Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11912. 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 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimu m (first calc).chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.3172 -0.26579 -1.75686 C 0.07796 -0.26579 -1.75686 C 0.7755 0.94196 -1.75686 C 0.07785 2.15047 -1.75806 C -1.31698 2.15039 -1.75854 C -2.01458 0.94218 -1.75755 H -1.63339 -0.81393 -2.61969 H 0.62747 -1.21831 -1.75555 H 1.87518 0.94204 -1.75623 H 0.62805 3.10261 -1.75812 H -1.8671 3.10267 -1.7595 H -2.64715 0.9416 -2.62054 C -3.00684 -0.52896 -3.85803 C -1.38331 1.24627 -3.77657 C -0.6838 0.09873 -3.78833 H -3.54648 -0.84856 -4.7818 H -0.72574 2.11588 -3.73998 H 0.4007 -0.01678 -3.76627 H -3.58994 -0.89308 -2.97813 O -2.86097 0.99927 -3.81698 O -1.58153 -1.10043 -3.83789 H -1.63339 -0.81296 -0.89342 H -2.64676 0.9428 -0.89427 Add virtual bond connecting atoms O20 and H12 Dist= 2.30D+00. Add virtual bond connecting atoms O21 and H7 Dist= 2.37D+00. The following ModRedundant input section has been read: B 2 15 F B 5 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,22) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,8) 1.0997 estimate D2E/DX2 ! ! R7 R(2,15) 2.2 Frozen ! ! R8 R(3,4) 1.3954 estimate D2E/DX2 ! ! R9 R(3,9) 1.0997 estimate D2E/DX2 ! ! R10 R(4,5) 1.3948 estimate D2E/DX2 ! ! R11 R(4,10) 1.0997 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.0998 estimate D2E/DX2 ! ! R14 R(5,14) 2.2123 Frozen ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! R16 R(6,23) 1.07 estimate D2E/DX2 ! ! R17 R(7,21) 1.2525 estimate D2E/DX2 ! ! R18 R(12,20) 1.2168 estimate D2E/DX2 ! ! R19 R(13,16) 1.1166 estimate D2E/DX2 ! ! R20 R(13,19) 1.1166 estimate D2E/DX2 ! ! R21 R(13,20) 1.5357 estimate D2E/DX2 ! ! R22 R(13,21) 1.5357 estimate D2E/DX2 ! ! R23 R(14,15) 1.344 estimate D2E/DX2 ! ! R24 R(14,17) 1.0909 estimate D2E/DX2 ! ! R25 R(14,20) 1.4987 estimate D2E/DX2 ! ! R26 R(15,18) 1.0909 estimate D2E/DX2 ! ! R27 R(15,21) 1.4988 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1881 estimate D2E/DX2 ! ! A3 A(2,1,22) 107.1881 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1881 estimate D2E/DX2 ! ! A5 A(6,1,22) 107.1881 estimate D2E/DX2 ! ! A6 A(7,1,22) 107.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A9 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A11 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A12 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A14 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A15 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A17 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A18 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A19 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A20 A(1,6,12) 107.1877 estimate D2E/DX2 ! ! A21 A(1,6,23) 107.1877 estimate D2E/DX2 ! ! A22 A(5,6,12) 107.1877 estimate D2E/DX2 ! ! A23 A(5,6,23) 107.1877 estimate D2E/DX2 ! ! A24 A(12,6,23) 107.5431 estimate D2E/DX2 ! ! A25 A(1,7,21) 152.777 estimate D2E/DX2 ! ! A26 A(6,12,20) 153.7568 estimate D2E/DX2 ! ! A27 A(16,13,19) 107.8319 estimate D2E/DX2 ! ! A28 A(16,13,20) 110.6623 estimate D2E/DX2 ! ! A29 A(16,13,21) 110.6643 estimate D2E/DX2 ! ! A30 A(19,13,20) 110.673 estimate D2E/DX2 ! ! A31 A(19,13,21) 110.6696 estimate D2E/DX2 ! ! A32 A(20,13,21) 106.3677 estimate D2E/DX2 ! ! A33 A(15,14,17) 111.5436 estimate D2E/DX2 ! ! A34 A(15,14,20) 111.8518 estimate D2E/DX2 ! ! A35 A(17,14,20) 136.6046 estimate D2E/DX2 ! ! A36 A(14,15,18) 127.4219 estimate D2E/DX2 ! ! A37 A(14,15,21) 111.8196 estimate D2E/DX2 ! ! A38 A(18,15,21) 120.7585 estimate D2E/DX2 ! ! A39 A(12,20,13) 89.7599 estimate D2E/DX2 ! ! A40 A(12,20,14) 78.933 estimate D2E/DX2 ! ! A41 A(13,20,14) 104.9736 estimate D2E/DX2 ! ! A42 A(7,21,13) 83.6391 estimate D2E/DX2 ! ! A43 A(7,21,15) 79.0253 estimate D2E/DX2 ! ! A44 A(13,21,15) 104.9874 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 122.427 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -57.6521 estimate D2E/DX2 ! ! D5 D(22,1,2,3) -122.3623 estimate D2E/DX2 ! ! D6 D(22,1,2,8) 57.5586 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 122.4098 estimate D2E/DX2 ! ! D9 D(2,1,6,23) -122.3801 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -122.3797 estimate D2E/DX2 ! ! D11 D(7,1,6,12) 0.0152 estimate D2E/DX2 ! ! D12 D(7,1,6,23) 115.2253 estimate D2E/DX2 ! ! D13 D(22,1,6,5) 122.4095 estimate D2E/DX2 ! ! D14 D(22,1,6,12) -115.1955 estimate D2E/DX2 ! ! D15 D(22,1,6,23) 0.0146 estimate D2E/DX2 ! ! D16 D(2,1,7,21) -45.8906 estimate D2E/DX2 ! ! D17 D(6,1,7,21) 84.1624 estimate D2E/DX2 ! ! D18 D(22,1,7,21) -160.8641 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D20 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D21 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D22 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D24 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D26 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D28 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D29 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D30 D(10,4,5,11) 0.0311 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D32 D(4,5,6,12) -122.4326 estimate D2E/DX2 ! ! D33 D(4,5,6,23) 122.3573 estimate D2E/DX2 ! ! D34 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D35 D(11,5,6,12) 57.5801 estimate D2E/DX2 ! ! D36 D(11,5,6,23) -57.63 estimate D2E/DX2 ! ! D37 D(1,6,12,20) -71.2691 estimate D2E/DX2 ! ! D38 D(5,6,12,20) 58.7854 estimate D2E/DX2 ! ! D39 D(23,6,12,20) 173.7581 estimate D2E/DX2 ! ! D40 D(1,7,21,13) -115.0821 estimate D2E/DX2 ! ! D41 D(1,7,21,15) -8.4232 estimate D2E/DX2 ! ! D42 D(6,12,20,13) 100.6887 estimate D2E/DX2 ! ! D43 D(6,12,20,14) -4.6243 estimate D2E/DX2 ! ! D44 D(16,13,20,12) 161.3161 estimate D2E/DX2 ! ! D45 D(16,13,20,14) -120.2106 estimate D2E/DX2 ! ! D46 D(19,13,20,12) 41.8377 estimate D2E/DX2 ! ! D47 D(19,13,20,14) 120.3109 estimate D2E/DX2 ! ! D48 D(21,13,20,12) -78.4293 estimate D2E/DX2 ! ! D49 D(21,13,20,14) 0.0439 estimate D2E/DX2 ! ! D50 D(16,13,21,7) -162.9916 estimate D2E/DX2 ! ! D51 D(16,13,21,15) 120.1962 estimate D2E/DX2 ! ! D52 D(19,13,21,7) -43.514 estimate D2E/DX2 ! ! D53 D(19,13,21,15) -120.3261 estimate D2E/DX2 ! ! D54 D(20,13,21,7) 76.7552 estimate D2E/DX2 ! ! D55 D(20,13,21,15) -0.057 estimate D2E/DX2 ! ! D56 D(17,14,15,18) -0.0268 estimate D2E/DX2 ! ! D57 D(17,14,15,21) 179.9715 estimate D2E/DX2 ! ! D58 D(20,14,15,18) 179.9769 estimate D2E/DX2 ! ! D59 D(20,14,15,21) -0.0248 estimate D2E/DX2 ! ! D60 D(15,14,20,12) 86.7345 estimate D2E/DX2 ! ! D61 D(15,14,20,13) -0.0132 estimate D2E/DX2 ! ! D62 D(17,14,20,12) -93.2605 estimate D2E/DX2 ! ! D63 D(17,14,20,13) 179.9918 estimate D2E/DX2 ! ! D64 D(14,15,21,7) -80.2332 estimate D2E/DX2 ! ! D65 D(14,15,21,13) 0.0519 estimate D2E/DX2 ! ! D66 D(18,15,21,7) 99.7652 estimate D2E/DX2 ! ! D67 D(18,15,21,13) -179.9497 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317198 -0.265794 -1.756864 2 6 0 0.077962 -0.265794 -1.756864 3 6 0 0.775500 0.941957 -1.756864 4 6 0 0.077846 2.150466 -1.758063 5 6 0 -1.316979 2.150388 -1.758542 6 6 0 -2.014580 0.942182 -1.757546 7 1 0 -1.633393 -0.813930 -2.619690 8 1 0 0.627470 -1.218307 -1.755549 9 1 0 1.875180 0.942037 -1.756230 10 1 0 0.628046 3.102609 -1.758122 11 1 0 -1.867101 3.102669 -1.759495 12 1 0 -2.647151 0.941599 -2.620537 13 6 0 -3.006836 -0.528959 -3.858030 14 6 0 -1.383309 1.246275 -3.776574 15 6 0 -0.683801 0.098733 -3.788326 16 1 0 -3.546479 -0.848556 -4.781802 17 1 0 -0.725736 2.115882 -3.739978 18 1 0 0.400697 -0.016785 -3.766272 19 1 0 -3.589942 -0.893076 -2.978126 20 8 0 -2.860971 0.999272 -3.816976 21 8 0 -1.581532 -1.100434 -3.837887 22 1 0 -1.633393 -0.812955 -0.893420 23 1 0 -2.646763 0.942798 -0.894271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.070000 1.993403 3.103284 3.529643 3.103042 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 1.993115 3.103220 3.529939 3.103358 1.993380 13 C 2.709064 3.741675 4.569962 4.593957 3.800311 14 C 2.523876 2.915629 2.971917 2.650834 2.212300 15 C 2.158914 2.200000 2.639588 2.985244 2.954695 16 H 3.802572 4.756725 5.570968 5.592214 4.806707 17 H 3.155147 3.201726 2.750373 2.138908 2.068054 18 H 2.655350 2.050337 2.257738 2.972223 3.417312 19 H 2.655246 3.916438 4.890390 4.919793 3.989538 20 O 2.868394 3.805493 4.179864 3.768423 2.818887 21 O 2.257687 2.789480 3.749348 4.200898 3.868010 22 H 1.070000 1.993403 3.102905 3.529562 3.103217 23 H 1.993115 3.103045 3.529299 3.102917 1.993380 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 3.412938 2.453928 0.000000 9 H 3.889760 4.017346 2.494768 0.000000 10 H 3.413344 4.603877 4.320917 2.494678 0.000000 11 H 2.165516 4.016752 4.989362 4.321228 2.495147 12 H 1.070000 2.027212 4.017032 4.604183 4.017541 13 C 2.749701 1.871107 4.254857 5.515022 5.550699 14 C 2.137159 2.375998 3.768546 3.846050 3.400834 15 C 2.570301 1.760792 2.754307 3.374753 3.855638 16 H 3.834003 2.887183 5.168827 6.461787 6.494690 17 H 2.639835 3.265377 4.109251 3.475332 2.595016 18 H 3.284533 2.467308 2.353314 2.670900 3.716849 19 H 2.709197 1.990685 4.403071 5.893066 5.936778 20 O 2.227305 2.495625 4.619129 5.165373 4.564662 21 O 2.947477 1.252508 3.038044 4.522592 5.183939 22 H 1.993119 1.726270 2.453381 4.016780 4.603635 23 H 1.070000 2.662721 4.016563 4.603362 4.016888 11 12 13 14 15 11 H 0.000000 12 H 2.453588 0.000000 13 C 4.346442 1.955327 0.000000 14 C 2.783677 1.739697 2.407059 0.000000 15 C 3.813133 2.434933 2.407353 1.343987 0.000000 16 H 5.250412 2.946950 1.116562 3.174603 3.174787 17 H 2.489734 2.514741 3.494644 1.090852 2.018164 18 H 4.347533 3.394198 3.447031 2.185887 1.090855 19 H 4.518763 2.093504 1.116613 3.175464 3.175810 20 O 3.105685 1.216762 1.535725 1.498709 2.356239 21 O 4.697588 2.605260 1.535735 2.355863 1.498792 22 H 4.017066 2.662537 3.279620 3.551837 3.180154 23 H 2.453880 1.726267 3.328602 3.161659 3.597391 16 17 18 19 20 16 H 0.000000 17 H 4.222544 0.000000 18 H 4.159728 2.412013 0.000000 19 H 1.804749 4.223497 4.161040 0.000000 20 O 2.194375 2.410804 3.416638 2.194549 0.000000 21 O 2.194410 3.329663 2.260233 2.194515 2.458895 22 H 4.333668 4.183876 3.608973 2.860158 3.652163 23 H 4.373938 3.628295 4.296068 2.932997 2.931088 21 22 23 21 O 0.000000 22 H 2.958921 0.000000 23 H 3.738233 2.027212 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139700 0.638884 1.068899 2 6 0 -1.118329 1.387566 0.414505 3 6 0 -2.136903 0.742862 -0.286984 4 6 0 -2.176483 -0.651166 -0.335290 5 6 0 -1.197787 -1.399597 0.318576 6 6 0 -0.179529 -0.754555 1.021059 7 1 0 0.807274 0.941901 0.673526 8 1 0 -1.087085 2.486102 0.453054 9 1 0 -2.908659 1.332907 -0.802285 10 1 0 -2.979656 -1.159270 -0.888500 11 1 0 -1.228701 -2.498271 0.280686 12 1 0 0.749497 -1.083303 0.604244 13 6 0 2.341810 -0.020908 0.205298 14 6 0 0.379227 -0.648469 -1.039035 15 6 0 0.398068 0.695268 -1.021205 16 1 0 3.379622 -0.029904 -0.206501 17 1 0 -0.483693 -1.029749 -1.586714 18 1 0 -0.324418 1.374445 -1.475843 19 1 0 2.415836 -0.037018 1.319338 20 8 0 1.546682 -1.232541 -0.302803 21 8 0 1.581161 1.225886 -0.269464 22 1 0 -0.163429 0.920643 2.100863 23 1 0 -0.221575 -1.104542 2.031327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1984400 1.2342564 1.0449032 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 396.7318316469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.335025384284 A.U. after 19 cycles NFock= 18 Conv=0.43D-08 -V/T= 1.