -0.03 0.00 0.00 -0.16 -0.12 0.01 0.05 10 1 0.14 0.05 -0.03 0.00 0.03 -0.14 -0.21 0.07 0.07 11 1 0.02 -0.03 0.05 0.25 0.03 0.04 -0.14 0.06 0.11 12 1 -0.02 -0.03 -0.05 0.25 -0.03 0.04 0.14 0.06 -0.11 13 6 0.02 -0.13 -0.06 -0.07 0.00 0.03 0.00 0.00 0.03 14 1 0.02 -0.14 -0.05 -0.21 0.02 0.28 0.11 -0.05 -0.13 15 1 0.02 -0.09 -0.10 -0.25 -0.03 -0.19 0.13 -0.01 0.22 16 6 -0.02 -0.13 0.06 -0.07 0.00 0.03 0.00 0.00 -0.03 17 1 -0.02 -0.14 0.05 -0.21 -0.02 0.28 -0.11 -0.05 0.13 18 1 -0.02 -0.09 0.10 -0.25 0.02 -0.19 -0.13 -0.01 -0.22 19 8 0.05 0.08 0.04 -0.15 0.04 0.04 -0.08 -0.10 -0.05 20 8 -0.05 0.08 -0.04 -0.15 -0.04 0.04 0.08 -0.10 0.05 21 6 0.00 0.03 0.00 -0.13 0.00 -0.06 0.00 -0.04 0.00 22 1 0.00 0.02 0.00 -0.04 0.00 -0.04 0.00 -0.01 0.00 23 1 0.00 -0.03 0.00 -0.16 0.00 -0.16 0.00 0.09 0.00 10 11 12 A A A Frequencies -- 570.4991 622.2617 691.0046 Red. masses -- 4.4278 6.3787 7.2609 Frc consts -- 0.8491 1.4552 2.0427 IR Inten -- 0.1528 3.0276 0.0220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.12 0.02 -0.16 0.01 -0.08 -0.04 0.00 -0.02 2 6 -0.09 -0.05 -0.15 0.02 0.35 0.02 0.00 0.04 -0.02 3 6 0.09 -0.05 0.15 0.02 -0.35 0.02 0.00 -0.04 -0.02 4 6 0.18 -0.12 -0.02 -0.16 -0.01 -0.08 -0.04 0.00 -0.02 5 1 -0.37 0.00 0.21 0.01 -0.17 -0.09 -0.07 -0.03 0.10 6 1 0.37 0.00 -0.21 0.01 0.17 -0.09 -0.07 0.03 0.10 7 6 0.00 -0.07 -0.09 0.10 0.04 -0.19 0.13 -0.07 0.12 8 1 0.11 -0.02 -0.10 0.09 -0.20 -0.07 -0.06 0.17 0.00 9 6 0.00 -0.07 0.09 0.10 -0.04 -0.19 0.13 0.07 0.12 10 1 -0.11 -0.02 0.10 0.09 0.20 -0.07 -0.06 -0.17 0.00 11 1 0.04 -0.05 0.00 0.08 -0.33 0.06 -0.06 -0.04 -0.03 12 1 -0.04 -0.05 0.00 0.08 0.33 0.06 -0.06 0.04 -0.03 13 6 0.03 0.17 0.18 0.01 -0.04 0.20 0.01 0.00 0.00 14 1 -0.01 0.11 0.28 -0.03 0.09 0.16 0.02 0.01 -0.03 15 1 0.01 0.14 0.17 -0.03 0.07 0.07 0.03 0.01 0.02 16 6 -0.03 0.17 -0.18 0.01 0.04 0.20 0.01 0.00 0.00 17 1 0.01 0.11 -0.28 -0.03 -0.09 0.16 0.02 -0.01 -0.03 18 1 -0.01 0.14 -0.17 -0.03 -0.07 0.07 0.03 -0.01 0.02 19 8 -0.01 0.03 0.01 0.00 0.00 0.02 0.05 0.38 0.02 20 8 0.01 0.03 -0.01 0.00 0.00 0.02 0.05 -0.38 0.02 21 6 0.00 0.06 0.00 0.02 0.00 0.02 -0.23 0.00 -0.20 22 1 0.00 0.04 0.00 0.03 0.00 0.02 -0.57 0.00 -0.24 23 1 0.00 0.06 0.00 0.02 0.00 0.01 -0.18 0.00 0.04 13 14 15 A A A Frequencies -- 748.8647 793.6816 826.8990 Red. masses -- 5.6975 1.2883 1.5243 Frc consts -- 1.8825 0.4781 0.6141 IR Inten -- 0.9703 19.0925 58.6272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.11 -0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 2 6 -0.09 0.11 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 3 6 0.09 0.11 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 4 6 0.14 -0.11 0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 5 1 -0.18 -0.02 -0.11 0.07 -0.02 -0.18 0.29 0.02 -0.60 6 1 0.18 -0.02 0.11 0.07 0.02 -0.18 0.29 -0.02 -0.60 7 6 0.04 0.21 0.20 -0.01 0.00 0.03 0.03 -0.02 -0.06 8 1 0.05 0.18 0.21 -0.02 0.04 0.02 0.05 -0.08 -0.02 9 6 -0.04 0.21 -0.20 -0.01 0.00 0.03 0.03 0.02 -0.06 10 1 -0.05 0.18 -0.21 -0.02 -0.04 0.01 0.05 0.08 -0.02 11 1 -0.12 0.10 0.12 -0.04 0.00 -0.01 0.00 0.02 -0.01 12 1 0.12 0.10 -0.12 -0.04 0.00 -0.01 0.00 -0.02 -0.01 13 6 0.04 -0.02 -0.01 0.09 0.00 -0.02 -0.03 0.01 -0.03 14 1 -0.08 -0.05 0.20 -0.22 0.28 0.28 0.04 -0.09 -0.07 15 1 -0.12 -0.05 -0.19 -0.26 -0.30 -0.28 0.04 0.05 0.05 16 6 -0.04 -0.02 0.01 0.09 0.00 -0.02 -0.03 -0.01 -0.03 17 1 0.08 -0.05 -0.20 -0.22 -0.28 0.28 0.04 0.09 -0.07 18 1 0.12 -0.05 0.19 -0.26 0.30 -0.28 0.04 -0.05 0.05 19 8 -0.17 -0.13 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 20 8 0.17 -0.13 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 21 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 23 1 0.00 0.29 0.00 0.00 0.00 -0.02 0.02 0.00 0.04 16 17 18 A A A Frequencies -- 895.0849 907.3039 924.2884 Red. masses -- 3.4181 2.5131 2.9601 Frc consts -- 1.6135 1.2189 1.4900 IR Inten -- 22.4407 19.2022 13.5849 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.03 -0.01 0.00 0.04 -0.06 -0.08 -0.03 2 6 0.03 -0.06 -0.02 0.09 0.11 -0.02 0.03 0.25 0.00 3 6 -0.03 -0.06 0.02 0.09 -0.11 -0.02 -0.02 0.25 0.00 4 6 -0.11 0.03 -0.03 -0.01 0.00 0.04 0.06 -0.08 0.03 5 1 0.09 -0.09 0.26 0.20 -0.12 -0.17 0.02 -0.20 0.04 6 1 -0.09 -0.09 -0.26 0.20 0.12 -0.17 -0.02 -0.20 -0.04 7 6 -0.04 0.03 0.22 -0.01 0.12 0.14 0.00 -0.09 0.00 8 1 -0.10 -0.23 0.29 -0.13 0.33 0.01 -0.04 -0.41 0.13 9 6 0.04 0.03 -0.22 -0.01 -0.12 0.14 0.00 -0.09 0.00 10 1 0.10 -0.23 -0.29 -0.13 -0.33 0.01 0.04 -0.41 -0.13 11 1 -0.01 -0.07 0.07 0.32 -0.09 -0.18 -0.03 0.21 -0.06 12 1 0.01 -0.07 -0.07 0.32 0.09 -0.18 0.03 0.21 0.06 13 6 0.00 0.03 0.18 -0.02 -0.01 -0.07 -0.03 -0.05 0.02 14 1 -0.01 -0.01 0.20 0.07 -0.15 -0.09 0.04 -0.17 -0.02 15 1 0.02 -0.06 0.25 0.06 0.17 -0.08 0.03 -0.20 0.18 16 6 0.00 0.03 -0.18 -0.02 0.01 -0.07 0.03 -0.05 -0.02 17 1 0.01 -0.01 -0.20 0.07 0.15 -0.09 -0.04 -0.17 0.03 18 1 -0.02 -0.06 -0.25 0.06 -0.17 -0.08 -0.03 -0.20 -0.18 19 8 0.02 0.05 0.02 -0.05 -0.02 -0.03 0.04 0.04 0.02 20 8 -0.02 0.05 -0.02 -0.05 0.02 -0.03 -0.04 0.04 -0.02 21 6 0.00 -0.10 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 -0.31 0.00 -0.05 0.00 -0.07 0.00 -0.24 0.00 19 20 21 A A A Frequencies -- 955.4770 965.2307 969.2021 Red. masses -- 1.5818 1.8185 2.3852 Frc consts -- 0.8508 0.9982 1.3201 IR Inten -- 0.1964 0.6921 8.4608 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.10 0.04 -0.01 0.11 -0.02 0.00 -0.01 2 6 -0.01 0.02 0.00 -0.03 0.04 0.02 -0.01 -0.08 -0.09 3 6 0.01 0.02 0.00 0.03 0.04 -0.02 -0.01 0.08 -0.09 4 6 -0.09 -0.01 0.10 -0.04 -0.01 -0.11 -0.02 0.00 -0.01 5 1 -0.19 -0.06 0.54 0.34 -0.18 -0.22 -0.06 0.10 -0.11 6 1 0.19 -0.06 -0.54 -0.34 -0.18 0.22 -0.06 -0.10 -0.12 7 6 0.02 -0.01 -0.02 -0.01 -0.01 -0.03 0.01 0.07 -0.01 8 1 0.01 0.01 -0.03 -0.11 0.02 -0.04 0.10 0.29 -0.12 9 6 -0.02 -0.01 0.02 0.01 -0.01 0.03 0.01 -0.07 -0.01 10 1 -0.01 0.01 0.03 0.11 0.02 0.04 0.11 -0.29 -0.12 11 1 0.00 0.02 -0.02 0.00 0.03 -0.03 0.08 0.07 -0.46 12 1 0.00 0.02 0.02 0.00 0.03 0.03 0.08 -0.07 -0.46 13 6 0.08 -0.01 -0.03 0.10 0.00 0.06 0.01 0.14 0.15 14 1 -0.07 -0.02 0.23 -0.07 -0.11 0.40 0.00 0.17 0.09 15 1 -0.11 0.01 -0.27 -0.10 -0.03 -0.18 0.01 0.15 0.09 16 6 -0.08 -0.01 0.03 -0.10 0.00 -0.06 0.01 -0.14 0.15 17 1 0.07 -0.02 -0.23 0.07 -0.11 -0.40 0.00 -0.17 0.10 18 1 0.11 0.01 0.27 0.10 -0.03 0.18 0.01 -0.15 0.09 19 8 0.01 0.00 0.00 0.01 -0.04 0.00 -0.01 0.01 0.00 20 8 -0.01 0.00 0.00 -0.01 -0.04 0.00 -0.01 -0.01 0.00 21 6 0.00 0.02 0.00 0.00 0.08 0.00 0.03 0.00 -0.01 22 1 0.00 -0.04 0.00 0.00 -0.06 0.00 -0.09 0.00 -0.03 23 1 0.00 0.01 0.00 0.00 0.22 0.00 0.05 0.00 0.10 22 23 24 A A A Frequencies -- 991.8566 994.5674 1035.6827 Red. masses -- 1.5938 1.8488 2.0492 Frc consts -- 0.9238 1.0775 1.2950 IR Inten -- 3.7440 44.7694 5.7632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 0.00 0.05 -0.09 -0.03 -0.06 2 6 0.00 0.00 0.02 0.00 -0.01 -0.02 0.04 -0.09 0.04 3 6 0.00 0.00 0.02 0.00 -0.01 0.02 0.04 0.09 0.04 4 6 0.00 0.00 -0.01 0.02 0.00 -0.05 -0.09 0.03 -0.06 5 1 -0.01 -0.01 0.04 0.07 0.01 -0.16 -0.08 -0.08 0.00 6 1 -0.01 0.01 0.04 -0.07 0.01 0.16 -0.08 0.08 0.00 7 6 -0.05 0.05 -0.02 0.08 0.00 -0.02 -0.05 0.04 -0.05 8 1 -0.06 0.00 0.00 0.35 -0.09 0.03 -0.12 0.23 -0.14 9 6 -0.05 -0.05 -0.02 -0.08 0.00 0.02 -0.05 -0.04 -0.06 10 1 -0.06 0.00 0.00 -0.35 -0.09 -0.03 -0.12 -0.23 -0.14 11 1 0.11 0.00 0.07 -0.02 0.00 0.08 0.38 0.09 0.26 12 1 0.11 0.00 0.07 0.02 0.00 -0.08 0.39 -0.09 0.26 13 6 0.00 -0.02 -0.02 0.06 0.01 -0.05 0.01 -0.04 0.01 14 1 0.00 -0.02 0.00 -0.05 0.03 0.13 0.02 -0.23 0.17 15 1 -0.01 -0.05 -0.01 -0.08 0.06 -0.24 0.02 0.03 -0.02 16 6 0.00 0.02 -0.02 -0.06 0.01 0.05 0.01 0.04 0.01 17 1 0.00 0.02 0.00 0.05 0.03 -0.12 0.02 0.23 0.17 18 1 -0.01 0.05 -0.01 0.08 0.06 0.24 0.02 -0.03 -0.02 19 8 -0.02 0.01 0.04 -0.02 0.08 0.00 0.03 0.07 0.00 20 8 -0.02 -0.01 0.04 0.02 0.08 0.00 0.03 -0.07 0.00 21 6 0.15 0.00 -0.11 0.00 -0.16 0.00 0.04 0.00 0.11 22 1 -0.58 0.00 -0.17 0.00 0.18 0.00 0.28 0.00 0.12 23 1 0.31 0.00 0.66 0.00 -0.61 0.00 -0.02 0.00 -0.10 25 26 27 A A A Frequencies -- 1048.9063 1056.2527 1075.0938 Red. masses -- 2.2667 1.2779 2.3588 Frc consts -- 1.4693 0.8400 1.6064 IR Inten -- 5.2391 0.0131 19.9209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 -0.04 -0.02 0.00 0.01 0.04 -0.01 0.00 2 6 0.08 -0.05 -0.01 0.01 -0.01 -0.02 -0.06 0.01 0.03 3 6 0.08 0.05 -0.01 -0.01 -0.01 0.02 0.06 0.01 -0.03 4 6 -0.10 0.01 -0.04 0.02 0.00 -0.01 -0.05 -0.01 0.00 5 1 0.04 -0.18 -0.03 -0.03 0.05 -0.05 0.12 -0.19 0.11 6 1 0.04 0.18 -0.03 0.03 0.05 0.05 -0.12 -0.19 -0.12 7 6 0.02 -0.09 0.05 0.06 -0.01 0.04 -0.09 0.03 -0.08 8 1 0.25 -0.16 0.09 0.13 -0.16 0.09 0.17 0.01 -0.03 9 6 0.02 0.09 0.05 -0.06 -0.01 -0.04 0.09 0.03 0.08 10 1 0.25 0.16 0.09 -0.13 -0.16 -0.09 -0.17 0.00 0.02 11 1 0.01 0.05 0.06 -0.07 0.00 0.09 0.38 0.02 -0.17 12 1 0.01 -0.05 0.06 0.07 0.00 -0.09 -0.38 0.01 0.17 13 6 0.02 0.02 0.02 0.01 0.00 -0.02 -0.05 -0.01 0.02 