Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7980. 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 03-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Exo\Exo produ ct minimum better.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 2.0212 0.67145 -0.65887 C 0.79292 1.30241 -0.029 C 0.79314 -1.30233 -0.03013 C 2.0214 -0.6706 -0.6593 H 2.80139 1.30896 -1.04271 H 2.80192 -1.30762 -1.04325 C -0.41776 0.77906 -0.85037 H -0.45565 1.2317 -1.85968 C -0.41765 -0.77846 -0.85093 H -0.45596 -1.23035 -1.86054 H 0.81874 -2.40912 -0.04175 H 0.81827 2.40921 -0.03967 C 0.69374 -0.77271 1.42393 H -0.2249 -1.1677 1.89366 H 1.54048 -1.16006 2.01631 C 0.69364 0.77148 1.4246 H -0.22503 1.16592 1.89472 H 1.54033 1.15843 2.01733 O -1.67521 -1.15774 -0.25145 O -1.6755 1.15777 -0.25115 C -2.29479 -0.00015 0.33642 H -2.11929 -0.00028 1.42141 H -3.34973 -0.00018 0.02685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 estimate D2E/DX2 ! ! R2 R(1,4) 1.342 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5538 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5507 estimate D2E/DX2 ! ! R7 R(3,4) 1.5177 estimate D2E/DX2 ! ! R8 R(3,9) 1.5538 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5507 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1068 estimate D2E/DX2 ! ! R13 R(7,9) 1.5575 estimate D2E/DX2 ! ! R14 R(7,20) 1.4437 estimate D2E/DX2 ! ! R15 R(9,10) 1.1068 estimate D2E/DX2 ! ! R16 R(9,19) 1.4438 estimate D2E/DX2 ! ! R17 R(13,14) 1.1048 estimate D2E/DX2 ! ! R18 R(13,15) 1.1036 estimate D2E/DX2 ! ! R19 R(13,16) 1.5442 estimate D2E/DX2 ! ! R20 R(16,17) 1.1048 estimate D2E/DX2 ! ! R21 R(16,18) 1.1036 estimate D2E/DX2 ! ! R22 R(19,21) 1.4386 estimate D2E/DX2 ! ! R23 R(20,21) 1.4386 estimate D2E/DX2 ! ! R24 R(21,22) 1.0991 estimate D2E/DX2 ! ! R25 R(21,23) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5808 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.1797 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.2331 estimate D2E/DX2 ! ! A4 A(1,2,7) 105.7335 estimate D2E/DX2 ! ! A5 A(1,2,12) 113.1451 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.3671 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4545 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.2882 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.6574 estimate D2E/DX2 ! ! A10 A(4,3,9) 105.7419 estimate D2E/DX2 ! ! A11 A(4,3,11) 113.1439 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.3627 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4583 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.2832 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.6558 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5813 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.2324 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1797 estimate D2E/DX2 ! ! A19 A(2,7,8) 111.7768 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6915 estimate D2E/DX2 ! ! A21 A(2,7,20) 111.7794 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.119 estimate D2E/DX2 ! ! A23 A(8,7,20) 103.968 estimate D2E/DX2 ! ! A24 A(9,7,20) 105.2196 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6958 estimate D2E/DX2 ! ! A26 A(3,9,10) 111.7895 estimate D2E/DX2 ! ! A27 A(3,9,19) 111.766 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.1178 estimate D2E/DX2 ! ! A29 A(7,9,19) 105.2171 estimate D2E/DX2 ! ! A30 A(10,9,19) 103.9659 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.2605 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.5275 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9956 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5148 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.9344 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.5369 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9972 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.2615 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.5294 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.9324 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.537 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.512 estimate D2E/DX2 ! ! A43 A(9,19,21) 109.4763 estimate D2E/DX2 ! ! A44 A(7,20,21) 109.4759 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.18 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5443 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3485 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.545 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3427 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5425 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.0876 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.8968 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.5071 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.7792 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7636 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -121.6261 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0146 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.0404 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.0764 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0214 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -71.6551 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 55.9592 estimate D2E/DX2 ! ! D13 D(1,2,7,20) 172.2708 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 51.0908 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.7051 estimate D2E/DX2 ! ! D16 D(12,2,7,20) -64.9833 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 173.0584 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.3273 estimate D2E/DX2 ! ! D19 D(16,2,7,20) 56.9843 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7182 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -176.7167 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.9627 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.5157 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -62.4829 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -178.8034 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.6389 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3625 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -56.9581 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.0629 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -121.8101 estimate D2E/DX2 ! ! D31 D(11,3,4,1) -179.9119 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7849 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.5281 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.5988 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -55.944 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 71.6818 estimate D2E/DX2 ! ! D37 D(4,3,9,19) -172.2472 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.696 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -51.0702 estimate D2E/DX2 ! ! D40 D(11,3,9,19) 65.0008 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.3393 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -173.0349 estimate D2E/DX2 ! ! D43 D(13,3,9,19) -56.9639 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 176.7175 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.9603 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7181 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 62.4786 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 178.8008 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5208 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3671 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 56.9551 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.6335 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -0.0073 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -126.323 estimate D2E/DX2 ! ! D55 D(2,7,9,19) 120.3602 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 126.2887 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.027 estimate D2E/DX2 ! ! D58 D(8,7,9,19) -113.3438 estimate D2E/DX2 ! ! D59 D(20,7,9,3) -120.3899 estimate D2E/DX2 ! ! D60 D(20,7,9,10) 113.2944 estimate D2E/DX2 ! ! D61 D(20,7,9,19) -0.0224 estimate D2E/DX2 ! ! D62 D(2,7,20,21) -107.7505 estimate D2E/DX2 ! ! D63 D(8,7,20,21) 131.5146 estimate D2E/DX2 ! ! D64 D(9,7,20,21) 11.2456 estimate D2E/DX2 ! ! D65 D(3,9,19,21) 107.784 estimate D2E/DX2 ! ! D66 D(7,9,19,21) -11.2086 estimate D2E/DX2 ! ! D67 D(10,9,19,21) -131.4742 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0025 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 121.0034 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -121.076 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.9974 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0035 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.9241 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 121.0774 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.9217 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.0011 estimate D2E/DX2 ! ! D77 D(9,19,21,20) 18.4445 estimate D2E/DX2 ! ! D78 D(9,19,21,22) -100.3279 estimate D2E/DX2 ! ! D79 D(9,19,21,23) 133.4976 estimate D2E/DX2 ! ! D80 D(7,20,21,19) -18.4601 estimate D2E/DX2 ! ! D81 D(7,20,21,22) 100.3118 estimate D2E/DX2 ! ! D82 D(7,20,21,23) -133.5172 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021199 0.671446 -0.658871 2 6 0 0.792917 1.302408 -0.028995 3 6 0 0.793144 -1.302333 -0.030133 4 6 0 2.021397 -0.670596 -0.659295 5 1 0 2.801387 1.308955 -1.042707 6 1 0 2.801924 -1.307624 -1.043246 7 6 0 -0.417755 0.779062 -0.850370 8 1 0 -0.455653 1.231703 -1.859678 9 6 0 -0.417647 -0.778461 -0.850934 10 1 0 -0.455957 -1.230347 -1.860542 11 1 0 0.818738 -2.409118 -0.041753 12 1 0 0.818274 2.409208 -0.039668 13 6 0 0.693739 -0.772705 1.423932 14 1 0 -0.224898 -1.167704 1.893657 15 1 0 1.540475 -1.160059 2.016311 16 6 0 0.693643 0.771476 1.424597 17 1 0 -0.225025 1.165919 1.894723 18 1 0 1.540325 1.158430 2.017329 19 8 0 -1.675206 -1.157742 -0.251449 20 8 0 -1.675500 1.157770 -0.251150 21 6 0 -2.294792 -0.000151 0.336419 22 1 0 -2.119288 -0.000279 1.421407 23 1 0 -3.349725 -0.000181 0.026853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517740 0.000000 3 C 2.408160 2.604741 0.000000 4 C 1.342042 2.408150 1.517742 0.000000 5 H 1.078166 2.249801 3.446327 2.161946 0.000000 6 H 2.161942 3.446314 2.249805 1.078168 2.616579 7 C 2.448826 1.553794 2.543869 2.843850 3.268127 8 H 2.809025 2.217054 3.365719 3.345958 3.358827 9 C 2.843781 2.543829 1.553760 2.448938 3.841388 10 H 3.346212 3.365873 2.217168 2.809555 4.210368 11 H 3.364019 3.711638 1.107142 2.202318 4.330921 12 H 2.202330 1.107142 3.711638 3.364021 2.479795 13 C 2.861082 2.535138 1.550707 2.472435 3.854841 14 H 3.865595 3.291503 2.180711 3.436644 4.890243 15 H 3.277515 3.287227 2.183272 2.762196 4.128380 16 C 2.472499 1.550701 2.535118 2.860963 3.289234 17 H 3.436694 2.180717 3.291505 3.865515 4.219967 18 H 2.762325 2.183298 3.287208 3.277359 3.313119 19 O 4.144313 3.491913 2.482466 3.750803 5.172095 20 O 3.750777 2.482611 3.492157 4.144460 4.548839 21 C 4.479891 3.371073 3.371259 4.480003 5.439374 22 H 4.682137 3.504511 3.504936 4.682298 5.656765 23 H 5.456017 4.342964 4.343065 5.456116 6.379183 6 7 8 9 10 6 H 0.000000 7 C 3.841587 0.000000 8 H 4.210291 1.106807 0.000000 9 C 3.268430 1.557523 2.249393 0.000000 10 H 3.359722 2.249362 2.462050 1.106787 0.000000 11 H 2.479779 3.513868 4.264329 2.200560 2.514427 12 H 4.330921 2.200541 2.514328 3.513814 4.264459 13 C 3.289004 2.969150 4.015078 2.531843 3.509844 14 H 4.219790 3.369982 4.460709 2.778748 3.761824 15 H 3.312690 3.976520 4.972760 3.492986 4.361269 16 C 3.854576 2.531944 3.509865 2.969059 4.015098 17 H 4.890041 2.778910 3.762053 3.369918 4.460654 18 H 4.127975 3.493092 4.361248 3.976447 4.972854 19 O 4.549077 2.385602 3.127804 1.443846 2.020153 20 O 5.172321 1.443747 2.020113 2.385566 3.127384 21 C 5.439621 2.353489 3.118131 2.353560 3.117905 22 H 5.657030 2.943392 3.879559 2.943583 3.879552 23 H 6.379444 3.158035 3.667723 3.158055 3.667351 11 12 13 14 15 11 H 0.000000 12 H 4.818326 0.000000 13 C 2.200387 3.504598 0.000000 14 H 2.525093 4.197648 1.104789 0.000000 15 H 2.513301 4.181900 1.103593 1.769645 0.000000 16 C 3.504570 2.200402 1.544181 2.196396 2.190451 17 H 4.197651 2.525096 2.196368 2.333623 2.922661 18 H 4.181854 2.513372 2.190459 2.922705 2.318489 19 O 2.798155 4.357227 2.926953 2.589396 3.934888 20 O 4.357495 2.798166 3.485101 3.480269 4.566860 21 C 3.954770 3.954445 3.272742 2.841238 4.344732 22 H 4.071282 4.070582 2.917151 2.274778 3.884954 23 H 4.814953 4.814748 4.347209 3.822644 5.405304 16 17 18 19 20 16 C 0.000000 17 H 1.104787 0.000000 18 H 1.103601 1.769618 0.000000 19 O 3.484603 3.479724 4.566360 0.000000 20 O 2.927489 2.590119 3.935420 2.315512 0.000000 21 C 3.272657 2.841121 4.344639 1.438573 1.438590 22 H 2.916881 2.274264 3.884649 2.082157 2.082180 23 H 4.347179 3.822627 5.405272 2.054608 2.054548 21 22 23 21 C 0.000000 22 H 1.099091 0.000000 23 H 1.099416 1.859773 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 2.021199 0.671446 -0.658871 2 6 0 0.792917 1.302408 -0.028995 3 6 0 0.793144 -1.302333 -0.030133 4 6 0 2.021397 -0.670596 -0.659295 5 1 0 2.801387 1.308955 -1.042707 6 1 0 2.801924 -1.307624 -1.043246 7 6 0 -0.417755 0.779062 -0.850370 8 1 0 -0.455653 1.231703 -1.859678 9 6 0 -0.417647 -0.778461 -0.850934 10 1 0 -0.455957 -1.230347 -1.860542 11 1 0 0.818738 -2.409118 -0.041753 12 1 0 0.818274 2.409208 -0.039668 13 6 0 0.693739 -0.772705 1.423932 14 1 0 -0.224898 -1.167704 1.893657 15 1 0 1.540475 -1.160059 2.016311 16 6 0 0.693643 0.771476 1.424597 17 1 0 -0.225025 1.165919 1.894723 18 1 0 1.540325 1.158430 2.017329 19 8 0 -1.675206 -1.157742 -0.251449 20 8 0 -1.675500 1.157770 -0.251150 21 6 0 -2.294792 -0.000151 0.336419 22 1 0 -2.119288 -0.000279 1.421407 23 1 0 -3.349725 -0.000181 0.026853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948948 1.1848345 1.0821163 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1311615856 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580172614 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14762 -10.27742 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06640 -0.98004 -0.86154 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74032 -0.63808 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58676 -0.52512 -0.50802 -0.49502 -0.47925 Alpha occ. eigenvalues -- -0.44842 -0.43074 -0.42885 -0.40657 -0.40354 Alpha occ. eigenvalues -- -0.39713 -0.38517 -0.37263 -0.35264 -0.32932 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26083 -0.25982 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09618 0.10963 0.12296 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14129 0.15495 0.17105 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19826 0.20077 0.21003 Alpha virt. eigenvalues -- 0.21294 0.22473 0.22575 0.24147 0.24394 Alpha virt. eigenvalues -- 0.25303 0.27977 0.31423 0.34449 0.39523 Alpha virt. eigenvalues -- 0.42257 0.48622 0.49996 0.51478 0.53132 Alpha virt. eigenvalues -- 0.54808 0.55663 0.56264 0.59282 0.59884 Alpha virt. eigenvalues -- 0.60435 0.62277 0.63955 0.64069 0.66156 Alpha virt. eigenvalues -- 0.67635 0.67880 0.71030 0.71287 0.76818 Alpha virt. eigenvalues -- 0.79117 0.80529 0.80980 0.82927 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84421 0.85292 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87999 0.89806 0.91346 0.91366 0.93354 Alpha virt. eigenvalues -- 0.93759 0.94215 0.96161 1.03113 1.03663 Alpha virt. eigenvalues -- 1.07407 1.10334 1.11332 1.16168 1.17372 Alpha virt. eigenvalues -- 1.20409 1.22199 1.25955 1.30555 1.33186 Alpha virt. eigenvalues -- 1.37715 1.39369 1.49003 1.49429 1.53746 Alpha virt. eigenvalues -- 1.58193 1.58969 1.63595 1.64052 1.67746 Alpha virt. eigenvalues -- 1.69807 1.71823 1.73117 1.76148 1.77607 Alpha virt. eigenvalues -- 1.79275 1.82330 1.82694 1.86579 1.89713 Alpha virt. eigenvalues -- 1.92386 1.93219 1.96643 1.99087 2.00905 Alpha virt. eigenvalues -- 2.02536 2.04852 2.05060 2.07261 2.10159 Alpha virt. eigenvalues -- 2.11852 2.12477 2.18818 2.19880 2.20268 Alpha virt. eigenvalues -- 2.23602 2.25155 2.30640 2.35096 2.37162 Alpha virt. eigenvalues -- 2.38499 2.40627 2.42825 2.43778 2.44722 Alpha virt. eigenvalues -- 2.47301 2.53454 2.57486 2.60869 2.66170 Alpha virt. eigenvalues -- 2.66689 2.69714 2.69733 2.73107 2.77432 Alpha virt. eigenvalues -- 2.78656 2.82346 2.87194 2.89516 2.91327 Alpha virt. eigenvalues -- 2.99832 3.15197 3.99740 4.17100 4.18450 Alpha virt. eigenvalues -- 4.26442 4.28147 4.41674 4.42831 4.55713 Alpha virt. eigenvalues -- 4.56499 4.70942 5.02847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984014 0.342997 -0.049415 0.652720 0.367390 -0.047092 2 C 0.342997 5.068215 0.008567 -0.049409 -0.044065 0.005332 3 C -0.049415 0.008567 5.068133 0.343029 0.005332 -0.044065 4 C 0.652720 -0.049409 0.343029 4.983977 -0.047090 0.367389 5 H 0.367390 -0.044065 0.005332 -0.047090 0.592857 -0.006087 6 H -0.047092 0.005332 -0.044065 0.367389 -0.006087 0.592856 7 C -0.036276 0.344433 -0.046607 -0.016830 0.002528 -0.000006 8 H 0.001916 -0.057203 0.003151 0.001161 0.000257 0.000006 9 C -0.016834 -0.046620 0.344451 -0.036261 -0.000007 0.002530 10 H 0.001162 0.003153 -0.057179 0.001913 0.000006 0.000256 11 H 0.006466 -0.000038 0.369552 -0.033904 -0.000115 -0.006160 12 H -0.033900 0.369550 -0.000038 0.006466 -0.006161 -0.000115 13 C -0.034146 -0.039866 0.345117 -0.027293 -0.000178 0.003723 14 H 0.000925 0.001512 -0.033155 0.005232 0.000021 -0.000204 15 H 0.002035 0.001718 -0.030137 -0.004723 -0.000009 0.000541 16 C -0.027274 0.345125 -0.039874 -0.034156 0.003723 -0.000178 17 H 0.005231 -0.033157 0.001512 0.000926 -0.000204 0.000021 18 H -0.004726 -0.030129 0.001718 0.002037 0.000541 -0.000009 19 O 0.000858 -0.001106 -0.046730 0.002647 0.000003 -0.000059 20 O 0.002648 -0.046724 -0.001099 0.000857 -0.000059 0.000003 21 C -0.000136 0.000731 0.000738 -0.000137 0.000001 0.000001 22 H -0.000114 0.002594 0.002591 -0.000113 0.000001 0.000001 23 H 0.000015 -0.000398 -0.000398 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.036276 0.001916 -0.016834 0.001162 0.006466 -0.033900 2 C 0.344433 -0.057203 -0.046620 0.003153 -0.000038 0.369550 3 C -0.046607 0.003151 0.344451 -0.057179 0.369552 -0.000038 4 C -0.016830 0.001161 -0.036261 0.001913 -0.033904 0.006466 5 H 0.002528 0.000257 -0.000007 0.000006 -0.000115 -0.006161 6 H -0.000006 0.000006 0.002530 0.000256 -0.006160 -0.000115 7 C 4.901008 0.374893 0.326145 -0.034082 0.005106 -0.035569 8 H 0.374893 0.607874 -0.034075 -0.005355 -0.000130 -0.004831 9 C 0.326145 -0.034075 4.901094 0.374889 -0.035570 0.005107 10 H -0.034082 -0.005355 0.374889 0.607847 -0.004831 -0.000130 11 H 0.005106 -0.000130 -0.035570 -0.004831 0.608524 0.000001 12 H -0.035569 -0.004831 0.005107 -0.000130 0.000001 0.608530 13 C -0.024028 0.000035 -0.025018 0.005564 -0.040287 0.005117 14 H 0.002703 -0.000033 -0.010016 0.000240 -0.001192 -0.000133 15 H 0.000180 0.000008 0.004390 -0.000132 -0.002431 -0.000147 16 C -0.025009 0.005565 -0.024031 0.000035 0.005117 -0.040293 17 H -0.010011 0.000240 0.002703 -0.000033 -0.000133 -0.001191 18 H 0.004389 -0.000132 0.000180 0.000008 -0.000147 -0.002430 19 O -0.031236 0.002535 0.219225 -0.044323 0.000921 -0.000068 20 O 0.219256 -0.044325 -0.031251 0.002535 -0.000068 0.000922 21 C -0.053679 0.005784 -0.053686 0.005781 -0.000360 -0.000361 22 H 0.002395 -0.000563 0.002404 -0.000562 0.000075 0.000075 23 H 0.002739 0.000197 0.002734 0.000198 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.034146 0.000925 0.002035 -0.027274 0.005231 -0.004726 2 C -0.039866 0.001512 0.001718 0.345125 -0.033157 -0.030129 3 C 0.345117 -0.033155 -0.030137 -0.039874 0.001512 0.001718 4 C -0.027293 0.005232 -0.004723 -0.034156 0.000926 0.002037 5 H -0.000178 0.000021 -0.000009 0.003723 -0.000204 0.000541 6 H 0.003723 -0.000204 0.000541 -0.000178 0.000021 -0.000009 7 C -0.024028 0.002703 0.000180 -0.025009 -0.010011 0.004389 8 H 0.000035 -0.000033 0.000008 0.005565 0.000240 -0.000132 9 C -0.025018 -0.010016 0.004390 -0.024031 0.002703 0.000180 10 H 0.005564 0.000240 -0.000132 0.000035 -0.000033 0.000008 11 H -0.040287 -0.001192 -0.002431 0.005117 -0.000133 -0.000147 12 H 0.005117 -0.000133 -0.000147 -0.040293 -0.001191 -0.002430 13 C 5.092621 0.360274 0.368141 0.356038 -0.034273 -0.031222 14 H 0.360274 0.592678 -0.035495 -0.034265 -0.010888 0.004334 15 H 0.368141 -0.035495 0.593581 -0.031222 0.004334 -0.011335 16 C 0.356038 -0.034265 -0.031222 5.092593 0.360278 0.368144 17 H -0.034273 -0.010888 0.004334 0.360278 0.592720 -0.035501 18 H -0.031222 0.004334 -0.011335 0.368144 -0.035501 0.593571 19 O -0.002143 0.010296 0.000185 0.000942 -0.000406 -0.000019 20 O 0.000940 -0.000406 -0.000018 -0.002131 0.010280 0.000184 21 C 0.000533 -0.000875 0.000028 0.000535 -0.000874 0.000028 22 H -0.000997 0.000132 0.000003 -0.000999 0.000132 0.000003 23 H 0.000144 0.000142 -0.000002 0.000144 0.000142 -0.000002 19 20 21 22 23 1 C 0.000858 0.002648 -0.000136 -0.000114 0.000015 2 C -0.001106 -0.046724 0.000731 0.002594 -0.000398 3 C -0.046730 -0.001099 0.000738 0.002591 -0.000398 4 C 0.002647 0.000857 -0.000137 -0.000113 0.000015 5 H 0.000003 -0.000059 0.000001 0.000001 0.000000 6 H -0.000059 0.000003 0.000001 0.000001 0.000000 7 C -0.031236 0.219256 -0.053679 0.002395 0.002739 8 H 0.002535 -0.044325 0.005784 -0.000563 0.000197 9 C 0.219225 -0.031251 -0.053686 0.002404 0.002734 10 H -0.044323 0.002535 0.005781 -0.000562 0.000198 11 H 0.000921 -0.000068 -0.000360 0.000075 -0.000002 12 H -0.000068 0.000922 -0.000361 0.000075 -0.000002 13 C -0.002143 0.000940 0.000533 -0.000997 0.000144 14 H 0.010296 -0.000406 -0.000875 0.000132 0.000142 15 H 0.000185 -0.000018 0.000028 0.000003 -0.000002 16 C 0.000942 -0.002131 0.000535 -0.000999 0.000144 17 H -0.000406 0.010280 -0.000874 0.000132 0.000142 18 H -0.000019 0.000184 0.000028 0.000003 -0.000002 19 O 8.286437 -0.046042 0.254735 -0.052596 -0.034353 20 