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.26795 -1.09615 -1.09425 -0.98203 -0.96605 Alpha occ. eigenvalues -- -0.95203 -0.89497 -0.79277 -0.77496 -0.76277 Alpha occ. eigenvalues -- -0.70025 -0.65801 -0.63427 -0.59892 -0.59212 Alpha occ. eigenvalues -- -0.58023 -0.54838 -0.53485 -0.52932 -0.50960 Alpha occ. eigenvalues -- -0.50518 -0.49592 -0.48297 -0.43088 -0.41631 Alpha occ. eigenvalues -- -0.40406 -0.38079 -0.34705 -0.33079 -0.27777 Alpha virt. eigenvalues -- 0.01614 0.01754 0.02486 0.03472 0.07102 Alpha virt. eigenvalues -- 0.08499 0.11339 0.15477 0.15860 0.16798 Alpha virt. eigenvalues -- 0.17582 0.17631 0.19084 0.19714 0.19846 Alpha virt. eigenvalues -- 0.20858 0.20866 0.22028 0.22163 0.22945 Alpha virt. eigenvalues -- 0.23730 0.24021 0.24692 0.25367 0.27734 Alpha virt. eigenvalues -- 0.28708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.458036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.052975 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.234141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.255423 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.030074 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.478316 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.738169 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873954 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861721 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859558 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.875044 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.727021 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.830625 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019675 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.998630 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857859 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.775156 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.789053 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.852493 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.354771 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.384295 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.848516 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.844494 Mulliken charges: 1 1 C -0.458036 2 C -0.052975 3 C -0.234141 4 C -0.255423 5 C -0.030074 6 C -0.478316 7 H 0.261831 8 H 0.126046 9 H 0.138279 10 H 0.140442 11 H 0.124956 12 H 0.272979 13 C 0.169375 14 C -0.019675 15 C 0.001370 16 H 0.142141 17 H 0.224844 18 H 0.210947 19 H 0.147507 20 O -0.354771 21 O -0.384295 22 H 0.151484 23 H 0.155506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044721 2 C 0.073071 3 C -0.095862 4 C -0.114981 5 C 0.094882 6 C -0.049832 13 C 0.459023 14 C 0.205169 15 C 0.212317 20 O -0.354771 21 O -0.384295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7043 Y= 0.0239 Z= -0.3981 Tot= 1.7503 N-N= 3.967318316469D+02 E-N=-7.158160358860D+02 KE=-3.789441054670D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009672924 -0.075967355 0.118166229 2 6 0.120798464 0.031748995 0.023662326 3 6 0.024597870 -0.054748228 0.013953997 4 6 -0.034151577 0.049287770 0.014640629 5 6 0.085579351 0.088136517 0.024112646 6 6 -0.054727032 0.050657341 0.124287418 7 1 -0.025300087 -0.063294705 0.072419712 8 1 -0.002066221 0.003281277 0.002425567 9 1 -0.006561492 0.000905568 0.000953899 10 1 -0.002533109 -0.006097441 0.001024614 11 1 0.001937927 -0.003528124 0.001863295 12 1 -0.074497835 0.014445066 0.070895176 13 6 0.000245445 0.000315798 -0.046825225 14 6 0.014762867 -0.010003614 -0.098122022 15 6 0.002090122 -0.018821829 -0.091466308 16 1 0.015501188 0.009426453 0.003926126 17 1 -0.031179230 0.021861400 -0.020368075 18 1 -0.007967437 -0.015252865 -0.020002916 19 1 0.011333433 0.007362512 -0.003788788 20 8 0.013100241 -0.027406256 -0.125244441 21 8 -0.021591591 0.019971330 -0.114792121 22 1 -0.010415486 -0.026668890 0.024424486 23 1 -0.028628737 0.004389281 0.023853776 ------------------------------------------------------------------- Cartesian Forces: Max 0.125244441 RMS 0.047931736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153898778 RMS 0.033413807 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 --- 0.00552 0.00687 0.01018 0.01158 0.01443 Eigenvalues --- 0.01794 0.02152 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.03861 0.04587 0.04839 Eigenvalues --- 0.05640 0.06701 0.06753 0.07128 0.08054 Eigenvalues --- 0.08371 0.08819 0.08970 0.11452 0.11695 Eigenvalues --- 0.13620 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18279 0.18394 0.20071 Eigenvalues --- 0.20574 0.22000 0.22303 0.26672 0.27512 Eigenvalues --- 0.29991 0.31428 0.31910 0.31915 0.32547 Eigenvalues --- 0.33709 0.33718 0.33718 0.33720 0.34714 Eigenvalues --- 0.34714 0.35164 0.37230 0.37230 0.39431 Eigenvalues --- 0.41463 0.44262 0.45631 0.46229 0.46465 Eigenvalues --- 0.518751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.58176993D-01 EMin= 5.51792872D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.05458107 RMS(Int)= 0.00165844 Iteration 2 RMS(Cart)= 0.00255687 RMS(Int)= 0.00056151 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00056150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056150 Iteration 1 RMS(Cart)= 0.00010736 RMS(Int)= 0.00001820 Iteration 2 RMS(Cart)= 0.00000843 RMS(Int)= 0.00001888 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00001904 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.07848 0.00000 0.05204 0.05240 2.68887 R2 2.63584 0.11413 0.00000 0.08581 0.08768 2.72352 R3 2.02201 0.08995 0.00000 0.06566 0.06652 2.08853 R4 2.02201 0.03642 0.00000 0.02703 0.02703 2.04904 R5 2.63562 -0.01589 0.00000 -0.01259 -0.01280 2.62282 R6 2.07805 -0.00387 0.00000 -0.00304 -0.00304 2.07500 R7 4.15740 0.10499 0.00000 0.00000 0.00000 4.15740 R8 2.63697 0.04366 0.00000 0.02360 0.02318 2.66015 R9 2.07809 -0.00656 0.00000 -0.00516 -0.00516 2.07294 R10 2.63584 -0.01474 0.00000 -0.01190 -0.01212 2.62372 R11 2.07809 -0.00655 0.00000 -0.00514 -0.00514 2.07295 R12 2.63643 0.07364 0.00000 0.04878 0.04918 2.68561 R13 2.07825 -0.00403 0.00000 -0.00316 -0.00316 2.07508 R14 4.18064 0.11054 0.00000 0.00000 0.00000 4.18064 R15 2.02201 0.09994 0.00000 0.07445 0.07531 2.09731 R16 2.02201 0.03616 0.00000 0.02684 0.02684 2.04884 R17 2.36690 0.14495 0.00000 0.14147 0.14222 2.50912 R18 2.29935 0.15390 0.00000 0.14406 0.14473 2.44408 R19 2.11000 -0.01344 0.00000 -0.01089 -0.01089 2.09911 R20 2.11009 -0.01130 0.00000 -0.00916 -0.00916 2.10093 R21 2.90210 -0.01100 0.00000 -0.01766 -0.01854 2.88356 R22 2.90212 -0.01355 0.00000 -0.01947 -0.02032 2.88180 R23 2.53977 0.05901 0.00000 0.03393 0.03356 2.57333 R24 2.06141 -0.00205 0.00000 -0.00159 -0.00159 2.05983 R25 2.83215 0.00773 0.00000 0.00654 0.00635 2.83850 R26 2.06142 -0.00671 0.00000 -0.00519 -0.00519 2.05623 R27 2.83231 0.00878 0.00000 0.00796 0.00770 2.84001 A1 2.09437 -0.02591 0.00000 -0.02388 -0.02427 2.07010 A2 1.87078 0.00579 0.00000 -0.01495 -0.01663 1.85415 A3 1.87078 0.01411 0.00000 0.02007 0.02031 1.89109 A4 1.87078 -0.01744 0.00000 -0.01332 -0.01220 1.85859 A5 1.87078 0.01873 0.00000 0.02268 0.02252 1.89330 A6 1.87699 0.00779 0.00000 0.01315 0.01279 1.88978 A7 2.09455 0.01659 0.00000 0.02102 0.02133 2.11588 A8 2.09406 -0.00847 0.00000 -0.01071 -0.01090 2.08316 A9 2.09458 -0.00813 0.00000 -0.01033 -0.01053 2.08405 A10 2.09429 0.00889 0.00000 0.00269 0.00235 2.09665 A11 2.09462 -0.00350 0.00000 -0.00029 -0.00017 2.09444 A12 2.09427 -0.00539 0.00000 -0.00240 -0.00228 2.09199 A13 2.09429 0.00916 0.00000 0.00290 0.00255 2.09684 A14 2.09407 -0.00547 0.00000 -0.00244 -0.00231 2.09176 A15 2.09483 -0.00369 0.00000 -0.00045 -0.00032 2.09451 A16 2.09448 0.01817 0.00000 0.02244 0.02272 2.11720 A17 2.09459 -0.00899 0.00000 -0.01112 -0.01130 2.08329 A18 2.09411 -0.00918 0.00000 -0.01133 -0.01150 2.08261 A19 2.09440 -0.02692 0.00000 -0.02521 -0.02549 2.06890 A20 1.87078 -0.01246 0.00000 -0.00555 -0.00467 1.86611 A21 1.87078 0.01776 0.00000 0.02110 0.02093 1.89171 A22 1.87078 0.00223 0.00000 -0.02076 -0.02225 1.84853 A23 1.87078 0.01553 0.00000 0.02196 0.02214 1.89292 A24 1.87698 0.00685 0.00000 0.01216 0.01184 1.88882 A25 2.66646 -0.04892 0.00000 -0.05946 -0.05767 2.60879 A26 2.68356 -0.05476 0.00000 -0.06417 -0.06229 2.62127 A27 1.88202 0.00915 0.00000 0.01109 0.01107 1.89309 A28 1.93142 -0.00788 0.00000 -0.00462 -0.00442 1.92700 A29 1.93146 -0.00795 0.00000 -0.00468 -0.00447 1.92699 A30 1.93161 -0.00407 0.00000 -0.00464 -0.00473 1.92688 A31 1.93155 -0.00349 0.00000 -0.00391 -0.00400 1.92755 A32 1.85647 0.01381 0.00000 0.00632 0.00613 1.86260 A33 1.94680 0.04605 0.00000 0.05062 0.05057 1.99737 A34 1.95218 -0.01349 0.00000 -0.01329 -0.01343 1.93875 A35 2.38420 -0.03256 0.00000 -0.03733 -0.03735 2.34685 A36 2.22393 0.02186 0.00000 0.02346 0.02346 2.24740 A37 1.95162 -0.00963 0.00000 -0.00879 -0.00903 1.94259 A38 2.10763 -0.01222 0.00000 -0.01467 -0.01467 2.09297 A39 1.56661 0.02721 0.00000 0.03098 0.03014 1.59675 A40 1.37764 0.02594 0.00000 0.02834 0.02866 1.40631 A41 1.83214 0.00558 0.00000 0.00915 0.00928 1.84142 A42 1.45978 0.02772 0.00000 0.02993 0.02936 1.48914 A43 1.37925 0.02469 0.00000 0.02686 0.02732 1.40657 A44 1.83238 0.00372 0.00000 0.00659 0.00676 1.83914 D1 0.00056 0.02027 0.00000 0.03064 0.02991 0.03047 D2 3.14078 0.01251 0.00000 0.01753 0.01680 -3.12561 D3 2.13675 -0.01748 0.00000 -0.01822 -0.01702 2.11974 D4 -1.00622 -0.02524 0.00000 -0.03134 -0.03012 -1.03634 D5 -2.13562 0.00121 0.00000 -0.00054 -0.00063 -2.13626 D6 1.00459 -0.00655 0.00000 -0.01365 -0.01374 0.99085 D7 0.00026 0.00020 0.00000 0.00008 0.00006 0.00032 D8 2.13645 -0.02745 0.00000 -0.05167 -0.05135 2.08511 D9 -2.13594 -0.01695 0.00000 -0.03004 -0.02957 -2.16550 D10 -2.13593 0.02661 0.00000 0.04974 0.04927 -2.08666 D11 0.00027 -0.00103 0.00000 -0.00201 -0.00213 -0.00187 D12 2.01106 0.00947 0.00000 0.01962 0.01964 2.03071 D13 2.13645 0.01699 0.00000 0.02999 0.02951 2.16596 D14 -2.01054 -0.01065 0.00000 -0.02176 -0.02189 -2.03244 D15 0.00025 -0.00015 0.00000 -0.00013 -0.00012 0.00014 D16 -0.80094 0.02768 0.00000 0.03079 0.02993 -0.77101 D17 1.46891 -0.01218 0.00000 -0.01758 -0.01774 1.45117 D18 -2.80761 0.00470 0.00000 0.00851 0.00852 -2.79909 D19 -0.00099 -0.02045 0.00000 -0.03076 -0.03047 -0.03146 D20 3.14093 -0.00999 0.00000 -0.01562 -0.01551 3.12542 D21 -3.14120 -0.01269 0.00000 -0.01764 -0.01736 3.12462 D22 0.00072 -0.00222 0.00000 -0.00251 -0.00240 -0.00168 D23 0.00060 0.00016 0.00000 0.00014 0.00016 0.00075 D24 -3.14153 0.01028 0.00000 0.01487 0.01469 -3.12684 D25 -3.14132 -0.01031 0.00000 -0.01499 -0.01478 3.12708 D26 -0.00026 -0.00018 0.00000 -0.00026 -0.00025 -0.00052 D27 0.00023 0.02033 0.00000 0.03059 0.03032 0.03055 D28 -3.14158 0.01187 0.00000 0.01657 0.01629 -3.12530 D29 -3.14083 0.01020 0.00000 0.01585 0.01577 -3.12506 D30 0.00054 0.00174 0.00000 0.00183 0.00174 0.00228 D31 -0.00066 -0.02049 0.00000 -0.03069 -0.02994 -0.03060 D32 -2.13685 0.01432 0.00000 0.01364 0.01239 -2.12446 D33 2.13554 -0.00225 0.00000 -0.00099 -0.00090 2.13463 D34 3.14116 -0.01203 0.00000 -0.01668 -0.01591 3.12524 D35 1.00496 0.02277 0.00000 0.02766 0.02642 1.03138 D36 -1.00583 0.00621 0.00000 0.01303 0.01312 -0.99271 D37 -1.24388 0.00971 0.00000 0.01212 0.01234 -1.23154 D38 1.02600 -0.03046 0.00000 -0.03661 -0.03571 0.99029 D39 3.03265 -0.00805 0.00000 -0.01549 -0.01550 3.01715 D40 -2.00856 0.02175 0.00000 0.02779 0.02618 -1.98238 D41 -0.14701 0.01475 0.00000 0.02287 0.02257 -0.12445 D42 1.75735 -0.01711 0.00000 -0.01990 -0.01834 1.73901 D43 -0.08071 -0.01576 0.00000 -0.02128 -0.02112 -0.10183 D44 2.81550 -0.01441 0.00000 -0.01244 -0.01254 2.80295 D45 -2.09807 0.01961 0.00000 0.02488 0.02512 -2.07295 D46 0.73020 -0.01812 0.00000 -0.02031 -0.02046 0.70975 D47 2.09982 0.01590 0.00000 0.01701 0.01721 2.11703 D48 -1.36885 -0.02003 0.00000 -0.01684 -0.01670 -1.38555 D49 0.00077 0.01399 0.00000 0.02049 0.02096 0.02173 D50 -2.84474 0.01412 0.00000 0.01168 0.01176 -2.83299 D51 2.09782 -0.01950 0.00000 -0.02438 -0.02458 2.07324 D52 -0.75946 0.01815 0.00000 0.01998 0.02011 -0.73935 D53 -2.10009 -0.01547 0.00000 -0.01607 -0.01623 -2.11631 D54 1.33963 0.01969 0.00000 0.01603 0.01588 1.35551 D55 -0.00099 -0.01393 0.00000 -0.02002 -0.02046 -0.02145 D56 -0.00047 -0.00305 0.00000 -0.00418 -0.00389 -0.00436 D57 3.14109 0.01386 0.00000 0.01933 0.01981 -3.12228 D58 3.14119 -0.01678 0.00000 -0.02261 -0.02281 3.11837 D59 -0.00043 0.00013 0.00000 0.00090 0.00089 0.00045 D60 1.51380 0.02570 0.00000 0.02493 0.02407 1.53787 D61 -0.00023 -0.00911 0.00000 -0.01377 -0.01394 -0.01417 D62 -1.62770 0.00711 0.00000 -0.00003 -0.00007 -1.62778 D63 3.14145 -0.02769 0.00000 -0.03873 -0.03809 3.10336 D64 -1.40033 -0.02719 0.00000 -0.02604 -0.02531 -1.42564 D65 0.00091 0.00890 0.00000 0.01237 0.01256 0.01346 D66 1.74123 -0.01156 0.00000 -0.00431 -0.00399 1.73724 D67 -3.14071 0.02454 0.00000 0.03410 0.03388 -3.10684 Item Value Threshold Converged? Maximum Force 0.145267 0.000450 NO RMS Force 0.030781 0.000300 NO Maximum Displacement 0.208682 0.001800 NO RMS Displacement 0.053599 0.001200 NO Predicted change in Energy=-1.080279D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325505 -0.297492 -1.672834 2 6 0 0.095127 -0.265120 -1.746151 3 6 0 0.786594 0.937748 -1.782937 4 6 0 0.083371 2.157201 -1.786141 5 6 0 -1.304604 2.161638 -1.751616 6 6 0 -2.045270 0.951132 -1.675462 7 1 0 -1.668037 -0.858894 -2.561073 8 1 0 0.655083 -1.209552 -1.760279 9 1 0 1.882772 0.939268 -1.824101 10 1 0 0.634085 3.104918 -1.829308 11 1 0 -1.840620 3.119833 -1.770149 12 1 0 -2.705305 0.941609 -2.567668 13 6 0 -2.996335 -0.526013 -3.933315 14 6 0 -1.382046 1.256424 -3.768758 15 6 0 -0.674382 0.093017 -3.775829 16 1 0 -3.487333 -0.819191 -4.885598 17 1 0 -0.769239 2.156797 -3.724902 18 1 0 0.404101 -0.048615 -3.747572 19 1 0 -3.611391 -0.905627 -3.088556 20 8 0 -2.858265 0.991410 -3.850977 21 8 0 -1.584920 -1.099341 -3.864241 22 1 0 -1.609029 -0.855739 -0.787571 23 1 0 -2.671313 0.986863 -0.790994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422891 0.000000 3 C 2.449266 1.387937 0.000000 4 C 2.832541 2.422679 1.407693 0.000000 5 C 2.460480 2.801505 2.423221 1.388412 0.000000 6 C 1.441225 2.462836 2.833934 2.449074 1.421165 7 H 1.105201 2.031112 3.139846 3.572783 3.148161 8 H 2.182254 1.098045 2.151443 3.415048 3.899407 9 H 3.441730 2.156920 1.096952 2.173165 3.414500 10 H 3.929487 3.413875 2.173024 1.096958 2.157389 11 H 3.457299 3.899435 3.415247 2.151432 1.098086 12 H 2.059113 3.158085 3.578991 3.140886 2.028885 13 C 2.820225 3.795904 4.591000 4.614605 3.852951 14 C 2.609741 2.930541 2.957709 2.624808 2.212300 15 C 2.235855 2.200000 2.611445 2.965452 2.962062 16 H 3.907368 4.795534 5.565950 5.587081 4.844738 17 H 3.247145 3.244729 2.770907 2.117956 2.044626 18 H 2.712566 2.036670 2.231368 2.969125 3.433472 19 H 2.756696 3.993818 4.944184 4.972773 4.064086 20 O 2.958873 3.838188 4.191023 3.778338 2.861925 21 O 2.347877 2.829274 3.755748 4.207940 3.895606 22 H 1.084304 2.042511 3.153784 3.597105 3.182235 23 H 2.058739 3.183233 3.597706 3.154092 2.042250 6 7 8 9 10 6 C 0.000000 7 H 2.050075 0.000000 8 H 3.459430 2.482160 0.000000 9 H 3.930871 4.047810 2.475626 0.000000 10 H 3.441134 4.641880 4.315073 2.499857 0.000000 11 H 2.180392 4.060248 4.997220 4.315255 2.475457 12 H 1.109851 2.077927 4.070820 4.647941 4.046802 13 C 2.860836 1.938617 4.303738 5.513758 5.548914 14 C 2.216970 2.452522 3.776893 3.813308 3.353085 15 C 2.650893 1.835516 2.743466 3.326323 3.817405 16 H 3.939361 2.952090 5.203807 6.426740 6.459537 17 H 2.698534 3.355105 4.149788 3.482612 2.541953 18 H 3.360439 2.521525 2.315188 2.619565 3.698297 19 H 2.810183 2.014211 4.478782 5.931975 5.974466 20 O 2.322810 2.550318 4.643153 5.156393 4.555279 21 O 3.034323 1.327769 3.075129 4.510321 5.171144 22 H 2.059961 1.774486 2.489487 4.060680 4.669429 23 H 1.084201 2.747101 4.102275 4.670040 4.060776 11 12 13 14 15 11 H 0.000000 12 H 2.475556 0.000000 13 C 4.393991 2.025735 0.000000 14 C 2.770744 1.814591 2.410412 0.000000 15 C 3.813722 2.510858 2.408208 1.361746 0.000000 16 H 5.285224 3.014097 1.110799 3.160339 3.158544 17 H 2.428241 2.562074 3.492973 1.090013 2.066587 18 H 4.357526 3.470032 3.438804 2.212215 1.088111 19 H 4.591095 2.122404 1.111764 3.179170 3.177366 20 O 3.145732 1.293352 1.525915 1.502070 2.362647 21 O 4.717206 2.664927 1.524981 2.366411 1.502868 22 H 4.101739 2.756996 3.453845 3.660632 3.271603 23 H 2.489650 1.777576 3.502659 3.256064 3.700802 16 17 18 19 20 16 H 0.000000 17 H 4.194253 0.000000 18 H 4.127003 2.498216 0.000000 19 H 1.803392 4.226253 4.158479 0.000000 20 O 2.178174 2.395423 3.425694 2.178815 0.000000 21 O 2.177345 3.359641 2.252519 2.178485 2.448024 22 H 4.508125 4.290516 3.669570 3.050652 3.789064 23 H 4.549011 3.687065 4.389959 3.121547 3.065692 21 22 23 21 O 0.000000 22 H 3.086393 0.000000 23 H 3.870058 2.126885 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181393 0.661612 1.149322 2 6 0 -1.141340 1.395662 0.398130 3 6 0 -2.123457 0.750428 -0.340444 4 6 0 -2.162173 -0.655922 -0.388177 5 6 0 -1.218706 -1.403193 0.304026 6 6 0 -0.221604 -0.778236 1.100848 7 1 0 0.809197 0.961005 0.761297 8 1 0 -1.112504 2.493212 0.414133 9 1 0 -2.862801 1.336491 -0.900091 10 1 0 -2.931958 -1.160982 -0.984550 11 1 0 -1.251463 -2.499227 0.245460 12 1 0 0.752385 -1.114879 0.688798 13 6 0 2.374059 -0.017926 0.168730 14 6 0 0.383265 -0.660462 -1.028757 15 6 0 0.400438 0.701034 -1.009141 16 1 0 3.388083 -0.023922 -0.284696 17 1 0 -0.458970 -1.093143 -1.568717 18 1 0 -0.304187 1.397838 -1.458533 19 1 0 2.482890 -0.034930 1.275024 20 8 0 1.571953 -1.226286 -0.305514 21 8 0 1.602016 1.221317 -0.271490 22 1 0 -0.248722 0.972588 2.185892 23 1 0 -0.308237 -1.152276 2.114791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1336099 1.2061729 1.0317053 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 393.5403098897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000882 0.005314 -0.000077 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.231813582841 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0061 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 -0.000456087 -0.047415776 0.084615344 2 6 0.084476038 0.027850221 0.020612441 3 6 0.017120507 -0.040025454 0.015257479 4 6 -0.025371898 0.035511189 0.016155325 5 6 0.065392144 0.060197543 0.021510637 6 6 -0.038204678 0.026147643 0.088311968 7 1 -0.019340907 -0.046336493 0.066627178 8 1 -0.002987770 0.001889477 0.002619890 9 1 -0.005231828 0.001472748 0.001224988 10 1 -0.001381232 -0.005222435 0.001313485 11 1 0.000243706 -0.003456051 0.002087901 12 1 -0.054325252 0.009553848 0.066005039 13 6 0.009738411 0.005553836 -0.034599779 14 6 0.012071427 -0.032976955 -0.083192589 15 6 -0.019891591 -0.006907431 -0.077914516 16 1 0.013078483 0.008083856 0.002743518 17 1 -0.030773930 0.015418458 -0.022368653 18 1 -0.009033186 -0.013748615 -0.021006334 19 1 0.010294138 0.006659809 -0.001470318 20 8 0.029905962 -0.023809767 -0.091430080 21 8 -0.012345856 0.034407198 -0.084583173 22 1 -0.005799309 -0.016076628 0.013951618 23 1 -0.017177292 0.003229780 0.013528634 ------------------------------------------------------------------- Cartesian Forces: Max 0.091430080 RMS 0.036687433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117224686 RMS 0.024651841 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.03D-01 DEPred=-1.08D-01 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0415D+00 Trust test= 9.55D-01 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09345450 RMS(Int)= 0.01017535 Iteration 2 RMS(Cart)= 0.01370481 RMS(Int)= 0.00318042 Iteration 3 RMS(Cart)= 0.00016571 RMS(Int)= 0.00317904 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00317904 Iteration 1 RMS(Cart)= 0.00056226 RMS(Int)= 0.00009124 Iteration 2 RMS(Cart)= 0.00004058 RMS(Int)= 0.00009441 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00009511 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00009526 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00009530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68887 0.05147 0.10481 0.00000 0.10634 2.79521 R2 2.72352 0.06623 0.17535 0.00000 0.18508 2.90860 R3 2.08853 0.05465 0.13304 0.00000 0.13741 2.22593 R4 2.04904 0.02118 0.05406 0.00000 0.05406 2.10310 R5 2.62282 -0.01539 -0.02560 0.00000 -0.02672 2.59610 R6 2.07500 -0.00318 -0.00609 0.00000 -0.00609 2.06892 R7 4.15740 0.09279 0.00000 0.00000 0.00000 4.15740 R8 2.66015 0.02488 0.04636 0.00000 0.04408 2.70423 R9 2.07294 -0.00527 -0.01031 0.00000 -0.01031 2.06263 R10 2.62372 -0.01483 -0.02424 0.00000 -0.02542 2.59830 R11 2.07295 -0.00526 -0.01029 0.00000 -0.01029 2.06266 R12 2.68561 0.04926 0.09837 0.00000 0.10004 2.78565 R13 2.07508 -0.00317 -0.00633 0.00000 -0.00633 2.06875 R14 4.18064 0.09753 0.00000 0.00000 0.00000 4.18064 R15 2.09731 0.06015 0.15061 0.00000 0.15504 2.25235 R16 2.04884 0.02106 0.05367 0.00000 0.05367 2.10251 R17 2.50912 0.11146 0.28445 0.00000 0.28794 2.79706 R18 2.44408 0.11722 0.28947 0.00000 0.29253 2.73661 R19 2.09911 -0.01027 -0.02178 0.00000 -0.02178 2.07733 R20 2.10093 -0.00909 -0.01832 0.00000 -0.01832 2.08261 R21 2.88356 -0.02116 -0.03708 0.00000 -0.04177 2.84179 R22 2.88180 -0.02329 -0.04064 0.00000 -0.04515 2.83664 R23 2.57333 0.02656 0.06712 0.00000 0.06539 2.63871 R24 2.05983 -0.00547 -0.00317 0.00000 -0.00317 2.05666 R25 2.83850 -0.01038 0.01270 0.00000 0.01169 2.85020 R26 2.05623 -0.00771 -0.01037 0.00000 -0.01037 2.04586 R27 2.84001 -0.00944 0.01541 0.00000 0.01405 2.85406 A1 2.07010 -0.01944 -0.04854 0.00000 -0.05005 2.02005 A2 1.85415 0.00177 -0.03326 0.00000 -0.04200 1.81215 A3 1.89109 0.01051 0.04061 0.00000 0.04180 1.93289 A4 1.85859 -0.01064 -0.02440 0.00000 -0.01864 1.83994 A5 1.89330 0.01400 0.04504 0.00000 0.04368 1.93699 A6 1.88978 0.00474 0.02558 0.00000 0.02330 1.91307 A7 2.11588 0.01610 0.04267 0.00000 0.04396 2.15984 A8 2.08316 -0.00998 -0.02179 0.00000 -0.02259 2.06058 A9 2.08405 -0.00622 -0.02106 0.00000 -0.02197 2.06208 A10 2.09665 0.00270 0.00471 0.00000 0.00271 2.09936 A11 2.09444 0.00019 -0.00035 0.00000 0.00035 2.09479 A12 2.09199 -0.00300 -0.00456 0.00000 -0.00379 2.08821 A13 2.09684 0.00267 0.00509 0.00000 0.00303 2.09987 A14 2.09176 -0.00292 -0.00462 0.00000 -0.00381 2.08795 A15 2.09451 0.00016 -0.00064 0.00000 0.00011 2.09461 A16 2.11720 0.01686 0.04544 0.00000 0.04656 2.16375 A17 2.08329 -0.00677 -0.02261 0.00000 -0.02347 2.05982 A18 2.08261 -0.01019 -0.02301 0.00000 -0.02375 2.05886 A19 2.06890 -0.01977 -0.05099 0.00000 -0.05183 2.01707 A20 1.86611 -0.00748 -0.00935 0.00000 -0.00488 1.86123 A21 1.89171 0.01327 0.04187 0.00000 0.04045 1.93217 A22 1.84853 -0.00068 -0.04450 0.00000 -0.05219 1.79633 A23 1.89292 0.01139 0.04428 0.00000 0.04511 1.93803 A24 1.88882 0.00419 0.02367 0.00000 0.02154 1.91036 A25 2.60879 -0.03020 -0.11535 0.00000 -0.10439 2.50440 A26 2.62127 -0.03433 -0.12459 0.00000 -0.11299 2.50828 A27 1.89309 0.00822 0.02214 0.00000 0.02204 1.91514 A28 1.92700 -0.00586 -0.00884 0.00000 -0.00770 1.91930 A29 1.92699 -0.00590 -0.00894 0.00000 -0.00773 1.91926 A30 1.92688 -0.00323 -0.00945 0.00000 -0.01003 1.91686 A31 1.92755 -0.00260 -0.00799 0.00000 -0.00863 1.91893 A32 1.86260 0.00908 0.01226 0.00000 0.01141 1.87400 A33 1.99737 0.03980 0.10114 0.00000 0.10068 2.09805 A34 1.93875 -0.00823 -0.02685 0.00000 -0.02755 1.91120 A35 2.34685 -0.03184 -0.07471 0.00000 -0.07480 2.27204 A36 2.24740 0.01925 0.04693 0.00000 0.04687 2.29427 A37 1.94259 -0.00667 -0.01807 0.00000 -0.01931 1.92327 A38 2.09297 -0.01288 -0.02933 0.00000 -0.02942 2.06355 A39 1.59675 0.01584 0.06029 0.00000 0.05492 1.65167 A40 1.40631 0.02434 0.05733 0.00000 0.05885 1.46515 A41 1.84142 0.00311 0.01856 0.00000 0.01901 1.86043 A42 1.48914 0.01638 0.05873 0.00000 0.05504 1.54419 A43 1.40657 0.02308 0.05464 0.00000 0.05678 1.46335 A44 1.83914 0.00238 0.01352 0.00000 0.01413 1.85326 D1 0.03047 0.01660 0.05982 0.00000 0.05554 0.08602 D2 -3.12561 0.00819 0.03360 0.00000 0.02932 -3.09629 D3 2.11974 -0.00849 -0.03404 0.00000 -0.02651 2.09323 D4 -1.03634 -0.01690 -0.06025 0.00000 -0.05273 -1.08908 D5 -2.13626 0.00304 -0.00126 0.00000 -0.00169 -2.13794 D6 0.99085 -0.00537 -0.02748 0.00000 -0.02791 0.96294 D7 0.00032 0.00014 0.00012 0.00000 0.00001 0.00033 D8 2.08511 -0.01969 -0.10269 0.00000 -0.10055 1.98456 D9 -2.16550 -0.01200 -0.05914 0.00000 -0.05641 -2.22191 D10 -2.08666 0.01891 0.09855 0.00000 0.09565 -1.99100 D11 -0.00187 -0.00092 -0.00426 0.00000 -0.00491 -0.00677 D12 2.03071 0.00677 0.03929 0.00000 0.03923 2.06994 D13 2.16596 0.01198 0.05902 0.00000 0.05628 2.22224 D14 -2.03244 -0.00785 -0.04379 0.00000 -0.04428 -2.07671 D15 0.00014 -0.00016 -0.00023 0.00000 -0.00014 0.00000 D16 -0.77101 0.01779 0.05986 0.00000 0.05511 -0.71590 D17 1.45117 -0.01076 -0.03549 0.00000 -0.03547 1.41570 D18 -2.79909 0.00238 0.01703 0.00000 0.01746 -2.78163 D19 -0.03146 -0.01731 -0.06094 0.00000 -0.05897 -0.09043 D20 3.12542 -0.00922 -0.03102 0.00000 -0.03029 3.09513 D21 3.12462 -0.00887 -0.03472 0.00000 -0.03272 3.09191 D22 -0.00168 -0.00078 -0.00479 0.00000 -0.00403 -0.00572 D23 0.00075 0.00004 0.00032 0.00000 0.00041 0.00116 D24 -3.12684 0.00797 0.02938 0.00000 0.02807 -3.09877 D25 3.12708 -0.00801 -0.02956 0.00000 -0.02813 3.09895 D26 -0.00052 -0.00009 -0.00050 0.00000 -0.00047 -0.00098 D27 0.03055 0.01739 0.06064 0.00000 0.05875 0.08930 D28 -3.12530 0.00844 0.03258 0.00000 0.03057 -3.09473 D29 -3.12506 0.00943 0.03154 0.00000 0.03095 -3.09411 D30 0.00228 0.00048 0.00347 0.00000 0.00277 0.00504 D31 -0.03060 -0.01682 -0.05988 0.00000 -0.05552 -0.08612 D32 -2.12446 0.00620 0.02478 0.00000 0.01697 -2.10750 D33 2.13463 -0.00376 -0.00181 0.00000 -0.00145 2.13319 D34 3.12524 -0.00790 -0.03183 0.00000 -0.02735 3.09789 D35 1.03138 0.01512 0.05283 0.00000 0.04514 1.07651 D36 -0.99271 0.00515 0.02625 0.00000 0.02672 -0.96599 D37 -1.23154 0.00858 0.02468 0.00000 0.02508 -1.20646 D38 0.99029 -0.01998 -0.07143 0.00000 -0.06646 0.92383 D39 3.01715 -0.00514 -0.03100 0.00000 -0.03129 2.98586 D40 -1.98238 0.01411 0.05236 0.00000 0.04350 -1.93888 D41 -0.12445 0.01022 0.04513 0.00000 0.04361 -0.08083 D42 1.73901 -0.01047 -0.03669 0.00000 -0.02819 1.71082 D43 -0.10183 -0.01055 -0.04224 0.00000 -0.04147 -0.14330 D44 2.80295 -0.01207 -0.02509 0.00000 -0.02563 2.77733 D45 -2.07295 0.01752 0.05024 0.00000 0.05155 -2.02141 D46 0.70975 -0.01646 -0.04091 0.00000 -0.04167 0.66808 D47 2.11703 0.01313 0.03441 0.00000 0.03550 2.15253 D48 -1.38555 -0.01699 -0.03340 0.00000 -0.03245 -1.41800 D49 0.02173 0.01259 0.04193 0.00000 0.04472 0.06645 D50 -2.83299 0.01136 0.02351 0.00000 0.02390 -2.80908 D51 2.07324 -0.01731 -0.04916 0.00000 -0.05022 2.02302 D52 -0.73935 0.01613 0.04022 0.00000 0.04082 -0.69854 D53 -2.11631 -0.01254 -0.03245 0.00000 -0.03330 -2.14961 D54 1.35551 0.01626 0.03176 0.00000 0.03070 1.38621 D55 -0.02145 -0.01242 -0.04091 0.00000 -0.04341 -0.06486 D56 -0.00436 -0.00207 -0.00779 0.00000 -0.00623 -0.01059 D57 -3.12228 0.01285 0.03961 0.00000 0.04242 -3.07986 D58 3.11837 -0.01466 -0.04563 0.00000 -0.04690 3.07148 D59 0.00045 0.00026 0.00177 0.00000 0.00175 0.00221 D60 1.53787 0.01488 0.04813 0.00000 0.04303 1.58090 D61 -0.01417 -0.00808 -0.02789 0.00000 -0.02892 -0.04309 D62 -1.62778 0.00000 -0.00015 0.00000 -0.00025 -1.62803 D63 3.10336 -0.02295 -0.07617 0.00000 -0.07220 3.03117 D64 -1.42564 -0.01606 -0.05061 0.00000 -0.04641 -1.47205 D65 0.01346 0.00768 0.02511 0.00000 0.02608 0.03954 D66 1.73724 -0.00313 -0.00797 0.00000 -0.00619 1.73106 D67 -3.10684 0.02061 0.06775 0.00000 0.06630 -3.04054 Item Value Threshold Converged? Maximum Force 0.109971 0.000450 NO RMS Force 0.021741 0.000300 NO Maximum Displacement 0.390282 0.001800 NO RMS Displacement 0.102100 0.001200 NO Predicted change in Energy=-1.045690D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341492 -0.363255 -1.504319 2 6 0 0.117429 -0.266661 -1.728247 3 6 0 0.796032 0.923010 -1.835475 4 6 0 0.081904 2.163086 -1.842215 5 6 0 -1.289206 2.174898 -1.740089 6 6 0 -2.108563 0.971131 -1.510795 7 1 0 -1.732322 -0.953776 -2.445603 8 1 0 0.694076 -1.196173 -1.774379 9 1 0 1.880699 0.923963 -1.957363 10 1 0 0.628076 3.099676 -1.968286 11 1 0 -1.800621 3.141325 -1.794174 12 1 0 -2.823122 0.949438 -2.464496 13 6 0 -2.959197 -0.509773 -4.065322 14 6 0 -1.368544 1.281879 -3.762585 15 6 0 -0.646302 0.086827 -3.760921 16 1 0 -3.360459 -0.753952 -5.059187 17 1 0 -0.847701 2.236564 -3.720470 18 1 0 0.418416 -0.107066 -3.731758 19 1 0 -3.625589 -0.913084 -3.285698 20 8 0 -2.838972 0.981383 -3.912207 21 8 0 -1.582671 -1.088504 -3.911984 22 1 0 -1.560987 -0.944595 -0.581043 23 1 0 -2.723347 1.075929 -0.589415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479163 0.000000 3 C 2.516575 1.373796 0.000000 4 C 2.919354 2.432677 1.431018 0.000000 5 C 2.549616 2.817796 2.434038 1.374959 0.000000 6 C 1.539163 2.556258 2.923081 2.515699 1.474102 7 H 1.177913 2.099596 3.207359 3.656545 3.237701 8 H 2.215902 1.094825 2.122513 3.415256 3.911356 9 H 3.499242 2.139907 1.091495 2.187315 3.414725 10 H 4.010780 3.413298 2.187172 1.091512 2.140855 11 H 3.546391 3.911218 3.415440 2.122065 1.094737 12 H 2.200075 3.266159 3.673505 3.209260 2.092706 13 C 3.032684 3.871259 4.596393 4.618947 3.924671 14 C 2.794095 2.957131 2.920262 2.562839 2.212300 15 C 2.403771 2.200000 2.546934 2.919344 2.976094 16 H 4.106819 4.840281 5.520954 5.541469 4.887194 17 H 3.451697 3.341641 2.824976 2.096999 2.029936 18 H 2.850332 2.032270 2.190786 2.972744 3.477080 19 H 2.948343 4.105326 5.002511 5.029112 4.169320 20 O 3.138220 3.881700 4.186822 3.769987 2.923072 21 O 2.526065 2.886949 3.743836 4.198522 3.931036 22 H 1.112912 2.143071 3.258387 3.734612 3.338935 23 H 2.194954 3.342080 3.736587 3.258966 2.142089 6 7 8 9 10 6 C 0.000000 7 H 2.172715 0.000000 8 H 3.552670 2.529170 0.000000 9 H 4.014456 4.101000 2.436501 0.000000 10 H 3.497027 4.714847 4.300729 2.510559 0.000000 11 H 2.210175 4.147153 5.003777 4.300632 2.435287 12 H 1.191894 2.193724 4.177390 4.731148 4.096403 13 C 3.072827 2.079868 4.366459 5.470254 5.504018 14 C 2.390555 2.620102 3.787889 3.734235 3.241973 15 C 2.825468 1.998088 2.718280 3.215486 3.730260 16 H 4.139353 3.085706 5.236867 6.317155 6.349215 17 H 2.841436 3.547691 4.236511 3.503660 2.448067 18 H 3.532819 2.645144 2.256872 2.519875 3.665650 19 H 3.000319 2.071685 4.585164 5.954698 5.994288 20 O 2.510057 2.668416 4.668456 5.108816 4.504045 21 O 3.206925 1.480142 3.124824 4.457073 5.119201 22 H 2.198700 1.872438 2.563718 4.151021 4.803391 23 H 1.112603 2.923572 4.271460 4.805374 4.150769 11 12 13 14 15 11 H 0.000000 12 H 2.509822 0.000000 13 C 4.453193 2.170359 0.000000 14 C 2.742056 1.977713 2.414921 0.000000 15 C 3.811890 2.676446 2.407919 1.396348 0.000000 16 H 5.316633 3.150030 1.099273 3.129458 3.123948 17 H 2.331795 2.671414 3.481337 1.088336 2.159530 18 H 4.385248 3.637268 3.417851 2.263481 1.082621 19 H 4.689710 2.187993 1.102067 3.184264 3.178335 20 O 3.198373 1.448150 1.503810 1.508259 2.372956 21 O 4.735406 2.790546 1.501088 2.384720 1.510301 22 H 4.268940 2.954275 3.779453 3.887986 3.465849 23 H 2.562953 1.881990 3.827794 3.456432 3.918022 16 17 18 19 20 16 H 0.000000 17 H 4.129080 0.000000 18 H 4.057145 2.663791 0.000000 19 H 1.800245 4.222082 4.147603 0.000000 20 O 2.144504 2.361653 3.439165 2.144827 0.000000 21 O 2.142085 3.410709 2.236079 2.143950 2.421306 22 H 4.829930 4.525987 3.813987 3.402754 4.054539 23 H 4.871677 3.829965 4.598313 3.469893 3.326148 21 22 23 21 O 0.000000 22 H 3.334119 0.000000 23 H 4.126182 2.331023 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277740 0.708737 1.307576 2 6 0 -1.175150 1.408129 0.362361 3 6 0 -2.076696 0.765877 -0.451300 4 6 0 -2.114232 -0.663832 -0.499626 5 6 0 -1.249501 -1.407127 0.268662 6 6 0 -0.319525 -0.828978 1.255508 7 1 0 0.802136 1.005274 0.942318 8 1 0 -1.144439 2.502224 0.336773 9 1 0 -2.740527 1.345456 -1.095332 10 1 0 -2.807139 -1.162806 -1.179555 11 1 0 -1.280142 -2.496904 0.169179 12 1 0 0.746108 -1.186139 0.858681 13 6 0 2.416861 -0.014853 0.118997 14 6 0 0.394954 -0.681302 -1.020995 15 6 0 0.410909 0.714721 -0.995432 16 1 0 3.388288 -0.016287 -0.395522 17 1 0 -0.389181 -1.210219 -1.559375 18 1 0 -0.247143 1.447332 -1.445230 19 1 0 2.573523 -0.035198 1.209683 20 8 0 1.610496 -1.212020 -0.302915 21 8 0 1.636095 1.208829 -0.263459 22 1 0 -0.434972 1.076712 2.346058 23 1 0 -0.498516 -1.252163 2.268800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9992598 1.1606006 1.0163919 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9466269415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.000973 0.013376 0.000251 Ang= 1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.117691975458 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0031 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 -0.011465113 -0.004246265 0.026856687 2 6 0.024803768 0.015059128 0.023559530 3 6 0.005431816 -0.011419294 0.018142277 4 6 -0.007231108 0.011093818 0.019382729 5 6 0.026561977 0.016877845 0.024708389 6 6 -0.010250456 -0.006336837 0.027728554 7 1 -0.004905191 -0.014868881 0.061050460 8 1 -0.004560094 -0.001210396 0.003309742 9 1 -0.002467146 0.002631979 0.001362221 10 1 0.000981446 -0.003423594 0.001440453 11 1 -0.003263498 -0.002948265 0.002806040 12 1 -0.015767846 0.002869341 0.061782151 13 6 0.019005276 0.010902399 -0.015578066 14 6 0.007614891 -0.069218380 -0.060122919 15 6 -0.054983321 0.013318874 -0.057735738 16 1 0.008464843 0.005432894 -0.000960967 17 1 -0.028680622 0.004399627 -0.024781184 18 1 -0.010572053 -0.011013688 -0.022281641 19 1 0.006657511 0.004390699 0.002402705 20 8 0.048037297 -0.012972068 -0.041816716 21 8 0.004227773 0.048763188 -0.039947042 22 1 0.000481269 0.002373577 -0.005539627 23 1 0.001878580 -0.000455704 -0.005768041 ------------------------------------------------------------------- Cartesian Forces: Max 0.069218380 RMS 0.024175211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078947324 RMS 0.015194136 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00637 0.00947 0.01199 0.01342 0.01445 Eigenvalues --- 0.01938 0.02145 0.02153 0.02156 0.02156 Eigenvalues --- 0.02158 0.02159 0.03954 0.04597 0.05117 Eigenvalues --- 0.05825 0.06723 0.06974 0.07071 0.07992 Eigenvalues --- 0.08254 0.08907 0.09045 0.11102 0.11412 Eigenvalues --- 0.12796 0.14722 0.15932 0.15979 0.15991 Eigenvalues --- 0.15992 0.16009 0.18047 0.18752 0.19422 Eigenvalues --- 0.19924 0.21172 0.21951 0.26568 0.27587 Eigenvalues --- 0.30110 0.31242 0.31911 0.31936 0.33108 Eigenvalues --- 0.33708 0.33713 0.33718 0.33720 0.34654 Eigenvalues --- 0.34715 0.36950 0.37230 0.39036 0.41256 Eigenvalues --- 0.41844 0.44710 0.46091 0.46364 0.47168 Eigenvalues --- 0.543061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.88243875D-02 EMin= 6.37167602D-03 Quartic linear search produced a step of 0.71913. Iteration 1 RMS(Cart)= 0.09188737 RMS(Int)= 0.01501596 Iteration 2 RMS(Cart)= 0.02111594 RMS(Int)= 0.00496027 Iteration 3 RMS(Cart)= 0.00029715 RMS(Int)= 0.00495797 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00495797 Iteration 1 RMS(Cart)= 0.00031470 RMS(Int)= 0.00005964 Iteration 2 RMS(Cart)= 0.00003374 RMS(Int)= 0.00006306 Iteration 3 RMS(Cart)= 0.00000848 RMS(Int)= 0.00006477 Iteration 4 RMS(Cart)= 0.00000255 RMS(Int)= 0.00006533 Iteration 5 RMS(Cart)= 0.00000077 RMS(Int)= 0.00006551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79521 0.00417 0.07647 -0.03678 0.04052 2.83573 R2 2.90860 -0.00891 0.13310 -0.08927 0.05099 2.95959 R3 2.22593 -0.00214 0.09881 -0.07685 0.02418 2.25012 R4 2.10310 -0.00593 0.03888 -0.04216 -0.00328 2.09982 R5 2.59610 -0.01012 -0.01922 -0.01424 -0.03423 2.56187 R6 2.06892 -0.00151 -0.00438 -0.00190 -0.00627 2.06265 R7 4.15740 0.07552 0.00000 0.00000 0.00000 4.15740 R8 2.70423 -0.00525 0.03170 -0.03614 -0.00625 2.69798 R9 2.06263 -0.00260 -0.00742 -0.00352 -0.01093 2.05169 R10 2.59830 -0.01069 -0.01828 -0.01615 -0.03538 2.56291 R11 2.06266 -0.00261 -0.00740 -0.00358 -0.01098 2.05168 R12 2.78565 0.00530 0.07194 -0.03202 0.04067 2.82632 R13 2.06875 -0.00122 -0.00455 -0.00083 -0.00538 2.06337 R14 4.18064 0.07895 0.00000 0.00000 0.00000 4.18064 R15 2.25235 -0.00261 0.11149 -0.08481 0.03000 2.28236 R16 2.10251 -0.00586 0.03860 -0.04179 -0.00319 2.09932 R17 2.79706 0.05848 0.20707 0.11191 0.32011 3.11717 R18 2.73661 0.05978 0.21037 0.09902 0.31147 3.04808 R19 2.07733 -0.00343 -0.01566 -0.00093 -0.01659 2.06073 R20 2.08261 -0.00393 -0.01318 -0.00423 -0.01740 2.06520 R21 2.84179 -0.03065 -0.03004 -0.09343 -0.12786 2.71393 R22 2.83664 -0.03150 -0.03247 -0.09374 -0.12996 2.70669 R23 2.63871 -0.02251 0.04702 -0.07345 -0.02675 2.61197 R24 2.05666 -0.01083 -0.00228 -0.03245 -0.03473 2.02193 R25 2.85020 -0.03748 0.00841 -0.12493 -0.11678 2.73341 R26 2.04586 -0.00902 -0.00746 -0.02359 -0.03105 2.01480 R27 2.85406 -0.03650 0.01010 -0.12154 -0.11194 2.74212 A1 2.02005 -0.00749 -0.03599 -0.01510 -0.05351 1.96655 A2 1.81215 0.00056 -0.03020 -0.02805 -0.06617 1.74598 A3 1.93289 0.00311 0.03006 0.01429 0.04714 1.98003 A4 1.83994 -0.00251 -0.01341 0.00991 0.00190 1.84185 A5 1.93699 0.00620 0.03141 0.01907 0.04837 1.98536 A6 1.91307 -0.00042 0.01675 -0.00365 0.00988 1.92295 A7 2.15984 0.01225 0.03162 0.03739 0.06573 2.22557 A8 2.06058 -0.01142 -0.01624 -0.04899 -0.06606 1.99452 A9 2.06208 -0.00116 -0.01580 0.00803 -0.00988 2.05220 A10 2.09936 -0.00555 0.00195 -0.03013 -0.03166 2.06769 A11 2.09479 0.00549 0.00025 0.02894 0.03010 2.12489 A12 2.08821 -0.00010 -0.00272 -0.00004 -0.00147 2.08673 A13 2.09987 -0.00590 0.00218 -0.03144 -0.03294 2.06693 A14 2.08795 0.00014 -0.00274 0.00088 -0.00050 2.08745 A15 2.09461 0.00560 0.00008 0.02929 0.03035 2.12496 A16 2.16375 0.01203 0.03348 0.03585 0.06563 2.22939 A17 2.05982 -0.00138 -0.01688 0.00699 -0.01188 2.04794 A18 2.05886 -0.01099 -0.01708 -0.04658 -0.06437 1.99449 A19 2.01707 -0.00707 -0.03727 -0.01291 -0.05171 1.96537 A20 1.86123 -0.00179 -0.00351 0.01131 0.01213 1.87336 A21 1.93217 0.00598 0.02909 0.01924 0.04600 1.97816 A22 1.79633 -0.00034 -0.03753 -0.03291 -0.07749 1.71885 A23 1.93803 0.00321 0.03244 0.01535 0.04976 1.98778 A24 1.91036 -0.00058 0.01549 -0.00411 0.00850 1.91886 A25 2.50440 -0.00449 -0.07507 -0.03708 -0.10078 2.40362 A26 2.50828 -0.00614 -0.08125 -0.03973 -0.10796 2.40032 A27 1.91514 0.00608 0.01585 0.03845 