14 1 0.04 -0.32 0.26 -0.02 0.06 -0.01 0.05 -0.16 -0.01 15 1 0.03 0.29 -0.15 -0.02 0.00 -0.05 0.05 0.06 0.08 16 6 0.02 -0.02 0.02 -0.01 0.00 0.02 0.05 -0.01 -0.02 17 1 0.04 0.32 0.26 0.02 0.06 0.01 -0.05 -0.16 0.01 18 1 0.03 -0.29 -0.15 0.02 0.00 0.05 -0.05 0.07 -0.08 19 8 0.01 -0.09 0.03 0.06 0.03 0.00 -0.07 0.07 -0.07 20 8 0.01 0.09 0.03 -0.06 0.03 0.00 0.07 0.07 0.07 21 6 -0.10 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.19 0.00 22 1 -0.23 0.00 -0.12 0.00 -0.78 0.00 0.00 -0.31 0.00 23 1 -0.04 0.00 0.01 0.00 0.46 0.00 0.00 0.42 0.00 28 29 30 A A A Frequencies -- 1085.2744 1089.9880 1093.2263 Red. masses -- 1.5615 1.2778 1.5831 Frc consts -- 1.0836 0.8945 1.1147 IR Inten -- 6.2557 1.9489 10.2881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 -0.02 -0.02 -0.02 0.03 -0.01 2 6 0.02 0.02 0.04 -0.01 -0.03 0.03 0.05 -0.01 0.03 3 6 0.02 -0.02 0.04 -0.01 0.03 0.03 -0.05 -0.01 -0.03 4 6 0.00 -0.01 -0.01 -0.02 0.02 -0.02 0.02 0.03 0.01 5 1 0.09 -0.15 0.09 -0.06 0.03 0.00 -0.13 0.20 -0.07 6 1 0.08 0.15 0.09 -0.06 -0.02 0.00 0.13 0.20 0.07 7 6 -0.07 0.00 -0.01 0.03 0.05 0.00 -0.08 0.00 -0.05 8 1 -0.27 -0.43 0.17 0.04 -0.27 0.15 -0.11 -0.20 0.05 9 6 -0.07 0.00 -0.01 0.03 -0.05 0.00 0.08 0.00 0.05 10 1 -0.27 0.43 0.18 0.04 0.27 0.15 0.11 -0.20 -0.05 11 1 0.01 -0.01 -0.30 0.47 0.03 -0.05 -0.50 -0.03 -0.19 12 1 0.00 0.01 -0.30 0.47 -0.03 -0.05 0.50 -0.03 0.19 13 6 0.01 0.11 -0.03 -0.01 0.02 -0.01 0.06 -0.01 0.02 14 1 0.01 -0.06 0.07 -0.02 0.18 -0.13 -0.04 0.12 0.07 15 1 -0.01 0.18 -0.12 0.01 -0.25 0.19 -0.06 -0.19 0.00 16 6 0.01 -0.11 -0.03 -0.01 -0.02 -0.01 -0.06 -0.01 -0.02 17 1 0.01 0.05 0.07 -0.02 -0.18 -0.14 0.04 0.12 -0.07 18 1 -0.01 -0.18 -0.12 0.01 0.25 0.19 0.06 -0.20 0.00 19 8 0.02 0.05 0.00 0.02 -0.02 0.01 -0.04 0.02 -0.03 20 8 0.02 -0.05 0.00 0.02 0.02 0.01 0.04 0.02 0.03 21 6 0.04 0.00 0.05 -0.08 0.00 -0.05 0.00 -0.07 0.00 22 1 0.11 0.00 0.05 -0.04 0.00 -0.04 0.00 0.02 0.00 23 1 0.03 0.00 0.02 -0.08 0.00 -0.11 0.00 0.16 0.00 31 32 33 A A A Frequencies -- 1116.8744 1130.2476 1136.2597 Red. masses -- 1.5736 1.3587 1.1387 Frc consts -- 1.1565 1.0226 0.8662 IR Inten -- 0.9420 25.7848 0.1263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.04 0.00 0.02 0.00 -0.01 0.00 2 6 0.00 -0.01 0.09 -0.03 0.03 -0.05 -0.01 0.01 0.01 3 6 0.00 -0.01 -0.09 -0.03 -0.03 -0.05 0.01 0.01 -0.01 4 6 0.02 0.01 0.02 0.04 0.00 0.02 0.00 -0.01 0.00 5 1 -0.12 0.16 -0.03 -0.26 0.46 -0.15 0.04 -0.07 0.02 6 1 0.12 0.16 0.03 -0.26 -0.46 -0.15 -0.04 -0.07 -0.02 7 6 0.10 0.01 0.01 -0.06 0.03 0.01 0.01 0.00 0.01 8 1 0.10 0.19 -0.07 0.03 -0.19 0.11 0.04 0.14 -0.05 9 6 -0.10 0.01 -0.01 -0.05 -0.03 0.01 -0.01 0.00 -0.01 10 1 -0.10 0.19 0.07 0.04 0.18 0.11 -0.04 0.14 0.05 11 1 0.01 -0.01 -0.55 0.13 -0.02 0.05 0.24 0.01 -0.06 12 1 -0.01 -0.01 0.55 0.13 0.02 0.05 -0.24 0.01 0.06 13 6 -0.01 -0.02 0.07 0.02 -0.05 0.02 0.07 0.00 0.00 14 1 0.04 -0.21 0.10 0.01 -0.11 0.09 -0.05 0.41 -0.14 15 1 0.00 -0.05 0.07 -0.03 0.22 -0.22 -0.03 -0.44 0.15 16 6 0.01 -0.02 -0.07 0.02 0.05 0.02 -0.07 0.00 0.00 17 1 -0.04 -0.21 -0.10 0.01 0.11 0.09 0.04 0.41 0.14 18 1 0.00 -0.05 -0.08 -0.03 -0.22 -0.22 0.03 -0.44 -0.15 19 8 0.02 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 20 8 -0.02 0.01 -0.01 0.03 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 -0.13 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 -0.15 0.00 -0.02 0.00 -0.02 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1145.3823 1161.7116 1194.7945 Red. masses -- 2.7505 2.0662 1.7149 Frc consts -- 2.1260 1.6430 1.4424 IR Inten -- 117.2098 62.8310 4.3955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.02 0.02 -0.01 -0.01 0.00 -0.01 2 6 -0.02 -0.03 0.07 -0.04 0.01 0.10 0.00 0.03 0.07 3 6 -0.02 0.03 0.06 -0.04 -0.01 0.10 0.00 -0.03 0.07 4 6 -0.03 0.00 -0.02 0.02 -0.02 -0.01 -0.01 0.00 -0.01 5 1 -0.27 0.32 -0.08 -0.06 0.07 0.06 -0.16 0.21 -0.05 6 1 -0.27 -0.32 -0.08 -0.06 -0.07 0.06 -0.16 -0.21 -0.05 7 6 0.19 0.00 0.02 -0.01 0.11 -0.05 0.04 -0.02 -0.02 8 1 -0.19 -0.14 0.06 0.02 0.20 -0.09 -0.26 0.23 -0.12 9 6 0.19 0.00 0.02 -0.01 -0.11 -0.05 0.04 0.02 -0.02 10 1 -0.19 0.14 0.06 0.02 -0.21 -0.09 -0.26 -0.23 -0.12 11 1 0.02 0.01 -0.14 -0.25 -0.03 -0.31 0.04 -0.01 0.32 12 1 0.02 -0.01 -0.14 -0.25 0.03 -0.31 0.04 0.01 0.32 13 6 0.02 0.01 -0.03 0.01 0.01 -0.05 0.00 0.13 -0.05 14 1 -0.01 -0.29 0.27 0.00 -0.35 0.27 0.00 0.23 -0.14 15 1 0.03 -0.05 0.03 0.01 -0.16 0.07 -0.02 0.25 -0.16 16 6 0.02 -0.01 -0.03 0.01 -0.01 -0.05 0.00 -0.13 -0.05 17 1 -0.01 0.29 0.26 0.00 0.35 0.27 0.00 -0.23 -0.14 18 1 0.03 0.05 0.04 0.01 0.16 0.07 -0.02 -0.25 -0.16 19 8 -0.13 0.00 -0.06 0.07 -0.03 0.05 0.02 -0.04 0.03 20 8 -0.13 0.00 -0.06 0.07 0.03 0.05 0.02 0.04 0.03 21 6 0.10 0.00 0.06 -0.11 0.00 -0.07 -0.04 0.00 -0.03 22 1 -0.11 0.00 0.01 0.02 0.00 -0.03 -0.02 0.00 -0.02 23 1 0.05 0.00 0.02 -0.08 0.00 -0.08 -0.02 0.00 -0.02 37 38 39 A A A Frequencies -- 1210.7524 1213.0452 1218.3109 Red. masses -- 2.1865 1.4921 1.6199 Frc consts -- 1.8885 1.2936 1.4167 IR Inten -- 0.1144 1.9140 9.7725 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.04 0.00 0.01 0.02 -0.01 0.00 2 6 -0.04 -0.02 0.14 -0.07 -0.02 -0.03 -0.09 -0.01 0.04 3 6 0.04 -0.02 -0.14 0.07 -0.02 0.03 -0.09 0.01 0.04 4 6 -0.01 -0.02 0.02 -0.04 0.00 -0.01 0.02 0.01 0.00 5 1 -0.08 0.09 -0.01 0.05 -0.04 0.03 0.11 -0.18 0.12 6 1 0.08 0.09 0.01 -0.05 -0.04 -0.03 0.11 0.18 0.11 7 6 0.10 0.07 -0.10 0.00 0.07 -0.02 0.03 0.10 0.00 8 1 -0.26 -0.36 0.11 0.41 -0.35 0.17 0.50 -0.07 0.07 9 6 -0.10 0.07 0.10 0.00 0.07 0.02 0.03 -0.10 0.00 10 1 0.26 -0.36 -0.11 -0.42 -0.35 -0.17 0.50 0.06 0.07 11 1 0.13 -0.01 0.42 -0.08 -0.02 -0.23 0.01 0.01 0.24 12 1 -0.13 -0.01 -0.41 0.08 -0.02 0.23 0.01 -0.01 0.25 13 6 0.00 0.00 0.08 -0.01 0.00 -0.02 0.02 0.05 -0.02 14 1 0.03 0.12 -0.10 0.00 0.05 -0.07 -0.01 0.02 0.03 15 1 -0.01 0.01 0.02 0.03 -0.07 0.09 -0.03 0.22 -0.19 16 6 0.00 0.00 -0.08 0.01 0.00 0.02 0.02 -0.05 -0.02 17 1 -0.03 0.12 0.10 0.00 0.05 0.07 -0.01 -0.02 0.03 18 1 0.01 0.01 -0.02 -0.03 -0.07 -0.08 -0.03 -0.22 -0.19 19 8 0.00 -0.01 -0.01 0.03 -0.05 0.05 -0.03 0.03 -0.03 20 8 0.00 -0.01 0.01 -0.03 -0.05 -0.04 -0.03 -0.03 -0.03 21 6 0.00 -0.01 0.00 0.00 0.05 0.00 0.02 0.00 0.02 22 1 0.00 0.09 0.00 0.00 0.32 0.00 -0.06 0.00 0.00 23 1 0.00 -0.03 0.00 0.00 0.20 0.00 -0.02 0.00 -0.08 40 41 42 A A A Frequencies -- 1230.8496 1241.3308 1262.7343 Red. masses -- 1.4927 1.7907 1.6026 Frc consts -- 1.3324 1.6258 1.5056 IR Inten -- 0.6174 2.9910 0.0064 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.01 0.01 -0.01 0.02 0.01 0.02 2 6 -0.12 0.01 0.06 0.06 0.06 0.05 -0.08 -0.01 -0.09 3 6 0.12 0.01 -0.06 0.07 -0.06 0.05 0.08 -0.01 0.09 4 6 -0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.02 0.01 -0.02 5 1 0.13 -0.18 0.09 -0.16 0.24 -0.07 0.10 -0.12 0.05 6 1 -0.12 -0.17 -0.09 -0.16 -0.24 -0.07 -0.10 -0.12 -0.04 7 6 0.00 -0.05 0.00 -0.08 -0.08 0.01 0.06 0.03 -0.02 8 1 0.20 0.23 -0.10 0.51 0.08 -0.04 -0.45 -0.12 0.04 9 6 0.00 -0.05 0.00 -0.08 0.08 0.01 -0.06 0.03 0.02 10 1 -0.20 0.23 0.10 0.51 -0.08 -0.04 0.45 -0.12 -0.04 11 1 -0.47 0.00 0.22 0.06 -0.04 -0.04 -0.12 -0.01 -0.27 12 1 0.47 0.00 -0.22 0.07 0.04 -0.04 0.12 -0.01 0.26 13 6 -0.02 0.00 0.03 -0.02 0.08 -0.05 -0.02 -0.01 -0.05 14 1 0.03 0.04 -0.11 0.01 -0.07 0.03 -0.06 0.09 0.00 15 1 0.02 -0.05 0.09 0.03 -0.21 0.20 0.10 0.01 0.12 16 6 0.02 0.00 -0.03 -0.02 -0.08 -0.05 0.02 -0.01 0.05 17 1 -0.03 0.04 0.11 0.01 0.07 0.03 0.06 0.09 0.00 18 1 -0.02 -0.05 -0.09 0.03 0.21 0.20 -0.10 0.01 -0.12 19 8 -0.01 0.01 0.00 -0.02 0.03 -0.02 -0.03 0.01 -0.03 20 8 0.01 0.01 0.00 -0.02 -0.03 -0.02 0.03 0.01 0.03 21 6 0.00 0.01 0.00 0.04 0.00 0.03 0.00 0.02 0.00 22 1 0.00 -0.15 0.00 0.08 0.00 0.02 0.00 -0.32 0.00 23 1 0.00 -0.12 0.00 0.05 0.00 0.10 0.00 -0.34 0.00 43 44 45 A A A Frequencies -- 1265.7035 1283.8537 1287.6343 Red. masses -- 1.9358 1.1935 1.1447 Frc consts -- 1.8271 1.1591 1.1182 IR Inten -- 3.3623 10.4965 2.0882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 0.05 -0.04 0.02 0.00 0.00 0.00 2 6 0.14 -0.04 -0.03 -0.01 0.02 0.03 0.00 0.01 0.01 3 6 0.14 0.04 -0.02 0.01 0.02 -0.03 0.00 -0.01 0.01 4 6 -0.05 -0.01 -0.01 -0.05 -0.04 -0.02 0.00 0.00 0.00 5 1 -0.10 0.12 -0.10 -0.14 0.23 -0.07 0.00 0.01 0.00 6 1 -0.10 -0.13 -0.10 0.14 0.23 0.07 0.00 -0.01 0.00 7 6 -0.01 0.13 0.01 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 8 1 -0.02 -0.21 0.13 0.08 0.04 -0.02 0.00 0.04 -0.03 9 6 -0.01 -0.13 0.01 0.01 -0.01 0.00 -0.03 0.02 -0.01 10 1 -0.02 0.21 0.13 -0.08 0.04 0.02 0.00 -0.04 -0.03 11 1 -0.47 0.01 0.27 0.02 0.02 0.11 0.04 0.00 -0.07 12 1 -0.47 -0.01 0.27 -0.02 0.02 -0.11 0.04 0.00 -0.07 13 6 -0.02 0.02 0.00 0.00 -0.01 -0.05 0.00 -0.02 -0.02 14 1 0.00 0.09 -0.08 -0.24 0.09 0.35 -0.09 0.09 0.08 15 1 0.05 -0.09 0.16 0.29 0.06 0.34 0.10 0.09 0.07 16 6 -0.02 -0.02 0.00 0.00 -0.01 0.05 0.00 0.02 -0.02 17 1 0.00 -0.09 -0.08 0.25 0.09 -0.35 -0.09 -0.09 0.08 18 1 0.05 0.09 0.15 -0.29 0.06 -0.34 0.10 -0.09 0.07 19 8 0.00 0.02 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 20 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.01 0.01 21 6 0.00 0.00 0.01 0.00 0.00 0.00 0.07 0.00 0.05 22 1 -0.12 0.00 -0.01 0.00 -0.03 0.00 -0.67 0.00 -0.07 23 1 -0.05 0.00 -0.15 0.00 -0.03 0.00 -0.14 0.00 -0.64 46 47 48 A A A Frequencies -- 1290.3152 1295.3981 1298.3752 Red. masses -- 1.4969 1.1771 1.5967 Frc consts -- 1.4684 1.1638 1.5859 IR Inten -- 4.3047 14.6396 11.3211 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.05 0.01 0.00 0.01 -0.02 0.01 -0.01 2 6 -0.04 0.02 -0.03 -0.01 0.01 -0.03 0.04 -0.01 0.03 3 6 0.04 0.02 0.03 -0.01 -0.01 -0.03 -0.04 -0.01 -0.03 4 6 -0.09 -0.06 -0.05 0.01 0.00 0.01 0.02 0.01 0.01 5 1 -0.19 0.34 -0.10 0.02 -0.02 0.00 0.00 -0.02 0.01 6 1 0.19 0.34 0.10 0.02 0.02 0.00 -0.01 -0.02 -0.01 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 -0.03 8 1 -0.02 0.01 0.00 -0.06 0.00 0.00 0.25 -0.12 0.06 9 6 0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.04 0.03 10 1 0.02 0.01 0.00 -0.06 0.00 0.00 -0.25 -0.12 -0.06 11 1 0.01 0.01 0.08 0.03 -0.01 0.11 0.10 -0.01 0.01 12 1 -0.01 0.01 -0.08 0.03 0.01 0.11 -0.10 -0.01 -0.01 13 6 -0.01 0.06 -0.02 0.01 0.06 0.04 0.01 -0.02 0.03 14 1 0.21 -0.28 -0.13 0.27 -0.34 -0.18 -0.01 0.05 -0.01 15 1 -0.20 -0.33 -0.04 -0.29 -0.31 -0.17 -0.01 0.08 -0.06 16 6 0.01 0.06 0.02 0.01 -0.06 0.04 -0.01 -0.02 -0.03 17 1 -0.21 -0.29 0.13 0.27 0.33 -0.18 0.01 0.05 0.01 18 1 0.20 -0.33 0.05 -0.28 0.31 -0.16 0.01 0.08 0.06 19 8 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.04 -0.03 -0.01 20 8 0.02 0.00 0.01 0.01 0.00 0.00 0.04 -0.03 0.01 21 6 0.00 0.02 0.00 0.02 0.00 0.02 0.00 0.14 0.00 22 1 0.00 -0.14 0.00 -0.23 0.00 -0.02 0.00 -0.58 0.00 23 1 0.00 -0.14 0.00 -0.05 0.00 -0.22 0.00 -0.63 0.00 49 50 51 A A A Frequencies -- 1300.1753 1327.6064 1740.6471 Red. masses -- 1.4958 1.6342 8.4042 Frc consts -- 1.4898 1.6971 15.0027 IR Inten -- 25.1726 14.6273 0.0874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.07 0.05 -0.04 -0.04 0.58 -0.02 2 6 0.05 -0.03 0.10 0.03 -0.06 0.03 0.00 -0.04 0.00 3 6 0.05 0.03 0.10 -0.03 -0.06 -0.03 0.00 0.04 0.00 4 6 -0.03 0.00 -0.02 0.07 0.05 0.04 -0.04 -0.58 -0.02 5 1 -0.08 0.06 -0.01 0.13 -0.23 0.07 0.26 0.15 0.13 6 1 -0.08 -0.06 -0.01 -0.13 -0.23 -0.07 0.26 -0.15 0.13 7 6 0.00 0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 0.00 8 1 0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 -0.01 0.00 9 6 0.00 0.00 -0.01 -0.01 0.02 0.02 0.00 -0.01 0.00 10 1 0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 0.01 0.00 11 1 -0.07 0.02 -0.32 0.02 -0.03 0.13 0.21 -0.01 0.11 12 1 -0.07 -0.02 -0.32 -0.02 -0.03 -0.13 0.21 0.01 0.11 13 6 0.00 -0.07 0.02 0.00 0.09 -0.08 0.00 -0.01 0.00 14 1 0.15 0.12 -0.40 0.02 -0.36 0.25 0.00 0.01 -0.01 15 1 -0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 0.01 -0.01 16 6 0.00 0.07 0.02 0.00 0.09 0.08 0.00 0.01 0.00 17 1 0.14 -0.12 -0.39 -0.02 -0.36 -0.25 0.00 -0.01 -0.01 18 1 -0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 -0.01 -0.01 19 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2656.2270 2665.6919 2687.6581 Red. masses -- 1.0905 1.0812 1.0920 Frc consts -- 4.5332 4.5268 4.6477 IR Inten -- 20.0899 0.1376 85.0479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 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 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 14 1 -0.02 -0.01 -0.01 -0.42 -0.19 -0.24 0.42 0.20 0.24 15 1 0.00 0.00 0.00 -0.35 0.18 0.27 0.34 -0.18 -0.27 16 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 17 1 -0.02 0.01 -0.01 0.42 -0.19 0.24 0.42 -0.20 0.24 18 1 0.00 0.00 0.00 0.35 0.18 -0.27 0.34 0.18 -0.27 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 0.10 0.00 -0.84 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.51 0.00 -0.11 0.00 0.00 0.00 0.06 0.00 -0.02 55 56 57 A A A Frequencies -- 2693.2588 2699.6556 2702.1115 Red. masses -- 1.0671 1.0570 1.0525 Frc consts -- 4.5606 4.5389 4.5278 IR Inten -- 17.4361 55.8654 35.1779 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 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 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 0.00 0.00 7 6 0.00 -0.03 -0.05 0.00 -0.01 -0.04 0.00 -0.01 -0.03 8 1 -0.01 0.29 0.65 -0.01 0.22 0.50 -0.01 0.17 0.37 9 6 0.00 -0.02 0.04 0.00 0.01 -0.04 0.00 0.01 -0.03 10 1 0.01 0.28 -0.64 -0.01 -0.23 0.52 -0.01 -0.17 0.38 11 1 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 0.08 0.00 12 1 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 18 1 0.01 0.00 0.00 -0.01 0.00 0.01 0.03 0.01 -0.02 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 -0.03 0.00 -0.01 0.04 0.00 0.02 22 1 0.00 0.00 0.00 -0.06 0.00 0.33 0.07 0.00 -0.41 23 1 0.00 0.00 0.00 0.48 0.00 -0.13 -0.65 0.00 0.18 58 59 60 A A A Frequencies -- 2717.0871 2718.5353 2745.7161 Red. masses -- 1.0676 1.0683 1.0519 Frc consts -- 4.6436 4.6516 4.6721 IR Inten -- 95.0085 3.0792 28.1163 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.01 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.02 -0.01 0.04 0.04 0.02 0.00 0.00 0.00 6 1 0.02 -0.02 0.01 0.05 -0.04 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.02 0.05 0.00 -0.04 -0.09 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.02 -0.04 0.00 0.04 -0.09 0.00 0.00 0.00 11 1 -0.02 0.68 -0.01 -0.02 0.71 -0.01 0.00 0.05 0.00 12 1 0.02 0.72 0.01 -0.02 -0.67 -0.01 0.00 0.05 0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.03 14 1 -0.03 -0.01 -0.01 -0.04 -0.02 -0.02 0.40 0.16 0.20 15 1 0.03 -0.01 -0.02 0.04 -0.02 -0.03 -0.39 0.17 0.27 16 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.03 17 1 0.03 -0.01 0.01 -0.04 0.02 -0.02 -0.41 0.17 -0.20 18 1 -0.03 -0.01 0.02 0.04 0.02 -0.03 0.41 0.18 -0.28 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 0.03 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.1033 2764.9136 2777.5655 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6433 4.8269 4.9296 IR Inten -- 41.8974 96.0615 89.2390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.04 -0.04 -0.02 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.04 -0.04 0.02 -0.04 0.04 -0.02 5 1 -0.03 -0.02 -0.01 0.51 0.42 0.25 0.50 0.42 0.25 6 1 -0.03 0.02 -0.01 -0.51 0.42 -0.25 0.50 -0.42 0.25 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 0.01 0.00 0.00 0.00 0.00 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 11 1 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 12 1 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.07 0.00 13 6 0.00 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.40 -0.16 -0.20 0.00 0.00 0.00 -0.02 -0.01 -0.01 15 1 0.41 -0.18 -0.28 0.00 0.00 0.00 0.02 -0.01 -0.01 16 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.39 0.16 -0.19 0.00 0.00 0.00 -0.02 0.01 -0.01 18 1 0.40 0.17 -0.27 0.00 0.00 0.00 0.02 0.01 -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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 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 -- 904.691021523.009641667.58200 X 0.99996 0.00001 0.00872 Y -0.00001 1.00000 0.00004 Z -0.00872 -0.00004 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05687 0.05194 Rotational constants (GHZ): 1.99487 1.18498 1.08225 Zero-point vibrational energy 484668.0 (Joules/Mol) 115.83844 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.54 224.73 325.85 332.04 478.74 (Kelvin) 502.76 534.89 657.83 768.95 820.82 895.29 994.20 1077.45 1141.93 1189.72 1287.83 1305.41 1329.84 1374.72 1388.75 1394.46 1427.06 1430.96 1490.11 1509.14 1519.71 1546.82 1561.47 1568.25 1572.91 1606.93 1626.17 1634.82 1647.95 1671.44 1719.04 1742.00 1745.30 1752.88 1770.92 1786.00 1816.79 1821.06 1847.18 1852.62 1856.47 1863.79 1868.07 1870.66 1910.13 2504.40 3821.71 3835.33 3866.94 3874.99 3884.20 3887.73 3909.28 3911.36 3950.47 3951.03 3978.09 3996.29 Zero-point correction= 0.184600 (Hartree/Particle) Thermal correction to Energy= 0.192918 Thermal correction to Enthalpy= 0.193862 Thermal correction to Gibbs Free Energy= 0.151649 Sum of electronic and zero-point Energies= 0.070929 Sum of electronic and thermal Energies= 0.079246 Sum of electronic and thermal Enthalpies= 0.080191 Sum of electronic and thermal Free Energies= 0.037977 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.058 35.040 88.845 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.280 29.078 18.657 Vibration 1 0.605 1.946 3.379 Vibration 2 0.620 1.896 2.595 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.873 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.072 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.176409D-69 -69.753479 -160.613321 Total V=0 0.143412D+16 15.156586 34.899328 Vib (Bot) 0.441012D-83 -83.355550 -191.933246 Vib (Bot) 1 0.197309D+01 0.295148 0.679602 Vib (Bot) 2 0.129581D+01 0.112540 0.259132 Vib (Bot) 3 0.870996D+00 -0.059984 -0.138118 Vib (Bot) 4 0.853167D+00 -0.068966 -0.158800 