O -0.046042 8.286383 0.254740 -0.052585 -0.034357 21 C 0.254735 0.254740 4.660971 0.347662 0.371796 22 H -0.052596 -0.052585 0.347662 0.684198 -0.062507 23 H -0.034353 -0.034357 0.371796 -0.062507 0.604586 Mulliken charges: 1 1 C -0.118464 2 C -0.145213 3 C -0.145195 4 C -0.118453 5 H 0.131316 6 H 0.131317 7 C 0.127558 8 H 0.143025 9 C 0.127515 10 H 0.143040 11 H 0.129607 12 H 0.129604 13 C -0.278795 14 H 0.148173 15 H 0.140508 16 C -0.278807 17 H 0.148152 18 H 0.140515 19 O -0.519704 20 O -0.519682 21 C 0.206046 22 H 0.128770 23 H 0.149169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012852 2 C -0.015609 3 C -0.015589 4 C 0.012865 7 C 0.270582 9 C 0.270555 13 C 0.009886 16 C 0.009860 19 O -0.519704 20 O -0.519682 21 C 0.483985 Electronic spatial extent (au): = 1324.6959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3625 Y= 0.0001 Z= 0.1180 Tot= 1.3676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5412 YY= -66.7333 ZZ= -63.3259 XY= 0.0006 XZ= -2.0290 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3256 YY= -1.8665 ZZ= 1.5409 XY= 0.0006 XZ= -2.0290 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2985 YYY= 0.0044 ZZZ= -2.6966 XYY= 9.5745 XXY= -0.0054 XXZ= 1.7866 XZZ= -6.5527 YZZ= -0.0007 YYZ= -2.7131 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8218 YYYY= -450.9243 ZZZZ= -383.5081 XXXY= 0.0045 XXXZ= -15.5612 YYYX= 0.0029 YYYZ= -0.0006 ZZZX= 8.5309 ZZZY= 0.0047 XXYY= -233.9877 XXZZ= -209.4066 YYZZ= -136.5673 XXYZ= -0.0018 YYXZ= -4.0923 ZZXY= -0.0014 N-N= 6.751311615856D+02 E-N=-2.515427015326D+03 KE= 4.958035323588D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004554922 -0.001293657 0.002552662 2 6 0.002696303 0.001835458 -0.004860589 3 6 0.002723367 -0.001829278 -0.004837849 4 6 -0.004564737 0.001290537 0.002531996 5 1 0.006969240 -0.000386830 -0.003523833 6 1 0.006958283 0.000391035 -0.003541612 7 6 -0.012757269 0.007461450 0.002795538 8 1 0.006809041 -0.006266530 0.006246321 9 6 -0.012804256 -0.007466834 0.002819571 10 1 0.006823140 0.006251663 0.006240229 11 1 -0.000216207 0.008650419 -0.001001325 12 1 -0.000210722 -0.008649153 -0.001007028 13 6 -0.003385047 -0.007541786 0.007591587 14 1 0.005279643 0.001215374 -0.002945441 15 1 -0.003990261 0.000769030 -0.004258288 16 6 -0.003385403 0.007532209 0.007600154 17 1 0.005276344 -0.001207734 -0.002947629 18 1 -0.003991616 -0.000767067 -0.004264303 19 8 -0.003173422 0.013084034 0.004422079 20 8 -0.003189655 -0.013078382 0.004443342 21 6 0.018856560 0.000013016 -0.023586383 22 1 -0.007522361 -0.000002309 -0.000003664 23 1 0.001353957 -0.000004664 0.009534462 ------------------------------------------------------------------- Cartesian Forces: Max 0.023586383 RMS 0.006553769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013085050 RMS 0.003038592 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 --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08433 0.08737 0.09519 0.10108 0.10365 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20782 0.23748 0.24148 Eigenvalues --- 0.25430 0.25786 0.27144 0.27712 0.27808 Eigenvalues --- 0.29934 0.32905 0.32905 0.32940 0.32943 Eigenvalues --- 0.33158 0.33158 0.33287 0.33288 0.33747 Eigenvalues --- 0.33783 0.36135 0.36217 0.36217 0.36261 Eigenvalues --- 0.39150 0.39356 0.50943 RFO step: Lambda=-7.82764582D-03 EMin= 3.62589104D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02380424 RMS(Int)= 0.00060698 Iteration 2 RMS(Cart)= 0.00054705 RMS(Int)= 0.00029693 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86811 0.00118 0.00000 0.00197 0.00192 2.87003 R2 2.53609 -0.00451 0.00000 -0.01019 -0.01030 2.52579 R3 2.03744 0.00607 0.00000 0.01640 0.01640 2.05384 R4 2.93624 -0.00192 0.00000 -0.00698 -0.00686 2.92938 R5 2.09219 -0.00864 0.00000 -0.02565 -0.02565 2.06654 R6 2.93040 -0.00017 0.00000 0.00120 0.00112 2.93152 R7 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R8 2.93618 -0.00191 0.00000 -0.00696 -0.00685 2.92933 R9 2.09219 -0.00864 0.00000 -0.02565 -0.02565 2.06654 R10 2.93041 -0.00016 0.00000 0.00122 0.00114 2.93155 R11 2.03744 0.00607 0.00000 0.01640 0.01640 2.05384 R12 2.09156 -0.00849 0.00000 -0.02518 -0.02518 2.06638 R13 2.94329 -0.00464 0.00000 -0.01544 -0.01526 2.92803 R14 2.72829 -0.00482 0.00000 -0.01177 -0.01181 2.71648 R15 2.09152 -0.00848 0.00000 -0.02515 -0.02515 2.06638 R16 2.72847 -0.00484 0.00000 -0.01185 -0.01189 2.71658 R17 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R18 2.08549 -0.00562 0.00000 -0.01649 -0.01649 2.06900 R19 2.91808 0.00362 0.00000 0.01762 0.01739 2.93547 R20 2.08775 -0.00607 0.00000 -0.01789 -0.01789 2.06986 R21 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R22 2.71851 -0.01308 0.00000 -0.03318 -0.03304 2.68547 R23 2.71854 -0.01309 0.00000 -0.03319 -0.03305 2.68549 R24 2.07698 -0.00121 0.00000 -0.00349 -0.00349 2.07349 R25 2.07759 -0.00398 0.00000 -0.01154 -0.01154 2.06606 A1 1.99981 -0.00017 0.00000 -0.00582 -0.00588 1.99393 A2 2.08008 0.00511 0.00000 0.03286 0.03289 2.11297 A3 2.20318 -0.00492 0.00000 -0.02697 -0.02695 2.17624 A4 1.84540 0.00091 0.00000 0.01532 0.01534 1.86074 A5 1.97475 -0.00102 0.00000 -0.01280 -0.01277 1.96198 A6 1.87391 0.00149 0.00000 0.01244 0.01247 1.88638 A7 1.92779 -0.00021 0.00000 -0.01004 -0.01008 1.91772 A8 1.90744 -0.00101 0.00000 -0.00728 -0.00730 1.90014 A9 1.93134 -0.00011 0.00000 0.00323 0.00312 1.93446 A10 1.84554 0.00091 0.00000 0.01522 0.01524 1.86078 A11 1.97473 -0.00102 0.00000 -0.01279 -0.01276 1.96197 A12 1.87383 0.00150 0.00000 0.01253 0.01256 1.88639 A13 1.92786 -0.00021 0.00000 -0.01009 -0.01013 1.91773 A14 1.90735 -0.00101 0.00000 -0.00726 -0.00728 1.90007 A15 1.93131 -0.00011 0.00000 0.00327 0.00316 1.93447 A16 1.99982 -0.00018 0.00000 -0.00583 -0.00589 1.99394 A17 2.20317 -0.00492 0.00000 -0.02696 -0.02694 2.17623 A18 2.08008 0.00511 0.00000 0.03286 0.03288 2.11296 A19 1.95087 -0.00289 0.00000 -0.03687 -0.03828 1.91259 A20 1.91448 0.00027 0.00000 -0.00339 -0.00353 1.91095 A21 1.95092 0.00335 0.00000 0.03594 0.03584 1.98676 A22 1.99175 -0.00100 0.00000 -0.03062 -0.03174 1.96001 A23 1.81458 0.00221 0.00000 0.04220 0.04288 1.85746 A24 1.83643 -0.00156 0.00000 -0.00050 -0.00067 1.83576 A25 1.91455 0.00027 0.00000 -0.00342 -0.00356 1.91099 A26 1.95110 -0.00290 0.00000 -0.03697 -0.03838 1.91271 A27 1.95069 0.00336 0.00000 0.03603 0.03593 1.98662 A28 1.99173 -0.00099 0.00000 -0.03059 -0.03172 1.96001 A29 1.83638 -0.00156 0.00000 -0.00047 -0.00064 1.83574 A30 1.81455 0.00220 0.00000 0.04222 0.04290 1.85745 A31 1.90696 0.00013 0.00000 -0.00072 -0.00066 1.90630 A32 1.91162 -0.00082 0.00000 -0.01312 -0.01309 1.89853 A33 1.91978 -0.00145 0.00000 -0.01042 -0.01044 1.90935 A34 1.85903 -0.00024 0.00000 0.00185 0.00172 1.86075 A35 1.93617 0.00126 0.00000 0.01246 0.01236 1.94853 A36 1.92923 0.00113 0.00000 0.01001 0.00993 1.93916 A37 1.91981 -0.00144 0.00000 -0.01042 -0.01044 1.90938 A38 1.90697 0.00012 0.00000 -0.00072 -0.00066 1.90631 A39 1.91165 -0.00082 0.00000 -0.01317 -0.01314 1.89851 A40 1.93614 0.00126 0.00000 0.01251 0.01241 1.94855 A41 1.92923 0.00113 0.00000 0.01000 0.00992 1.93915 A42 1.85899 -0.00023 0.00000 0.00187 0.00173 1.86072 A43 1.91072 -0.00020 0.00000 -0.00802 -0.00776 1.90296 A44 1.91072 -0.00020 0.00000 -0.00802 -0.00776 1.90295 A45 1.87064 0.00351 0.00000 0.01810 0.01784 1.88849 A46 1.91191 0.00109 0.00000 0.00979 0.00964 1.92155 A47 1.87358 0.00158 0.00000 0.02215 0.02145 1.89504 A48 1.91192 0.00109 0.00000 0.00982 0.00967 1.92159 A49 1.87348 0.00158 0.00000 0.02219 0.02150 1.89498 A50 2.01660 -0.00805 0.00000 -0.07558 -0.07551 1.94109 D1 -1.03127 0.00088 0.00000 0.00317 0.00294 -1.02833 D2 3.13979 0.00112 0.00000 0.01284 0.01272 -3.13067 D3 1.00369 0.00087 0.00000 0.00820 0.00829 1.01198 D4 2.12545 0.00020 0.00000 -0.00140 -0.00162 2.12383 D5 0.01333 0.00044 0.00000 0.00826 0.00816 0.02149 D6 -2.12278 0.00019 0.00000 0.00363 0.00373 -2.11905 D7 0.00026 -0.00001 0.00000 -0.00032 -0.00032 -0.00006 D8 -3.12484 -0.00085 0.00000 -0.00574 -0.00553 -3.13037 D9 3.12547 0.00083 0.00000 0.00526 0.00505 3.13052 D10 0.00037 -0.00001 0.00000 -0.00016 -0.00016 0.00021 D11 -1.25062 0.00279 0.00000 0.07051 0.07002 -1.18060 D12 0.97667 -0.00051 0.00000 -0.00049 -0.00034 0.97633 D13 3.00669 -0.00026 0.00000 0.01824 0.01845 3.02514 D14 0.89170 0.00201 0.00000 0.05879 0.05824 0.94994 D15 3.11899 -0.00129 0.00000 -0.01220 -0.01213 3.10687 D16 -1.13417 -0.00105 0.00000 0.00652 0.00667 -1.12750 D17 3.02044 0.00107 0.00000 0.05156 0.05100 3.07144 D18 -1.03546 -0.00224 0.00000 -0.01944 -0.01936 -1.05482 D19 0.99456 -0.00199 0.00000 -0.00072 -0.00056 0.99400 D20 -0.95501 -0.00014 0.00000 -0.00557 -0.00571 -0.96072 D21 -3.08429 -0.00087 0.00000 -0.01397 -0.01400 -3.09829 D22 1.16872 -0.00019 0.00000 -0.00836 -0.00836 1.16036 D23 1.03874 0.00120 0.00000 0.01526 0.01518 1.05393 D24 -1.09053 0.00047 0.00000 0.00687 0.00689 -1.08364 D25 -3.12071 0.00115 0.00000 0.01248 0.01254 -3.10817 D26 -3.11784 0.00020 0.00000 0.00000 -0.00015 -3.11799 D27 1.03607 -0.00053 0.00000 -0.00839 -0.00844 1.02763 D28 -0.99411 0.00015 0.00000 -0.00278 -0.00280 -0.99690 D29 1.03084 -0.00086 0.00000 -0.00272 -0.00248 1.02836 D30 -2.12599 -0.00019 0.00000 0.00171 0.00193 -2.12406 D31 -3.14005 -0.00111 0.00000 -0.01251 -0.01239 3.13074 D32 -0.01370 -0.00044 0.00000 -0.00808 -0.00798 -0.02168 D33 -1.00405 -0.00085 0.00000 -0.00776 -0.00784 -1.01190 D34 2.12230 -0.00018 0.00000 -0.00333 -0.00343 2.11887 D35 -0.97641 0.00051 0.00000 0.00045 0.00031 -0.97610 D36 1.25108 -0.00279 0.00000 -0.07065 -0.07015 1.18093 D37 -3.00628 0.00026 0.00000 -0.01834 -0.01856 -3.02484 D38 -3.11883 0.00130 0.00000 0.01225 0.01217 -3.10666 D39 -0.89134 -0.00201 0.00000 -0.05884 -0.05828 -0.94963 D40 1.13448 0.00105 0.00000 -0.00654 -0.00669 1.12779 D41 1.03567 0.00224 0.00000 0.01946 0.01938 1.05505 D42 -3.02003 -0.00106 0.00000 -0.05163 -0.05107 -3.07110 D43 -0.99421 0.00199 0.00000 0.00067 0.00052 -0.99369 D44 3.08430 0.00087 0.00000 0.01393 0.01396 3.09827 D45 -1.16868 0.00019 0.00000 0.00833 0.00833 -1.16035 D46 0.95501 0.00015 0.00000 0.00559 0.00573 0.96074 D47 1.09046 -0.00048 0.00000 -0.00684 -0.00687 1.08359 D48 3.12066 -0.00115 0.00000 -0.01245 -0.01250 3.10816 D49 -1.03883 -0.00120 0.00000 -0.01518 -0.01510 -1.05393 D50 -1.03615 0.00053 0.00000 0.00845 0.00850 -1.02765 D51 0.99405 -0.00015 0.00000 0.00284 0.00286 0.99692 D52 3.11774 -0.00019 0.00000 0.00011 0.00026 3.11801 D53 -0.00013 0.00000 0.00000 -0.00003 -0.00003 -0.00016 D54 -2.20475 0.00443 0.00000 0.07600 0.07567 -2.12908 D55 2.10068 0.00322 0.00000 0.04059 0.04043 2.14111 D56 2.20415 -0.00443 0.00000 -0.07591 -0.07557 2.12858 D57 -0.00047 0.00000 0.00000 0.00013 0.00013 -0.00034 D58 -1.97822 -0.00121 0.00000 -0.03528 -0.03511 -2.01333 D59 -2.10120 -0.00322 0.00000 -0.04055 -0.04038 -2.14158 D60 1.97736 0.00122 0.00000 0.03549 0.03532 2.01268 D61 -0.00039 0.00000 0.00000 0.00008 0.00008 -0.00031 D62 -1.88060 -0.00143 0.00000 -0.01810 -0.01816 -1.89877 D63 2.29536 -0.00108 0.00000 -0.01869 -0.01952 2.27584 D64 0.19627 -0.00027 0.00000 -0.00333 -0.00320 0.19307 D65 1.88119 0.00143 0.00000 0.01799 0.01806 1.89924 D66 -0.19563 0.00027 0.00000 0.00321 0.00307 -0.19256 D67 -2.29466 0.00107 0.00000 0.01852 0.01935 -2.27531 D68 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D69 2.11191 0.00002 0.00000 0.00028 0.00020 2.11211 D70 -2.11317 0.00124 0.00000 0.01674 0.01678 -2.09639 D71 -2.11180 -0.00002 0.00000 -0.00039 -0.00031 -2.11211 D72 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D73 2.05816 0.00121 0.00000 0.01643 0.01654 2.07470 D74 2.11320 -0.00124 0.00000 -0.01681 -0.01685 2.09635 D75 -2.05812 -0.00121 0.00000 -0.01646 -0.01658 -2.07470 D76 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D77 0.32192 0.00048 0.00000 -0.00133 -0.00115 0.32077 D78 -1.75105 -0.00344 0.00000 -0.02883 -0.02895 -1.78000 D79 2.32997 0.00479 0.00000 0.04396 0.04440 2.37437 D80 -0.32219 -0.00048 0.00000 0.00139 0.00120 -0.32099 D81 1.75077 0.00344 0.00000 0.02886 0.02899 1.77976 D82 -2.33032 -0.00479 0.00000 -0.04387 -0.04431 -2.37463 Item Value Threshold Converged? Maximum Force 0.013085 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.133000 0.001800 NO RMS Displacement 0.023845 0.001200 NO Predicted change in Energy=-4.216912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021934 0.668715 -0.665017 2 6 0 0.793731 1.291969 -0.024944 3 6 0 0.793951 -1.291893 -0.026049 4 6 0 2.022027 -0.667877 -0.665626 5 1 0 2.818957 1.287504 -1.068859 6 1 0 2.819222 -1.286185 -1.069864 7 6 0 -0.431654 0.774998 -0.821294 8 1 0 -0.413230 1.190279 -1.832683 9 6 0 -0.431575 -0.774450 -0.821825 10 1 0 -0.413453 -1.189034 -1.833503 11 1 0 0.819927 -2.384833 -0.052417 12 1 0 0.819508 2.384937 -0.050365 13 6 0 0.697510 -0.777285 1.434240 14 1 0 -0.207665 -1.181540 1.900023 15 1 0 1.545435 -1.171691 2.003628 16 6 0 0.697357 0.776097 1.434884 17 1 0 -0.207886 1.179802 1.901022 18 1 0 1.545198 1.170185 2.004618 19 8 0 -1.695921 -1.151147 -0.250785 20 8 0 -1.696164 1.151180 -0.250418 21 6 0 -2.312381 -0.000145 0.310166 22 1 0 -2.189668 -0.000333 1.400526 23 1 0 -3.369444 -0.000177 0.030978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518757 0.000000 3 C 2.400043 2.583862 0.000000 4 C 1.336592 2.400037 1.518757 0.000000 5 H 1.086845 2.278446 3.441132 2.149700 0.000000 6 H 2.149698 3.441126 2.278443 1.086846 2.573689 7 C 2.460856 1.550161 2.531118 2.850731 3.300063 8 H 2.750544 2.176008 3.298846 3.277993 3.322636 9 C 2.850793 2.531102 1.550136 2.460877 3.857283 10 H 3.278369 3.299023 2.176073 2.750837 4.143235 11 H 3.338301 3.676998 1.093566 2.183805 4.302945 12 H 2.183813 1.093567 3.676999 3.338303 2.497895 13 C 2.872611 2.533829 1.551311 2.485106 3.876776 14 H 3.869623 3.290370 2.173745 3.437721 4.906208 15 H 3.276555 3.278687 2.167664 2.757877 4.136384 16 C 2.485079 1.551293 2.533819 2.872621 3.321363 17 H 3.437712 2.173744 3.290373 3.869639 4.241882 18 H 2.757843 2.167639 3.278690 3.276589 3.329037 19 O 4.160040 3.495451 2.503952 3.772105 5.196189 20 O 3.772123 2.504043 3.495657 4.160085 4.590723 21 C 4.492732 3.380796 3.380969 4.492785 5.467209 22 H 4.738321 3.550025 3.550385 4.738457 5.730856 23 H 5.477115 4.359449 4.359546 5.477138 6.415923 6 7 8 9 10 6 H 0.000000 7 C 3.857260 0.000000 8 H 4.142886 1.093483 0.000000 9 C 3.300163 1.549448 2.209599 0.000000 10 H 3.323066 2.209596 2.379312 1.093480 0.000000 11 H 2.497880 3.484560 4.179886 2.179812 2.474557 12 H 4.302948 2.179826 2.474572 3.484549 4.180076 13 C 3.321321 2.961761 3.972132 2.522830 3.475906 14 H 4.241842 3.359133 4.427287 2.761216 3.739200 15 H 3.328963 3.959629 4.912489 3.471247 4.308261 16 C 3.876735 2.522897 3.475909 2.961658 3.972152 17 H 4.906183 2.761330 3.739362 3.359023 4.427224 18 H 4.136342 3.471296 4.308216 3.959548 4.912575 19 O 4.590821 2.373580 3.103219 1.437553 2.037438 20 O 5.196243 1.437497 2.037403 2.373551 3.102919 21 C 5.467332 2.327699 3.100917 2.327742 3.100757 22 H 5.731075 2.937386 3.876459 2.937515 3.876453 23 H 6.416015 3.155610 3.691832 3.155606 3.691551 11 12 13 14 15 11 H 0.000000 12 H 4.769770 0.000000 13 C 2.193022 3.495508 0.000000 14 H 2.513141 4.192714 1.095317 0.000000 15 H 2.495074 4.170786 1.094868 1.756186 0.000000 16 C 3.495506 2.193000 1.553382 2.206300 2.199224 17 H 4.192725 2.513125 2.206313 2.361342 2.934993 18 H 4.170799 2.495036 2.199214 2.934975 2.341876 19 O 2.809061 4.344126 2.950863 2.615683 3.948314 20 O 4.344342 2.809053 3.505243 3.504512 4.580875 21 C 3.953423 3.953141 3.305591 2.890184 4.372994 22 H 4.105429 4.104843 2.990082 2.360738 3.960658 23 H 4.821242 4.821069 4.371860 3.858211 5.424005 16 17 18 19 20 16 C 0.000000 17 H 1.095320 0.000000 18 H 1.094868 1.756169 0.000000 19 O 3.504786 3.503975 4.580422 0.000000 20 O 2.951249 2.616196 3.948667 2.302327 0.000000 21 C 3.305459 2.889982 4.372842 1.421089 1.421101 22 H 2.989806 2.360228 3.960337 2.072435 2.072473 23 H 4.371776 3.858091 5.423902 2.050561 2.050531 21 22 23 21 C 0.000000 22 H 1.097243 0.000000 23 H 1.093311 1.807632 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 2.027606 0.668688 -0.668074 2 6 0 0.799411 1.291958 -0.028001 3 6 0 0.799596 -1.291904 -0.029106 4 6 0 2.027681 -0.667904 -0.668683 5 1 0 2.824637 1.287466 -1.071916 6 1 0 2.824867 -1.286223 -1.072921 7 6 0 -0.425980 0.775004 -0.824352 8 1 0 -0.407550 1.190285 -1.835740 9 6 0 -0.425922 -0.774443 -0.824883 10 1 0 -0.407807 -1.189027 -1.836560 11 1 0 0.825558 -2.384844 -0.055474 12 1 0 0.825204 2.384926 -0.053422 13 6 0 0.703163 -0.777294 1.431183 14 1 0 -0.202018 -1.181537 1.896965 15 1 0 1.551082 -1.171712 2.000571 16 6 0 0.703031 0.776088 1.431827 17 1 0 -0.202207 1.179805 1.897965 18 1 0 1.550877 1.170164 2.001561 19 8 0 -1.690273 -1.151123 -0.253842 20 8 0 -1.690485 1.151204 -0.253475 21 6 0 -2.306717 -0.000113 0.307109 22 1 0 -2.184005 -0.000302 1.397469 23 1 0 -3.363781 -0.000130 0.027921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131787 1.1749784 1.0760924 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8610944716 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Exo\Exo product minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000141 0.000008 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501655 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0093 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 -0.002335764 0.003875322 0.000501903 2 6 0.000830599 0.000370377 -0.001061005 3 6 0.000835561 -0.000367364 -0.001055779 4 6 -0.002326010 -0.003875564 0.000514605 5 1 0.000593683 -0.000879572 -0.000150264 6 1 0.000589386 0.000879742 -0.000157327 7 6 -0.004562479 0.002791411 0.001419163 8 1 0.000657852 -0.000473679 -0.000636145 9 6 -0.004591407 -0.002798070 0.001428606 10 1 0.000664408 0.000471348 -0.000636832 11 1 -0.000144415 -0.000326466 0.000212487 12 1 -0.000143949 0.000326041 0.000211098 13 6 0.000470947 -0.000842643 0.001463972 14 1 -0.000183159 0.000444136 -0.000573953 15 1 0.000096615 0.000523511 0.000121200 16 6 0.000470927 0.000841259 0.001473845 17 1 -0.000183237 -0.000445095 -0.000574930 18 1 0.000096556 -0.000523014 0.000121500 19 8 0.002390593 0.005045604 0.000418631 20 8 0.002378163 -0.005042550 0.000436439 21 6 0.008428090 0.000006153 -0.007953209 22 1 -0.001890226 0.000000547 0.002513892 23 1 -0.002142734 -0.000001434 0.001962103 ------------------------------------------------------------------- Cartesian Forces: Max 0.008428090 RMS 0.002202770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005110608 RMS 0.000930701 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6753D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01260 0.01607 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04916 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08428 0.08831 0.09160 0.10045 0.10241 Eigenvalues --- 0.11749 0.12067 0.12162 0.15552 0.15994 Eigenvalues --- 0.16328 0.19021 0.20795 0.23702 0.24190 Eigenvalues --- 0.25245 0.25776 0.27139 0.27760 0.27794 Eigenvalues --- 0.29957 0.32053 0.32905 0.32924 0.32942 Eigenvalues --- 0.33109 0.33158 0.33250 0.33287 0.33748 Eigenvalues --- 0.34370 0.35005 0.36132 0.36217 0.36266 Eigenvalues --- 0.39357 0.39453 0.51661 RFO step: Lambda=-5.91817902D-04 EMin= 3.65433916D-03 Quartic linear search produced a step of 0.10675. Iteration 1 RMS(Cart)= 0.00892834 RMS(Int)= 0.00009056 Iteration 2 RMS(Cart)= 0.00007457 RMS(Int)= 0.00004042 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87003 -0.00170 0.00021 -0.00624 -0.00604 2.86400 R2 2.52579 0.00265 -0.00110 0.00541 0.00431 2.53010 R3 2.05384 -0.00001 0.00175 -0.00055 0.00121 2.05505 R4 2.92938 -0.00014 -0.00073 -0.00006 -0.00078 2.92860 R5 2.06654 0.00032 -0.00274 0.00188 -0.00086 2.06569 R6 2.93152 0.00116 0.00012 0.00438 0.00448 2.93600 R7 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R8 2.92933 -0.00013 -0.00073 -0.00003 -0.00075 2.92859 R9 2.06654 0.00032 -0.00274 0.00188 -0.00086 2.06568 R10 2.93155 0.00115 0.00012 0.00435 0.00446 2.93601 R11 2.05384 -0.00001 0.00175 -0.00055 0.00120 2.05505 R12 2.06638 0.00042 -0.00269 0.00221 -0.00048 2.06590 R13 2.92803 0.00058 -0.00163 0.00646 0.00483 2.93286 R14 2.71648 -0.00509 -0.00126 -0.01354 -0.01482 2.70166 R15 2.06638 0.00042 -0.00268 0.00221 -0.00047 2.06591 R16 2.71658 -0.00511 -0.00127 -0.01360 -0.01488 2.70170 R17 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R18 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R19 2.93547 0.00055 0.00186 0.00089 0.00271 2.93818 R20 2.06986 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R21 2.06900 -0.00005 -0.00176 0.00036 -0.00140 2.06760 R22 2.68547 -0.00402 -0.00353 -0.01163 -0.01512 2.67035 R23 2.68549 -0.00402 -0.00353 -0.01165 -0.01514 2.67035 R24 2.07349 0.00229 -0.00037 0.00759 0.00722 2.08070 R25 2.06606 0.00157 -0.00123 0.00551 0.00428 2.07034 A1 1.99393 0.00013 -0.00063 0.00297 0.00234 1.99626 A2 2.11297 0.00102 0.00351 0.00495 0.00846 2.12143 A3 2.17624 -0.00116 -0.00288 -0.00799 -0.01087 2.16537 A4 1.86074 -0.00064 0.00164 -0.00656 -0.00493 1.85581 A5 1.96198 0.00033 -0.00136 0.00449 0.00313 1.96512 A6 1.88638 0.00004 0.00133 -0.00064 0.00069 1.88707 A7 1.91772 0.00023 -0.00108 0.00239 0.00132 1.91904 A8 1.90014 0.00007 -0.00078 0.00004 -0.00073 1.89941 A9 1.93446 -0.00006 0.00033 -0.00010 0.00021 1.93467 A10 1.86078 -0.00064 0.00163 -0.00656 -0.00494 1.85584 A11 1.96197 0.00033 -0.00136 0.00450 0.00314 1.96511 A12 1.88639 0.00004 0.00134 -0.00066 0.00068 1.88707 A13 1.91773 0.00023 -0.00108 0.00240 0.00132 1.91905 A14 1.90007 0.00007 -0.00078 0.00007 -0.00070 1.89937 A15 1.93447 -0.00006 0.00034 -0.00011 0.00021 1.93467 A16 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A17 2.17623 -0.00116 -0.00288 -0.00798 -0.01086 2.16537 A18 2.11296 0.00102 0.00351 0.00495 0.00846 2.12142 A19 1.91259 0.00002 -0.00409 0.00253 -0.00173 1.91087 A20 1.91095 0.00027 -0.00038 0.00171 0.00132 1.91227 A21 1.98676 -0.00027 0.00383 -0.00716 -0.00334 1.98342 A22 