0.05431 1.96945 A28 1.91930 -0.00231 -0.00554 -0.00806 -0.01180 1.90750 A29 1.91926 -0.00227 -0.00556 -0.00644 -0.00967 1.90958 A30 1.91686 -0.00162 -0.00721 -0.01205 -0.02069 1.89617 A31 1.91893 -0.00094 -0.00620 -0.00876 -0.01695 1.90198 A32 1.87400 0.00090 0.00820 -0.00436 0.00288 1.87689 A33 2.09805 0.02921 0.07240 0.11471 0.17579 2.27384 A34 1.91120 0.00074 -0.01981 0.00442 -0.01712 1.89408 A35 2.27204 -0.03062 -0.05379 -0.12716 -0.18139 2.09065 A36 2.29427 0.01473 0.03371 0.05903 0.08586 2.38013 A37 1.92327 -0.00109 -0.01389 -0.00481 -0.02110 1.90218 A38 2.06355 -0.01434 -0.02115 -0.06208 -0.08701 1.97654 A39 1.65167 0.00132 0.03950 0.00443 0.03729 1.68897 A40 1.46515 0.01762 0.04232 0.06637 0.11116 1.57631 A41 1.86043 -0.00105 0.01367 -0.00138 0.01215 1.87258 A42 1.54419 0.00190 0.03958 0.00165 0.03897 1.58316 A43 1.46335 0.01627 0.04083 0.06103 0.10488 1.56823 A44 1.85326 -0.00018 0.01016 0.00264 0.01295 1.86621 D1 0.08602 0.01186 0.03994 0.10928 0.14451 0.23053 D2 -3.09629 0.00212 0.02108 0.00397 0.02181 -3.07449 D3 2.09323 0.00545 -0.01906 0.09569 0.08563 2.17886 D4 -1.08908 -0.00429 -0.03792 -0.00961 -0.03708 -1.12615 D5 -2.13794 0.00675 -0.00121 0.08262 0.08081 -2.05713 D6 0.96294 -0.00299 -0.02007 -0.02268 -0.04190 0.92104 D7 0.00033 0.00010 0.00001 0.00146 0.00110 0.00143 D8 1.98456 -0.00528 -0.07231 -0.03859 -0.11039 1.87417 D9 -2.22191 -0.00375 -0.04056 -0.02617 -0.06495 -2.28686 D10 -1.99100 0.00493 0.06879 0.03718 0.10419 -1.88681 D11 -0.00677 -0.00045 -0.00353 -0.00287 -0.00730 -0.01408 D12 2.06994 0.00108 0.02821 0.00955 0.03814 2.10808 D13 2.22224 0.00366 0.04048 0.02574 0.06417 2.28642 D14 -2.07671 -0.00172 -0.03184 -0.01432 -0.04732 -2.12403 D15 0.00000 -0.00019 -0.00010 -0.00190 -0.00188 -0.00188 D16 -0.71590 0.00301 0.03963 -0.00067 0.03842 -0.67748 D17 1.41570 -0.00640 -0.02551 -0.02670 -0.04943 1.36627 D18 -2.78163 -0.00071 0.01256 -0.00046 0.01489 -2.76674 D19 -0.09043 -0.01241 -0.04241 -0.11311 -0.15237 -0.24280 D20 3.09513 -0.00811 -0.02178 -0.08039 -0.10139 2.99374 D21 3.09191 -0.00243 -0.02353 -0.00648 -0.02500 3.06691 D22 -0.00572 0.00186 -0.00290 0.02624 0.02598 0.02026 D23 0.00116 -0.00013 0.00029 -0.00154 -0.00122 -0.00006 D24 -3.09877 0.00417 0.02019 0.03273 0.04956 -3.04921 D25 3.09895 -0.00426 -0.02023 -0.03340 -0.05024 3.04872 D26 -0.00098 0.00004 -0.00033 0.00087 0.00054 -0.00044 D27 0.08930 0.01267 0.04225 0.11664 0.15571 0.24501 D28 -3.09473 0.00255 0.02198 0.00936 0.02640 -3.06833 D29 -3.09411 0.00822 0.02226 0.08155 0.10301 -2.99110 D30 0.00504 -0.00190 0.00199 -0.02573 -0.02631 -0.02126 D31 -0.08612 -0.01212 -0.03993 -0.11265 -0.14765 -0.23376 D32 -2.10750 -0.00630 0.01220 -0.09892 -0.09601 -2.20350 D33 2.13319 -0.00690 -0.00104 -0.08305 -0.08350 2.04969 D34 3.09789 -0.00222 -0.01967 -0.00663 -0.02274 3.07516 D35 1.07651 0.00360 0.03246 0.00710 0.02890 1.10542 D36 -0.96599 0.00301 0.01922 0.02298 0.04141 -0.92458 D37 -1.20646 0.00502 0.01804 0.01027 0.02601 -1.18045 D38 0.92383 -0.00403 -0.04779 -0.01560 -0.06256 0.86127 D39 2.98586 -0.00077 -0.02250 -0.01698 -0.04202 2.94384 D40 -1.93888 0.00421 0.03129 0.03017 0.05302 -1.88586 D41 -0.08083 0.00283 0.03136 0.02899 0.06118 -0.01965 D42 1.71082 -0.00237 -0.02027 -0.00845 -0.01994 1.69087 D43 -0.14330 -0.00214 -0.02983 -0.01023 -0.04128 -0.18458 D44 2.77733 -0.00649 -0.01843 -0.01124 -0.03041 2.74692 D45 -2.02141 0.01225 0.03707 0.05933 0.09873 -1.92268 D46 0.66808 -0.01152 -0.02997 -0.04609 -0.07687 0.59120 D47 2.15253 0.00722 0.02553 0.02448 0.05226 2.20479 D48 -1.41800 -0.01000 -0.02334 -0.02618 -0.04693 -1.46493 D49 0.06645 0.00874 0.03216 0.04440 0.08220 0.14866 D50 -2.80908 0.00545 0.01719 0.00443 0.02300 -2.78609 D51 2.02302 -0.01209 -0.03611 -0.05956 -0.09780 1.92522 D52 -0.69854 0.01095 0.02935 0.04244 0.07327 -0.62526 D53 -2.14961 -0.00659 -0.02395 -0.02155 -0.04753 -2.19714 D54 1.38621 0.00899 0.02208 0.02040 0.04089 1.42710 D55 -0.06486 -0.00855 -0.03122 -0.04359 -0.07991 -0.14477 D56 -0.01059 -0.00072 -0.00448 -0.00614 -0.00314 -0.01373 D57 -3.07986 0.01210 0.03051 0.13295 0.18640 -2.89347 D58 3.07148 -0.01252 -0.03373 -0.13779 -0.18640 2.88507 D59 0.00221 0.00030 0.00126 0.00130 0.00313 0.00534 D60 1.58090 0.00100 0.03095 -0.00459 0.01976 1.60066 D61 -0.04309 -0.00564 -0.02079 -0.02879 -0.05257 -0.09566 D62 -1.62803 -0.00946 -0.00018 -0.14183 -0.12583 -1.75386 D63 3.03117 -0.01610 -0.05192 -0.16603 -0.19816 2.83301 D64 -1.47205 -0.00167 -0.03337 0.00723 -0.02381 -1.49586 D65 0.03954 0.00518 0.01876 0.02677 0.04754 0.08708 D66 1.73106 0.00795 -0.00445 0.12021 0.11033 1.84138 D67 -3.04054 0.01480 0.04768 0.13975 0.18168 -2.85886 Item Value Threshold Converged? Maximum Force 0.054504 0.000450 NO RMS Force 0.011837 0.000300 NO Maximum Displacement 0.403392 0.001800 NO RMS Displacement 0.103928 0.001200 NO Predicted change in Energy=-7.206182D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372731 -0.397936 -1.348100 2 6 0 0.068064 -0.242557 -1.737690 3 6 0 0.776677 0.908841 -1.837823 4 6 0 0.065668 2.146871 -1.848058 5 6 0 -1.287148 2.115209 -1.757172 6 6 0 -2.151015 0.961097 -1.358868 7 1 0 -1.777863 -1.004789 -2.289051 8 1 0 0.619147 -1.182459 -1.803091 9 1 0 1.850714 0.906658 -1.996586 10 1 0 0.605593 3.074063 -2.014029 11 1 0 -1.817501 3.066275 -1.837309 12 1 0 -2.884533 0.948156 -2.318292 13 6 0 -2.853383 -0.448625 -4.123407 14 6 0 -1.334489 1.277867 -3.804337 15 6 0 -0.624131 0.092194 -3.798954 16 1 0 -3.180921 -0.644880 -5.144864 17 1 0 -0.998077 2.285260 -3.933936 18 1 0 0.394722 -0.197588 -3.920292 19 1 0 -3.537110 -0.853997 -3.373387 20 8 0 -2.742527 0.969408 -3.924861 21 8 0 -1.553306 -1.015410 -3.923197 22 1 0 -1.518156 -0.989634 -0.418878 23 1 0 -2.740155 1.138251 -0.433850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500604 0.000000 3 C 2.562704 1.355683 0.000000 4 C 2.965635 2.391977 1.427710 0.000000 5 C 2.547658 2.719566 2.391903 1.356235 0.000000 6 C 1.566146 2.552763 2.967071 2.561064 1.495622 7 H 1.190710 2.071821 3.223548 3.677776 3.202824 8 H 2.188624 1.091506 2.097512 3.375322 3.809289 9 H 3.537386 2.136718 1.085710 2.178665 3.371067 10 H 4.051174 3.371242 2.179107 1.085703 2.137252 11 H 3.526741 3.809678 3.374060 2.095649 1.091890 12 H 2.244722 3.236158 3.692811 3.218963 2.056334 13 C 3.145986 3.777428 4.499327 4.520472 3.824317 14 C 2.973698 2.924017 2.908673 2.557858 2.212299 15 C 2.609083 2.200001 2.544643 2.916079 2.949755 16 H 4.212594 4.725104 5.386386 5.403994 4.762450 17 H 3.745191 3.514259 3.072128 2.345548 2.202449 18 H 3.127331 2.207369 2.388881 3.146255 3.585638 19 H 2.999052 4.005826 4.906558 4.930704 4.060870 20 O 3.222680 3.761914 4.091967 3.685850 2.851292 21 O 2.654243 2.828884 3.671559 4.114280 3.816186 22 H 1.111175 2.193965 3.299071 3.793246 3.388871 23 H 2.250682 3.390092 3.793663 3.299991 2.194734 6 7 8 9 10 6 C 0.000000 7 H 2.206625 0.000000 8 H 3.530718 2.452219 0.000000 9 H 4.052590 4.111658 2.432819 0.000000 10 H 3.534508 4.732181 4.261767 2.499655 0.000000 11 H 2.184470 4.096242 4.897975 4.259708 2.429542 12 H 1.207771 2.244898 4.132883 4.746344 4.097931 13 C 3.181716 2.197936 4.240382 5.337480 5.368736 14 C 2.597572 2.775462 3.724900 3.681206 3.193030 15 C 3.006724 2.194146 2.674687 3.168081 3.686424 16 H 4.239533 3.202152 5.088905 6.134841 6.162010 17 H 3.116673 3.760071 4.379611 3.710725 2.622978 18 H 3.792654 2.834191 2.345821 2.653284 3.792362 19 H 3.045343 2.072070 4.455130 5.833021 5.868518 20 O 2.633302 2.739325 4.520320 4.981972 4.392125 21 O 3.292358 1.649536 3.040116 4.358156 5.002955 22 H 2.255980 1.888181 2.553682 4.175449 4.854735 23 H 1.110912 2.993392 4.306440 4.855086 4.175927 11 12 13 14 15 11 H 0.000000 12 H 2.419985 0.000000 13 C 4.319006 2.282632 0.000000 14 C 2.702019 2.172482 2.321555 0.000000 15 C 3.757305 2.834510 2.316748 1.382193 0.000000 16 H 5.154756 3.258086 1.090492 2.983837 2.981934 17 H 2.382705 2.820792 3.309409 1.069958 2.228810 18 H 4.459322 3.825264 3.264117 2.276089 1.066188 19 H 4.548090 2.187884 1.092858 3.095497 3.092221 20 O 3.100064 1.612973 1.436150 1.446459 2.296292 21 O 4.591392 2.864171 1.432316 2.306757 1.451065 22 H 4.307197 3.038056 3.974803 4.078802 3.659857 23 H 2.557002 1.899500 4.017937 3.654528 4.110440 16 17 18 19 20 16 H 0.000000 17 H 3.849270 0.000000 18 H 3.805899 2.846860 0.000000 19 H 1.818992 4.076253 4.023590 0.000000 20 O 2.070392 2.185098 3.347272 2.064047 0.000000 21 O 2.068549 3.347061 2.112736 2.064903 2.313817 22 H 5.021812 4.832292 4.067719 3.581019 4.198672 23 H 5.056430 4.074440 4.875161 3.639377 3.495092 21 22 23 21 O 0.000000 22 H 3.504590 0.000000 23 H 4.268771 2.453854 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409050 0.707086 1.443880 2 6 0 -1.149961 1.359141 0.313531 3 6 0 -2.010874 0.774595 -0.555384 4 6 0 -2.049204 -0.651131 -0.620129 5 6 0 -1.222236 -1.356694 0.190843 6 6 0 -0.452860 -0.856795 1.371964 7 1 0 0.707721 1.008076 1.161004 8 1 0 -1.080829 2.448381 0.300780 9 1 0 -2.600307 1.358617 -1.255565 10 1 0 -2.667482 -1.137589 -1.368356 11 1 0 -1.215172 -2.442654 0.077422 12 1 0 0.646099 -1.232756 1.040827 13 6 0 2.361579 -0.022703 0.144554 14 6 0 0.472799 -0.657256 -1.046862 15 6 0 0.493384 0.724122 -1.004107 16 1 0 3.313291 -0.024371 -0.387814 17 1 0 -0.070320 -1.321561 -1.686026 18 1 0 0.032369 1.519877 -1.543547 19 1 0 2.482656 -0.058840 1.230083 20 8 0 1.584724 -1.157688 -0.268765 21 8 0 1.623883 1.154859 -0.202840 22 1 0 -0.675369 1.116876 2.441805 23 1 0 -0.742981 -1.333610 2.332487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9466935 1.1560013 1.0559250 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0812091739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 -0.004695 0.024528 0.001628 Ang= -2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.438223220972E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012713317 0.009364686 -0.011025012 2 6 0.008673808 -0.013968428 0.028736983 3 6 0.008145802 0.005030673 0.011893102 