Vib (Bot) 5 0.560581D+00 -0.251361 -0.578781 Vib (Bot) 6 0.528181D+00 -0.277217 -0.638316 Vib (Bot) 7 0.489120D+00 -0.310584 -0.715147 Vib (Bot) 8 0.372867D+00 -0.428446 -0.986534 Vib (Bot) 9 0.297998D+00 -0.525787 -1.210670 Vib (Bot) 10 0.269640D+00 -0.569215 -1.310667 Vib (V=0) 0.358521D+02 1.554515 3.579403 Vib (V=0) 1 0.253546D+01 0.404057 0.930375 Vib (V=0) 2 0.188892D+01 0.276215 0.636008 Vib (V=0) 3 0.150431D+01 0.177337 0.408333 Vib (V=0) 4 0.148889D+01 0.172861 0.398028 Vib (V=0) 5 0.125117D+01 0.097315 0.224076 Vib (V=0) 6 0.122731D+01 0.088953 0.204822 Vib (V=0) 7 0.119946D+01 0.078984 0.181868 Vib (V=0) 8 0.112372D+01 0.050659 0.116647 Vib (V=0) 9 0.108207D+01 0.034254 0.078874 Vib (V=0) 10 0.106807D+01 0.028601 0.065855 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542615D+06 5.734491 13.204155 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027406 0.000005243 -0.000003370 2 6 -0.000054103 -0.000079479 0.000055768 3 6 -0.000084416 0.000002749 0.000047973 4 6 0.000023402 0.000005322 -0.000012654 5 1 -0.000014500 0.000005374 0.000000544 6 1 -0.000010074 -0.000009004 0.000001358 7 6 -0.000042321 0.000083461 -0.000094769 8 1 0.000005649 -0.000016968 0.000011421 9 6 0.000080179 -0.000032393 -0.000044805 10 1 -0.000032178 0.000029803 0.000003293 11 1 0.000003728 -0.000002286 -0.000005637 12 1 0.000000498 0.000017994 -0.000002868 13 6 0.000015496 -0.000007341 0.000019570 14 1 0.000002945 -0.000004186 0.000006374 15 1 -0.000001930 -0.000005419 0.000006991 16 6 0.000014635 0.000018616 0.000038575 17 1 0.000003532 0.000001316 -0.000007823 18 1 -0.000003971 0.000010736 -0.000002120 19 8 0.000004906 -0.000032292 -0.000018637 20 8 0.000063143 0.000028864 0.000023978 21 6 -0.000036151 -0.000038997 -0.000076130 22 1 0.000025444 0.000011290 0.000066389 23 1 0.000008682 0.000007599 -0.000013421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094769 RMS 0.000033567 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089323 RMS 0.000015520 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 --- 0.00304 0.00345 0.00346 0.01023 0.01400 Eigenvalues --- 0.01801 0.02106 0.02271 0.02288 0.03035 Eigenvalues --- 0.03080 0.03178 0.03336 0.03682 0.03890 Eigenvalues --- 0.04050 0.04118 0.04839 0.05032 0.05661 Eigenvalues --- 0.05791 0.06187 0.06267 0.06546 0.06944 Eigenvalues --- 0.07118 0.07350 0.07769 0.07935 0.08603 Eigenvalues --- 0.09080 0.09306 0.09597 0.09654 0.10126 Eigenvalues --- 0.14224 0.16040 0.18333 0.22476 0.23196 Eigenvalues --- 0.23604 0.24379 0.25004 0.25125 0.25242 Eigenvalues --- 0.25360 0.25400 0.25570 0.25905 0.26705 Eigenvalues --- 0.27437 0.28132 0.29564 0.29840 0.30200 Eigenvalues --- 0.30688 0.31717 0.33276 0.33303 0.34926 Eigenvalues --- 0.41821 0.46296 0.64357 Angle between quadratic step and forces= 71.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043341 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86828 -0.00001 0.00000 -0.00015 -0.00015 2.86813 R2 2.53608 -0.00001 0.00000 0.00001 0.00001 2.53609 R3 2.03741 0.00000 0.00000 0.00003 0.00003 2.03745 R4 2.93580 0.00009 0.00000 0.00039 0.00039 2.93619 R5 2.09229 -0.00002 0.00000 -0.00010 -0.00010 2.09218 R6 2.93030 0.00003 0.00000 0.00012 0.00012 2.93041 R7 2.86824 -0.00001 0.00000 -0.00011 -0.00011 2.86813 R8 2.93583 0.00008 0.00000 0.00036 0.00036 2.93619 R9 2.09222 0.00000 0.00000 -0.00004 -0.00004 2.09218 R10 2.93036 0.00004 0.00000 0.00005 0.00005 2.93041 R11 2.03741 0.00001 0.00000 0.00004 0.00004 2.03745 R12 2.09160 0.00000 0.00000 -0.00006 -0.00006 2.09154 R13 2.94351 -0.00002 0.00000 -0.00024 -0.00024 2.94328 R14 2.72818 0.00006 0.00000 0.00023 0.00023 2.72841 R15 2.09143 0.00002 0.00000 0.00011 0.00011 2.09154 R16 2.72854 0.00000 0.00000 -0.00013 -0.00013 2.72841 R17 2.08777 0.00000 0.00000 -0.00002 -0.00002 2.08775 R18 2.08547 0.00001 0.00000 0.00003 0.00003 2.08550 R19 2.91808 -0.00001 0.00000 -0.00004 -0.00004 2.91803 R20 2.08772 0.00000 0.00000 0.00002 0.00002 2.08775 R21 2.08555 -0.00001 0.00000 -0.00004 -0.00004 2.08550 R22 2.71857 0.00000 0.00000 -0.00004 -0.00004 2.71853 R23 2.71867 -0.00004 0.00000 -0.00014 -0.00014 2.71853 R24 2.07668 0.00007 0.00000 0.00030 0.00030 2.07698 R25 2.07753 0.00002 0.00000 0.00006 0.00006 2.07759 A1 1.99978 0.00001 0.00000 0.00004 0.00004 1.99982 A2 2.07988 0.00001 0.00000 0.00016 0.00016 2.08004 A3 2.20342 -0.00002 0.00000 -0.00020 -0.00020 2.20322 A4 1.84542 -0.00001 0.00000 0.00000 0.00000 1.84541 A5 1.97457 0.00001 0.00000 0.00016 0.00016 1.97472 A6 1.87378 0.00000 0.00000 0.00011 0.00011 1.87389 A7 1.92799 0.00000 0.00000 -0.00008 -0.00008 1.92791 A8 1.90763 0.00001 0.00000 -0.00021 -0.00021 1.90742 A9 1.93126 0.00000 0.00000 0.00002 0.00002 1.93128 A10 1.84559 -0.00001 0.00000 -0.00017 -0.00017 1.84541 A11 1.97461 0.00001 0.00000 0.00012 0.00012 1.97472 A12 1.87384 0.00000 0.00000 0.00004 0.00004 1.87389 A13 1.92804 -0.00001 0.00000 -0.00013 -0.00013 1.92791 A14 1.90730 0.00001 0.00000 0.00012 0.00012 1.90742 A15 1.93125 0.00000 0.00000 0.00003 0.00003 1.93128 A16 1.99979 0.00000 0.00000 0.00002 0.00002 1.99982 A17 2.20337 -0.00001 0.00000 -0.00015 -0.00015 2.20322 A18 2.07991 0.00001 0.00000 0.00013 0.00013 2.08004 A19 1.95115 -0.00002 0.00000 -0.00016 -0.00016 1.95099 A20 1.91446 0.00000 0.00000 0.00006 0.00006 1.91452 A21 1.95126 0.00001 0.00000 -0.00040 -0.00040 1.95086 A22 1.99139 0.00002 0.00000 0.00035 0.00035 1.99173 A23 1.81446 0.00000 0.00000 0.00006 0.00006 1.81452 A24 1.83630 0.00000 0.00000 0.00009 0.00009 1.83639 A25 1.91456 -0.00001 0.00000 -0.00004 -0.00004 1.91452 A26 1.95157 -0.00002 0.00000 -0.00058 -0.00058 1.95099 A27 1.95051 0.00003 0.00000 0.00034 0.00034 1.95086 A28 1.99135 0.00002 0.00000 0.00038 0.00038 1.99173 A29 1.83640 -0.00001 0.00000 -0.00001 -0.00001 1.83639 A30 1.81456 0.00000 0.00000 -0.00004 -0.00004 1.81452 A31 1.90686 0.00000 0.00000 0.00008 0.00008 1.90694 A32 1.91163 0.00000 0.00000 -0.00003 -0.00003 1.91160 A33 1.91978 0.00000 0.00000 0.00003 0.00003 1.91981 A34 1.85899 0.00000 0.00000 0.00003 0.00003 1.85901 A35 1.93621 0.00000 0.00000 -0.00004 -0.00004 1.93618 A36 1.92932 -0.00001 0.00000 -0.00007 -0.00007 1.92925 A37 1.91982 0.00000 0.00000 -0.00001 -0.00001 1.91981 A38 1.90708 0.00000 0.00000 -0.00014 -0.00014 1.90694 A39 1.91155 0.00000 0.00000 0.00005 0.00005 1.91160 A40 1.93619 0.00000 0.00000 -0.00001 -0.00001 1.93618 A41 1.92930 -0.00001 0.00000 -0.00005 -0.00005 1.92925 A42 1.85886 0.00000 0.00000 0.00016 0.00016 1.85901 A43 1.91056 0.00002 0.00000 0.00010 0.00010 1.91066 A44 1.91060 0.00000 0.00000 0.00005 0.00005 1.91066 A45 1.87049 -0.00001 0.00000 0.00009 0.00009 1.87058 A46 1.91201 -0.00001 0.00000 -0.00005 -0.00005 1.91196 A47 1.87359 0.00000 0.00000 -0.00007 -0.00007 1.87353 A48 1.91206 0.00000 0.00000 -0.00010 -0.00010 1.91196 A49 1.87335 0.00001 0.00000 0.00018 0.00018 1.87353 A50 2.01661 0.00000 0.00000 -0.00003 -0.00003 2.01658 D1 -1.03118 -0.00001 0.00000 0.00009 0.00009 -1.03109 D2 3.13974 0.00000 0.00000 0.00010 0.00010 3.13984 D3 1.00395 0.00000 0.00000 -0.00010 -0.00010 1.00385 D4 2.12561 -0.00001 0.00000 0.00006 0.00006 2.12567 D5 0.01334 0.00000 0.00000 0.00007 0.00007 0.01341 D6 -2.12245 0.00000 0.00000 -0.00013 -0.00013 -2.12258 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 -3.12515 0.00000 0.00000 -0.00003 -0.00003 -3.12518 D9 3.12517 0.00000 0.00000 0.00001 0.00001 3.12518 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.25013 0.00000 0.00000 -0.00069 -0.00069 -1.25082 D12 0.97688 0.00000 0.00000 -0.00031 -0.00031 0.97657 D13 3.00694 0.00000 0.00000 -0.00040 -0.00040 3.00653 D14 0.89209 -0.00001 0.00000 -0.00055 -0.00055 0.89154 D15 3.11910 0.00000 0.00000 -0.00017 -0.00017 3.11893 D16 -1.13403 0.00000 0.00000 -0.00026 -0.00026 -1.13429 D17 3.02098 0.00000 0.00000 -0.00072 -0.00072 3.02026 D18 -1.03519 0.00001 0.00000 -0.00034 -0.00034 -1.03553 D19 0.99486 0.00001 0.00000 -0.00043 -0.00043 0.99443 D20 -0.95522 0.00001 0.00000 0.00022 0.00022 -0.95500 D21 -3.08463 0.00001 0.00000 0.00033 0.00033 -3.08430 D22 1.16853 0.00000 0.00000 0.00019 0.00019 1.16872 D23 1.03859 0.00000 0.00000 0.00017 0.00017 1.03876 D24 -1.09082 0.00000 0.00000 0.00028 0.00028 -1.09055 D25 -3.12085 -0.00001 0.00000 0.00014 0.00014 -3.12071 D26 -3.11767 0.00000 0.00000 -0.00006 -0.00006 -3.11773 D27 1.03610 0.00000 0.00000 0.00005 0.00005 1.03615 D28 -0.99392 0.00000 0.00000 -0.00009 -0.00009 -0.99401 D29 1.03094 0.00001 0.00000 0.00015 0.00015 1.03109 D30 -2.12582 0.00001 0.00000 0.00015 0.00015 -2.12567 D31 -3.13978 0.00000 0.00000 -0.00006 -0.00006 -3.13984 D32 -0.01335 0.00000 0.00000 -0.00006 -0.00006 -0.01341 D33 -1.00393 0.00000 0.00000 0.00008 0.00008 -1.00385 D34 2.12250 0.00000 0.00000 0.00008 0.00008 2.12258 D35 -0.97624 0.00000 0.00000 -0.00033 -0.00033 -0.97657 D36 1.25112 0.00001 0.00000 -0.00030 -0.00030 1.25082 D37 -3.00603 0.00000 0.00000 -0.00050 -0.00050 -3.00653 D38 -3.11864 0.00000 0.00000 -0.00029 -0.00029 -3.11893 D39 -0.89128 0.00001 0.00000 -0.00026 -0.00026 -0.89154 D40 1.13475 0.00000 0.00000 -0.00046 -0.00046 1.13429 D41 1.03585 0.00000 0.00000 -0.00032 -0.00032 1.03553 D42 -3.01998 0.00000 0.00000 -0.00029 -0.00029 -3.02026 D43 -0.99395 0.00000 0.00000 -0.00049 -0.00049 -0.99443 D44 3.08425 0.00000 0.00000 0.00005 0.00005 3.08430 D45 -1.16884 0.00000 0.00000 0.00012 0.00012 -1.16872 D46 0.95497 0.00000 0.00000 0.00003 0.00003 0.95500 D47 1.09037 0.00000 0.00000 0.00017 0.00017 1.09055 D48 3.12047 0.00000 0.00000 0.00024 0.00024 3.12071 D49 -1.03891 0.00000 0.00000 0.00015 0.00015 -1.03876 D50 -1.03639 0.00000 0.00000 0.00024 0.00024 -1.03615 D51 0.99371 0.00000 0.00000 0.00031 0.00031 0.99401 D52 3.11751 0.00000 0.00000 0.00022 0.00022 3.11773 D53 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D54 -2.20540 0.00002 0.00000 0.00094 0.00094 -2.20446 D55 2.10020 0.00002 0.00000 0.00080 0.00080 2.10100 D56 2.20394 -0.00002 0.00000 0.00052 0.00052 2.20446 D57 -0.00104 0.00000 0.00000 0.00104 0.00104 0.00000 D58 -1.97863 0.00001 0.00000 0.00090 0.00090 -1.97773 D59 -2.10182 -0.00001 0.00000 0.00081 0.00081 -2.10100 D60 1.97639 0.00001 0.00000 0.00133 0.00133 1.97772 D61 -0.00120 0.00001 0.00000 0.00119 0.00119 0.00000 D62 -1.87915 -0.00001 0.00000 -0.00142 -0.00142 -1.88057 D63 2.29637 0.00000 0.00000 -0.00105 -0.00105 2.29533 D64 0.19780 -0.00001 0.00000 -0.00150 -0.00150 0.19630 D65 1.88092 0.00000 0.00000 -0.00034 -0.00034 1.88057 D66 -0.19583 0.00000 0.00000 -0.00047 -0.00047 -0.19630 D67 -2.29444 -0.00002 0.00000 -0.00089 -0.00089 -2.29533 D68 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D69 2.11220 0.00000 0.00000 -0.00036 -0.00036 2.11185 D70 -2.11297 0.00000 0.00000 -0.00020 -0.00020 -2.11317 D71 -2.11157 0.00000 0.00000 -0.00027 -0.00027 -2.11184 D72 0.00046 -0.00001 0.00000 -0.00046 -0.00046 0.00000 D73 2.05847 0.00000 0.00000 -0.00030 -0.00030 2.05817 D74 2.11340 0.00000 0.00000 -0.00024 -0.00024 2.11317 D75 -2.05775 0.00000 0.00000 -0.00042 -0.00042 -2.05817 D76 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D77 0.32306 0.00000 0.00000 -0.00042 -0.00042 0.32263 D78 -1.75005 0.00000 0.00000 -0.00033 -0.00033 -1.75037 D79 2.33089 0.00000 0.00000 -0.00021 -0.00021 2.33068 D80 -0.32391 0.00002 0.00000 0.00127 0.00127 -0.32263 D81 1.74916 0.00000 0.00000 0.00121 0.00121 1.75037 D82 -2.33190 0.00001 0.00000 0.00122 0.00122 -2.33068 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002428 0.001800 NO RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-1.563250D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C9H12O2|CYY113|31-Oct-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.0314300923,0.8358094893,-0.0583729952|C,0. 4709647275,0.6463689435,-0.1619307105|C,-0.3156795734,3.1283785065,-0. 235026339|C,-1.4367188508,2.1146315529,-0.0960145143|H,-1.6640464526,- 0.0304686028,0.050131693|H,-2.4543758678,2.4631917286,-0.0232724579|C, 0.8840233241,1.2867728712,-1.515743646|H,0.545703454,0.680119001,-2.37 74732057|C,0.4139156265,2.7711388468,-1.5592872594|H,-0.1962637595,3.0 260055576,-2.4467498863|H,-0.6762871815,4.1748203954,-0.2617825314|H,0 .7788469273,-0.4165656564,-0.1265556043|C,0.652647852,2.9138947758,0.9 57010559|H,1.5140094043,3.5980754145,0.8543510611|H,0.1453532301,3.187 293821,1.898181572|C,1.1188692889,1.4424167856,1.000406827|H,2.2186345 236,1.3742486451,0.9204059501|H,0.8451485074,0.9777263128,1.9632793048 |O,1.6201448822,3.5458203011,-1.7315659842|O,2.3186593153,1.3391326004 ,-1.6684732154|C,2.7661429104,2.699535898,-1.53137682|H,3.1658574889,2 .8550356476,-0.5195985642|H,3.4679388455,2.8980079342,-2.3540107132||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.1136715|RMSD=6.770e-010|RMSF=3 .357e-005|ZeroPoint=0.1846003|Thermal=0.192918|Dipole=-0.4294451,-0.12 24105,0.4751184|DipoleDeriv=-0.0622797,-0.1043498,-0.0097015,-0.147970 8,-0.2914557,0.021995,0.0432665,-0.0462408,-0.2295089,-0.1253008,-0.01 90243,0.0192308,0.010482,-0.2312672,0.0138371,0.0231483,0.0175553,-0.0 19495,-0.1652198,0.0672198,0.0174391,0.0379525,-0.1914306,0.0096297,0. 0243693,0.0093108,-0.0190696,-0.2572186,0.1275915,-0.0025431,0.1727812 ,-0.0947576,-0.0278288,-0.0009491,0.0576452,-0.231233,0.1188325,0.1154 196,-0.0043912,0.0796049,0.2263268,-0.0131299,-0.0054059,-0.0147376,0. 1613517,0.2466362,-0.1019049,-0.004262,-0.0662254,0.0998599,0.010368,- 0.0079271,0.0105025,0.1600284,0.6556104,0.0647338,-0.2336073,0.0380426 ,0.0074035,-0.1456492,-0.1529866,-0.1540075,0.1274059,0.0328185,0.0015 629,0.0430595,0.0052844,0.1171248,0.0866782,0.0498929,0.08791,0.130346 2,0.4980089,0.2588493,-0.2819436,0.2898768,0.1748081,-0.0129235,-0.222 1653,0.0396453,0.1172203,0.0607999,-0.0337217,0.0857682,-0.0370231,0.0 811966,-0.0440658,0.0922177,-0.0411126,0.1380497,0.0875138,-0.0183805, 0.0012116,-0.0651908,0.2129265,0.0037516,0.0041006,-0.0025941,0.072154 1,0.0896557,-0.0681172,0.0070984,-0.0213347,0.2103199,-0.0101554,0.003 2799,-0.004062,0.0726101,-0.2284542,-0.1150941,0.0655828,-0.08373,-0.2 425747,-0.0762427,0.0617951,-0.0637918,-0.2926959,0.1270113,0.0331271, -0.0041228,0.0462278,0.1395304,0.0220861,-0.0236754,-0.001143,0.130417 1,0.1189856,0.0126858,-0.0373978,0.0052452,0.1105666,0.0322473,-0.0207 589,0.0362312,0.1528272,-0.3270302,0.0547596,0.0062181,0.0234777,-0.13 46919,0.0920293,0.0119455,0.08025,-0.3020474,0.168537,-0.011941,0.0106 364,-0.0264494,0.0962889,-0.0190654,-0.0178712,-0.0111003,0.1319015,0. 1247984,-0.0027312,-0.0123835,0.0056425,0.1002799,-0.0449944,0.003099, -0.0388023,0.1573198,-0.995128,-0.0065882,0.1388499,-0.0345828,-0.5505 555,0.0568325,0.012313,-0.0249238,-0.3963905,-0.8695641,-0.2086525,0.1 500562,-0.1887337,-0.6745785,0.0450217,-0.0020656,0.0389985,-0.3978533 ,0.5367694,-0.087908,0.0899508,-0.0851644,0.7956061,0.0077405,0.191711 6,0.0397765,0.1012948,0.0467377,0.0243323,0.0177126,0.0252728,-0.02023 62,0.0092323,0.0498531,0.0194281,0.098354,0.1174446,0.018138,-0.062479 7,0.0165228,0.0592535,-0.017398,-0.1171489,-0.0347235,0.1370149|Polar= 72.2277581,-1.3036824,75.411423,-4.8893795,-2.2221937,52.7536667|Hyper Polar=-41.3307821,-4.3470098,-13.2132105,-12.3370061,12.2424913,3.2028 855,3.1221755,-13.1987192,-4.1399799,5.5217834|PG=C01 [X(C9H12O2)]|NIm ag=0||0.50813995,-0.07070176,0.83228415,-0.02564065,-0.03270288,0.1610 7564,-0.20311566,0.00620977,0.01272482,0.46901887,0.02856772,-0.059925 01,-0.00154008,-0.03725308,0.49479119,0.01085351,-0.00002363,-0.058008 78,0.00453980,-0.00004982,0.42169490,0.00885613,-0.02161516,0.00094660 ,-0.00325191,0.00338281,-0.00058593,0.44243337,-0.01991008,-0.05382996 ,0.00513931,0.00275511,-0.01201714,-0.00007112,0.00062340,0.52134895,0 .00148884,0.00394348,0.00601418,-0.00067196,0.00025946,-0.00302771,0.0 0395137,-0.00268906,0.42170334,-0.11169616,0.16151254,-0.00429113,-0.0 3157111,0.03581451,0.00093697,-0.13959753,-0.08407025,0.01199895,0.550 23704,0.13508554,-0.53254773,0.01506538,0.03750678,-0.01371238,-0.0006 7311,-0.06167141,-0.12290758,0.00871277,-0.13048377,0.79069253,-0.0029 6669,0.01334419,-0.05830482,0.00108991,-0.00199088,0.00632641,0.011451 28,0.01064569,-0.05857500,-0.02625768,-0.02397641,0.16058613,-0.099592 17,-0.09072047,0.01072656,-0.02860493,-0.01790259,0.00452258,-0.000173 05,0.00101984,0.00075089,0.00667957,0.00163354,-0.00043673,0.12441120, -0.08967827,-0.15698421,0.01529935,-0.00482596,0.00196330,0.00031348,0 .00082719,-0.00238302,0.00071255,-0.01339816,-0.04009073,0.00358580,0. 10523435,0.19736839,0.01053052,0.01508736,-0.04306474,0.00306444,0.001 87822,0.00767923,0.00043219,0.00044168,0.00791025,0.00084669,0.0024983 1,0.00545306,-0.01523174,-0.01988313,0.02505641,-0.01441619,0.01655800 ,0.00048581,-0.00006130,0.00068083,0.00085358,-0.02929009,-0.00384085, 0.00346307,-0.20407203,0.05876311,0.01172470,0.00073624,0.00057104,-0. 00026877,0.24840468,0.03161575,-0.01919572,-0.00132609,0.00085176,-0.0 0250289,0.00042253,-0.01694812,0.00266658,0.00233207,0.05770913,-0.053 58890,-0.00477764,0.00023434,-0.00043397,-0.00009255,-0.07092458,0.074 65372,0.00010403,0.00004691,0.00565236,0.00042726,0.00045703,0.0079183 1,0.00387315,0.00043534,0.00766165,0.01149799,-0.00469967,-0.04198088, -0.00024215,-0.00014536,-0.00184788,-0.01634786,0.00361016,0.02377880, -0.02677760,-0.00817564,0.02408366,-0.05110764,-0.01170023,0.01951999, -0.00521899,0.01505266,0.00977819,-0.00445802,0.00128826,0.00336833,-0 .00157356,-0.00000393,0.00006924,-0.00045626,-0.00006217,-0.00046096,0 .42957644,-0.00887235,0.00445711,0.00144067,-0.00458447,-0.07435537,0. 03861325,0.01558400,-0.01667423,-0.01485486,0.00244073,-0.00151430,-0. 