1.96001 -0.00020 -0.00339 -0.00305 -0.00655 1.95346 A23 1.85746 0.00069 0.00458 0.00819 0.01285 1.87031 A24 1.83576 -0.00053 -0.00007 -0.00253 -0.00265 1.83311 A25 1.91099 0.00026 -0.00038 0.00169 0.00130 1.91229 A26 1.91271 0.00002 -0.00410 0.00248 -0.00179 1.91093 A27 1.98662 -0.00027 0.00384 -0.00712 -0.00328 1.98334 A28 1.96001 -0.00020 -0.00339 -0.00305 -0.00654 1.95347 A29 1.83574 -0.00052 -0.00007 -0.00253 -0.00264 1.83310 A30 1.85745 0.00069 0.00458 0.00821 0.01288 1.87032 A31 1.90630 -0.00026 -0.00007 -0.00454 -0.00461 1.90169 A32 1.89853 0.00036 -0.00140 0.00606 0.00467 1.90320 A33 1.90935 0.00012 -0.00111 0.00218 0.00107 1.91041 A34 1.86075 0.00028 0.00018 0.00472 0.00490 1.86565 A35 1.94853 -0.00018 0.00132 -0.00536 -0.00406 1.94448 A36 1.93916 -0.00030 0.00106 -0.00284 -0.00179 1.93737 A37 1.90938 0.00011 -0.00111 0.00217 0.00105 1.91043 A38 1.90631 -0.00025 -0.00007 -0.00454 -0.00461 1.90170 A39 1.89851 0.00036 -0.00140 0.00608 0.00468 1.90320 A40 1.94855 -0.00018 0.00133 -0.00538 -0.00407 1.94448 A41 1.93915 -0.00030 0.00106 -0.00282 -0.00178 1.93737 A42 1.86072 0.00028 0.00018 0.00473 0.00490 1.86562 A43 1.90296 -0.00003 -0.00083 -0.00118 -0.00197 1.90099 A44 1.90295 -0.00003 -0.00083 -0.00118 -0.00197 1.90098 A45 1.88849 0.00106 0.00190 0.00313 0.00497 1.89346 A46 1.92155 0.00034 0.00103 0.00509 0.00606 1.92761 A47 1.89504 0.00030 0.00229 0.00482 0.00697 1.90201 A48 1.92159 0.00034 0.00103 0.00507 0.00605 1.92764 A49 1.89498 0.00030 0.00229 0.00483 0.00698 1.90196 A50 1.94109 -0.00226 -0.00806 -0.02231 -0.03035 1.91074 D1 -1.02833 -0.00004 0.00031 -0.00070 -0.00043 -1.02876 D2 -3.13067 -0.00010 0.00136 -0.00201 -0.00067 -3.13134 D3 1.01198 -0.00027 0.00088 -0.00437 -0.00348 1.00850 D4 2.12383 0.00013 -0.00017 0.00559 0.00541 2.12923 D5 0.02149 0.00006 0.00087 0.00429 0.00517 0.02666 D6 -2.11905 -0.00010 0.00040 0.00193 0.00236 -2.11669 D7 -0.00006 0.00000 -0.00003 0.00010 0.00007 0.00001 D8 -3.13037 0.00015 -0.00059 0.00629 0.00568 -3.12469 D9 3.13052 -0.00016 0.00054 -0.00636 -0.00580 3.12473 D10 0.00021 0.00000 -0.00002 -0.00017 -0.00018 0.00003 D11 -1.18060 0.00014 0.00747 0.00044 0.00786 -1.17274 D12 0.97633 0.00008 -0.00004 -0.00057 -0.00058 0.97575 D13 3.02514 -0.00057 0.00197 -0.00709 -0.00511 3.02004 D14 0.94994 0.00029 0.00622 0.00324 0.00939 0.95933 D15 3.10687 0.00023 -0.00129 0.00223 0.00095 3.10782 D16 -1.12750 -0.00043 0.00071 -0.00429 -0.00358 -1.13108 D17 3.07144 0.00040 0.00544 0.00464 0.01001 3.08146 D18 -1.05482 0.00034 -0.00207 0.00363 0.00157 -1.05324 D19 0.99400 -0.00031 -0.00006 -0.00289 -0.00296 0.99105 D20 -0.96072 0.00027 -0.00061 0.00465 0.00403 -0.95669 D21 -3.09829 0.00058 -0.00149 0.01282 0.01132 -3.08697 D22 1.16036 0.00019 -0.00089 0.00631 0.00542 1.16578 D23 1.05393 -0.00043 0.00162 -0.00340 -0.00179 1.05214 D24 -1.08364 -0.00012 0.00074 0.00477 0.00550 -1.07814 D25 -3.10817 -0.00051 0.00134 -0.00175 -0.00040 -3.10857 D26 -3.11799 -0.00013 -0.00002 -0.00047 -0.00050 -3.11848 D27 1.02763 0.00018 -0.00090 0.00770 0.00679 1.03442 D28 -0.99690 -0.00021 -0.00030 0.00119 0.00090 -0.99601 D29 1.02836 0.00004 -0.00026 0.00059 0.00036 1.02872 D30 -2.12406 -0.00012 0.00021 -0.00545 -0.00523 -2.12929 D31 3.13074 0.00010 -0.00132 0.00190 0.00059 3.13133 D32 -0.02168 -0.00006 -0.00085 -0.00414 -0.00500 -0.02669 D33 -1.01190 0.00027 -0.00084 0.00423 0.00339 -1.00851 D34 2.11887 0.00011 -0.00037 -0.00181 -0.00221 2.11666 D35 -0.97610 -0.00008 0.00003 0.00046 0.00047 -0.97563 D36 1.18093 -0.00014 -0.00749 -0.00059 -0.00803 1.17291 D37 -3.02484 0.00057 -0.00198 0.00696 0.00497 -3.01987 D38 -3.10666 -0.00023 0.00130 -0.00235 -0.00106 -3.10772 D39 -0.94963 -0.00029 -0.00622 -0.00340 -0.00956 -0.95918 D40 1.12779 0.00043 -0.00071 0.00416 0.00344 1.13123 D41 1.05505 -0.00034 0.00207 -0.00375 -0.00169 1.05336 D42 -3.07110 -0.00040 -0.00545 -0.00480 -0.01018 -3.08129 D43 -0.99369 0.00031 0.00006 0.00275 0.00281 -0.99088 D44 3.09827 -0.00058 0.00149 -0.01281 -0.01131 3.08696 D45 -1.16035 -0.00019 0.00089 -0.00631 -0.00542 -1.16577 D46 0.96074 -0.00027 0.00061 -0.00467 -0.00405 0.95669 D47 1.08359 0.00012 -0.00073 -0.00475 -0.00548 1.07811 D48 3.10816 0.00051 -0.00133 0.00175 0.00040 3.10857 D49 -1.05393 0.00043 -0.00161 0.00338 0.00178 -1.05215 D50 -1.02765 -0.00018 0.00091 -0.00770 -0.00679 -1.03444 D51 0.99692 0.00021 0.00031 -0.00120 -0.00090 0.99601 D52 3.11801 0.00013 0.00003 0.00043 0.00047 3.11848 D53 -0.00016 0.00000 0.00000 0.00009 0.00009 -0.00007 D54 -2.12908 -0.00008 0.00808 -0.00221 0.00583 -2.12325 D55 2.14111 -0.00049 0.00432 -0.00899 -0.00469 2.13642 D56 2.12858 0.00008 -0.00807 0.00246 -0.00557 2.12301 D57 -0.00034 0.00000 0.00001 0.00016 0.00018 -0.00017 D58 -2.01333 -0.00041 -0.00375 -0.00662 -0.01034 -2.02368 D59 -2.14158 0.00049 -0.00431 0.00921 0.00492 -2.13666 D60 2.01268 0.00041 0.00377 0.00691 0.01066 2.02334 D61 -0.00031 0.00000 0.00001 0.00014 0.00014 -0.00017 D62 -1.89877 0.00016 -0.00194 0.01010 0.00812 -1.89064 D63 2.27584 -0.00018 -0.00208 0.00563 0.00343 2.27927 D64 0.19307 -0.00002 -0.00034 0.00646 0.00611 0.19919 D65 1.89924 -0.00016 0.00193 -0.01031 -0.00835 1.89089 D66 -0.19256 0.00002 0.00033 -0.00669 -0.00635 -0.19891 D67 -2.27531 0.00018 0.00207 -0.00587 -0.00368 -2.27899 D68 -0.00003 0.00000 -0.00001 0.00003 0.00002 0.00000 D69 2.11211 -0.00036 0.00002 -0.00770 -0.00768 2.10443 D70 -2.09639 -0.00033 0.00179 -0.00716 -0.00536 -2.10176 D71 -2.11211 0.00036 -0.00003 0.00774 0.00771 -2.10440 D72 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D73 2.07470 0.00003 0.00177 0.00054 0.00232 2.07702 D74 2.09635 0.00033 -0.00180 0.00720 0.00540 2.10175 D75 -2.07470 -0.00003 -0.00177 -0.00053 -0.00231 -2.07701 D76 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 0.32077 0.00026 -0.00012 0.01218 0.01211 0.33288 D78 -1.78000 -0.00102 -0.00309 0.00103 -0.00210 -1.78210 D79 2.37437 0.00137 0.00474 0.02230 0.02713 2.40150 D80 -0.32099 -0.00026 0.00013 -0.01209 -0.01201 -0.33299 D81 1.77976 0.00102 0.00309 -0.00093 0.00221 1.78197 D82 -2.37463 -0.00137 -0.00473 -0.02220 -0.02702 -2.40165 Item Value Threshold Converged? Maximum Force 0.005111 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059516 0.001800 NO RMS Displacement 0.008943 0.001200 NO Predicted change in Energy=-3.412110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014080 0.669836 -0.666068 2 6 0 0.790693 1.295031 -0.026237 3 6 0 0.790879 -1.294937 -0.027300 4 6 0 2.014176 -0.669037 -0.666613 5 1 0 2.819300 1.279216 -1.069670 6 1 0 2.819495 -1.277973 -1.070690 7 6 0 -0.431915 0.776291 -0.824899 8 1 0 -0.405329 1.184875 -1.838556 9 6 0 -0.431830 -0.775712 -0.825476 10 1 0 -0.405367 -1.183543 -1.839442 11 1 0 0.816314 -2.387459 -0.052691 12 1 0 0.815965 2.387578 -0.050726 13 6 0 0.691629 -0.777970 1.434475 14 1 0 -0.218451 -1.177635 1.891853 15 1 0 1.535414 -1.170300 2.009986 16 6 0 0.691518 0.776846 1.435106 17 1 0 -0.218612 1.176010 1.892831 18 1 0 1.535240 1.168832 2.010945 19 8 0 -1.688816 -1.146722 -0.254229 20 8 0 -1.689015 1.146745 -0.253600 21 6 0 -2.291735 -0.000197 0.310384 22 1 0 -2.169023 -0.000505 1.404586 23 1 0 -3.358893 -0.000194 0.062472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515562 0.000000 3 C 2.400953 2.589968 0.000000 4 C 1.338873 2.400950 1.515562 0.000000 5 H 1.087483 2.281283 3.439083 2.146246 0.000000 6 H 2.146246 3.439080 2.281279 1.087483 2.557190 7 C 2.453457 1.549749 2.534043 2.845592 3.298977 8 H 2.737432 2.174191 3.295608 3.265647 3.316372 9 C 2.845610 2.534033 1.549741 2.453480 3.853857 10 H 3.265814 3.295695 2.174229 2.737597 4.129917 11 H 3.340348 3.682674 1.093113 2.182830 4.300082 12 H 2.182834 1.093114 3.682675 3.340348 2.506006 13 C 2.873551 2.537878 1.553670 2.485069 3.876821 14 H 3.865268 3.288087 2.171555 3.433518 4.902517 15 H 3.282755 3.283088 2.172648 2.764898 4.139175 16 C 2.485067 1.553665 2.537871 2.873540 3.324717 17 H 3.433524 2.171562 3.288092 3.865268 4.244523 18 H 2.764902 2.172645 3.283088 3.282752 3.339339 19 O 4.144988 3.487421 2.494464 3.756380 5.183940 20 O 3.756392 2.494521 3.487534 4.145030 4.583495 21 C 4.465697 3.360401 3.360490 4.465730 5.446479 22 H 4.715433 3.533495 3.533676 4.715502 5.713405 23 H 5.463382 4.347935 4.347990 5.463405 6.410047 6 7 8 9 10 6 H 0.000000 7 C 3.853840 0.000000 8 H 4.129738 1.093229 0.000000 9 C 3.299017 1.552004 2.207020 0.000000 10 H 3.316570 2.207024 2.368418 1.093231 0.000000 11 H 2.505995 3.487649 4.176517 2.180089 2.476772 12 H 4.300085 2.180091 2.476771 3.487641 4.176610 13 C 3.324706 2.963587 3.970996 2.523796 3.476554 14 H 4.244507 3.353228 4.419539 2.755168 3.735979 15 H 3.339315 3.961839 4.911681 3.473556 4.311021 16 C 3.876801 2.523831 3.476554 2.963542 3.971014 17 H 4.902508 2.755236 3.736066 3.353189 4.419529 18 H 4.139160 3.473585 4.311000 3.961805 4.911731 19 O 4.583525 2.367160 3.097382 1.429680 2.039975 20 O 5.183972 1.429657 2.039949 2.367150 3.097239 21 C 5.446536 2.313165 3.095298 2.313190 3.095229 22 H 5.713513 2.931136 3.877333 2.931205 3.877342 23 H 6.410090 3.155559 3.706998 3.155563 3.706873 11 12 13 14 15 11 H 0.000000 12 H 4.775038 0.000000 13 C 2.194918 3.498854 0.000000 14 H 2.513098 4.189794 1.094154 0.000000 15 H 2.500643 4.174043 1.094124 1.757854 0.000000 16 C 3.498849 2.194913 1.554816 2.203782 2.198641 17 H 4.189802 2.513098 2.203785 2.353646 2.931809 18 H 4.174045 2.500637 2.198643 2.931811 2.339131 19 O 2.802806 4.336660 2.941805 2.601652 3.939908 20 O 4.336777 2.802812 3.495939 3.488305 4.570499 21 C 3.935837 3.935693 3.281612 2.861104 4.347971 22 H 4.090653 4.090358 2.964570 2.329763 3.931638 23 H 4.810888 4.810791 4.346729 3.820389 5.395942 16 17 18 19 20 16 C 0.000000 17 H 1.094157 0.000000 18 H 1.094125 1.757839 0.000000 19 O 3.495705 3.488044 4.570266 0.000000 20 O 2.942022 2.601943 3.940110 2.293467 0.000000 21 C 3.281554 2.861021 4.347905 1.413088 1.413091 22 H 2.964439 2.329522 3.931485 2.072698 2.072720 23 H 4.346693 3.820344 5.395896 2.050362 2.050332 21 22 23 21 C 0.000000 22 H 1.101062 0.000000 23 H 1.095575 1.793616 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 2.020066 0.669601 -0.665925 2 6 0 0.796030 1.294998 -0.027536 3 6 0 0.796129 -1.294970 -0.027950 4 6 0 2.020119 -0.669272 -0.666135 5 1 0 2.825731 1.278853 -1.068834 6 1 0 2.825841 -1.278336 -1.069213 7 6 0 -0.425756 0.776099 -0.827352 8 1 0 -0.398092 1.184428 -1.841083 9 6 0 -0.425723 -0.775905 -0.827541 10 1 0 -0.398209 -1.183991 -1.841376 11 1 0 0.821554 -2.387500 -0.053042 12 1 0 0.821365 2.387538 -0.052272 13 6 0 0.695362 -0.777634 1.433590 14 1 0 -0.215212 -1.177155 1.890112 15 1 0 1.538527 -1.169848 2.010085 16 6 0 0.695302 0.777182 1.433832 17 1 0 -0.215295 1.176491 1.890500 18 1 0 1.538431 1.169283 2.010458 19 8 0 -1.683321 -1.146730 -0.257521 20 8 0 -1.683444 1.146738 -0.257466 21 6 0 -2.286795 -0.000043 0.306171 22 1 0 -2.165231 -0.000081 1.400501 23 1 0 -3.353691 -0.000066 0.057139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115876 1.1830135 1.0837225 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1208301641 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Exo\Exo product minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 0.000696 0.000010 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850556 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027802 0.001065968 0.000234701 2 6 0.001107442 -0.000594307 -0.000414128 3 6 0.001110853 0.000596397 -0.000412025 4 6 0.000027156 -0.001066422 0.000232566 5 1 -0.000188033 -0.000434695 0.000045664 6 1 -0.000188475 0.000434833 0.000044709 7 6 -0.000799714 0.001272501 0.000976247 8 1 -0.000136614 0.000281320 -0.000622697 9 6 -0.000811818 -0.001275913 0.000982355 10 1 -0.000134132 -0.000281434 -0.000621364 11 1 -0.000149163 -0.000603443 0.000172541 12 1 -0.000148791 0.000603071 0.000172568 13 6 0.000143196 0.000263514 -0.000117636 14 1 -0.000333625 -0.000114555 0.000194814 15 1 0.000316137 0.000006821 0.000060697 16 6 0.000141289 -0.000262301 -0.000113982 17 1 -0.000333512 0.000113791 0.000193430 18 1 0.000316646 -0.000007381 0.000059939 19 8 0.000551360 0.001253291 -0.000665482 20 8 0.000549208 -0.001251936 -0.000655967 21 6 -0.000275034 0.000002157 -0.000578685 22 1 0.000038521 0.000000471 0.000822455 23 1 -0.000830699 -0.000001746 0.000009279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275913 RMS 0.000561376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835327 RMS 0.000281368 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 8.4853D-01 2.5507D-01 Trust test= 1.02D+00 RLast= 8.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01278 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05201 0.05205 0.05544 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08454 0.08766 0.08870 0.10195 0.10269 Eigenvalues --- 0.11830 0.12032 0.12238 0.14977 0.15985 Eigenvalues --- 0.16309 0.19024 0.20781 0.23679 0.24184 Eigenvalues --- 0.25476 0.25785 0.27276 0.27766 0.27806 Eigenvalues --- 0.30070 0.32620 0.32905 0.32940 0.32942 Eigenvalues --- 0.33111 0.33158 0.33254 0.33287 0.33743 Eigenvalues --- 0.34292 0.35730 0.36095 0.36217 0.36759 Eigenvalues --- 0.38173 0.39337 0.51235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.62956382D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02945 -0.02945 Iteration 1 RMS(Cart)= 0.00478905 RMS(Int)= 0.00000756 Iteration 2 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86400 -0.00029 -0.00018 -0.00109 -0.00127 2.86273 R2 2.53010 0.00053 0.00013 0.00127 0.00140 2.53150 R3 2.05505 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R4 2.92860 0.00082 -0.00002 0.00293 0.00291 2.93151 R5 2.06569 0.00060 -0.00003 0.00159 0.00156 2.06725 R6 2.93600 0.00016 0.00013 0.00072 0.00085 2.93685 R7 2.86400 -0.00029 -0.00018 -0.00109 -0.00127 2.86272 R8 2.92859 0.00082 -0.00002 0.00294 0.00292 2.93151 R9 2.06568 0.00060 -0.00003 0.00159 0.00156 2.06725 R10 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R11 2.05505 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R12 2.06590 0.00068 -0.00001 0.00187 0.00185 2.06776 R13 2.93286 0.00083 0.00014 0.00308 0.00322 2.93608 R14 2.70166 -0.00041 -0.00044 -0.00191 -0.00235 2.69931 R15 2.06591 0.00068 -0.00001 0.00187 0.00185 2.06776 R16 2.70170 -0.00042 -0.00044 -0.00193 -0.00237 2.69933 R17 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R18 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R19 2.93818 -0.00005 0.00008 -0.00018 -0.00010 2.93808 R20 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06857 R21 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06818 R22 2.67035 -0.00015 -0.00045 -0.00137 -0.00181 2.66853 R23 2.67035 -0.00015 -0.00045 -0.00137 -0.00182 2.66854 R24 2.08070 0.00082 0.00021 0.00280 0.00301 2.08372 R25 2.07034 0.00081 0.00013 0.00255 0.00268 2.07302 A1 1.99626 0.00005 0.00007 0.00037 0.00044 1.99671 A2 2.12143 0.00024 0.00025 0.00222 0.00247 2.12390 A3 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A4 1.85581 0.00005 -0.00015 0.00012 -0.00002 1.85579 A5 1.96512 0.00014 0.00009 0.00200 0.00209 1.96721 A6 1.88707 -0.00025 0.00002 -0.00167 -0.00165 1.88543 A7 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A8 1.89941 0.00021 -0.00002 0.00137 0.00134 1.90075 A9 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A10 1.85584 0.00005 -0.00015 0.00010 -0.00004 1.85580 A11 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A12 1.88707 -0.00025 0.00002 -0.00166 -0.00164 1.88543 A13 1.91905 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A14 1.89937 0.00021 -0.00002 0.00138 0.00136 1.90074 A15 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A16 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A17 2.16537 -0.00029 -0.00032 -0.00258 -0.00290 2.16247 A18 2.12142 0.00024 0.00025 0.00223 0.00247 2.12390 A19 1.91087 -0.00011 -0.00005 -0.00088 -0.00093 1.90994 A20 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A21 1.98342 0.00070 -0.00010 0.00574 0.00564 1.98907 A22 1.95346 0.00017 -0.00019 -0.00116 -0.00136 1.95210 A23 1.87031 -0.00019 0.00038 -0.00148 -0.00111 1.86920 A24 1.83311 -0.00041 -0.00008 -0.00173 -0.00181 1.83130 A25 1.91229 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A26 1.91093 -0.00011 -0.00005 -0.00091 -0.00096 1.90996 A27 1.98334 0.00070 -0.00010 0.00578 0.00569 1.98903 A28 1.95347 0.00017 -0.00019 -0.00117 -0.00136 1.95210 A29 1.83310 -0.00041 -0.00008 -0.00172 -0.00180 1.83131 A30 1.87032 -0.00020 0.00038 -0.00149 -0.00111 1.86921 A31 1.90169 0.00003 -0.00014 0.00081 0.00067 1.90236 A32 1.90320 -0.00006 0.00014 -0.00098 -0.00084 1.90236 A33 1.91041 0.00009 0.00003 0.00037 0.00040 1.91081 A34 1.86565 0.00006 0.00014 0.00102 0.00116 1.86681 A35 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A36 1.93737 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A37 1.91043 0.00009 0.00003 0.00036 0.00039 1.91081 A38 1.90170 0.00003 -0.00014 0.00080 0.00067 1.90237 A39 1.90320 -0.00006 0.00014 -0.00098 -0.00084 1.90236 A40 1.94448 -0.00007 -0.00012 0.00032 0.00020 1.94467 A41 1.93737 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A42 1.86562 0.00006 0.00014 0.00103 0.00118 1.86679 A43 1.90099 0.00084 -0.00006 0.00364 0.00358 1.90457 A44 1.90098 0.00083 -0.00006 0.00365 0.00359 1.90457 A45 1.89346 -0.00081 0.00015 -0.00300 -0.00286 1.89060 A46 1.92761 0.00015 0.00018 0.00036 0.00054 1.92815 A47 1.90201 0.00033 0.00021 0.00256 0.00277 1.90478 A48 1.92764 0.00015 0.00018 0.00035 0.00053 1.92817 A49 1.90196 0.00033 0.00021 0.00259 0.00279 1.90475 A50 1.91074 -0.00014 -0.00089 -0.00278 -0.00368 1.90706 D1 -1.02876 -0.00012 -0.00001 -0.00029 -0.00031 -1.02907 D2 -3.13134 -0.00011 -0.00002 -0.00116 -0.00118 -3.13252 D3 1.00850 0.00004 -0.00010 0.00054 0.00043 1.00893 D4 2.12923 -0.00009 0.00016 -0.00149 -0.00133 2.12790 D5 0.02666 -0.00008 0.00015 -0.00236 -0.00221 0.02445 D6 -2.11669 0.00007 0.00007 -0.00066 -0.00059 -2.11728 D7 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D8 -3.12469 0.00002 0.00017 -0.00131 -0.00114 -3.12583 D9 3.12473 -0.00003 -0.00017 0.00126 0.00109 3.12582 D10 0.00003 0.00000 -0.00001 -0.00003 -0.00003 0.00000 D11 -1.17274 -0.00005 0.00023 0.00208 0.00232 -1.17042 D12 0.97575 -0.00001 -0.00002 -0.00026 -0.00028 0.97547 D13 3.02004 -0.00018 -0.00015 0.00082 0.00067 3.02071 D14 0.95933 0.00009 0.00028 0.00440 0.00467 0.96400 D15 3.10782 0.00013 0.00003 0.00205 0.00208 3.10990 D16 -1.13108 -0.00004 -0.00011 0.00313 0.00302 -1.12805 D17 3.08146 0.00011 0.00029 0.00329 0.00358 3.08504 D18 -1.05324 0.00015 0.00005 0.00094 0.00099 -1.05225 D19 0.99105 -0.00002 -0.00009 0.00202 0.00194 0.99298 D20 -0.95669 -0.00004 0.00012 -0.00041 -0.00029 -0.95698 D21 -3.08697 -0.00004 0.00033 -0.00153 -0.00119 -3.08816 D22 1.16578 -0.00009 0.00016 -0.00266 -0.00250 1.16328 D23 1.05214 0.00000 -0.00005 -0.00043 -0.00048 1.05165 D24 -1.07814 0.00000 0.00016 -0.00155 -0.00139 -1.07953 D25 -3.10857 -0.00005 -0.00001 -0.00269 -0.00270 -3.11127 D26 -3.11848 -0.00002 -0.00001 -0.00083 -0.00085 -3.11934 D27 1.03442 -0.00001 0.00020 -0.00196 -0.00176 1.03267 D28 -0.99601 -0.00006 0.00003 -0.00309 -0.00307 -0.99908 D29 1.02872 0.00012 0.00001 0.00034 0.00035 1.02907 D30 -2.12929 0.00009 -0.00015 0.00154 0.00139 -2.12790 D31 3.13133 0.00011 0.00002 0.00119 0.00121 3.13254 D32 -0.02669 0.00008 -0.00015 0.00239 0.00225 -0.02444 D33 -1.00851 -0.00003 0.00010 -0.00050 -0.00040 -1.00892 D34 2.11666 -0.00006 -0.00006 0.00070 0.00063 2.11729 D35 -0.97563 0.00001 0.00001 0.00020 0.00021 -0.97542 D36 1.17291 0.00005 -0.00024 -0.00219 -0.00242 1.17049 D37 -3.01987 0.00018 0.00015 -0.00091 -0.00077 -3.02064 D38 -3.10772 -0.00013 -0.00003 -0.00210 -0.00213 -3.10986 D39 -0.95918 -0.00010 -0.00028 -0.00449 -0.00477 -0.96395 D40 1.13123 0.00004 0.00010 -0.00322 -0.00311 1.12811 D41 1.05336 -0.00015 -0.00005 -0.00101 -0.00105 1.05230 D42 -3.08129 -0.00011 -0.00030 -0.00339 -0.00369 -3.08497 D43 -0.99088 0.00002 0.00008 -0.00212 -0.00203 -0.99292 D44 3.08696 0.00004 -0.00033 0.00154 0.00120 3.08816 D45 -1.16577 0.00009 -0.00016 0.00266 0.00250 -1.16327 D46 0.95669 0.00004 -0.00012 0.00041 0.00029 0.95698 D47 1.07811 0.00000 -0.00016 0.00157 0.00141 1.07952 D48 3.10857 0.00005 0.00001 0.00270 0.00271 3.11128 D49 -1.05215 0.00000 0.00005 0.00045 0.00050 -1.05165 D50 -1.03444 0.00001 -0.00020 0.00197 0.00177 -1.03267 D51 0.99601 0.00006 -0.00003 0.00309 0.00307 0.99908 D52 3.11848 0.00002 0.00001 0.00084 0.00086 3.11934 D53 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D54 -2.12325 0.00013 0.00017 0.00231 0.00249 -2.12077 D55 2.13642 0.00052 -0.00014 0.00565 0.00551 2.14193 D56 2.12301 -0.00013 -0.00016 -0.00219 -0.00235 2.12066 D57 -0.00017 0.00000 0.00001 0.00009 0.00010 -0.00007 D58 -2.02368 0.00038 -0.00030 0.00342 0.00312 -2.02056 D59 -2.13666 -0.00051 0.00014 -0.00552 -0.00538 -2.14204 D60 2.02334 -0.00038 0.00031 -0.00325 -0.00293 2.02041 D61 -0.00017 0.00000 0.00000 0.00009 0.00009 -0.00008 D62 -1.89064 0.00006 0.00024 -0.00254 -0.00230 -1.89295 D63 2.27927 -0.00010 0.00010 -0.00399 -0.00389 2.27537 D64 0.19919 0.00000 0.00018 -0.00107 -0.00089 0.19830 D65 1.89089 -0.00006 -0.00025 0.00242 0.00217 1.89306 D66 -0.19891 0.00000 -0.00019 0.00093 0.00074 -0.19817 D67 -2.27899 0.00010 -0.00011 0.00385 0.00374 -2.27525 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10443 0.00005 -0.00023 0.00144 0.00122 2.10564 D70 -2.10176 0.00005 -0.00016 0.00194 0.00178 -2.09997 D71 -2.10440 -0.00005 0.00023 -0.00146 -0.00124 -2.10564 D72 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D73 2.07702 0.00000 0.00007 0.00048 0.00055 2.07758 D74 2.10175 -0.00005 0.00016 -0.00194 -0.00178 2.09996 D75 -2.07701 0.00000 -0.00007 -0.00050 -0.00057 -2.07758 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 0.33288 -0.00015 0.00036 -0.00224 -0.00188 0.33099 D78 -1.78210 0.00009 -0.00006 -0.00099 -0.00105 -1.78315 D79 2.40150 -0.00004 0.00080 0.00060 0.00140 2.40290 D80 -0.33299 0.00015 -0.00035 0.00230 0.00194 -0.33105 