4 6 0.007873970 0.004537249 0.011822910 5 6 -0.005767879 0.017364915 0.029507528 6 6 -0.000733766 -0.013472193 -0.010769936 7 1 -0.001915115 -0.002844768 0.048761323 8 1 -0.001411012 -0.004434124 0.000992019 9 1 0.000423248 0.000842010 0.000482639 10 1 0.000903265 -0.000154168 0.000402392 11 1 -0.004537634 0.001114793 0.000507096 12 1 -0.002054309 -0.003110874 0.051404177 13 6 -0.013141694 -0.006964140 -0.012869677 14 6 0.006138206 -0.032630523 -0.037999330 15 6 -0.026853569 0.006599379 -0.035925166 16 1 0.000195935 0.000223890 -0.006704486 17 1 -0.012637301 0.000850878 -0.010191749 18 1 -0.001559012 -0.003249015 -0.009430265 19 1 -0.002878189 -0.001626810 0.004316247 20 8 0.018397189 0.023882038 -0.020348633 21 8 0.026771299 0.007040885 -0.018142192 22 1 0.001819531 0.007169594 -0.007617845 23 1 0.006860545 -0.001565948 -0.007802129 ------------------------------------------------------------------- Cartesian Forces: Max 0.051404177 RMS 0.015505655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047795360 RMS 0.008373306 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.39D-02 DEPred=-7.21D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.44D-01 DXNew= 8.4853D-01 2.8310D+00 Trust test= 1.03D+00 RLast= 9.44D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00718 0.01095 0.01362 0.01614 0.01706 Eigenvalues --- 0.02159 0.02169 0.02173 0.02176 0.02185 Eigenvalues --- 0.02202 0.02377 0.03950 0.04502 0.05281 Eigenvalues --- 0.05756 0.06769 0.06822 0.07355 0.07930 Eigenvalues --- 0.08321 0.08827 0.09119 0.09850 0.10923 Eigenvalues --- 0.11471 0.12296 0.15256 0.15816 0.15819 Eigenvalues --- 0.15926 0.15954 0.17126 0.17716 0.19096 Eigenvalues --- 0.20220 0.21515 0.21623 0.27470 0.28798 Eigenvalues --- 0.30131 0.31909 0.31927 0.32749 0.33383 Eigenvalues --- 0.33712 0.33715 0.33718 0.33828 0.34712 Eigenvalues --- 0.34779 0.36983 0.37230 0.39140 0.41146 Eigenvalues --- 0.41582 0.45058 0.46170 0.46533 0.47405 Eigenvalues --- 0.548581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.62682740D-02 EMin= 7.18353603D-03 Quartic linear search produced a step of 0.35269. Iteration 1 RMS(Cart)= 0.06220654 RMS(Int)= 0.00447630 Iteration 2 RMS(Cart)= 0.00335477 RMS(Int)= 0.00304239 Iteration 3 RMS(Cart)= 0.00001506 RMS(Int)= 0.00304235 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00304235 Iteration 1 RMS(Cart)= 0.00009070 RMS(Int)= 0.00003552 Iteration 2 RMS(Cart)= 0.00002656 RMS(Int)= 0.00003906 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00004133 Iteration 4 RMS(Cart)= 0.00000240 RMS(Int)= 0.00004210 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00004234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83573 -0.00026 0.01429 0.00267 0.01715 2.85288 R2 2.95959 -0.01325 0.01798 -0.03289 -0.01428 2.94530 R3 2.25012 -0.01575 0.00853 -0.05110 -0.04256 2.20756 R4 2.09982 -0.01043 -0.00116 -0.02537 -0.02653 2.07329 R5 2.56187 0.00998 -0.01207 0.03179 0.01969 2.58156 R6 2.06265 0.00305 -0.00221 0.01150 0.00929 2.07194 R7 4.15740 0.04623 0.00000 0.00000 0.00000 4.15740 R8 2.69798 0.00308 -0.00220 0.01867 0.01613 2.71411 R9 2.05169 0.00035 -0.00386 0.00237 -0.00149 2.05021 R10 2.56291 0.00954 -0.01248 0.03129 0.01852 2.58143 R11 2.05168 0.00026 -0.00387 0.00206 -0.00181 2.04987 R12 2.82632 0.00161 0.01434 0.00664 0.02107 2.84738 R13 2.06337 0.00314 -0.00190 0.01158 0.00968 2.07305 R14 4.18064 0.04780 0.00000 0.00000 0.00000 4.18064 R15 2.28236 -0.01761 0.01058 -0.05641 -0.04549 2.23686 R16 2.09932 -0.01038 -0.00113 -0.02532 -0.02644 2.07288 R17 3.11717 0.02977 0.11290 0.10062 0.21338 3.33056 R18 3.04808 0.03083 0.10985 0.09884 0.20907 3.25715 R19 2.06073 0.00618 -0.00585 0.02407 0.01821 2.07895 R20 2.06520 0.00537 -0.00614 0.02172 0.01558 2.08078 R21 2.71393 0.01015 -0.04510 0.07651 0.03024 2.74417 R22 2.70669 0.01148 -0.04584 0.08215 0.03619 2.74288 R23 2.61197 -0.00523 -0.00943 0.00590 -0.00302 2.60894 R24 2.02193 -0.00194 -0.01225 0.00112 -0.01112 2.01080 R25 2.73341 -0.01218 -0.04119 -0.01038 -0.05164 2.68178 R26 2.01480 0.00047 -0.01095 0.00753 -0.00342 2.01139 R27 2.74212 -0.01164 -0.03948 -0.00949 -0.04859 2.69353 A1 1.96655 0.00397 -0.01887 0.01923 -0.00163 1.96492 A2 1.74598 0.00233 -0.02334 0.03474 0.00997 1.75596 A3 1.98003 -0.00405 0.01663 -0.02667 -0.00844 1.97159 A4 1.84185 0.00269 0.00067 0.02093 0.02287 1.86471 A5 1.98536 -0.00088 0.01706 -0.01630 0.00061 1.98597 A6 1.92295 -0.00344 0.00348 -0.02346 -0.02108 1.90187 A7 2.22557 -0.00311 0.02318 -0.03550 -0.01753 2.20804 A8 1.99452 -0.00224 -0.02330 -0.00505 -0.02940 1.96512 A9 2.05220 0.00457 -0.00349 0.02887 0.02249 2.07468 A10 2.06769 -0.00132 -0.01117 0.00264 -0.01072 2.05697 A11 2.12489 0.00152 0.01061 0.00019 0.01133 2.13622 A12 2.08673 -0.00023 -0.00052 -0.00437 -0.00404 2.08269 A13 2.06693 -0.00125 -0.01162 0.00390 -0.01020 2.05673 A14 2.08745 -0.00030 -0.00018 -0.00527 -0.00446 2.08300 A15 2.12496 0.00152 0.01070 -0.00003 0.01134 2.13630 A16 2.22939 -0.00338 0.02315 -0.03567 -0.01769 2.21170 A17 2.04794 0.00458 -0.00419 0.02885 0.02213 2.07007 A18 1.99449 -0.00197 -0.02270 -0.00426 -0.02785 1.96664 A19 1.96537 0.00343 -0.01824 0.01627 -0.00359 1.96178 A20 1.87336 0.00254 0.00428 0.01418 0.01889 1.89225 A21 1.97816 -0.00054 0.01622 -0.01416 0.00206 1.98022 A22 1.71885 0.00251 -0.02733 0.04135 0.01326 1.73210 A23 1.98778 -0.00378 0.01755 -0.02424 -0.00564 1.98215 A24 1.91886 -0.00366 0.00300 -0.02535 -0.02316 1.89570 A25 2.40362 0.00069 -0.03554 -0.05107 -0.08318 2.32044 A26 2.40032 0.00102 -0.03808 -0.04459 -0.07877 2.32156 A27 1.96945 0.00047 0.01916 0.00374 0.02281 1.99226 A28 1.90750 0.00227 -0.00416 0.01067 0.00746 1.91496 A29 1.90958 0.00249 -0.00341 0.01187 0.00978 1.91936 A30 1.89617 0.00083 -0.00730 0.00111 -0.00697 1.88920 A31 1.90198 0.00079 -0.00598 0.00046 -0.00673 1.89524 A32 1.87689 -0.00729 0.00102 -0.02976 -0.02995 1.84694 A33 2.27384 0.01033 0.06200 0.03478 0.08518 2.35902 A34 1.89408 0.00481 -0.00604 0.02053 0.01439 1.90847 A35 2.09065 -0.01577 -0.06398 -0.07032 -0.13369 1.95696 A36 2.38013 0.00257 0.03028 -0.00614 0.01697 2.39710 A37 1.90218 0.00239 -0.00744 0.01063 0.00123 1.90341 A38 1.97654 -0.00575 -0.03069 -0.02026 -0.05506 1.92149 A39 1.68897 -0.00275 0.01315 0.01607 0.02669 1.71566 A40 1.57631 0.00427 0.03921 -0.01778 0.02327 1.59958 A41 1.87258 -0.00078 0.00428 -0.00562 -0.00223 1.87035 A42 1.58316 -0.00206 0.01375 0.02313 0.03795 1.62111 A43 1.56823 0.00405 0.03699 -0.01737 0.02106 1.58929 A44 1.86621 0.00013 0.00457 -0.00113 0.00336 1.86957 D1 0.23053 0.00423 0.05097 0.07275 0.12265 0.35318 D2 -3.07449 -0.00113 0.00769 -0.01105 -0.00231 -3.07679 D3 2.17886 0.00993 0.03020 0.12152 0.15349 2.33235 D4 -1.12615 0.00456 -0.01308 0.03772 0.02853 -1.09763 D5 -2.05713 0.00554 0.02850 0.10293 0.13107 -1.92607 D6 0.92104 0.00018 -0.01478 0.01913 0.00610 0.92714 D7 0.00143 0.00009 0.00039 0.00087 0.00105 0.00248 D8 1.87417 0.00596 -0.03893 0.06447 0.02523 1.89940 D9 -2.28686 0.00279 -0.02291 0.03351 0.01053 -2.27633 D10 -1.88681 -0.00577 0.03675 -0.05901 -0.02226 -1.90907 D11 -0.01408 0.00010 -0.00258 0.00459 0.00192 -0.01216 D12 2.10808 -0.00307 0.01345 -0.02637 -0.01278 2.09530 D13 2.28642 -0.00281 0.02263 -0.03454 -0.01199 2.27443 D14 -2.12403 0.00306 -0.01669 0.02905 0.01219 -2.11185 D15 -0.00188 -0.00011 -0.00066 -0.00190 -0.00251 -0.00438 D16 -0.67748 -0.00624 0.01355 -0.03438 -0.01833 -0.69580 D17 1.36627 -0.00005 -0.01743 0.00776 -0.00778 1.35849 D18 -2.76674 -0.00141 0.00525 -0.01240 -0.00520 -2.77194 D19 -0.24280 -0.00399 -0.05374 -0.07705 -0.12938 -0.37219 D20 2.99374 -0.00361 -0.03576 -0.05795 -0.09380 2.89994 D21 3.06691 0.00211 -0.00882 0.01215 0.00703 3.07393 D22 0.02026 0.00249 0.00916 0.03125 0.04262 0.06288 D23 -0.00006 0.00004 -0.00043 0.00299 0.00246 0.00241 D24 -3.04921 0.00034 0.01748 0.01980 0.03520 -3.01401 D25 3.04872 -0.00023 -0.01772 -0.01544 -0.03112 3.01760 D26 -0.00044 0.00006 0.00019 0.00137 0.00162 0.00118 D27 0.24501 0.00390 0.05492 0.07309 0.12660 0.37161 D28 -3.06833 -0.00192 0.00931 -0.00965 -0.00366 -3.07199 D29 -2.99110 0.00350 0.03633 0.05561 0.09187 -2.89923 D30 -0.02126 -0.00233 -0.00928 -0.02713 -0.03838 -0.05965 D31 -0.23376 -0.00433 -0.05207 -0.07254 -0.12339 -0.35716 D32 -2.20350 -0.00966 -0.03386 -0.11539 -0.15053 -2.35404 D33 2.04969 -0.00539 -0.02945 -0.10014 -0.12901 1.92067 D34 3.07516 0.00079 -0.00802 0.00518 -0.00379 3.07137 D35 1.10542 -0.00454 0.01019 -0.03767 -0.03092 1.07449 D36 -0.92458 -0.00027 0.01460 -0.02242 -0.00940 -0.93398 D37 -1.18045 -0.00083 0.00917 -0.04425 -0.03622 -1.21668 D38 0.86127 0.00483 -0.02206 -0.00415 -0.02787 0.83340 D39 2.94384 0.00045 -0.01482 -0.02033 -0.03638 2.90746 D40 -1.88586 -0.00194 0.01870 -0.00287 0.01416 -1.87170 D41 -0.01965 -0.00177 0.02158 -0.00418 0.01894 -0.00071 D42 1.69087 0.00252 -0.00703 0.03278 0.02729 1.71817 D43 -0.18458 0.00289 -0.01456 0.03999 0.02460 -0.15998 D44 2.74692 0.00027 -0.01072 0.04118 0.03012 2.77704 D45 -1.92268 0.00380 0.03482 0.02675 0.06290 -1.85978 D46 0.59120 -0.00229 -0.02711 0.02905 0.00154 0.59275 D47 2.20479 0.00123 0.01843 0.01462 0.03432 2.23911 D48 -1.46493 0.00032 -0.01655 0.04422 0.02874 -1.43619 D49 0.14866 0.00385 0.02899 0.02979 0.06152 0.21018 D50 -2.78609 -0.00024 0.00811 -0.03607 -0.02700 -2.81309 D51 1.92522 -0.00384 -0.03449 -0.02494 -0.06082 1.86440 D52 -0.62526 0.00248 0.02584 -0.02341 0.00349 -0.62178 D53 -2.19714 -0.00112 -0.01676 -0.01228 -0.03033 -2.22747 D54 1.42710 -0.00014 0.01442 -0.03831 -0.02404 1.40306 D55 -0.14477 -0.00375 -0.02818 -0.02718 -0.05786 -0.20263 D56 -0.01373 0.00070 -0.00111 0.00272 0.00657 -0.00716 D57 -2.89347 0.00580 0.06574 0.08846 0.16900 -2.72447 D58 2.88507 -0.00477 -0.06574 -0.08064 -0.15529 2.72978 D59 0.00534 0.00034 0.00110 0.00510 0.00713 0.01247 D60 1.60066 -0.00477 0.00697 -0.01310 -0.01036 1.59030 D61 -0.09566 -0.00319 -0.01854 -0.02410 -0.04557 -0.14123 D62 -1.75386 -0.00570 -0.04438 -0.07079 -0.10178 -1.85563 