00068107,0.00053017,-0.00022278,0.00046618,-0.00024208,-0.00008612,0.0 0014341,0.03663922,0.47363303,0.02269649,0.00274525,-0.00882662,0.0156 1770,0.04350250,-0.14057492,0.01051429,-0.02205607,-0.00365620,0.00212 319,-0.00047565,-0.00088291,-0.00046438,0.00025907,-0.00062233,0.00019 813,0.00006842,-0.00016028,-0.01202427,0.02096179,0.43844550,-0.000418 85,0.00005057,0.00048598,0.00536044,0.00043236,0.00265568,-0.00010910, 0.00079015,-0.00003313,-0.00006337,-0.00012106,-0.00001298,0.00001152, 0.00004799,0.00012391,0.00000198,0.00001511,0.00007735,-0.04332328,-0. 02451572,-0.03967100,0.07147948,0.00057398,-0.00025925,-0.00000399,0.0 0049617,0.00571428,0.00523548,0.00058778,-0.00173948,0.00026326,-0.000 12576,0.00014981,0.00000323,-0.00001612,0.00012969,0.00001740,0.000080 16,0.00000238,-0.00002048,-0.02737865,-0.08582478,-0.07503461,0.039990 88,0.10976101,0.00002630,0.00006306,-0.00095704,-0.00133850,-0.0055275 8,-0.03429204,-0.00005061,0.00047972,-0.00020493,-0.00010134,-0.000233 38,0.00006271,0.00001292,0.00007953,-0.00000693,0.00003766,-0.00001760 ,-0.00000277,-0.04185606,-0.07640784,-0.13929801,0.05145740,0.09091306 ,0.17615124,-0.00179294,-0.00133701,0.00242160,0.00547849,0.00006673,- 0.00040300,-0.06779824,0.01978627,0.03842199,-0.02513644,-0.01125466,0 .02087196,-0.00047517,-0.00022946,-0.00028772,-0.00087935,-0.00043168, 0.00034467,-0.05219802,0.03330463,-0.00511353,0.00468509,-0.00197063,- 0.00009883,0.47829821,-0.00255112,-0.00401839,0.00262258,-0.00055530,- 0.02500791,0.01891370,0.01255841,-0.06170015,-0.02430158,-0.01061222,0 .00333648,0.01187236,-0.00001591,-0.00008319,-0.00038738,-0.00099653,- 0.00096250,-0.00033966,0.03231875,-0.14590412,-0.00019811,0.00396107,- 0.02537129,-0.00830723,-0.03263583,0.42199577,0.00158404,0.00175897,-0 .00104149,-0.00391303,0.02524233,-0.00603875,0.03847128,-0.03041498,-0 .13653365,0.02044770,0.00998599,-0.00934176,0.00019636,0.00004965,-0.0 0014366,-0.00018225,-0.00046813,-0.00057590,-0.00598682,0.00265567,-0. 05506624,0.00353517,-0.01857740,0.00004420,0.00472443,-0.02367158,0.44 120071,-0.00010441,-0.00006427,-0.00000862,-0.00000743,0.00044743,0.00 010482,0.00588653,-0.00004592,0.00590518,-0.00007871,0.00010552,0.0004 0269,0.00004576,0.00001850,0.00005133,0.00006277,-0.00008577,0.0001169 8,-0.00409870,0.01029043,-0.00843103,0.00026978,0.00024837,0.00010084, -0.07909622,0.02267258,-0.07587256,0.11842796,-0.00006713,0.00020176,- 0.00001868,0.00065234,-0.00188105,-0.00013318,-0.00049450,0.00510030,- 0.00485663,-0.00044100,-0.00059439,0.00025273,-0.00004868,-0.00003734, 0.00006232,-0.00002657,0.00007529,0.00005238,0.01618280,-0.01503009,0. 01831708,0.00028334,-0.00046998,0.00026785,0.02539305,-0.04346463,0.03 386309,-0.02574711,0.05500155,-0.00021694,0.00012416,0.00005309,0.0002 0433,-0.00032498,-0.00016920,-0.00354993,0.00165463,-0.03418701,0.0000 9402,-0.00005732,-0.00095657,0.00002404,0.00003817,-0.00000669,0.00005 907,-0.00006330,-0.00000349,-0.00580290,0.00772048,-0.00152124,0.00021 432,-0.00009295,0.00070704,-0.07859264,0.03367649,-0.14592033,0.094888 56,-0.03871444,0.18397067,-0.00205283,-0.00169626,0.00038663,0.0000468 9,-0.00018323,-0.00003766,-0.05353160,0.05554729,-0.00093506,0.0026769 7,-0.02036657,0.00073984,0.00020593,-0.00037406,0.00003700,0.00012802, -0.00084627,0.00005253,-0.00027995,0.00030903,0.00126378,-0.00004540,0 .00014415,-0.00001038,-0.00615639,0.01608026,0.00887121,0.00031924,-0. 00005364,-0.00001531,0.07030681,-0.00133647,-0.00101885,0.00027522,0.0 0000140,0.00017498,-0.00001448,0.05334386,-0.19135570,0.00399765,-0.00 572120,-0.03067026,0.00211697,-0.00001217,-0.00034890,0.00001322,-0.00 032623,0.00018034,0.00002663,0.00044235,-0.00015729,-0.00030698,-0.000 02133,-0.00006541,-0.00006293,0.01154544,-0.01091365,-0.01114751,-0.00 022179,0.00023224,-0.00035178,-0.06761198,0.24239699,0.00028721,0.0002 2410,0.00040771,0.00002811,0.00001136,-0.00005369,-0.00112025,0.003913 74,-0.03373433,0.00029396,0.00350757,0.00308006,-0.00003310,0.00003776 ,-0.00007023,0.00001736,0.00006856,0.00027060,0.00096164,-0.00060306,- 0.00233763,0.00011377,-0.00029227,0.00012405,0.01271083,-0.02199277,-0 .00715879,0.00032605,-0.00063817,-0.00048591,0.00241181,-0.00432976,0. 04814479,-0.02071250,0.02749594,-0.00005219,-0.04799087,0.04545989,-0. 00113901,0.00000393,0.00006052,-0.00004167,-0.00315092,0.00022690,0.00 040272,-0.00040826,0.00043576,0.00002352,-0.00016021,0.00050924,0.0000 0929,0.00529182,-0.00504952,0.00131777,0.00016566,-0.00001912,-0.00020 375,0.00009254,-0.00008780,0.00090466,0.00000787,-0.00010181,-0.000041 34,-0.00002643,0.00002709,-0.00000552,0.06369061,0.01287412,-0.0074883 6,-0.00051868,0.04764711,-0.19678433,0.00573753,-0.00011998,0.00021701 ,-0.00002643,-0.00013866,0.00006602,0.00001395,-0.00008471,0.00071199, -0.00001658,0.00014456,0.00001498,0.00000840,-0.00050140,-0.02018895,0 .01491902,0.00016183,0.00044079,0.00023219,-0.00024074,-0.00044879,0.0 0087412,0.00006640,-0.00009736,0.00005840,-0.00001582,-0.00004302,-0.0 0000598,-0.05819558,0.24885319,0.00116914,-0.00166437,0.00328926,-0.00 145662,0.00566544,-0.03383663,0.00003695,-0.00000664,-0.00005299,0.000 31146,0.00000468,0.00042089,0.00004675,-0.00006227,0.00027528,-0.00001 457,-0.00004587,-0.00006792,-0.00203290,0.02591388,-0.00933230,-0.0000 9865,0.00065985,-0.00054230,0.00049230,0.00094603,-0.00241882,-0.00008 098,0.00031519,0.00010274,-0.00000682,0.00000206,-0.00004442,0.0028646 1,-0.00681420,0.04829393,-0.00339836,-0.00228598,-0.00156959,0.0062043 0,-0.00625652,0.00007414,-0.09806937,0.01396334,-0.05693324,-0.0311030 4,-0.01402342,-0.01941316,0.00025844,0.00030539,0.00061744,-0.00067620 ,-0.00083743,0.00041148,-0.00032184,-0.00025729,0.00087100,-0.00001348 ,0.00005955,-0.00008344,0.00706637,-0.00127923,-0.00037357,-0.00065625 ,0.00029101,0.00115080,-0.01022380,0.01057527,-0.01327260,-0.00045427, -0.00051145,-0.00104786,0.42860381,-0.00206061,-0.00501536,-0.00222951 ,-0.00305926,-0.03142366,-0.01543406,0.00696239,-0.05819384,0.00844548 ,-0.01336866,0.00312538,-0.01134121,0.00028425,0.00030460,0.00067726,- 0.00053633,-0.00084777,0.00086589,-0.00000232,-0.00067853,-0.00137495, -0.00001783,0.00003884,0.00013147,-0.00276945,0.00297007,-0.00313251,0 .00039968,-0.00003978,-0.00052133,0.01796922,-0.00842449,0.01843093,-0 .00081423,-0.00056929,-0.00139787,0.00609507,0.45240651,-0.00214239,-0 .00033957,0.00076426,0.00346484,-0.02179011,-0.00182305,-0.05453049,0. 01517394,-0.12286687,-0.01634724,-0.00906670,-0.00140837,-0.00000965,- 0.00000532,-0.00034463,0.00014168,-0.00005173,-0.00080970,0.00006999,- 0.00153765,-0.00234972,0.00001034,0.00012651,0.00014998,-0.00845431,-0 .00090912,-0.04049387,0.00151750,-0.00080300,-0.00203234,-0.01008212,0 .00889802,-0.00618897,-0.00116406,-0.00103004,-0.00162735,0.00327515,0 .01464946,0.43890785,0.00006464,-0.00004771,-0.00002533,-0.00038613,0. 00069426,-0.00019189,-0.02532685,-0.01064281,-0.01179430,-0.00113586,0 .00018196,-0.00147520,0.00000220,0.00000873,0.00010709,-0.00011826,-0. 00011126,0.00009758,0.00042856,-0.00004903,-0.00011129,-0.00005149,-0. 00001850,0.00001440,0.00085859,0.00000195,-0.00041598,-0.00016063,0.00 003683,0.00015060,-0.00064309,0.00029024,-0.00031454,0.00009679,0.0000 0925,0.00012006,-0.14299323,-0.08713478,0.01370436,0.17841907,0.000051 95,0.00016243,0.00009058,0.00041361,-0.00139923,0.00014039,-0.00438473 ,0.00264882,-0.00330663,0.00021909,-0.00003473,0.00046566,-0.00004453, -0.00005414,-0.00005097,-0.00003989,0.00007302,-0.00006172,0.00020388, -0.00002432,-0.00009491,-0.00002581,-0.00002155,-0.00000765,0.00023773 ,0.00011451,-0.00076772,-0.00009282,0.00003019,0.00000480,0.00038685,0 .00042304,0.00023261,-0.00007138,-0.00014955,-0.00018074,-0.08570058,- 0.10060243,0.01057701,0.10496695,0.13139867,0.00011481,-0.00025801,-0. 00011814,-0.00028025,-0.00007580,-0.00030803,-0.02243914,-0.00945665,- 0.00382345,-0.00139013,0.00042852,-0.00192702,0.00006528,0.00005322,0. 00016757,-0.00012544,-0.00014361,0.00021362,-0.00027996,-0.00012783,0. 00010767,-0.00000743,0.00000915,-0.00005154,-0.00122961,-0.00098421,-0 .00105911,-0.00006990,0.00002701,0.00006245,-0.00042641,0.00001348,0.0 0004326,-0.00000780,-0.00000336,-0.00000585,0.01508412,0.01127927,-0.0 3461830,-0.00942363,-0.01193154,0.04279471,0.00005650,-0.00014934,-0.0 0001189,-0.00030072,0.00021913,-0.00013488,0.00551231,-0.00182815,-0.0 1472319,-0.00016784,-0.00002956,-0.00053165,-0.00003034,-0.00003554,-0 .00005231,0.00001781,-0.00002182,-0.00016096,-0.00001377,0.00012117,-0 .00004667,0.00000863,0.00000624,0.00002364,-0.00142641,0.00021581,-0.0 0169351,0.00023391,-0.00010724,-0.00027600,0.00021471,-0.00004872,-0.0 0040987,0.00003468,0.00004550,0.00003779,-0.07303744,0.02038126,0.0730 1775,-0.01341331,-0.00141378,0.01854761,0.08632683,-0.00002127,0.00005 336,0.00008920,0.00061974,-0.00151371,0.00003306,-0.00083067,0.0035601 8,0.00004818,-0.00054669,-0.00032944,-0.00057520,-0.00004218,-0.000040 81,-0.00003660,-0.00007513,0.00004598,-0.00004786,0.00012704,0.0000051 7,0.00003773,-0.00001313,-0.00001650,-0.00000361,0.00041052,0.00024481 ,0.00043538,-0.00008852,0.00003439,0.00005256,0.00012930,0.00018030,0. 