D81 1.78197 -0.00009 0.00007 0.00105 0.00112 1.78309 D82 -2.40165 0.00004 -0.00080 -0.00052 -0.00132 -2.40296 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.027344 0.001800 NO RMS Displacement 0.004786 0.001200 NO Predicted change in Energy=-3.103188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013438 0.670191 -0.665655 2 6 0 0.791700 1.295735 -0.024609 3 6 0 0.791860 -1.295632 -0.025653 4 6 0 2.013516 -0.669421 -0.666202 5 1 0 2.818901 1.276685 -1.071837 6 1 0 2.819048 -1.275491 -1.072883 7 6 0 -0.433344 0.777151 -0.822630 8 1 0 -0.405595 1.184736 -1.837717 9 6 0 -0.433261 -0.776557 -0.823229 10 1 0 -0.405539 -1.183354 -1.838633 11 1 0 0.816240 -2.389048 -0.049174 12 1 0 0.815942 2.389173 -0.047253 13 6 0 0.696807 -0.777923 1.436617 14 1 0 -0.211720 -1.177954 1.897901 15 1 0 1.544011 -1.168760 2.008700 16 6 0 0.696707 0.776842 1.437240 17 1 0 -0.211869 1.176389 1.898852 18 1 0 1.543856 1.167331 2.009643 19 8 0 -1.692149 -1.144766 -0.257526 20 8 0 -1.692310 1.144782 -0.256746 21 6 0 -2.299563 -0.000226 0.303884 22 1 0 -2.183492 -0.000604 1.400414 23 1 0 -3.367466 -0.000202 0.052933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514889 0.000000 3 C 2.401315 2.591367 0.000000 4 C 1.339612 2.401316 1.514889 0.000000 5 H 1.087010 2.281797 3.438054 2.144881 0.000000 6 H 2.144882 3.438055 2.281795 1.087010 2.552177 7 C 2.454145 1.551290 2.536282 2.846782 3.299809 8 H 2.736824 2.175591 3.296922 3.265340 3.315479 9 C 2.846796 2.536281 1.551286 2.454151 3.854111 10 H 3.265418 3.296961 2.175607 2.736887 4.127564 11 H 3.342495 3.684946 1.093941 2.184332 4.300475 12 H 2.184334 1.093941 3.684947 3.342496 2.509830 13 C 2.872298 2.538552 1.554120 2.483413 3.875183 14 H 3.865073 3.289686 2.172805 3.432915 4.901966 15 H 3.279371 3.282385 2.172653 2.761317 4.134641 16 C 2.483409 1.554116 2.538554 2.872304 3.324007 17 H 3.432917 2.172808 3.289692 3.865081 4.245070 18 H 2.761317 2.172650 3.282395 3.279388 3.336647 19 O 4.146326 3.489958 2.499365 3.758314 5.184217 20 O 3.758325 2.499396 3.490003 4.146340 4.586153 21 C 4.471179 3.367986 3.368021 4.471191 5.451770 22 H 4.725763 3.544426 3.544501 4.725791 5.724285 23 H 5.469911 4.357078 4.357098 5.469916 6.416128 6 7 8 9 10 6 H 0.000000 7 C 3.854091 0.000000 8 H 4.127470 1.094210 0.000000 9 C 3.299814 1.553708 2.208307 0.000000 10 H 3.315543 2.208306 2.368090 1.094211 0.000000 11 H 2.509826 3.490632 4.178958 2.181866 2.479638 12 H 4.300478 2.181867 2.479633 3.490630 4.178996 13 C 3.324014 2.966428 3.973484 2.526650 3.479483 14 H 4.245071 3.357506 4.424334 2.759484 3.741562 15 H 3.336654 3.963954 4.912721 3.476097 4.313111 16 C 3.875193 2.526664 3.479481 2.966412 3.973495 17 H 4.901977 2.759512 3.741596 3.357490 4.424329 18 H 4.134665 3.476109 4.313100 3.963945 4.912748 19 O 4.586153 2.365946 3.094965 1.428425 2.038812 20 O 5.184221 1.428416 2.038799 2.365936 3.094893 21 C 5.451786 2.314330 3.094787 2.314338 3.094754 22 H 5.724329 2.934254 3.879619 2.934281 3.879619 23 H 6.416134 3.159108 3.708277 3.159106 3.708219 11 12 13 14 15 11 H 0.000000 12 H 4.778221 0.000000 13 C 2.194894 3.499509 0.000000 14 H 2.512877 4.190956 1.094637 0.000000 15 H 2.500719 4.173238 1.094435 1.759248 0.000000 16 C 3.499510 2.194891 1.554765 2.204241 2.197694 17 H 4.190961 2.512880 2.204244 2.354344 2.931707 18 H 4.173246 2.500715 2.197696 2.931706 2.336092 19 O 2.807787 4.338602 2.951577 2.615079 3.950834 20 O 4.338648 2.807797 3.503163 3.497107 4.578045 21 C 3.941998 3.941942 3.296381 2.878719 4.364050 22 H 4.099313 4.099193 2.983565 2.349794 3.953338 23 H 4.818756 4.818720 4.363227 3.840539 5.414163 16 17 18 19 20 16 C 0.000000 17 H 1.094638 0.000000 18 H 1.094435 1.759241 0.000000 19 O 3.503062 3.496993 4.577945 0.000000 20 O 2.951672 2.615206 3.950924 2.289549 0.000000 21 C 3.296357 2.878683 4.364021 1.412128 1.412129 22 H 2.983509 2.349692 3.953272 2.073474 2.073487 23 H 4.363211 3.840518 5.414142 2.052584 2.052569 21 22 23 21 C 0.000000 22 H 1.102657 0.000000 23 H 1.096993 1.793739 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 2.017723 0.669868 -0.672216 2 6 0 0.797504 1.295689 -0.028550 3 6 0 0.797541 -1.295678 -0.028713 4 6 0 2.017738 -0.669744 -0.672307 5 1 0 2.822270 1.276187 -1.080472 6 1 0 2.822295 -1.275990 -1.080650 7 6 0 -0.429412 0.776891 -0.823551 8 1 0 -0.403998 1.184129 -1.838838 9 6 0 -0.429402 -0.776817 -0.823622 10 1 0 -0.404055 -1.183961 -1.838949 11 1 0 0.821817 -2.389103 -0.051919 12 1 0 0.821745 2.389118 -0.051623 13 6 0 0.705905 -0.777468 1.433597 14 1 0 -0.201568 -1.177299 1.897124 15 1 0 1.554416 -1.168150 2.003846 16 6 0 0.705879 0.777297 1.433691 17 1 0 -0.201605 1.177045 1.897273 18 1 0 1.554372 1.167942 2.003994 19 8 0 -1.686992 -1.144775 -0.254874 20 8 0 -1.687044 1.144774 -0.254873 21 6 0 -2.293049 -0.000015 0.307554 22 1 0 -2.174434 -0.000025 1.403812 23 1 0 -3.361531 -0.000026 0.059081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116335 1.1797057 1.0812163 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7340488484 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Exo\Exo product minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000042 -0.001509 0.000007 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876158 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078878 -0.000005442 0.000005767 2 6 0.000163628 -0.000128863 -0.000055373 3 6 0.000164614 0.000129922 -0.000054951 4 6 -0.000078620 0.000005662 0.000006303 5 1 -0.000060878 -0.000054107 0.000021916 6 1 -0.000060514 0.000054275 0.000022356 7 6 -0.000170058 0.000356450 0.000056529 8 1 -0.000000775 0.000108725 -0.000043788 9 6 -0.000173961 -0.000358544 0.000059082 10 1 0.000000180 -0.000109387 -0.000043302 11 1 -0.000028019 -0.000069107 0.000038116 12 1 -0.000027746 0.000069014 0.000038074 13 6 -0.000079504 0.000174675 -0.000142002 14 1 -0.000134484 -0.000009850 0.000079381 15 1 0.000027852 -0.000071961 0.000015716 16 6 -0.000080251 -0.000174328 -0.000140185 17 1 -0.000134420 0.000009291 0.000078623 18 1 0.000028033 0.000071448 0.000015482 19 8 0.000255083 -0.000253764 -0.000151225 20 8 0.000254088 0.000255353 -0.000145811 21 6 -0.000050453 0.000000393 0.000595383 22 1 0.000147073 0.000000757 0.000008075 23 1 0.000118009 -0.000000612 -0.000264167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595383 RMS 0.000143642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329536 RMS 0.000089079 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.56D-05 DEPred=-3.10D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6107D-02 Trust test= 8.25D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01281 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04522 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05728 0.06549 0.06889 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08127 Eigenvalues --- 0.08173 0.08872 0.09503 0.10262 0.10294 Eigenvalues --- 0.11818 0.11996 0.12223 0.14575 0.15987 Eigenvalues --- 0.16330 0.19028 0.21025 0.23986 0.24197 Eigenvalues --- 0.25494 0.25787 0.27742 0.27808 0.28330 Eigenvalues --- 0.30264 0.32552 0.32905 0.32941 0.32946 Eigenvalues --- 0.33054 0.33148 0.33158 0.33287 0.33479 Eigenvalues --- 0.33883 0.35269 0.36087 0.36217 0.36237 Eigenvalues --- 0.38300 0.39340 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.81616820D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84503 0.16811 -0.01314 Iteration 1 RMS(Cart)= 0.00206735 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R2 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R5 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R6 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R7 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R8 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R11 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R12 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R13 2.93608 0.00033 -0.00044 0.00218 0.00174 2.93782 R14 2.69931 -0.00031 0.00017 -0.00077 -0.00060 2.69871 R15 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R16 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R17 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R18 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R19 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R20 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R21 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R22 2.66853 0.00023 0.00008 0.00034 0.00043 2.66896 R23 2.66854 0.00023 0.00008 0.00034 0.00042 2.66896 R24 2.08372 0.00002 -0.00037 0.00054 0.00017 2.08389 R25 2.07302 -0.00005 -0.00036 0.00034 -0.00001 2.07300 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A3 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A4 1.85579 0.00003 -0.00006 0.00049 0.00043 1.85622 A5 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A6 1.88543 0.00005 0.00026 0.00040 0.00067 1.88609 A7 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A8 1.90075 -0.00011 -0.00022 -0.00088 -0.00110 1.89965 A9 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A10 1.85580 0.00003 -0.00006 0.00048 0.00042 1.85622 A11 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96768 A12 1.88543 0.00005 0.00026 0.00040 0.00067 1.88609 A13 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A14 1.90074 -0.00011 -0.00022 -0.00087 -0.00109 1.89964 A15 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A16 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A17 2.16247 -0.00002 0.00031 -0.00055 -0.00025 2.16223 A18 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A19 1.90994 0.00006 0.00012 0.00026 0.00038 1.91032 A20 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A21 1.98907 -0.00018 -0.00092 -0.00030 -0.00122 1.98785 A22 1.95210 0.00000 0.00012 0.00084 0.00096 1.95306 A23 1.86920 0.00004 0.00034 -0.00003 0.00031 1.86952 A24 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A25 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A26 1.90996 0.00006 0.00013 0.00025 0.00037 1.91034 A27 1.98903 -0.00018 -0.00092 -0.00028 -0.00120 1.98782 A28 1.95210 0.00000 0.00013 0.00083 0.00096 1.95306 A29 1.83131 0.00009 0.00024 -0.00040 -0.00016 1.83115 A30 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A31 1.90236 0.00002 -0.00016 0.00038 0.00021 1.90258 A32 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A33 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A34 1.86681 0.00000 -0.00012 0.00008 -0.00004 1.86677 A35 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A36 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A37 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A38 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A39 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A40 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A41 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A42 1.86679 0.00000 -0.00012 0.00008 -0.00003 1.86676 A43 1.90457 -0.00019 -0.00058 0.00032 -0.00026 1.90431 A44 1.90457 -0.00019 -0.00058 0.00033 -0.00026 1.90431 A45 1.89060 0.00017 0.00051 -0.00057 -0.00006 1.89054 A46 1.92815 -0.00003 0.00000 0.00036 0.00036 1.92851 A47 1.90478 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A48 1.92817 -0.00003 0.00000 0.00035 0.00035 1.92852 A49 1.90475 -0.00016 -0.00034 -0.00084 -0.00118 1.90357 A50 1.90706 0.00022 0.00017 0.00149 0.00166 1.90872 D1 -1.02907 0.00000 0.00004 0.00000 0.00004 -1.02903 D2 -3.13252 -0.00003 0.00017 -0.00057 -0.00039 -3.13291 D3 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D4 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D5 0.02445 -0.00001 0.00041 -0.00108 -0.00067 0.02379 D6 -2.11728 -0.00006 0.00012 -0.00109 -0.00096 -2.11824 D7 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D8 -3.12583 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D9 3.12582 -0.00003 -0.00025 0.00053 0.00029 3.12611 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17042 -0.00006 -0.00026 -0.00128 -0.00154 -1.17196 D12 0.97547 -0.00003 0.00004 -0.00030 -0.00026 0.97521 D13 3.02071 -0.00005 -0.00017 -0.00124 -0.00141 3.01930 D14 0.96400 0.00000 -0.00060 -0.00017 -0.00077 0.96324 D15 3.10990 0.00003 -0.00031 0.00082 0.00051 3.11040 D16 -1.12805 0.00001 -0.00052 -0.00012 -0.00064 -1.12869 D17 3.08504 -0.00008 -0.00042 -0.00157 -0.00200 3.08304 D18 -1.05225 -0.00005 -0.00013 -0.00059 -0.00072 -1.05298 D19 0.99298 -0.00006 -0.00034 -0.00153 -0.00186 0.99112 D20 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95633 D21 -3.08816 0.00005 0.00033 0.00054 0.00087 -3.08729 D22 1.16328 0.00006 0.00046 0.00051 0.00097 1.16425 D23 1.05165 0.00008 0.00005 0.00088 0.00093 1.05258 D24 -1.07953 0.00006 0.00029 0.00087 0.00116 -1.07838 D25 -3.11127 0.00006 0.00041 0.00084 0.00126 -3.11002 D26 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D27 1.03267 -0.00002 0.00036 -0.00028 0.00008 1.03275 D28 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99889 D29 1.02907 0.00000 -0.00005 0.00000 -0.00005 1.02903 D30 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D31 3.13254 0.00003 -0.00018 0.00056 0.00038 3.13292 D32 -0.02444 0.00001 -0.00041 0.00108 0.00066 -0.02378 D33 -1.00892 0.00009 0.00011 0.00057 0.00068 -1.00824 D34 2.11729 0.00006 -0.00013 0.00108 0.00096 2.11825 D35 -0.97542 0.00003 -0.00003 0.00027 0.00025 -0.97518 D36 1.17049 0.00006 0.00027 0.00124 0.00151 1.17200 D37 -3.02064 0.00005 0.00018 0.00120 0.00138 -3.01926 D38 -3.10986 -0.00003 0.00032 -0.00084 -0.00052 -3.11038 D39 -0.96395 0.00000 0.00061 0.00013 0.00074 -0.96320 D40 1.12811 -0.00001 0.00053 0.00008 0.00061 1.12872 D41 1.05230 0.00005 0.00014 0.00056 0.00070 1.05300 D42 -3.08497 0.00008 0.00044 0.00153 0.00197 -3.08300 D43 -0.99292 0.00006 0.00035 0.00149 0.00184 -0.99108 D44 3.08816 -0.00005 -0.00034 -0.00053 -0.00087 3.08729 D45 -1.16327 -0.00006 -0.00046 -0.00052 -0.00097 -1.16425 D46 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D47 1.07952 -0.00006 -0.00029 -0.00086 -0.00115 1.07837 D48 3.11128 -0.00006 -0.00041 -0.00084 -0.00126 3.11002 D49 -1.05165 -0.00008 -0.00005 -0.00087 -0.00093 -1.05258 D50 -1.03267 0.00002 -0.00036 0.00029 -0.00008 -1.03275 D51 0.99908 0.00001 -0.00049 0.00030 -0.00018 0.99890 D52 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D53 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 D54 -2.12077 -0.00006 -0.00031 -0.00060 -0.00091 -2.12168 D55 2.14193 -0.00017 -0.00091 -0.00074 -0.00166 2.14027 D56 2.12066 0.00006 0.00029 0.00066 0.00096 2.12162 D57 -0.00007 0.00000 -0.00001 0.00004 0.00003 -0.00004 D58 -2.02056 -0.00011 -0.00062 -0.00010 -0.00072 -2.02128 D59 -2.14204 0.00017 0.00090 0.00081 0.00171 -2.14033 D60 2.02041 0.00011 0.00059 0.00019 0.00078 2.02119 D61 -0.00008 0.00000 -0.00001 0.00005 0.00003 -0.00004 D62 -1.89295 0.00010 0.00046 0.00199 0.00246 -1.89049 D63 2.27537 0.00010 0.00065 0.00187 0.00252 2.27789 D64 0.19830 0.00003 0.00022 0.00113 0.00134 0.19964 D65 1.89306 -0.00010 -0.00045 -0.00206 -0.00251 1.89056 D66 -0.19817 -0.00003 -0.00020 -0.00120 -0.00140 -0.19957 D67 -2.27525 -0.00010 -0.00063 -0.00195 -0.00257 -2.27782 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10564 0.00004 -0.00029 0.00039 0.00011 2.10575 D70 -2.09997 0.00003 -0.00035 0.00045 0.00010 -2.09987 D71 -2.10564 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D72 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D73 2.07758 -0.00001 -0.00006 0.00004 -0.00001 2.07757 D74 2.09996 -0.00003 0.00035 -0.00044 -0.00009 2.09987 D75 -2.07758 0.00001 0.00006 -0.00005 0.00001 -2.07757 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33099 0.00008 0.00045 0.00191 0.00236 0.33335 D78 -1.78315 0.00003 0.00014 0.00161 0.00175 -1.78140 D79 2.40290 -0.00011 0.00014 0.00009 0.00023 2.40313 D80 -0.33105 -0.00008 -0.00046 -0.00188 -0.00234 -0.33338 D81 1.78309 -0.00003 -0.00014 -0.00158 -0.00172 1.78137 D82 -2.40296 0.00011 -0.00015 -0.00005 -0.00020 -2.40317 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012663 0.001800 NO RMS Displacement 0.002068 0.001200 NO Predicted change in Energy=-3.871298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013804 0.670143 -0.665454 2 6 0 0.791856 1.295767 -0.025403 3 6 0 0.792010 -1.295660 -0.026440 4 6 0 2.013882 -0.669379 -0.665992 5 1 0 2.819477 1.276343 -1.071316 6 1 0 2.819624 -1.275159 -1.072343 7 6 0 -0.432975 0.777614 -0.823760 8 1 0 -0.405913 1.186238 -1.838619 9 6 0 -0.432890 -0.777014 -0.824367 10 1 0 -0.405825 -1.184842 -1.839546 11 1 0 0.816252 -2.389222 -0.049417 12 1 0 0.815967 2.389350 -0.047509 13 6 0 0.694444 -0.777841 1.435566 14 1 0 -0.215140 -1.177612 1.895541 15 1 0 1.540658 -1.169107 2.008990 16 6 0 0.694350 0.776769 1.436187 17 1 0 -0.215282 1.176064 1.896484 18 1 0 1.540514 1.167681 2.009927 19 8 0 -1.690760 -1.144924 -0.257022 20 8 0 -1.690905 1.144941 -0.256187 21 6 0 -2.296201 -0.000235 0.306778 22 1 0 -2.176791 -0.000633 1.403042 23 1 0 -3.364441 -0.000204 0.057298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514671 0.000000 3 C 2.401146 2.591427 0.000000 4 C 1.339522 2.401146 1.514670 0.000000 5 H 1.086881 2.281569 3.437672 2.144552 0.000000 6 H 2.144552 3.437672 2.281568 1.086881 2.551502 7 C 2.454249 1.551150 2.536685 2.847067 3.299766 8 H 2.738193 2.175868 3.298307 3.267075 3.316626 9 C 2.847074 2.536685 1.551148 2.454254 3.854238 10 H 3.267119 3.298330 2.175877 2.738232 4.129186 11 H 3.342656 3.685148 1.094072 2.184569 4.300413 12 H 2.184569 1.094072 3.685148 3.342656 2.510183 13 C 2.872569 2.538458 1.554065 2.483793 3.875550 14 H 3.865370 3.289631 2.173085 3.433409 4.902350 15 H 3.280146 3.282539 2.172433 2.762101 4.135684 16 C 2.483792 1.554063 2.538460 2.872572 3.324652 17 H 3.433410 2.173086 3.289634 3.865374 4.245898 18 H 2.762103 2.172432 3.282544 3.280154 3.337905 19 O 4.145489 3.489126 2.498006 3.757362 5.183420 20 O 3.757367 2.498022 3.489153 4.145498 4.585330 21 C 4.468869 3.365422 3.365443 4.468876 5.449675 22 H 4.721198 3.540336 3.540380 4.721215 5.719774 23 H 5.467838 4.354444 4.354457 5.467842 6.414373 6 7 8 9 10 6 H 0.000000 7 C 3.854228 0.000000 8 H 4.129134 1.094369 0.000000 9 C 3.299772 1.554629 2.209932 0.000000 10 H 3.316667 2.209931 2.371081 1.094370 0.000000 11 H 2.510183 3.491279 4.180771 2.181769 2.479630 12 H 4.300413 2.181769 2.479626 3.491278 4.180792 13 C 3.324654 2.965648 3.973497 2.525506 3.478879 14 H 4.245898 3.356332 4.423589 2.757860 3.739959 15 H 3.337906 3.963512 4.913338 3.475132 4.312804 16 C 3.875555 2.525514 3.478879 2.965639 3.973503 17 H 4.902355 2.757876 3.739978 3.356322 4.423585 18 H 4.135696 3.475139 4.312798 3.963507 4.913353 19 O 4.585333 2.366298 3.096223 1.428101 2.038880 20 O 5.183423 1.428096 2.038873 2.366293 3.096183 21 C 5.449686 2.314040 3.095746 2.314045 3.095727 22 H 5.719800 2.933465 3.879825 2.933481 3.879826 23 H 6.414379 3.158284 3.708778 3.158283 3.708746 11 12 13 14 15 11 H 0.000000 12 H 4.778573 0.000000 13 C 2.194667 3.499340 0.000000 14 H 2.512893 4.190686 1.094869 0.000000 15 H 2.500097 4.173366 1.094524 1.759480 0.000000 16 C 3.499340 2.194667 1.554610 2.204038 2.197902 17 H 4.190687 2.512896 2.204039 2.353676 2.931861 18 H 4.173370 2.500098 2.197903 2.931860 2.336788 19 O 2.806508 4.338049 2.947678 2.609991 3.946829 20 O 4.338076 2.806512 3.499859 3.493147 4.574806 21 C 3.939733 3.939699 3.289801 2.870749 4.357210 22 H 4.095522 4.095452 2.974744 2.340066 3.943594 23 H 4.816325 4.816302 4.356476 3.831908 5.406980 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094524 1.759477 0.000000 19 O 3.499801 3.493080 4.574749 0.000000 20 O 2.947732 2.610062 3.946880 2.289865 0.000000 21 C 3.289786 2.870726 4.357192 1.412354 1.412353 22 H 2.974711 2.340004 3.943555 2.073992 2.073998 23 H 4.356466 3.831894 5.406967 2.051923 2.051914 21 22 23 21 C 0.000000 22 H 1.102748 0.000000 23 H 1.096985 1.794864 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 2.018642 0.669798 -0.669510 2 6 0 0.797434 1.295717 -0.028336 3 6 0 0.797457 -1.295711 -0.028431 4 6 0 2.018652 -0.669724 -0.669561 5 1 0 2.823896 1.275810 -1.076483 6 1 0 2.823914 -1.275692 -1.076583 7 6 0 -0.428305 0.777336 -0.825150 8 1 0 -0.402345 1.185589 -1.840186 9 6 0 -0.428299 -0.777293 -0.825191 10 1 0 -0.402377 -1.185491 -1.840251 11 1 0 0.821618 -2.389282 -0.051037 12 1 0 0.821575 2.389291 -0.050866 13 6 0 0.701533 -0.777355 1.433494 14 1 0 -0.207561 -1.176913 1.894620 15 1 0 1.548361 -1.168455 2.006124 16 6 0 0.701518 0.777255 1.433550 17 1 0 -0.207584 1.176763 1.894707 18 1 0 1.548335 1.168332 2.006212 19 8 0 -1.685559 -1.144933 -0.256322 20 8 0 -1.685589 1.144932 -0.256319 21 6 0 -2.290319 -0.000009 0.307731 22 1 0 -2.169697 -0.000015 1.403862 23 1 0 -3.358834 -0.000015 0.059433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115139 1.1809866 1.0821717 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8651923699 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Exo\Exo product minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000585 0.000002 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879976 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069247 0.000045948 0.000038324 2 6 0.000070688 -0.000032735 -0.000026884 3 6 0.000071366 0.000033313 -0.000026249 4 6 -0.000069377 -0.000045930 0.000038161 5 1 -0.000000662 0.000008889 -0.000004602 6 1 -0.000000552 -0.000008843 -0.000004441 7 6 -0.000050616 0.000087669 -0.000019942 8 1 -0.000019809 -0.000013900 0.000027690 9 6 -0.000052655 -0.000088422 -0.000018450 10 1 -0.000019286 0.000013422 0.000027919 11 1 -0.000000234 0.000013272 0.000003646 12 1 -0.000000127 -0.000013319 0.000003762 13 6 0.000003142 0.000059464 0.000021369 14 1 0.000043303 -0.000008879 -0.000009646 15 1 -0.000010361 -0.000010879 0.000020377 16 6 0.000002753 -0.000059431 0.000022311 17 1 0.000043352 0.000008704 -0.000010021 18 1 -0.000010272 0.000010674 0.000020180 19 8 0.000071099 -0.000088854 -0.000086288 20 8 0.000070803 0.000089847 -0.000083592 21 6 -0.000227039 0.000000031 0.000208333 22 1 0.000059783 0.000000378 -0.000116014 23 1 0.000093948 -0.000000420 -0.000025942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227039 RMS 0.000057815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109643 RMS 0.000024767 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.82D-06 DEPred=-3.87D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2898D-02 Trust test= 9.86D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01255 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05829 0.06550 0.06911 Eigenvalues --- 0.07441 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08774 0.08872 0.09293 0.10261 0.10340 Eigenvalues --- 0.11814 0.11993 0.12223 0.14567 0.15988 Eigenvalues --- 0.16320 0.19028 0.20639 0.23365 0.24194 Eigenvalues --- 0.25472 0.25787 0.27740 0.27809 0.28788 Eigenvalues --- 0.29800 0.32400 0.32905 0.32936 0.32942 Eigenvalues --- 0.33155 0.33158 0.33287 0.33355 0.33850 Eigenvalues --- 0.34714 0.35324 0.36083 0.36217 0.36711 Eigenvalues --- 0.37077 0.39336 0.51074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00756126D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01510 -0.01506 -0.00800 0.00796 Iteration 1 RMS(Cart)= 0.00021950 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R6 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R7 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R11 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R12 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R13 2.93782 0.00007 -0.00001 0.00035 0.00033 2.93816 R14 2.69871 -0.00005 0.00011 -0.00027 -0.00017 2.69855 R15 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R16 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R17 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R18 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R19 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R20 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R21 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R23 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R24 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R25 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A3 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A4 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A5 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A6 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A7 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A8 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A9 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A10 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85615 A11 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A12 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A13 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A14 1.89964 0.00004 -0.00001 0.00025 0.00024 1.89989 A15 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93275 A16 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A17 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A18 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A19 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A20 1.91155 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A21 1.98785 0.00001 0.00001 0.00011 0.00011 1.98796 A22 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95307 A23 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A24 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A25 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A26 1.91034 0.00001 0.00002 0.00009 0.00011 1.91045 A27 1.98782 0.00001 0.00001 0.00012 0.00013 1.98795 A28 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A29 1.83115 0.00002 0.00002 0.00003 0.00004 1.83119 A30 1.86952 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A31 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A32 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A33 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A34 1.86677 -0.00001 -0.00004 -0.00020 -0.00024 1.86653 A35 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A36 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A37 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A38 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A39 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A40 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A41 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A42 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A44 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A45 1.89054 0.00000 -0.00004 0.00003 -0.00001 1.89053 A46 1.92851 -0.00002 -0.00004 -0.00018 -0.00022 1.92829 A47 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A48 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A49 1.90357 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A50 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 D1 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D2 -3.13291 0.00000 0.00000 -0.00011 -0.00011 -3.13302 D3 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D4 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D5 0.02379 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D6 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D7 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D8 -3.12611 0.00000 -0.00005 -0.00007 -0.00012 -3.12624 D9 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17196 0.00001 -0.00009 0.00018 0.00010 -1.17186 D12 0.97521 0.00000 0.00000 0.00011 0.00011 0.97531 D13 3.01930 0.00002 0.00002 0.00014 0.00016 3.01946 D14 0.96324 0.00000 -0.00009 0.00012 0.00004 0.96327 D15 3.11040 0.00000 0.00000 0.00005 0.00005 3.11045 D16 -1.12869 0.00001 0.00002 0.00008 0.00010 -1.12859 D17 3.08304 0.00001 -0.00011 0.00015 0.00004 3.08309 D18 -1.05298 0.00001 -0.00002 0.00008 0.00005 -1.05292 D19 0.99112 0.00002 0.00000 0.00011 0.00011 0.99122 D20 -0.95633 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D21 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D22 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D23 1.05258 0.00001 0.00003 -0.00003 0.00000 1.05258 D24 -1.07838 -0.00001 -0.00003 -0.00008 -0.00010 -1.07848 D25 -3.11002 0.00001 0.00002 0.00013 0.00015 -3.10986 D26 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D27 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03269 D28 -0.99889 0.00001 0.00000 0.00021 0.00020 -0.99869 D29 1.02903 0.00002 0.00000 0.00020 0.00020 1.02922 D30 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D31 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D32 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D33 -1.00824 -0.00001 -0.00002 -0.00002 -0.00004 -1.00827 D34 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D35 -0.97518 0.00000 0.00000 -0.00012 -0.00012 -0.97530 D36 1.17200 -0.00001 0.00009 -0.00020 -0.00012 1.17188 D37 -3.01926 -0.00002 -0.00002 -0.00016 -0.00018 -3.01944 D38 -3.11038 0.00000 0.00000 -0.00006 -0.00006 -3.11044 D39 -0.96320 0.00000 0.00009 -0.00014 -0.00005 -0.96326 D40 1.12872 -0.00001 -0.00002 -0.00009 -0.00011 1.12861 D41 1.05300 -0.00001 0.00002 -0.00009 -0.00007 1.05294 D42 -3.08300 -0.00001 0.00011 -0.00017 -0.00006 -3.08307 D43 -0.99108 -0.00002 0.00001 -0.00013 -0.00012 -0.99120 D44 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D45 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D46 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D47 1.07837 0.00001 0.00003 0.00008 0.00010 1.07848 D48 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10986 D49 -1.05258 -0.00001 -0.00003 0.00002 0.00000 -1.05259 D50 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03269 D51 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D52 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -2.12168 0.00000 -0.00006 0.00000 -0.00006 -2.12174 D55 2.14027 0.00001 0.00001 0.00011 0.00012 2.14039 D56 2.12162 0.00000 0.00006 0.00003 0.00009 2.12171 D57 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D58 -2.02128 0.00001 0.00007 0.00013 0.00020 -2.02108 D59 -2.14033 -0.00001 -0.00001 -0.00008 -0.00009 -2.14042 D60 2.02119 -0.00001 -0.00007 -0.00008 -0.00016 2.02104 D61 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D62 -1.89049 0.00001 -0.00003 0.00033 0.00030 -1.89019 D63 2.27789 0.00000 0.00001 0.00019 0.00020 2.27809 D64 0.19964 0.00000 -0.00003 0.00028 0.00025 0.19990 D65 1.89056 -0.00001 0.00003 -0.00036 -0.00033 1.89022 D66 -0.19957 0.00000 0.00003 -0.00032 -0.00029 -0.19986 D67 -2.27782 0.00000 -0.00001 -0.00023 -0.00024 -2.27806 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10575 0.00000 0.00006 -0.00007 0.00000 2.10574 D70 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10004 D71 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10574 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D74 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10003 D75 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33335 0.00000 -0.00006 0.00053 0.00047 0.33382 D78 -1.78140 0.00004 0.00004 0.00085 0.00090 -1.78051 D79 2.40313 -0.00002 -0.00021 0.00043 0.00022 2.40335 D80 -0.33338 0.00000 0.00006 -0.00051 -0.00045 -0.33384 D81 1.78137 -0.00004 -0.00004 -0.00083 -0.00088 1.78049 D82 -2.40317 0.00002 0.00021 -0.00041 -0.00020 -2.40336 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.361337D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5512 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5546 -DE/DX = 0.0001 ! ! R14 R(7,20) 1.4281 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4281 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5546 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6976 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8865 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3534 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.7395 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.0652 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9315 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.842 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7443 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3538 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7395 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0652 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.9317 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8415 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.7442 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4098 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8865 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6976 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4533 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.524 -DE/DX = 0.0 ! ! A21 A(2,7,20) 113.8951 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9023 -DE/DX = 0.0 ! ! A23 A(8,7,20) 107.1155 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.9169 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5242 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4542 -DE/DX = 0.0 ! ! A27 A(3,9,19) 113.8938 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9022 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.9169 -DE/DX = 0.0 ! ! A30 A(10,9,19) 107.1158 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0095 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9788 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4864 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9579 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4023 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9353 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4864 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.0098 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9788 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.4023 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9354 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.9575 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.109 -DE/DX = 0.0 ! ! A44 A(7,20,21) 109.109 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3201 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4955 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0673 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4961 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0667 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3618 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -58.9589 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.5026 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.768 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.9065 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3629 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.3665 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1131 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1127 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1485 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8752 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 172.9931 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.1893 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.213 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.6691 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.6452 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3311 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.7867 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7939 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.8888 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.7067 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3084 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7864 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1909 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.733 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1721 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.2324 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.9589 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.9067 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.5031 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3625 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7677 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.3667 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8736 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.1506 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -172.9908 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2118 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.1876 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.671 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3327 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.643 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.7845 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.8887 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.7065 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7941 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.7861 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.1909 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.3085 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.1722 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2326 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7331 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0011 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.5633 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 122.6283 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5599 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0023 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -115.8107 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -122.632 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 115.8058 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0026 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -108.3171 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 130.5137 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.4386 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 108.3209 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.4344 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -130.5095 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0002 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.6504 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.314 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.6504 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0002 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0358 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.3135 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.0359 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0003 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 19.0997 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -102.0669 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 137.6892 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -19.1015 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 102.0648 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -137.6914 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013804 0.670143 -0.665454 2 6 0 0.791856 1.295767 -0.025403 3 6 0 0.792010 -1.295660 -0.026440 4 6 0 2.013882 -0.669379 -0.665992 5 1 0 2.819477 1.276343 -1.071316 6 1 0 2.819624 -1.275159 -1.072343 7 6 0 -0.432975 0.777614 -0.823760 8 1 0 -0.405913 1.186238 -1.838619 9 6 0 -0.432890 -0.777014 -0.824367 10 1 0 -0.405825 -1.184842 -1.839546 11 1 0 0.816252 -2.389222 -0.049417 12 1 0 0.815967 2.389350 -0.047509 13 6 0 0.694444 -0.777841 1.435566 14 1 0 -0.215140 -1.177612 1.895541 15 1 0 1.540658 -1.169107 2.008990 16 6 0 0.694350 0.776769 1.436187 17 1 0 -0.215282 1.176064 1.896484 18 1 0 1.540514 1.167681 2.009927 19 8 0 -1.690760 -1.144924 -0.257022 20 8 0 -1.690905 1.144941 -0.256187 21 6 0 -2.296201 -0.000235 0.306778 22 1 0 -2.176791 -0.000633 1.403042 23 1 0 -3.364441 -0.000204 0.057298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514671 0.000000 3 C 2.401146 2.591427 0.000000 4 C 1.339522 2.401146 1.514670 0.000000 5 H 1.086881 2.281569 3.437672 2.144552 0.000000 6 H 2.144552 3.437672 2.281568 1.086881 2.551502 7 C 2.454249 1.551150 2.536685 2.847067 3.299766 8 H 2.738193 2.175868 3.298307 3.267075 3.316626 9 C 2.847074 2.536685 1.551148 2.454254 3.854238 10 H 3.267119 3.298330 2.175877 2.738232 4.129186 11 H 3.342656 3.685148 1.094072 2.184569 4.300413 12 H 2.184569 1.094072 3.685148 3.342656 2.510183 13 C 2.872569 2.538458 1.554065 2.483793 3.875550 14 H 3.865370 3.289631 2.173085 3.433409 4.902350 15 H 3.280146 3.282539 2.172433 2.762101 4.135684 16 C 2.483792 1.554063 2.538460 2.872572 3.324652 17 H 3.433410 2.173086 3.289634 3.865374 4.245898 18 H 2.762103 2.172432 3.282544 3.280154 3.337905 19 O 4.145489 3.489126 2.498006 3.757362 5.183420 20 O 3.757367 2.498022 3.489153 4.145498 4.585330 21 C 4.468869 3.365422 3.365443 4.468876 5.449675 22 H 4.721198 3.540336 3.540380 4.721215 5.719774 23 H 5.467838 4.354444 4.354457 5.467842 6.414373 6 7 8 9 10 6 H 0.000000 7 C 3.854228 0.000000 8 H 4.129134 1.094369 0.000000 9 C 3.299772 1.554629 2.209932 0.000000 10 H 3.316667 2.209931 2.371081 1.094370 0.000000 11 H 2.510183 3.491279 4.180771 2.181769 2.479630 12 H 4.300413 2.181769 2.479626 3.491278 4.180792 13 C 3.324654 2.965648 3.973497 2.525506 3.478879 14 H 4.245898 3.356332 4.423589 2.757860 3.739959 15 H 3.337906 3.963512 4.913338 3.475132 4.312804 16 C 3.875555 2.525514 3.478879 2.965639 3.973503 17 H 4.902355 2.757876 3.739978 3.356322 4.423585 18 H 4.135696 3.475139 4.312798 3.963507 4.913353 19 O 4.585333 2.366298 3.096223 1.428101 2.038880 20 O 5.183423 1.428096 2.038873 2.366293 3.096183 21 C 5.449686 2.314040 3.095746 2.314045 3.095727 22 H 5.719800 2.933465 3.879825 2.933481 3.879826 23 H 6.414379 3.158284 3.708778 3.158283 3.708746 11 12 13 14 15 11 H 0.000000 12 H 4.778573 0.000000 13 C 2.194667 3.499340 0.000000 14 H 2.512893 4.190686 1.094869 0.000000 15 H 2.500097 4.173366 1.094524 1.759480 0.000000 16 C 3.499340 2.194667 1.554610 2.204038 2.197902 17 H 4.190687 2.512896 2.204039 2.353676 2.931861 18 H 4.173370 2.500098 2.197903 2.931860 2.336788 19 O 2.806508 4.338049 2.947678 2.609991 3.946829 20 O 4.338076 2.806512 3.499859 3.493147 4.574806 21 C 3.939733 3.939699 3.289801 2.870749 4.357210 22 H 4.095522 4.095452 2.974744 2.340066 3.943594 23 H 4.816325 4.816302 4.356476 3.831908 5.406980 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094524 1.759477 0.000000 19 O 3.499801 3.493080 4.574749 0.000000 20 O 2.947732 2.610062 3.946880 2.289865 0.000000 21 C 3.289786 2.870726 4.357192 1.412354 1.412353 22 H 2.974711 2.340004 3.943555 2.073992 2.073998 23 H 4.356466 3.831894 5.406967 2.051923 2.051914 21 22 23 21 C 0.000000 22 H 1.102748 0.000000 23 H 1.096985 1.794864 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 2.018642 0.669798 -0.669510 2 6 0 0.797434 1.295717 -0.028336 3 6 0 0.797457 -1.295711 -0.028431 4 6 0 2.018652 -0.669724 -0.669561 5 1 0 2.823896 1.275810 -1.076483 6 1 0 2.823914 -1.275692 -1.076583 7 6 0 -0.428305 0.777336 -0.825150 8 1 0 -0.402345 1.185589 -1.840186 9 6 0 -0.428299 -0.777293 -0.825191 10 1 0 -0.402377 -1.185491 -1.840251 11 1 0 0.821618 -2.389282 -0.051037 12 1 0 0.821575 2.389291 -0.050866 13 6 0 0.701533 -0.777355 1.433494 14 1 0 -0.207561 -1.176913 1.894620 15 1 0 1.548361 -1.168455 2.006124 16 6 0 0.701518 0.777255 1.433550 17 1 0 -0.207584 1.176763 1.894707 18 1 0 1.548335 1.168332 2.006212 19 8 0 -1.685559 -1.144933 -0.256322 20 8 0 -1.685589 1.144932 -0.256319 21 6 0 -2.290319 -0.000009 0.307731 22 1 0 -2.169697 -0.000015 1.403862 23 1 0 -3.358834 -0.000015 0.059433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115139 1.1809866 1.0821717 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43332 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48524 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82175 