00061496,-0.00010820,-0.00013857,-0.00018820,0.01921085,-0.04334426,-0 .03561828,-0.00785849,0.00368263,0.00901132,-0.02959690,0.05952500,0.0 0021343,-0.00000828,-0.00003647,-0.00028377,0.00016341,-0.00010031,-0. 00102709,-0.00301360,-0.03493320,-0.00044799,-0.00043177,-0.00066730,- 0.00007411,-0.00006548,-0.00000378,-0.00003931,0.00007904,-0.00004042, 0.00010802,0.00017561,0.00001267,-0.00001902,-0.00002284,-0.00000160,- 0.00133067,0.00022267,-0.00207956,0.00016288,-0.00008178,-0.00033599,- 0.00018253,0.00048817,-0.00046895,0.00006168,-0.00004876,0.00006830,0. 07107942,-0.03770647,-0.16402469,0.00936574,0.00151436,-0.00507151,-0. 08260754,0.04707311,0.20802845,-0.03195255,-0.01234095,-0.02229402,-0. 07371054,-0.02721043,-0.03947964,-0.01033090,0.02003581,-0.01005414,-0 .00590270,0.00147849,-0.00276349,-0.00139530,0.00050417,0.00079917,0.0 0053609,-0.00008290,0.00091526,0.00395124,0.00186191,-0.00145232,-0.00 015093,-0.00034176,0.00069274,-0.00054766,0.00031422,-0.00006817,0.000 02212,-0.00006839,0.00000883,-0.00106252,0.00003488,-0.00165669,0.0038 6256,-0.00174204,0.00001987,-0.06983442,0.03762804,0.00035209,0.004852 34,-0.01525975,0.00019420,-0.00433283,0.01760105,0.00551097,0.44189308 ,-0.01279038,0.00442891,-0.00245347,-0.01997383,-0.08588866,-0.0420653 6,0.01691246,-0.01276576,0.01352972,0.00125398,-0.00242319,0.00110996, 0.00017364,-0.00016415,-0.00050200,-0.00010677,-0.00000006,-0.00021772 ,0.00295367,0.00600634,-0.00009510,-0.00043432,-0.00043359,0.00099705, 0.00001435,-0.00028751,0.00151704,0.00001394,-0.00001116,-0.00014660,0 .00033708,0.00012626,0.00045006,-0.00911575,-0.02433216,-0.02189760,0. 03365069,-0.17098575,0.00018917,-0.00143893,-0.03363452,0.00208915,0.0 1144242,-0.01970145,-0.00857352,-0.01244419,0.43770595,-0.01845089,-0. 00253664,-0.00186660,-0.03400297,-0.04629504,-0.11958220,-0.01077178,0 .02073188,-0.00394658,-0.00213156,-0.00076096,0.00067579,0.00006697,0. 00009800,-0.00077423,0.00000979,-0.00002111,-0.00031740,-0.00685771,-0 .00659526,-0.04040188,0.00083335,0.00143925,-0.00214414,-0.00079860,0. 00119287,-0.00251632,0.00007833,-0.00009019,0.00016464,-0.00155537,0.0 0007732,-0.00171483,-0.00246697,-0.01214225,-0.00436837,-0.00160417,0. 00673019,-0.05836687,0.00000977,0.00393607,0.00345842,0.00875637,-0.02 060657,-0.00165301,0.01190135,-0.01020758,0.44035366,-0.00055122,-0.00 059572,-0.00088425,-0.02251389,-0.00803185,-0.01145043,-0.00019445,0.0 0014751,-0.00008213,0.00009925,0.00000032,0.00003501,-0.00012348,-0.00 002743,0.00004007,-0.00003558,0.00000893,0.00005438,0.00076509,0.00038 469,-0.00077022,-0.00012466,-0.00013718,0.00013031,0.00035881,0.000306 00,-0.00015697,-0.00006249,-0.00000973,0.00000766,-0.00001390,0.000085 64,-0.00001068,0.00003680,-0.00056862,-0.00009312,-0.01581255,0.014132 82,0.00118539,0.00083054,0.00002913,-0.00008472,-0.00028019,0.00070290 ,0.00010570,-0.21088286,0.01069279,0.01367467,0.26209989,-0.00062904,- 0.00072045,-0.00130617,-0.01495721,-0.00007307,-0.00455221,0.00041945, -0.00159966,-0.00014864,-0.00009777,0.00013726,-0.00010407,-0.00011211 ,0.00008914,0.00011143,0.00006165,-0.00001282,0.00011407,0.00010233,0. 00026985,0.00031765,-0.00001922,-0.00000550,0.00008619,0.00004477,0.00 005094,0.00001729,-0.00000327,-0.00001059,0.00001229,0.00016251,-0.000 02685,0.00022107,-0.00067493,-0.00028236,-0.00036555,0.02791036,-0.013 19977,-0.00183580,0.00085650,-0.00043611,-0.00001441,0.00058103,-0.001 73187,-0.00008917,0.00935101,-0.03335054,-0.00065621,-0.01394091,0.048 58431,-0.00083470,-0.00122671,-0.00182516,-0.02334816,-0.00554072,-0.0 0391026,-0.00029381,-0.00002790,-0.00030053,-0.00004558,0.00026322,-0. 00012759,-0.00018534,0.00005120,0.00020266,0.00007731,0.00000395,0.000 16403,-0.00154329,0.00003206,-0.00111410,-0.00004396,-0.00006111,0.000 06279,-0.00030125,-0.00004875,0.00010054,-0.00000082,-0.00001409,-0.00 005140,-0.00001712,0.00000092,-0.00001786,-0.00030515,-0.00024891,0.00 006920,-0.00046642,-0.00045636,0.00368694,-0.00012062,0.00002235,0.000 64367,0.00004976,0.00004755,0.00001311,0.01529258,-0.00041190,-0.03399 052,-0.01004338,0.00377110,0.04191567,-0.00047027,-0.00012746,-0.00075 797,0.00385502,0.00122344,-0.01142626,-0.00030321,0.00062820,-0.000128 46,-0.00002870,0.00009404,0.00003663,-0.00001604,-0.00003057,-0.000157 42,-0.00006765,0.00001105,-0.00006562,-0.00054234,-0.00083674,-0.00106 475,0.00007731,0.00012323,-0.00019531,0.00010637,-0.00004718,-0.000012 20,-0.00000278,0.00000411,0.00001706,-0.00005122,0.00000969,-0.0000800 1,0.00023839,0.00010172,0.00002542,0.00433320,0.00497877,-0.00486835,- 0.00015845,0.00052823,0.00003693,0.00064395,0.00052264,-0.00028115,-0. 04591024,-0.02023398,0.04239216,-0.01261515,-0.00867726,0.02071828,0.0 5103900,0.00039534,0.00000810,0.00013437,0.00091265,0.00499001,-0.0106 4850,0.00022243,-0.00152207,-0.00002477,-0.00002313,0.00013676,-0.0000 8941,0.00003140,0.00007442,-0.00005934,0.00001598,-0.00000016,-0.00000 016,-0.00101586,-0.00073143,-0.00142103,0.00012556,0.00018909,-0.00022 823,-0.00004250,-0.00012504,-0.00005092,0.00002080,-0.00000359,0.00001 705,0.00016669,-0.00003774,0.00018392,-0.00006589,0.00008545,-0.000769 79,-0.00114280,-0.02648579,0.02319981,0.00040729,-0.00184344,0.0000964 7,0.00022342,-0.00043104,0.00037006,-0.01920455,-0.06447518,0.06552098 ,-0.00286202,0.00275081,0.00285574,0.02174115,0.08742232,-0.00063510,0 .00005649,-0.00070426,-0.00195938,-0.00024865,-0.03470865,-0.00015355, -0.00020999,-0.00008779,0.00017130,0.00012202,-0.00003518,0.00001212,- 0.00009396,-0.00003511,-0.00010044,0.00001079,-0.00000718,-0.00088130, -0.00103598,-0.00198674,0.00008618,0.00013464,-0.00033450,0.00019339,- 0.00007488,0.00002310,-0.00002989,0.00000785,-0.00000311,0.00001143,0. 00008127,0.00005341,0.00014769,-0.00053222,-0.00039813,-0.00026325,0.0 1160070,-0.00353346,0.00001038,0.00024230,0.00000201,-0.00003343,-0.00 038410,0.00090654,0.03954656,0.06609333,-0.17000695,0.00856768,0.00359 195,-0.00494193,-0.04439371,-0.07923782,0.21541206,-0.00047903,-0.0006 6007,-0.00038887,0.00024554,-0.00097204,-0.00051440,-0.02793817,-0.011 60463,0.02049433,-0.00082122,0.00167436,0.00415921,0.00050139,0.000346 46,-0.00039803,-0.00013813,-0.00064457,-0.00043043,-0.01255882,-0.0251 1112,0.00437572,0.00076807,-0.00087999,0.00048390,-0.14990871,-0.07707 123,0.00827748,-0.03869937,-0.01654895,-0.00897643,0.00065797,-0.00094 609,-0.00059875,-0.00045575,0.00010682,0.00027414,0.00028698,0.0003800 9,0.00008730,-0.00089905,-0.00024308,0.00020820,0.00007477,-0.00007835 ,-0.00025089,0.00159226,0.00000895,-0.00010799,-0.00078537,-0.00012674 ,0.00063775,-0.00014768,0.00000692,-0.00015928,0.43650825,0.00030804,0 .00001774,0.00012292,0.00124195,-0.00158793,-0.00007797,-0.00422563,0. 00436313,0.00777783,0.00042177,0.00074066,-0.00064412,-0.00001370,0.00 006508,-0.00003136,0.00024464,0.00006513,-0.00001645,-0.01815898,-0.04 848567,0.00307758,0.00229316,-0.00115356,0.00057521,-0.07352696,-0.115 59491,0.02059012,-0.00366914,0.00592893,-0.00382831,-0.00042642,-0.000 52773,0.00041409,-0.00011575,0.00005046,0.00033878,-0.00001743,0.00086 591,0.00037799,-0.00022658,-0.00052648,0.00056829,-0.00003453,-0.00009 544,0.00000171,-0.00020193,-0.00016168,0.00041139,0.00000578,-0.000056 36,-0.00021812,0.00002721,0.00005903,-0.00006382,-0.00772465,0.3361140 1,0.00041105,0.00009051,0.00011410,0.00000132,0.00030294,-0.00015464,0 .02139100,0.00754607,-0.00660283,0.00171333,0.00001859,-0.00173691,-0. 00009508,-0.00006736,0.00002943,0.00013757,0.00030784,-0.00006284,0.00 188142,0.00617215,0.00383530,-0.00010855,0.00050678,-0.00008963,0.0150 4598,0.02104007,-0.03257663,-0.01738972,-0.00670714,0.00068262,-0.0004 6317,0.00001851,0.00010218,0.00001597,-0.00003554,0.00005520,0.0014544 0,0.00126833,-0.00210121,-0.00046795,-0.00039238,0.00066559,0.00016182 ,-0.00000973,0.00031265,0.00006008,0.00035118,-0.00035505,0.00003441,- 0.00014943,0.00005237,0.00000140,-0.00000324,0.00007949,0.00612893,-0. 06519777,0.07439929,0.00061082,-0.00156531,0.00315919,-0.02538050,-0.0 0779164,0.02136491,-0.00023023,0.00190688,-0.00056990,-0.00048162,0.00 029326,-0.00027409,-0.00025746,0.00039932,-0.00038655,0.00052146,-0.00 004874,-0.00033324,-0.21028508,0.01200845,0.01529580,-0.03298544,-0.01 160721,-0.00948406,-0.04500378,0.02797808,0.00308261,0.00078162,0.0022 9078,0.00062065,-0.00029976,-0.00032612,0.00043248,-0.00037066,0.00104 014,-0.00031513,0.00091426,0.00076412,0.00012755,-0.00060698,-0.000238 05,0.00039886,-0.00006030,-0.00010189,-0.00016423,0.00061293,-0.000510 61,0.00035694,-0.00099311,-0.00006369,0.00047165,-0.00003322,0.0001083 6,-0.00021581,0.00941217,0.01502154,0.00133898,0.39721588,-0.00043151, -0.00055828,0.00285088,-0.01510712,0.00169762,0.00475016,-0.00027972,- 0.00113466,-0.00018489,-0.00063165,0.00001072,-0.00032896,-0.00045238, 0.00016304,-0.00025434,0.00032605,0.00004236,-0.00019880,0.00882966,-0 .05705906,-0.01065751,-0.02496759,0.00028224,-0.00242507,0.02095573,-0 .01635982,0.00139571,-0.00090372,-0.00120933,-0.00014886,-0.00012340,- 0.00011702,-0.00011267,0.00052092,0.00045944,-0.00069443,0.00098276,0. 