2.82568 2.86896 2.89867 2.92677 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01867 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978398 0.345815 -0.051475 0.654522 0.366283 -0.047069 2 C 0.345815 5.070550 0.009582 -0.051474 -0.041981 0.005506 3 C -0.051475 0.009582 5.070543 0.345819 0.005506 -0.041981 4 C 0.654522 -0.051474 0.345819 4.978393 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592960 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592960 7 C -0.033693 0.347117 -0.048200 -0.017402 0.002220 0.000008 8 H 0.002431 -0.063395 0.003266 0.001584 0.000333 0.000010 9 C -0.017402 -0.048201 0.347118 -0.033693 0.000008 0.002220 10 H 0.001584 0.003266 -0.063393 0.002431 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039856 0.345633 -0.025714 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033509 0.005132 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030501 -0.004798 -0.000003 0.000493 16 C -0.025714 0.345633 -0.039856 -0.033367 0.003483 -0.000176 17 H 0.005132 -0.033509 0.001503 0.000880 -0.000181 0.000019 18 H -0.004798 -0.030500 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001099 -0.045178 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045176 -0.001098 0.000846 -0.000051 0.000003 21 C -0.000127 0.001076 0.001077 -0.000127 0.000001 0.000001 22 H -0.000110 0.002675 0.002674 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033693 0.002431 -0.017402 0.001584 0.006776 -0.035311 2 C 0.347117 -0.063395 -0.048201 0.003266 -0.000011 0.370090 3 C -0.048200 0.003266 0.347118 -0.063393 0.370090 -0.000011 4 C -0.017402 0.001584 -0.033693 0.002431 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895958 0.375348 0.330848 -0.036499 0.005516 -0.036974 8 H 0.375348 0.615011 -0.036498 -0.006016 -0.000168 -0.004994 9 C 0.330848 -0.036498 4.895964 0.375348 -0.036973 0.005517 10 H -0.036499 -0.006016 0.375348 0.615012 -0.004994 -0.000168 11 H 0.005516 -0.000168 -0.036973 -0.004994 0.610101 0.000000 12 H -0.036974 -0.004994 0.005517 -0.000168 0.000000 0.610101 13 C -0.024581 0.000110 -0.025786 0.006121 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009895 0.000255 -0.001200 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025786 0.006121 -0.024581 0.000110 0.005162 -0.040577 17 H -0.009894 0.000255 0.002526 -0.000040 -0.000134 -0.001200 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032036 0.002697 0.227046 -0.042461 0.000839 -0.000074 20 O 0.227048 -0.042461 -0.032038 0.002697 -0.000074 0.000839 21 C -0.057770 0.005694 -0.057771 0.005694 -0.000360 -0.000360 22 H 0.002012 -0.000608 0.002014 -0.000608 0.000073 0.000073 23 H 0.002830 0.000248 0.002829 0.000248 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025714 0.005132 -0.004798 2 C -0.039856 0.001503 0.001613 0.345633 -0.033509 -0.030500 3 C 0.345633 -0.033509 -0.030501 -0.039856 0.001503 0.001613 4 C -0.025714 0.005132 -0.004798 -0.033367 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024581 0.002526 0.000201 -0.025786 -0.009894 0.004510 8 H 0.000110 -0.000040 0.000008 0.006121 0.000255 -0.000159 9 C -0.025786 -0.009895 0.004510 -0.024581 0.002526 0.000201 10 H 0.006121 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001200 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001200 -0.002393 13 C 5.086298 0.362107 0.368588 0.357692 -0.032808 -0.030335 14 H 0.362107 0.587259 -0.035696 -0.032808 -0.009996 0.004162 15 H 0.368588 -0.035696 0.591211 -0.030335 0.004162 -0.010652 16 C 0.357692 -0.032808 -0.030335 5.086297 0.362107 0.368588 17 H -0.032808 -0.009996 0.004162 0.362107 0.587263 -0.035696 18 H -0.030335 0.004162 -0.010652 0.368588 -0.035696 0.591211 19 O -0.001634 0.009464 0.000158 0.000883 -0.000390 -0.000019 20 O 0.000883 -0.000389 -0.000019 -0.001634 0.009462 0.000158 21 C 0.000601 -0.000480 0.000015 0.000602 -0.000480 0.000015 22 H -0.001133 0.000190 0.000022 -0.001133 0.000190 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 2 C -0.001099 -0.045176 0.001076 0.002675 -0.000426 3 C -0.045178 -0.001098 0.001077 0.002674 -0.000426 4 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032036 0.227048 -0.057770 0.002012 0.002830 8 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 9 C 0.227046 -0.032038 -0.057771 0.002014 0.002829 10 H -0.042461 0.002697 0.005694 -0.000608 0.000248 11 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 12 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 13 C -0.001634 0.000883 0.000601 -0.001133 0.000148 14 H 0.009464 -0.000389 -0.000480 0.000190 0.000119 15 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 16 C 0.000883 -0.001634 0.000602 -0.001133 0.000148 17 H -0.000390 0.009462 -0.000480 0.000190 0.000119 18 H -0.000019 0.000158 0.000015 0.000022 -0.000002 19 O 8.257479 -0.048506 0.264206 -0.053405 -0.033601 20 O -0.048506 8.257472 0.264208 -0.053403 -0.033602 21 C 0.264206 0.264208 4.641956 0.352790 0.373222 22 H -0.053405 -0.053403 0.352790 0.701775 -0.073483 23 H -0.033601 -0.033602 0.373222 -0.073483 0.617895 Mulliken charges: 1 1 C -0.118215 2 C -0.148797 3 C -0.148796 4 C -0.118214 5 H 0.130734 6 H 0.130735 7 C 0.126691 8 H 0.141224 9 C 0.126688 10 H 0.141224 11 H 0.129801 12 H 0.129800 13 C -0.280858 14 H 0.150713 15 H 0.141595 16 C -0.280859 17 H 0.150711 18 H 0.141595 19 O -0.507641 20 O -0.507639 21 C 0.206317 22 H 0.119483 23 H 0.143709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C -0.018997 3 C -0.018996 4 C 0.012521 7 C 0.267915 9 C 0.267913 13 C 0.011450 16 C 0.011447 19 O -0.507641 20 O -0.507639 21 C 0.469508 Electronic spatial extent (au): = 1323.8364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0000 Z= 0.1069 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4596 YY= -66.6804 ZZ= -63.5026 XY= 0.0001 XZ= -2.2497 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4213 YY= -1.7995 ZZ= 1.3783 XY= 0.0001 XZ= -2.2497 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0231 YYY= 0.0003 ZZZ= -2.8510 XYY= 8.7965 XXY= -0.0003 XXZ= 1.5946 XZZ= -5.9708 YZZ= -0.0001 YYZ= -2.2179 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7001 YYYY= -446.1384 ZZZZ= -383.2109 XXXY= 0.0011 XXXZ= -18.3456 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 7.7472 ZZZY= 0.0004 XXYY= -234.1632 XXZZ= -209.6009 YYZZ= -135.7999 XXYZ= 0.0002 YYXZ= -4.0965 ZZXY= -0.0003 N-N= 6.768651923699D+02 E-N=-2.518922608310D+03 KE= 4.960157420019D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C9H12O2|SG3415|03- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,2.0138042391,0.6701428753,-0.665 4537381|C,0.7918563517,1.2957670619,-0.0254029817|C,0.7920097541,-1.29 5660021,-0.0264401379|C,2.0138821468,-0.6693792662,-0.6659923073|H,2.8 19476989,1.2763426465,-1.0713157455|H,2.8196244734,-1.2751589733,-1.07 23430888|C,-0.4329745434,0.7776142044,-0.8237604509|H,-0.4059125522,1. 1862382947,-1.838619309|C,-0.4328903412,-0.7770144768,-0.8243668497|H, -0.4058246752,-1.1848422097,-1.8395461512|H,0.8162517346,-2.389222225, -0.0494172856|H,0.8159671072,2.3893502875,-0.0475091536|C,0.6944440134 ,-0.7778407212,1.4355661846|H,-0.2151400151,-1.1776123084,1.8955412944 |H,1.5406580914,-1.169106863,2.0089901691|C,0.694349719,0.7767689913,1 .4361868256|H,-0.2152819807,1.1760638848,1.8964836303|H,1.540513621,1. 1676807523,2.0099271076|O,-1.6907596907,-1.1449236942,-0.2570224787|O, -1.6909053639,1.1449413944,-0.2561872488|C,-2.2962011497,-0.0002348876 ,0.3067784074|H,-2.1767913003,-0.0006334707,1.4030420907|H,-3.36444062 84,-0.0002042761,0.0572982169||Version=EM64W-G09RevD.01|State=1-A|HF=- 500.58488|RMSD=8.146e-009|RMSF=5.782e-005|Dipole=0.5490204,0.0000195,0 .0426719|Quadrupole=0.316892,-1.3378959,1.0210039,0.0007533,-1.6733505 ,-0.0008997|PG=C01 [X(C9H12O2)]||@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 8 minutes 29.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:30:48 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Exo\Exo product minimum better.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0138042391,0.6701428753,-0.6654537381 C,0,0.7918563517,1.2957670619,-0.0254029817 C,0,0.7920097541,-1.295660021,-0.0264401379 C,0,2.0138821468,-0.6693792662,-0.6659923073 H,0,2.819476989,1.2763426465,-1.0713157455 H,0,2.8196244734,-1.2751589733,-1.0723430888 C,0,-0.4329745434,0.7776142044,-0.8237604509 H,0,-0.4059125522,1.1862382947,-1.838619309 C,0,-0.4328903412,-0.7770144768,-0.8243668497 H,0,-0.4058246752,-1.1848422097,-1.8395461512 H,0,0.8162517346,-2.389222225,-0.0494172856 H,0,0.8159671072,2.3893502875,-0.0475091536 C,0,0.6944440134,-0.7778407212,1.4355661846 H,0,-0.2151400151,-1.1776123084,1.8955412944 H,0,1.5406580914,-1.169106863,2.0089901691 C,0,0.694349719,0.7767689913,1.4361868256 H,0,-0.2152819807,1.1760638848,1.8964836303 H,0,1.540513621,1.1676807523,2.0099271076 O,0,-1.6907596907,-1.1449236942,-0.2570224787 O,0,-1.6909053639,1.1449413944,-0.2561872488 C,0,-2.2962011497,-0.0002348876,0.3067784074 H,0,-2.1767913003,-0.0006334707,1.4030420907 H,0,-3.3644406284,-0.0002042761,0.0572982169 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5512 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6976 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8865 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.3534 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.7395 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.0652 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.9315 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.842 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.7443 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.3538 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.7395 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.0652 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.9317 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.8415 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.7442 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4098 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8865 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6976 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4533 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.524 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 113.8951 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9023 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 107.1155 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 104.9169 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5242 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4542 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 113.8938 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9022 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 104.9169 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 107.1158 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.0095 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9788 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4864 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9579 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.4023 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9353 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.4864 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.0098 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.9788 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.4023 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9354 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.9575 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 109.109 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 109.109 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3201 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4955 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0673 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4961 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.0667 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3618 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.9589 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.5026 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.768 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.9065 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3629 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.3665 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1131 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1127 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -67.1485 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.8752 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 172.9931 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 55.1893 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.213 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.6691 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 176.6452 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.3311 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 56.7867 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7939 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.8888 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.7067 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 60.3084 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.7864 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.1909 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.733 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.1721 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.2324 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.9589 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.9067 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.5031 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3625 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7677 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.3667 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.8736 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 67.1506 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -172.9908 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2118 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -55.1876 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.671 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.3327 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -176.643 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -56.7845 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.8887 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.7065 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7941 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.7861 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.1909 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.3085 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.1722 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.2326 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7331 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0011 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.5633 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 122.6283 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5599 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0023 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -115.8107 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -122.632 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 115.8058 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0026 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -108.3171 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 130.5137 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 11.4386 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 108.3209 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -11.4344 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -130.5095 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0002 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.6504 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.314 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.6504 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0002 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.0358 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.3135 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.0359 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0003 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 19.0997 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) -102.0669 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) 137.6892 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -19.1015 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) 102.0648 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) -137.6914 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013804 0.670143 -0.665454 2 6 0 0.791856 1.295767 -0.025403 3 6 0 0.792010 -1.295660 -0.026440 4 6 0 2.013882 -0.669379 -0.665992 5 1 0 2.819477 1.276343 -1.071316 6 1 0 2.819624 -1.275159 -1.072343 7 6 0 -0.432975 0.777614 -0.823760 8 1 0 -0.405913 1.186238 -1.838619 9 6 0 -0.432890 -0.777014 -0.824367 10 1 0 -0.405825 -1.184842 -1.839546 11 1 0 0.816252 -2.389222 -0.049417 12 1 0 0.815967 2.389350 -0.047509 13 6 0 0.694444 -0.777841 1.435566 14 1 0 -0.215140 -1.177612 1.895541 15 1 0 1.540658 -1.169107 2.008990 16 6 0 0.694350 0.776769 1.436187 17 1 0 -0.215282 1.176064 1.896484 18 1 0 1.540514 1.167681 2.009927 19 8 0 -1.690760 -1.144924 -0.257022 20 8 0 -1.690905 1.144941 -0.256187 21 6 0 -2.296201 -0.000235 0.306778 22 1 0 -2.176791 -0.000633 1.403042 23 1 0 -3.364441 -0.000204 0.057298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514671 0.000000 3 C 2.401146 2.591427 0.000000 4 C 1.339522 2.401146 1.514670 0.000000 5 H 1.086881 2.281569 3.437672 2.144552 0.000000 6 H 2.144552 3.437672 2.281568 1.086881 2.551502 7 C 2.454249 1.551150 2.536685 2.847067 3.299766 8 H 2.738193 2.175868 3.298307 3.267075 3.316626 9 C 2.847074 2.536685 1.551148 2.454254 3.854238 10 H 3.267119 3.298330 2.175877 2.738232 4.129186 11 H 3.342656 3.685148 1.094072 2.184569 4.300413 12 H 2.184569 1.094072 3.685148 3.342656 2.510183 13 C 2.872569 2.538458 1.554065 2.483793 3.875550 14 H 3.865370 3.289631 2.173085 3.433409 4.902350 15 H 3.280146 3.282539 2.172433 2.762101 4.135684 16 C 2.483792 1.554063 2.538460 2.872572 3.324652 17 H 3.433410 2.173086 3.289634 3.865374 4.245898 18 H 2.762103 2.172432 3.282544 3.280154 3.337905 19 O 4.145489 3.489126 2.498006 3.757362 5.183420 20 O 3.757367 2.498022 3.489153 4.145498 4.585330 21 C 4.468869 3.365422 3.365443 4.468876 5.449675 22 H 4.721198 3.540336 3.540380 4.721215 5.719774 23 H 5.467838 4.354444 4.354457 5.467842 6.414373 6 7 8 9 10 6 H 0.000000 7 C 3.854228 0.000000 8 H 4.129134 1.094369 0.000000 9 C 3.299772 1.554629 2.209932 0.000000 10 H 3.316667 2.209931 2.371081 1.094370 0.000000 11 H 2.510183 3.491279 4.180771 2.181769 2.479630 12 H 4.300413 2.181769 2.479626 3.491278 4.180792 13 C 3.324654 2.965648 3.973497 2.525506 3.478879 14 H 4.245898 3.356332 4.423589 2.757860 3.739959 15 H 3.337906 3.963512 4.913338 3.475132 4.312804 16 C 3.875555 2.525514 3.478879 2.965639 3.973503 17 H 4.902355 2.757876 3.739978 3.356322 4.423585 18 H 4.135696 3.475139 4.312798 3.963507 4.913353 19 O 4.585333 2.366298 3.096223 1.428101 2.038880 20 O 5.183423 1.428096 2.038873 2.366293 3.096183 21 C 5.449686 2.314040 3.095746 2.314045 3.095727 22 H 5.719800 2.933465 3.879825 2.933481 3.879826 23 H 6.414379 3.158284 3.708778 3.158283 3.708746 11 12 13 14 15 11 H 0.000000 12 H 4.778573 0.000000 13 C 2.194667 3.499340 0.000000 14 H 2.512893 4.190686 1.094869 0.000000 15 H 2.500097 4.173366 1.094524 1.759480 0.000000 16 C 3.499340 2.194667 1.554610 2.204038 2.197902 17 H 4.190687 2.512896 2.204039 2.353676 2.931861 18 H 4.173370 2.500098 2.197903 2.931860 2.336788 19 O 2.806508 4.338049 2.947678 2.609991 3.946829 20 O 4.338076 2.806512 3.499859 3.493147 4.574806 21 C 3.939733 3.939699 3.289801 2.870749 4.357210 22 H 4.095522 4.095452 2.974744 2.340066 3.943594 23 H 4.816325 4.816302 4.356476 3.831908 5.406980 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094524 1.759477 0.000000 19 O 3.499801 3.493080 4.574749 0.000000 20 O 2.947732 2.610062 3.946880 2.289865 0.000000 21 C 3.289786 2.870726 4.357192 1.412354 1.412353 22 H 2.974711 2.340004 3.943555 2.073992 2.073998 23 H 4.356466 3.831894 5.406967 2.051923 2.051914 21 22 23 21 C 0.000000 22 H 1.102748 0.000000 23 H 1.096985 1.794864 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 2.018642 0.669798 -0.669510 2 6 0 0.797434 1.295717 -0.028336 3 6 0 0.797457 -1.295711 -0.028431 4 6 0 2.018652 -0.669724 -0.669561 5 1 0 2.823896 1.275810 -1.076483 6 1 0 2.823914 -1.275692 -1.076583 7 6 0 -0.428305 0.777336 -0.825150 8 1 0 -0.402345 1.185589 -1.840186 9 6 0 -0.428299 -0.777293 -0.825191 10 1 0 -0.402377 -1.185491 -1.840251 11 1 0 0.821618 -2.389282 -0.051037 12 1 0 0.821575 2.389291 -0.050866 13 6 0 0.701533 -0.777355 1.433494 14 1 0 -0.207561 -1.176913 1.894620 15 1 0 1.548361 -1.168455 2.006124 16 6 0 0.701518 0.777255 1.433550 17 1 0 -0.207584 1.176763 1.894707 18 1 0 1.548335 1.168332 2.006212 19 8 0 -1.685559 -1.144933 -0.256322 20 8 0 -1.685589 1.144932 -0.256319 21 6 0 -2.290319 -0.000009 0.307731 22 1 0 -2.169697 -0.000015 1.403862 23 1 0 -3.358834 -0.000015 0.059433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115139 1.1809866 1.0821717 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8651923699 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Exo\Exo product minimum better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879976 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-13 6.04D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43332 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48524 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82175 2.82568 2.86896 2.89867 2.92677 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01867 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978398 0.345815 -0.051475 0.654522 0.366283 -0.047069 2 C 0.345815 5.070551 0.009582 -0.051474 -0.041981 0.005506 3 C -0.051475 0.009582 5.070544 0.345819 0.005506 -0.041981 4 C 0.654522 -0.051474 0.345819 4.978392 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592960 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592960 7 C -0.033693 0.347117 -0.048200 -0.017402 0.002220 0.000008 8 H 0.002431 -0.063395 0.003266 0.001584 0.000333 0.000010 9 C -0.017402 -0.048201 0.347118 -0.033693 0.000008 0.002220 10 H 0.001584 0.003266 -0.063393 0.002431 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039856 0.345633 -0.025714 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033509 0.005132 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030501 -0.004798 -0.000003 0.000493 16 C -0.025714 0.345632 -0.039856 -0.033367 0.003483 -0.000176 17 H 0.005132 -0.033509 0.001503 0.000880 -0.000181 0.000019 18 H -0.004798 -0.030500 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001099 -0.045178 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045176 -0.001098 0.000846 -0.000051 0.000003 21 C -0.000127 0.001076 0.001077 -0.000127 0.000001 0.000001 22 H -0.000110 0.002675 0.002674 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033693 0.002431 -0.017402 0.001584 0.006776 -0.035311 2 C 0.347117 -0.063395 -0.048201 0.003266 -0.000011 0.370090 3 C -0.048200 0.003266 0.347118 -0.063393 0.370090 -0.000011 4 C -0.017402 0.001584 -0.033693 0.002431 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895958 0.375348 0.330848 -0.036499 0.005516 -0.036974 8 H 0.375348 0.615011 -0.036497 -0.006016 -0.000168 -0.004994 9 C 0.330848 -0.036497 4.895964 0.375348 -0.036973 0.005517 10 H -0.036499 -0.006016 0.375348 0.615012 -0.004994 -0.000168 11 H 0.005516 -0.000168 -0.036973 -0.004994 0.610101 0.000000 12 H -0.036974 -0.004994 0.005517 -0.000168 0.000000 0.610101 13 C -0.024581 0.000110 -0.025786 0.006121 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009895 0.000255 -0.001200 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025786 0.006121 -0.024581 0.000110 0.005162 -0.040577 17 H -0.009894 0.000255 0.002526 -0.000040 -0.000134 -0.001200 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032036 0.002697 0.227046 -0.042461 0.000839 -0.000074 20 O 0.227048 -0.042461 -0.032038 0.002697 -0.000074 0.000839 21 C -0.057770 0.005694 -0.057771 0.005694 -0.000360 -0.000360 22 H 0.002012 -0.000608 0.002014 -0.000608 0.000073 0.000073 23 H 0.002830 0.000248 0.002829 0.000248 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025714 0.005132 -0.004798 2 C -0.039856 0.001503 0.001613 0.345632 -0.033509 -0.030500 3 C 0.345633 -0.033509 -0.030501 -0.039856 0.001503 0.001613 4 C -0.025714 0.005132 -0.004798 -0.033367 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024581 0.002526 0.000201 -0.025786 -0.009894 0.004510 8 H 0.000110 -0.000040 0.000008 0.006121 0.000255 -0.000159 9 C -0.025786 -0.009895 0.004510 -0.024581 0.002526 0.000201 10 H 0.006121 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001200 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001200 -0.002393 13 C 5.086299 0.362107 0.368588 0.357692 -0.032808 -0.030335 14 H 0.362107 0.587259 -0.035696 -0.032808 -0.009996 0.004162 15 H 0.368588 -0.035696 0.591211 -0.030335 0.004162 -0.010652 16 C 0.357692 -0.032808 -0.030335 5.086298 0.362107 0.368588 17 H -0.032808 -0.009996 0.004162 0.362107 0.587263 -0.035696 18 H -0.030335 0.004162 -0.010652 0.368588 -0.035696 0.591211 19 O -0.001634 0.009464 0.000158 0.000883 -0.000390 -0.000019 20 O 0.000883 -0.000389 -0.000019 -0.001634 0.009462 0.000158 21 C 0.000601 -0.000480 0.000015 0.000602 -0.000480 0.000015 22 H -0.001133 0.000190 0.000022 -0.001133 0.000190 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 2 C -0.001099 -0.045176 0.001076 0.002675 -0.000426 3 C -0.045178 -0.001098 0.001077 0.002674 -0.000426 4 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032036 0.227048 -0.057770 0.002012 0.002830 8 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 9 C 0.227046 -0.032038 -0.057771 0.002014 0.002829 10 H -0.042461 0.002697 0.005694 -0.000608 0.000248 11 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 12 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 13 C -0.001634 0.000883 0.000601 -0.001133 0.000148 14 H 0.009464 -0.000389 -0.000480 0.000190 0.000119 15 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 16 C 0.000883 -0.001634 0.000602 -0.001133 0.000148 17 H -0.000390 0.009462 -0.000480 0.000190 0.000119 18 H -0.000019 0.000158 0.000015 0.000022 -0.000002 19 O 8.257479 -0.048506 0.264207 -0.053405 -0.033601 20 O -0.048506 8.257472 0.264208 -0.053403 -0.033602 21 C 0.264207 0.264208 4.641955 0.352790 0.373222 22 H -0.053405 -0.053403 0.352790 0.701776 -0.073483 23 H -0.033601 -0.033602 0.373222 -0.073483 0.617895 Mulliken charges: 1 1 C -0.118215 2 C -0.148798 3 C -0.148797 4 C -0.118213 5 H 0.130734 6 H 0.130734 7 C 0.126691 8 H 0.141224 9 C 0.126688 10 H 0.141224 11 H 0.129801 12 H 0.129801 13 C -0.280858 14 H 0.150713 15 H 0.141595 16 C -0.280860 17 H 0.150711 18 H 0.141595 19 O -0.507641 20 O -0.507639 21 C 0.206318 22 H 0.119483 23 H 0.143708 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C -0.018997 3 C -0.018996 4 C 0.012521 7 C 0.267915 9 C 0.267913 13 C 0.011450 16 C 0.011447 19 O -0.507641 20 O -0.507639 21 C 0.469509 APT charges: 1 1 C -0.029107 2 C 0.045595 3 C 0.045599 4 C -0.029106 5 H 0.006839 6 H 0.006839 7 C 0.439911 8 H -0.066551 9 C 0.439905 10 H -0.066554 11 H -0.046242 12 H -0.046242 13 C 0.072401 14 H -0.023013 15 H -0.039032 16 C 0.072402 17 H -0.023016 18 H -0.039032 19 O -0.690649 20 O -0.690650 21 C 0.841416 22 H -0.105721 23 H -0.075991 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022268 2 C -0.000647 3 C -0.000643 4 C -0.022267 7 C 0.373360 9 C 0.373351 13 C 0.010356 16 C 0.010353 19 O -0.690649 20 O -0.690650 21 C 0.659704 Electronic spatial extent (au): = 1323.8364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0000 Z= 0.1069 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4596 YY= -66.6804 ZZ= -63.5026 XY= 0.0001 XZ= -2.2497 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4213 YY= -1.7995 ZZ= 1.3783 XY= 0.0001 XZ= -2.2497 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0231 YYY= 0.0003 ZZZ= -2.8510 XYY= 8.7965 XXY= -0.0003 XXZ= 1.5945 XZZ= -5.9708 YZZ= -0.0001 YYZ= -2.2179 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7001 YYYY= -446.1384 ZZZZ= -383.2109 XXXY= 0.0011 XXXZ= -18.3456 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 7.7472 ZZZY= 0.0004 XXYY= -234.1632 XXZZ= -209.6009 YYZZ= -135.7999 XXYZ= 0.0002 YYXZ= -4.0965 ZZXY= -0.0003 N-N= 6.768651923699D+02 E-N=-2.518922608139D+03 KE= 4.960157416317D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.746 0.001 114.202 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.0978 -1.7308 -0.0003 0.0003 0.0006 6.7412 Low frequencies --- 109.2897 159.5468 236.6404 Diagonal vibrational polarizability: 12.0982989 3.4684479 9.7978502 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.2879 159.5448 236.6397 Red. masses -- 5.2671 2.3093 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8249 4.4602 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 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 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 5 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 6 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 7 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 8 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 9 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 10 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 11 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 12 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 14 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 15 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 16 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 17 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 18 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 19 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 20 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 23 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 4 5 6 A A A Frequencies -- 250.4002 349.9546 366.8586 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3646 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 2 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 5 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 6 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 7 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 8 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 9 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 10 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 11 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 12 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 13 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 14 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 15 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 16 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 17 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 18 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 19 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 20 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 21 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 23 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.2787 489.1133 584.4442 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9167 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 2 6 0.10 0.04 0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.02 4 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 5 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 6 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 7 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 8 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 9 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 10 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 11 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 12 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 13 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 14 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 15 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 16 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 17 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 18 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 19 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 20 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 22 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 23 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.1114 638.8542 717.0264 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3722 4.0468 37.2622 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.06 0.14 -0.14 0.01 0.07 0.04 0.00 0.12 2 6 0.02 0.03 -0.13 0.03 0.30 -0.01 0.02 0.03 0.02 3 6 -0.02 0.03 0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 4 6 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 5 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 6 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 7 6 -0.05 0.05 -0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 8 1 -0.20 -0.07 -0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 9 6 0.05 0.05 0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 10 1 0.20 -0.07 0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 11 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 12 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 13 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 14 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 15 1 -0.07 -0.09 0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 16 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 17 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 18 1 0.07 -0.09 -0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 19 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 20 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 22 1 0.00 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 23 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 13 14 15 A A A Frequencies -- 744.0016 793.4601 797.3702 Red. masses -- 9.8960 5.1448 3.9113 Frc consts -- 3.2274 1.9084 1.4652 IR Inten -- 0.2185 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 2 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 3 6 -0.04 0.04 -0.01 0.08 0.11 0.01 -0.08 0.20 0.02 4 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 5 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 6 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 7 6 0.12 -0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 8 1 0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 9 6 0.12 0.17 0.00 -0.02 0.20 0.15 0.03 0.11 0.18 10 1 0.03 0.05 0.05 0.01 0.16 0.18 0.17 0.25 0.13 11 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 12 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 13 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 14 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 15 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 16 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 17 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 18 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 19 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 20 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 21 6 -0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 22 1 -0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 -0.05 23 1 -0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7673 835.2472 870.3135 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4251 4.5305 7.1574 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 2 6 -0.02 0.05 -0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 3 6 -0.02 -0.05 -0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 4 6 0.06 -0.01 -0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 5 1 0.07 0.01 -0.02 -0.14 0.20 0.13 0.07 0.01 0.19 6 1 0.07 -0.01 -0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 7 6 0.02 0.00 0.03 0.06 0.06 0.09 0.02 0.10 -0.06 8 1 -0.01 -0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 9 6 0.02 0.00 0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 10 1 -0.01 0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 11 1 0.00 -0.05 -0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 12 1 0.00 0.05 -0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 13 6 -0.10 -0.05 0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 14 1 0.19 -0.34 0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 15 1 0.23 0.28 -0.22 0.01 0.16 0.23 0.10 0.31 -0.15 16 6 -0.10 0.05 0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 17 1 0.19 0.34 0.34 0.01 0.16 -0.32 0.11 0.03 0.05 18 1 0.23 -0.28 -0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 19 8 -0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 20 8 -0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 23 1 0.00 0.00 -0.01 0.00 0.10 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4226 962.5352 964.1258 Red. masses -- 2.2591 2.4479 1.3996 Frc consts -- 1.2074 1.3362 0.7665 IR Inten -- 14.9559 0.2371 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.08 0.14 0.04 -0.07 -0.09 0.00 -0.07 2 6 0.08 -0.04 0.02 -0.13 0.11 0.05 0.03 0.01 -0.01 3 6 -0.08 -0.04 -0.02 -0.13 -0.11 0.05 -0.03 0.01 0.01 4 6 0.07 0.02 -0.08 0.14 -0.04 -0.07 0.09 0.00 0.07 5 1 -0.35 0.22 -0.19 0.14 0.05 -0.10 0.20 0.08 0.62 6 1 0.35 0.22 0.19 0.14 -0.05 -0.10 -0.20 0.08 -0.62 7 6 0.01 0.00 -0.12 -0.02 0.01 0.01 -0.02 -0.01 -0.02 8 1 0.07 -0.18 -0.19 -0.02 -0.02 -0.01 -0.04 -0.05 -0.03 9 6 -0.01 0.00 0.12 -0.02 -0.01 0.01 0.02 -0.01 0.02 10 1 -0.07 -0.18 0.19 -0.02 0.02 -0.01 0.04 -0.05 0.03 11 1 -0.25 -0.05 -0.02 -0.41 -0.12 0.24 -0.10 0.00 0.05 12 1 0.25 -0.05 0.02 -0.41 0.12 0.24 0.10 0.00 -0.05 13 6 -0.05 0.01 -0.02 0.01 0.08 -0.01 -0.04 -0.01 -0.02 14 1 0.03 0.06 0.18 -0.06 0.37 0.10 0.03 -0.01 0.12 15 1 0.04 0.00 -0.17 -0.09 -0.07 0.04 0.05 -0.02 -0.15 16 6 0.05 0.01 0.02 0.01 -0.08 -0.01 0.04 -0.01 0.02 17 1 -0.03 0.06 -0.18 -0.06 -0.37 0.10 -0.03 -0.01 -0.12 18 1 -0.04 0.00 0.17 -0.09 0.07 0.04 -0.05 -0.02 0.15 19 8 -0.01 0.07 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 20 8 0.01 0.07 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 21 6 0.00 -0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 -0.07 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 23 1 0.00 -0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5928 999.4917 1025.1731 Red. masses -- 2.7320 4.8962 4.5443 Frc consts -- 1.5700 2.8818 2.8139 IR Inten -- 37.0451 16.5774 10.8238 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 2 6 -0.05 -0.08 0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 0.05 -0.08 -0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 -0.06 0.02 0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 5 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 6 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 7 6 0.09 0.05 -0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 8 1 0.27 0.01 -0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 9 6 -0.09 0.05 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 10 1 -0.27 0.01 0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 11 1 0.20 -0.08 -0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 12 1 -0.20 -0.08 0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 13 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 14 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 15 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 16 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 17 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 18 1 0.08 0.07 -0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 19 8 -0.03 0.08 0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 20 8 0.03 0.08 -0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 21 6 0.00 -0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 23 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8091 1052.1474 1066.6777 Red. masses -- 2.4747 2.1470 3.1890 Frc consts -- 1.5463 1.4003 2.1378 IR Inten -- 8.0647 1.0819 11.8208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 2 6 0.08 0.05 -0.07 0.01 -0.05 -0.16 0.10 0.00 0.02 3 6 0.08 -0.05 -0.07 -0.01 -0.05 0.16 -0.10 0.00 -0.02 4 6 -0.04 0.01 0.03 0.00 0.04 -0.03 0.04 0.02 0.02 5 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 -0.09 0.17 0.10 6 1 0.06 0.20 -0.06 0.10 0.18 -0.05 0.09 0.17 -0.10 7 6 -0.05 -0.10 -0.01 0.07 0.05 0.07 0.16 -0.05 -0.07 8 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 9 6 -0.05 0.10 -0.01 -0.07 0.05 -0.07 -0.16 -0.05 0.07 10 1 -0.12 0.41 -0.13 -0.09 0.17 -0.12 0.02 -0.05 0.06 11 1 0.04 -0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 12 1 0.04 0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 13 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 14 1 0.03 0.15 0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 15 1 0.01 0.36 0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 16 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 17 1 0.03 -0.15 0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 18 1 0.01 -0.36 0.14 0.01 -0.12 0.09 0.12 -0.06 -0.33 19 8 0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 -0.05 -0.07 20 8 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 -0.05 0.07 21 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 22 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 23 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 1092.5900 1117.5051 1138.1792 Red. masses -- 2.8447 2.7904 2.1701 Frc consts -- 2.0008 2.0531 1.6564 IR Inten -- 24.3525 12.6055 130.2386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.01 0.01 2 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 0.02 -0.01 -0.01 3 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 4 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 5 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.27 -0.08 6 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.27 -0.08 7 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 8 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 9 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 10 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 11 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 12 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 13 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 14 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 15 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 16 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 17 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 18 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 19 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 20 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 22 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.21 23 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0897 1169.3510 1191.2057 Red. masses -- 1.2976 1.0812 2.0013 Frc consts -- 1.0200 0.8711 1.6732 IR Inten -- 26.5443 8.3616 111.0469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 2 6 0.01 0.02 0.03 0.01 0.02 0.02 -0.02 -0.01 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.02 0.02 -0.02 0.01 -0.02 4 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 5 1 -0.22 0.43 0.14 -0.16 0.30 0.08 0.05 -0.10 -0.04 6 1 -0.22 -0.43 0.14 -0.16 -0.30 0.08 0.05 0.10 -0.04 7 6 0.02 -0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 0.03 8 1 -0.04 -0.23 -0.11 0.07 0.23 0.10 0.07 0.18 0.08 9 6 0.02 0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 0.03 10 1 -0.04 0.23 -0.11 0.07 -0.23 0.10 0.07 -0.18 0.08 11 1 0.24 -0.02 0.02 -0.15 -0.02 -0.32 0.00 0.01 -0.09 12 1 0.24 0.02 0.02 -0.15 0.02 -0.32 0.00 -0.01 -0.09 13 6 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 14 1 -0.01 0.11 0.08 0.01 0.01 -0.02 0.00 0.04 0.04 15 1 0.00 -0.05 -0.04 -0.01 0.34 0.25 -0.01 0.04 0.04 16 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.01 -0.11 0.08 0.01 -0.01 -0.02 0.00 -0.04 0.04 18 1 0.00 0.05 -0.04 -0.01 -0.34 0.25 -0.01 -0.04 0.04 19 8 -0.02 0.01 0.04 0.01 -0.01 -0.01 0.11 0.00 -0.02 20 8 -0.02 -0.01 0.04 0.01 0.01 -0.01 0.11 0.00 -0.02 21 6 -0.02 0.00 -0.09 0.01 0.00 0.03 -0.21 0.00 -0.04 22 1 0.29 0.00 -0.12 -0.09 0.00 0.04 0.49 0.00 -0.13 23 1 -0.11 0.00 0.26 0.04 0.00 -0.09 -0.36 0.00 0.62 34 35 36 A A A Frequencies -- 1208.3875 1219.2473 1268.6875 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3838 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 2 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 3 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 4 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 5 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 6 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 7 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 8 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 -0.05 0.15 0.03 9 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 10 1 0.06 -0.05 0.02 0.02 -0.07 0.03 0.05 0.15 -0.03 11 1 0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 0.06 12 1 0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 -0.06 13 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 14 1 -0.02 0.40 0.34 0.00 0.00 0.01 -0.04 0.40 0.13 15 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 -0.04 -0.39 -0.10 16 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 17 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 0.40 -0.13 18 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 0.04 -0.39 0.10 19 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 23 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1289.1733 1303.4485 1326.1227 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0147 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 2 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 3 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 4 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 5 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 6 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 7 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 8 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 9 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 10 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 11 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 12 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 13 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 14 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.23 0.15 15 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 16 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 17 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.23 -0.15 18 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 19 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 20 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1338.2125 1348.1796 1372.8904 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 2 6 -0.05 0.01 -0.01 0.04 0.01 0.05 0.09 -0.05 -0.01 3 6 0.05 0.01 0.01 -0.04 0.01 -0.05 0.09 0.05 -0.01 4 6 0.02 0.04 -0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 5 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 -0.03 0.03 0.03 6 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 -0.03 -0.03 0.03 7 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 0.12 0.00 8 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 0.06 -0.34 -0.19 9 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 -0.12 0.00 10 1 0.13 0.43 -0.17 0.07 -0.14 0.06 0.06 0.34 -0.19 11 1 -0.34 0.00 -0.04 0.14 0.00 0.35 -0.47 0.04 0.00 12 1 0.34 0.00 0.04 -0.14 0.00 -0.35 -0.47 -0.04 0.00 13 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 -0.05 -0.02 14 1 0.01 0.15 0.12 0.00 0.18 0.17 -0.01 0.19 0.20 15 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 0.08 0.06 16 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 0.05 -0.02 17 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 -0.19 0.20 18 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 -0.08 0.06 19 8 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 20 8 0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 0.04 43 44 45 A A A Frequencies -- 1379.6284 1394.4743 1397.2937 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2754 0.2830 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 2 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 3 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 4 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 5 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 7 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 8 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 9 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 10 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 11 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 12 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 13 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 14 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 15 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 16 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 17 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 18 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 19 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 20 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 23 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 46 47 48 A A A Frequencies -- 1410.5445 1458.1007 1523.1322 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2594 1.1216 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 3 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 4 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.20 0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 6 1 0.20 0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 7 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 8 1 0.35 0.20 0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 9 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 10 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 0.01 0.00 0.00 11 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 12 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 13 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 14 1 -0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 15 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 16 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 17 1 0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 0.27 0.32 18 1 0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 19 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 23 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9179 1590.5956 1688.6072 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4806 4.9332 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 8 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 12 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 13 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 14 1 0.29 -0.26 0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 15 1 -0.32 -0.24 0.27 -0.05 -0.03 0.04 -0.04 0.00 0.05 16 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 17 1 0.29 0.26 0.31 0.05 0.05 0.04 0.04 0.01 0.06 18 1 -0.32 0.24 0.27 -0.05 0.03 0.04 -0.04 0.00 0.05 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 23 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3907 3066.3917 3068.2291 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0786 IR Inten -- 101.8266 16.5059 90.0727 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 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 -0.01 8 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 0.04 0.10 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.40 0.16 -0.19 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.40 0.17 -0.26 -0.02 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 -0.40 0.16 0.19 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.40 0.17 0.26 -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 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 23 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 55 56 57 A A A Frequencies -- 3073.4823 3076.0735 3087.0846 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7480 33.6963 75.0490 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 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 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 -0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 8 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 9 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 10 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 11 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 12 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 13 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 14 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 15 1 -0.06 0.03 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 16 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 17 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 18 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8730 3099.6173 3100.3843 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2323 0.1992 5.4674 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 6 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 8 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 11 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 12 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 13 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 14 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 15 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 -0.09 0.04 -0.06 16 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 17 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 18 1 0.05 0.02 0.03 0.37 0.17 0.26 -0.09 -0.04 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 61 62 63 A A A Frequencies -- 3119.0314 3183.2215 3205.5121 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4645 8.3748 31.6065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 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 0.04 -0.03 -0.02 -0.05 0.04 0.02 5 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 6 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 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 -0.01 0.00 0.00 -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 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 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 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 -- 897.205441528.164021667.70313 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18099 1.08217 Zero-point vibrational energy 525833.5 (Joules/Mol) 125.67723 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.24 229.55 340.47 360.27 503.51 (Kelvin) 527.83 571.59 703.72 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.80 1534.71 1571.99 1607.84 1637.58 1661.91 1682.43 1713.88 1738.60 1754.22 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.98 2006.33 2010.39 2029.46 2097.88 2191.44 2217.03 2288.51 2429.53 4290.99 4411.85 4414.49 4422.05 4425.78 4441.62 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.788 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.849017D-77 -77.071084 -177.462728 Total V=0 0.112424D+16 15.050859 34.655884 Vib (Bot) 0.212765D-90 -90.672100 -208.780225 Vib (Bot) 1 0.187434D+01 0.272848 0.628257 Vib (Bot) 2 0.126732D+01 0.102885 0.236902 Vib (Bot) 3 0.829866D+00 -0.080992 -0.186491 Vib (Bot) 4 0.779291D+00 -0.108300 -0.249370 Vib (Bot) 5 0.527226D+00 -0.278004 -0.640127 Vib (Bot) 6 0.497326D+00 -0.303359 -0.698509 Vib (Bot) 7 0.449535D+00 -0.347236 -0.799541 Vib (Bot) 8 0.339255D+00 -0.469473 -1.081003 Vib (Bot) 9 0.259569D+00 -0.585748 -1.348734 Vib (V=0) 0.281736D+02 1.449843 3.338387 Vib (V=0) 1 0.243988D+01 0.387369 0.891951 Vib (V=0) 2 0.186238D+01 0.270069 0.621858 Vib (V=0) 3 0.146885D+01 0.166979 0.384482 Vib (V=0) 4 0.142590D+01 0.154090 0.354805 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081066 0.186661 Vib (V=0) 7 0.117237D+01 0.069065 0.159028 Vib (V=0) 8 0.110423D+01 0.043060 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733437 13.201726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069221 0.000045871 0.000038318 2 6 0.000070699 -0.000032736 -0.000026941 3 6 0.000071382 0.000033316 -0.000026309 4 6 -0.000069355 -0.000045859 0.000038156 5 1 -0.000000674 0.000008892 -0.000004592 6 1 -0.000000566 -0.000008843 -0.000004430 7 6 -0.000050639 0.000087625 -0.000019967 8 1 -0.000019797 -0.000013896 0.000027702 9 6 -0.000052667 -0.000088377 -0.000018478 10 1 -0.000019277 0.000013418 0.000027932 11 1 -0.000000236 0.000013258 0.000003660 12 1 -0.000000128 -0.000013303 0.000003776 13 6 0.000003131 0.000059437 0.000021407 14 1 0.000043303 -0.000008874 -0.000009651 15 1 -0.000010354 -0.000010878 0.000020377 16 6 0.000002741 -0.000059404 0.000022351 17 1 0.000043353 0.000008699 -0.000010026 18 1 -0.000010265 0.000010673 0.000020180 19 8 0.000071072 -0.000088799 -0.000086258 20 8 0.000070776 0.000089787 -0.000083561 21 6 -0.000227029 0.000000039 0.000208313 22 1 0.000059783 0.000000376 -0.000116021 23 1 0.000093968 -0.000000421 -0.000025936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227029 RMS 0.000057806 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109651 RMS 0.000024763 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 --- 0.00335 0.00346 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 72.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055221 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R6 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R7 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R13 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R14 2.69871 -0.00005 0.00000 -0.00017 -0.00017 2.69854 R15 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R16 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R17 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R20 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R21 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R25 2.07300 -0.00009 0.00000 -0.00038 -0.00038 2.07262 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A3 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A4 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A5 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A7 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A8 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A9 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A10 1.85622 0.00000 0.00000 -0.00012 -0.00012 1.85611 A11 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A12 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A13 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A14 1.89964 0.00004 0.00000 0.00031 0.00031 1.89995 A15 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A16 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A18 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A19 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A20 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A21 1.98785 0.00001 0.00000 0.00041 0.00041 1.98825 A22 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A23 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A24 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A25 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A26 1.91034 0.00001 0.00000 -0.00004 -0.00004 1.91030 A27 1.98782 0.00001 0.00000 0.00043 0.00043 1.98825 A28 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A29 1.83115 0.00002 0.00000 -0.00001 -0.00002 1.83113 A30 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A31 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A32 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A33 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A34 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A35 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A36 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A37 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A38 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A39 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A40 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A41 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A42 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A43 1.90431 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A44 1.90431 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A45 1.89054 0.00000 0.00000 -0.00027 -0.00027 1.89027 A46 1.92851 -0.00002 0.00000 -0.00013 -0.00013 1.92838 A47 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A48 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A49 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A50 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 D1 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D2 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D3 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D4 2.12767 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D5 0.02379 0.00000 0.00000 -0.00031 -0.00031 0.02348 D6 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D9 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17196 0.00001 0.00000 0.00029 0.00029 -1.17167 D12 0.97521 0.00000 0.00000 0.00014 0.00014 0.97534 D13 3.01930 0.00002 0.00000 0.00029 0.00029 3.01958 D14 0.96324 0.00000 0.00000 0.00023 0.00023 0.96346 D15 3.11040 0.00000 0.00000 0.00008 0.00008 3.11048 D16 -1.12869 0.00001 0.00000 0.00022 0.00022 -1.12847 D17 3.08304 0.00001 0.00000 0.00023 0.00023 3.08327 D18 -1.05298 0.00001 0.00000 0.00008 0.00008 -1.05290 D19 0.99112 0.00002 0.00000 0.00023 0.00023 0.99134 D20 -0.95633 0.00000 0.00000 -0.00003 -0.00003 -0.95636 D21 -3.08729 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D22 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D23 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D24 -1.07838 -0.00001 0.00000 -0.00024 -0.00024 -1.07862 D25 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D26 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D27 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D28 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D29 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D30 -2.12767 0.00002 0.00000 0.00043 0.00043 -2.12724 D31 3.13292 0.00000 0.00000 0.00012 0.00012 3.13305 D32 -0.02378 0.00000 0.00000 0.00030 0.00030 -0.02348 D33 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D34 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D35 -0.97518 0.00000 0.00000 -0.00017 -0.00017 -0.97534 D36 1.17200 -0.00001 0.00000 -0.00033 -0.00033 1.17167 D37 -3.01926 -0.00002 0.00000 -0.00033 -0.00033 -3.01958 D38 -3.11038 0.00000 0.00000 -0.00010 -0.00010 -3.11048 D39 -0.96320 0.00000 0.00000 -0.00026 -0.00026 -0.96346 D40 1.12872 -0.00001 0.00000 -0.00026 -0.00026 1.12847 D41 1.05300 -0.00001 0.00000 -0.00011 -0.00011 1.05290 D42 -3.08300 -0.00001 0.00000 -0.00027 -0.00027 -3.08327 D43 -0.99108 -0.00002 0.00000 -0.00027 -0.00027 -0.99134 D44 3.08729 0.00001 0.00000 0.00025 0.00025 3.08754 D45 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D46 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D47 1.07837 0.00001 0.00000 0.00024 0.00024 1.07862 D48 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D49 -1.05258 -0.00001 0.00000 0.00002 0.00002 -1.05257 D50 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D51 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D52 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 -2.12168 0.00000 0.00000 0.00019 0.00019 -2.12149 D55 2.14027 0.00001 0.00000 0.00045 0.00045 2.14072 D56 2.12162 0.00000 0.00000 -0.00013 -0.00013 2.12149 D57 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D58 -2.02128 0.00001 0.00000 0.00030 0.00030 -2.02097 D59 -2.14033 -0.00001 0.00000 -0.00039 -0.00039 -2.14072 D60 2.02119 -0.00001 0.00000 -0.00022 -0.00022 2.02097 D61 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D62 -1.89049 0.00001 0.00000 0.00131 0.00131 -1.88918 D63 2.27789 0.00000 0.00000 0.00122 0.00122 2.27912 D64 0.19964 0.00000 0.00000 0.00137 0.00137 0.20101 D65 1.89056 -0.00001 0.00000 -0.00138 -0.00138 1.88918 D66 -0.19957 0.00000 0.00000 -0.00144 -0.00144 -0.20101 D67 -2.27782 0.00000 0.00000 -0.00130 -0.00130 -2.27912 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D70 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D71 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D74 2.09987 0.00001 0.00000 0.00012 0.00012 2.09998 D75 -2.07757 0.00001 0.00000 0.00016 0.00016 -2.07740 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33335 0.00000 0.00000 0.00236 0.00236 0.33571 D78 -1.78140 0.00004 0.00000 0.00278 0.00278 -1.77862 D79 2.40313 -0.00002 0.00000 0.00191 0.00191 2.40504 D80 -0.33338 0.00000 0.00000 -0.00232 -0.00232 -0.33571 D81 1.78137 -0.00004 0.00000 -0.00275 -0.00275 1.77862 D82 -2.40317 0.00002 0.00000 -0.00188 -0.00188 -2.40504 Item Value Threshold Converged? 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0.00009397,0.00000042,0.00002594|||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 10 minutes 22.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:41:10 2017.