00047449,-0.00042607,-0.00040100,-0.00020432,0.00055343,-0.00011256,-0 .00002720,-0.00003572,-0.00002458,0.00046861,-0.00039505,-0.00013261,- 0.00044072,-0.00028618,0.00008614,0.00001275,-0.00012798,0.04042582,-0 .06923650,0.00253522,0.04744272,0.38167477,0.00147435,0.00088514,-0.00 186869,0.02237812,0.00557345,-0.00648383,0.00019000,-0.00016272,-0.000 13883,0.00041294,0.00017286,0.00012539,0.00031142,-0.00017779,-0.00004 125,-0.00012621,-0.00000130,0.00003276,0.02122023,-0.00708206,-0.03097 022,-0.01732522,-0.00469376,0.00061250,0.00318499,-0.00245162,0.004113 85,0.00026622,-0.00038063,-0.00004314,-0.00000677,0.00004193,0.0000661 7,-0.00040542,-0.00028561,0.00014408,0.00021810,-0.00028329,-0.0003100 8,-0.00004738,0.00015114,0.00002018,0.00000306,0.00000744,0.00007843,0 .00195737,-0.00034415,-0.00201359,-0.00062655,0.00010954,0.00068181,0. 00011515,0.00011906,0.00031252,0.00052333,0.00279275,0.00461426,-0.029 92254,0.04166525,0.06830496,-0.00013264,0.00016463,0.00050729,-0.00211 237,0.00021276,-0.00001087,-0.00116232,-0.00006806,-0.00020528,-0.0002 5015,-0.00029636,-0.00027387,-0.00019670,-0.00005455,0.00003556,0.0000 1295,0.00007770,0.00006162,-0.02574027,-0.04250303,-0.00575957,-0.0055 0393,0.00026766,0.00054792,-0.06438912,0.00485447,-0.00046952,-0.00247 784,-0.00103253,0.00000111,-0.00018968,0.00015060,-0.00002794,0.000167 66,-0.00000793,-0.00023841,-0.00064921,-0.00011424,0.00054508,0.000415 37,0.00008630,0.00066678,-0.00006124,-0.00000628,0.00004284,-0.0010657 9,-0.00028008,0.00063966,0.00069031,0.00018200,-0.00012734,0.00003309, 0.00001738,0.00002884,-0.15907885,0.07346868,-0.02237908,-0.07944558,- 0.04766517,-0.00003180,0.49237820,-0.00045652,-0.00007590,-0.00123993, 0.00141378,-0.00137728,-0.00032655,-0.00105504,-0.00227485,0.00033482, 0.00032071,0.00009191,0.00127078,0.00037482,-0.00001690,0.00006791,-0. 00035464,-0.00022373,-0.00002034,-0.05020707,-0.01074186,0.00959245,0. 00319249,-0.00140538,-0.00079198,0.01264469,0.02698622,-0.01249668,-0. 00409759,-0.00437429,0.00112262,0.00050552,-0.00005246,-0.00038081,-0. 00035378,-0.00039954,0.00030950,-0.00087623,-0.00045324,0.00032486,0.0 0060762,0.00028485,-0.00121118,0.00015161,0.00002072,-0.00000931,0.000 46315,-0.00002699,0.00003736,-0.00030161,0.00012332,0.00128438,-0.0001 4087,-0.00007296,0.00003550,0.06481463,-0.11541409,0.02858605,-0.03917 239,-0.19841578,-0.02858848,0.03950032,0.37954027,-0.00002417,0.000420 05,-0.00069925,0.00379346,0.00034884,-0.00053885,0.00335473,0.00199012 ,-0.00060693,0.00021294,-0.00040466,-0.00074771,0.00001658,-0.00010303 ,0.00016460,-0.00002964,0.00011572,0.00016094,-0.00274780,0.00524933,- 0.00318852,-0.00224900,-0.00053700,-0.00003114,-0.00093082,-0.00734149 ,-0.00224374,-0.00198448,-0.00065420,-0.00008338,-0.00005220,0.0001913 1,-0.00001749,0.00008938,-0.00016626,-0.00002611,0.00043022,-0.0002454 8,-0.00041953,0.00109525,-0.00042110,-0.00139116,0.00002473,0.00002466 ,0.00003737,0.00017587,0.00042328,-0.00043259,0.00070659,0.00089732,-0 .00150328,0.00004202,0.00000021,0.00003691,-0.02550793,0.03023652,-0.0 3806588,-0.00210480,-0.03188459,-0.03462571,-0.00465713,-0.00025729,0. 40856064,0.00001218,0.00003005,-0.00001083,0.00004475,0.00009728,-0.00 004863,0.00031243,0.00009312,-0.00004112,0.00007579,-0.00002557,-0.000 02378,-0.00000501,-0.00002087,-0.00000128,-0.00002063,0.00001556,-0.00 000669,-0.00061599,-0.00065035,-0.00009480,-0.00007699,-0.00007826,-0. 00001580,-0.00058741,0.00138474,-0.00254163,-0.00054950,-0.00031220,0. 00006239,0.00000779,0.00004598,-0.00002881,0.00002041,-0.00003427,-0.0 0001206,-0.00059482,-0.00010206,0.00028882,0.00002868,0.00034772,0.000 33051,0.00000485,0.00002291,0.00004217,-0.00036079,-0.00020333,0.00017 456,0.00014238,-0.00028341,0.00032824,0.00001622,-0.00001710,0.0000308 2,-0.02428179,0.00973855,-0.02431209,-0.00311854,-0.01221658,-0.013085 00,-0.05291461,-0.00936894,-0.04892148,0.07646889,0.00006589,0.0000678 6,-0.00003467,0.00047654,0.00003886,0.00000007,-0.00028009,-0.00023068 ,-0.00001556,-0.00005933,0.00000424,0.00001354,-0.00000633,-0.00001409 ,-0.00000654,0.00000108,0.00000271,0.00000672,0.00146685,-0.00185368,- 0.00413049,-0.00098186,0.00000832,0.00011419,-0.00071007,-0.00167836,0 .00340966,0.00059512,0.00047866,-0.00012616,-0.00001616,0.00000297,0.0 0001596,0.00002864,-0.00001206,-0.00002893,0.00013657,0.00009012,-0.00 012363,-0.00014095,0.00007601,0.00007608,-0.00000052,0.00001074,-0.000 00920,-0.00043947,-0.00013017,0.00025685,0.00017120,-0.00002713,0.0001 4264,0.00000665,0.00000131,0.00003091,0.01785618,-0.00060218,0.0106529 8,-0.01983096,-0.02330036,-0.02216986,-0.00951795,-0.03133874,-0.01997 942,0.01143088,0.05176225,0.00000852,0.00002221,-0.00013862,0.00003232 ,0.00004527,0.00008327,0.00007109,0.00000016,0.00008512,0.00002644,-0. 00002128,-0.00013865,0.00000067,-0.00001344,0.00004198,-0.00000827,0.0 0001377,0.00004076,-0.00088637,-0.00008157,0.00020105,0.00011413,-0.00 004992,-0.00016845,-0.00074904,-0.00032307,-0.00001174,0.00002725,0.00 006713,-0.00016527,-0.00001133,0.00001495,-0.00000867,-0.00000156,-0.0 0001910,-0.00000629,0.00030417,0.00000514,-0.00019827,-0.00024339,-0.0 0016857,0.00022513,0.00004595,-0.00000006,-0.00001957,0.00027499,0.000 16416,-0.00021462,-0.00031040,0.00000373,0.00022046,0.00003792,0.00002 514,-0.00002160,-0.01384542,0.00704146,-0.00655606,-0.00619450,-0.0130 5574,-0.00502346,-0.05409853,-0.02162381,-0.18478586,0.07698147,0.0292 4794,0.21763307,-0.00007648,0.00006108,0.00000704,-0.00013955,0.000002 02,-0.00000461,-0.00047834,-0.00039922,-0.00004015,-0.00005343,-0.0000 5903,0.00014692,-0.00000078,-0.00001996,0.00000633,-0.00002996,-0.0000 0325,0.00000506,-0.00044198,-0.00080314,0.00073062,0.00003872,-0.00000 494,-0.00009022,-0.00154820,0.00320651,0.00159177,-0.00006345,-0.00007 475,-0.00003208,0.00001198,0.00001961,-0.00002423,0.00001976,-0.000036 32,-0.00000128,0.00017050,0.00000363,-0.00018935,-0.00010344,0.0000430 2,0.00011708,-0.00000454,0.00002102,0.00001534,0.00011726,0.00007828,- 0.00014559,-0.00003401,-0.00008596,0.00010129,0.00000444,-0.00002171,0 .00001880,-0.03385544,0.00556988,0.01543816,-0.01051745,-0.01611913,0. 00932196,-0.09832722,-0.01760529,0.07926705,0.00599154,-0.00025194,-0. 00157608,0.13932006,-0.00003193,-0.00004440,0.00024380,-0.00088148,0.0 0008013,-0.00008953,0.00047959,0.00042394,0.00005100,0.00002615,-0.000 07799,-0.00018605,-0.00004427,0.00000461,-0.00000026,0.00002240,0.0000 3204,0.00000142,0.00159841,-0.00483861,0.00204683,-0.00022662,0.000049 55,0.00007368,0.00074543,-0.00377768,-0.00106723,0.00014120,0.00013996 ,-0.00010587,-0.00002433,0.00004204,0.00002858,0.00000898,0.00003495,- 0.00003861,0.00000797,-0.00001161,0.00002101,0.00000877,0.00003661,0.0 0000108,-0.00000910,0.00000695,0.00000802,0.00008744,0.00003653,-0.000 12603,-0.00006023,-0.00003206,0.00006571,0.00000803,-0.00000175,0.0000 0140,0.01699151,0.00517113,-0.00683417,-0.02799667,-0.01722375,0.01510 249,-0.01743696,-0.04038148,0.02209691,0.00010612,0.00664335,-0.001294 47,0.02647976,0.05368710,-0.00005030,-0.00005171,0.00009053,-0.0001122 8,-0.00006665,-0.00009007,-0.00016171,-0.00004378,-0.00009521,-0.00007 486,0.00002121,0.00010069,0.00001908,0.00003928,-0.00002020,0.00003695 ,-0.00002393,-0.00001839,0.00029806,-0.00053717,-0.00031223,-0.0001386 3,0.00007774,0.00021035,-0.00012337,0.00084364,-0.00026192,-0.00008061 ,-0.00014050,0.00022167,0.00002828,-0.00004419,0.00000952,-0.00000264, 0.00005046,0.00000861,0.00005726,0.00003873,0.00000841,-0.00004369,0.0 0000681,-0.00003016,0.00001345,-0.00000488,-0.00002128,0.00006683,0.00 000131,0.00001341,-0.00002888,-0.00003206,-0.00003062,0.00000828,0.000 01033,-0.00002151,0.00552895,-0.00424803,0.00335946,0.00331625,0.00746 622,0.00241216,0.08520221,0.02397992,-0.13955335,0.01090519,0.00265697 ,-0.02107362,-0.10466379,-0.02999970,0.15509366||-0.00002741,-0.000005 24,0.00000337,0.00005410,0.00007948,-0.00005577,0.00008442,-0.00000275 ,-0.00004797,-0.00002340,-0.00000532,0.00001265,0.00001450,-0.00000537 ,-0.00000054,0.00001007,0.00000900,-0.00000136,0.00004232,-0.00008346, 0.00009477,-0.00000565,0.00001697,-0.00001142,-0.00008018,0.00003239,0 .00004481,0.00003218,-0.00002980,-0.00000329,-0.00000373,0.00000229,0. 00000564,-0.00000050,-0.00001799,0.00000287,-0.00001550,0.00000734,-0. 00001957,-0.00000294,0.00000419,-0.00000637,0.00000193,0.00000542,-0.0 0000699,-0.00001463,-0.00001862,-0.00003858,-0.00000353,-0.00000132,0. 00000782,0.00000397,-0.00001074,0.00000212,-0.00000491,0.00003229,0.00 001864,-0.00006314,-0.00002886,-0.00002398,0.00003615,0.00003900,0.000 07613,-0.00002544,-0.00001129,-0.00006639,-0.00000868,-0.00000760,0.00 001342|||@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 22:48:09 2017.