D63 2.83301 -0.00412 -0.06989 -0.08179 -0.13698 2.69602 D64 -1.49586 0.00358 -0.00840 -0.00296 -0.01199 -1.50785 D65 0.08708 0.00266 0.01677 0.01593 0.03423 0.12131 D66 1.84138 0.00633 0.03891 0.05999 0.09393 1.93532 D67 -2.85886 0.00542 0.06408 0.07888 0.14016 -2.71871 Item Value Threshold Converged? Maximum Force 0.027769 0.000450 NO RMS Force 0.006033 0.000300 NO Maximum Displacement 0.269964 0.001800 NO RMS Displacement 0.062476 0.001200 NO Predicted change in Energy=-2.206846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362277 -0.387895 -1.313822 2 6 0 0.072657 -0.240597 -1.759237 3 6 0 0.804000 0.913124 -1.776536 4 6 0 0.090733 2.159628 -1.793084 5 6 0 -1.274514 2.113581 -1.787581 6 6 0 -2.135380 0.965359 -1.328389 7 1 0 -1.793310 -1.033321 -2.186922 8 1 0 0.598272 -1.201405 -1.811367 9 1 0 1.882169 0.916140 -1.897367 10 1 0 0.640567 3.085024 -1.927226 11 1 0 -1.832124 3.054964 -1.867003 12 1 0 -2.913076 0.942196 -2.220460 13 6 0 -2.860290 -0.450630 -4.185007 14 6 0 -1.351858 1.262948 -3.828343 15 6 0 -0.638237 0.081154 -3.816203 16 1 0 -3.145478 -0.620077 -5.233932 17 1 0 -1.132780 2.274147 -4.076795 18 1 0 0.350460 -0.238647 -4.046655 19 1 0 -3.567787 -0.869416 -3.452549 20 8 0 -2.737287 0.974500 -3.934776 21 8 0 -1.545852 -1.011780 -3.931784 22 1 0 -1.463779 -0.945444 -0.374385 23 1 0 -2.677290 1.168721 -0.396612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509678 0.000000 3 C 2.568951 1.366101 0.000000 4 C 2.971667 2.400532 1.436245 0.000000 5 C 2.547455 2.712532 2.400300 1.366034 0.000000 6 C 1.558588 2.552526 2.973806 2.568618 1.506771 7 H 1.168190 2.071995 3.271557 3.728224 3.214283 8 H 2.180161 1.096421 2.124798 3.399187 3.807496 9 H 3.545062 2.152081 1.084923 2.183205 3.377953 10 H 4.055714 3.377943 2.183247 1.084744 2.151916 11 H 3.518528 3.807956 3.397766 2.122373 1.097013 12 H 2.235198 3.244431 3.743604 3.269198 2.060197 13 C 3.239087 3.811910 4.592122 4.609043 3.851950 14 C 3.008024 2.927643 2.996668 2.650921 2.212299 15 C 2.646914 2.200001 2.632957 2.990729 2.941243 16 H 4.312885 4.751200 5.468333 5.480808 4.780243 17 H 3.843586 3.626030 3.300711 2.593344 2.299211 18 H 3.228641 2.304226 2.585675 3.301177 3.643753 19 H 3.109709 4.063933 5.009890 5.031272 4.114546 20 O 3.258246 3.755691 4.147587 3.740196 2.836839 21 O 2.697529 2.816782 3.724535 4.160563 3.799883 22 H 1.097135 2.185238 3.250096 3.751092 3.374993 23 H 2.234633 3.377149 3.753518 3.254839 2.189825 6 7 8 9 10 6 C 0.000000 7 H 2.202002 0.000000 8 H 3.521504 2.426718 0.000000 9 H 4.057938 4.170539 2.477859 0.000000 10 H 3.543652 4.790822 4.288203 2.499305 0.000000 11 H 2.179109 4.100967 4.901693 4.286194 2.473607 12 H 1.183697 2.271050 4.134241 4.806188 4.160058 13 C 3.269676 2.338871 4.261395 5.439879 5.463921 14 C 2.636709 2.856921 3.734198 3.782575 3.302115 15 C 3.035205 2.287096 2.682029 3.275909 3.771844 16 H 4.334416 3.359077 5.105640 6.226545 6.244695 17 H 3.204975 3.866170 4.495350 3.960304 2.902228 18 H 3.875306 2.947179 2.446391 2.880817 3.952585 19 H 3.151229 2.185737 4.489961 5.942123 5.972809 20 O 2.675000 2.824435 4.513245 5.049140 4.460321 21 O 3.321790 1.762454 3.021489 4.427986 5.057913 22 H 2.238826 1.844344 2.526359 4.120721 4.804609 23 H 1.096919 2.972477 4.283496 4.806738 4.125915 11 12 13 14 15 11 H 0.000000 12 H 2.399412 0.000000 13 C 4.326599 2.408775 0.000000 14 C 2.699784 2.263972 2.310612 0.000000 15 C 3.750771 2.909068 2.314375 1.380593 0.000000 16 H 5.154322 3.402311 1.100130 2.956101 2.964445 17 H 2.445800 2.896468 3.228067 1.064071 2.263117 18 H 4.512475 3.921740 3.220713 2.280424 1.064379 19 H 4.574630 2.286619 1.101103 3.098151 3.101304 20 O 3.069745 1.723607 1.452151 1.419134 2.284323 21 O 4.569867 2.935295 1.451468 2.285328 1.425353 22 H 4.285656 3.011917 4.088511 4.101140 3.685313 23 H 2.536586 1.852925 4.124043 3.680004 4.127243 16 17 18 19 20 16 H 0.000000 17 H 3.710317 0.000000 18 H 3.711697 2.918055 0.000000 19 H 1.847658 4.025038 4.012915 0.000000 20 O 2.096927 2.069709 3.319401 2.079014 0.000000 21 O 2.099481 3.314963 2.051080 2.082824 2.316211 22 H 5.152588 4.917639 4.156512 3.729306 4.240800 23 H 5.178674 4.141404 4.946794 3.779648 3.543999 21 22 23 21 O 0.000000 22 H 3.558964 0.000000 23 H 4.304902 2.437785 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478246 0.713020 1.445920 2 6 0 -1.149932 1.355403 0.256252 3 6 0 -2.056641 0.768474 -0.580186 4 6 0 -2.084234 -0.666278 -0.639540 5 6 0 -1.203931 -1.354364 0.146369 6 6 0 -0.511254 -0.843960 1.383319 7 1 0 0.630227 1.035490 1.267118 8 1 0 -1.070163 2.448865 0.267114 9 1 0 -2.661201 1.340862 -1.275842 10 1 0 -2.708163 -1.155846 -1.379612 11 1 0 -1.168233 -2.447561 0.062199 12 1 0 0.584606 -1.232650 1.161620 13 6 0 2.406797 -0.012791 0.164746 14 6 0 0.537947 -0.662211 -1.028812 15 6 0 0.542761 0.717987 -0.996143 16 1 0 3.352288 -0.014368 -0.397688 17 1 0 0.166041 -1.399788 -1.699567 18 1 0 0.195025 1.516678 -1.607760 19 1 0 2.533098 -0.039893 1.258246 20 8 0 1.600996 -1.155146 -0.228260 21 8 0 1.625729 1.160469 -0.181882 22 1 0 -0.819319 1.124716 2.403981 23 1 0 -0.867622 -1.310769 2.309777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9447767 1.1273595 1.0321606 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.0969429241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.003915 0.010900 -0.002217 Ang= 1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.191631888715E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0005 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 -0.007533223 0.009861796 -0.018929110 2 6 0.011454877 -0.007536486 0.028713830 3 6 -0.005300779 0.003630318 0.004713619 4 6 0.000195320 -0.006596868 0.004402359 5 6 -0.000045533 0.015951502 0.029155521 6 6 0.002514546 -0.009251978 -0.019574750 7 1 -0.003121483 -0.000361919 0.033604419 8 1 -0.000983194 0.000263040 -0.002254545 9 1 -0.000518798 -0.000180012 0.000179856 10 1 -0.000390359 -0.000348552 0.000071226 11 1 -0.000288370 -0.001155089 -0.002245554 12 1 0.000391854 -0.005099379 0.037455597 13 6 -0.004932764 -0.002767373 -0.001754989 14 6 0.008339368 -0.015767149 -0.028409374 15 6 -0.013488323 0.007354939 -0.028126784 16 1 0.002665269 0.001256965 0.000221075 17 1 0.000209264 0.002808300 -0.001596984 18 1 0.003318991 0.001509366 -0.001732514 19 1 0.000949605 0.000314553 -0.000283853 20 8 -0.000791307 0.002799349 -0.017089467 21 8 0.002225881 -0.000221093 -0.015034093 22 1 0.001298837 0.003613480 -0.000633221 23 1 0.003830321 -0.000077710 -0.000852263 ------------------------------------------------------------------- Cartesian Forces: Max 0.037455597 RMS 0.011163069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028673570 RMS 0.005092661 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.47D-02 DEPred=-2.21D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.83D-01 DXNew= 1.4270D+00 2.0486D+00 Trust test= 1.12D+00 RLast= 6.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00810 0.01173 0.01434 0.01829 0.02012 Eigenvalues --- 0.02152 0.02165 0.02182 0.02209 0.02242 Eigenvalues --- 0.02391 0.02898 0.03882 0.04528 0.05450 Eigenvalues --- 0.05549 0.06067 0.06891 0.07160 0.07509 Eigenvalues --- 0.07760 0.08319 0.08528 0.09371 0.10572 Eigenvalues --- 0.11368 0.12022 0.14322 0.15372 0.15484 Eigenvalues --- 0.15846 0.15901 0.16834 0.17545 0.19007 Eigenvalues --- 0.20365 0.21171 0.21472 0.27397 0.28796 Eigenvalues --- 0.30156 0.31912 0.31953 0.32966 0.33685 Eigenvalues --- 0.33712 0.33716 0.33718 0.34001 0.34684 Eigenvalues --- 0.34750 0.36968 0.37230 0.38843 0.40653 Eigenvalues --- 0.41639 0.45182 0.45917 0.46350 0.48294 Eigenvalues --- 0.546901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.20024175D-02 EMin= 8.09583681D-03 Quartic linear search produced a step of 0.71306. Iteration 1 RMS(Cart)= 0.05407679 RMS(Int)= 0.00983015 Iteration 2 RMS(Cart)= 0.01283260 RMS(Int)= 0.00185177 Iteration 3 RMS(Cart)= 0.00009366 RMS(Int)= 0.00185118 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00185118 Iteration 1 RMS(Cart)= 0.00029734 RMS(Int)= 0.00010530 Iteration 2 RMS(Cart)= 0.00007847 RMS(Int)= 0.00011546 Iteration 3 RMS(Cart)= 0.00002298 RMS(Int)= 0.00012179 Iteration 4 RMS(Cart)= 0.00000676 RMS(Int)= 0.00012388 Iteration 5 RMS(Cart)= 0.00000199 RMS(Int)= 0.00012452 Iteration 6 RMS(Cart)= 0.00000059 RMS(Int)= 0.00012471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85288 -0.00381 0.01223 -0.00622 0.00617 2.85905 R2 2.94530 -0.01150 -0.01018 -0.02795 -0.03819 2.90711 R3 2.20756 -0.01120 -0.03035 -0.03552 -0.06503 2.14253 R4 2.07329 -0.00250 -0.01892 0.00002 -0.01890 2.05439 R5 2.58156 -0.00245 0.01404 -0.01973 -0.00528 2.57627 R6 2.07194 -0.00059 0.00662 -0.00668 -0.00006 2.07188 R7 4.15740 0.02791 0.00000 0.00000 0.00000 4.15740 R8 2.71411 -0.00475 0.01150 -0.01773 -0.00620 2.70791 R9 2.05021 -0.00054 -0.00106 -0.00429 -0.00535 2.04486 R10 2.58143 -0.00270 0.01320 -0.02046 -0.00763 2.57380 R11 2.04987 -0.00050 -0.00129 -0.00405 -0.00534 2.04453 R12 2.84738 -0.00303 0.01502 -0.00522 0.00962 2.85701 R13 2.07305 -0.00068 0.00690 -0.00711 -0.00021 2.07285 R14 4.18064 0.02867 0.00000 0.00000 0.00000 4.18064 R15 2.23686 -0.01441 -0.03244 -0.05003 -0.08236 2.15450 R16 2.07288 -0.00263 -0.01886 -0.00060 -0.01945 2.05343 R17 3.33056 0.02023 0.15216 0.12977 0.28300 3.61356 R18 3.25715 0.02186 0.14908 0.12802 0.27735 3.53450 R19 2.07895 -0.00110 0.01299 -0.01434 -0.00135 2.07760 R20 2.08078 -0.00092 0.01111 -0.01255 -0.00144 2.07934 R21 2.74417 0.00041 0.02156 -0.01805 0.00325 2.74742 R22 2.74288 -0.00032 0.02581 -0.02324 0.00342 2.74629 R23 2.60894 -0.00469 -0.00216 -0.00809 -0.01062 2.59833 R24 2.01080 0.00308 -0.00793 0.01277 0.00484 2.01565 R25 2.68178 0.00539 -0.03682 0.03294 -0.00427 2.67751 R26 2.01139 0.00300 -0.00244 0.01019 0.00775 2.01914 R27 2.69353 0.00282 -0.03465 0.01828 -0.01642 2.67711 A1 1.96492 0.00294 -0.00116 0.00715 0.00312 1.96804 A2 1.75596 0.00270 0.00711 0.02836 0.03578 1.79173 A3 1.97159 -0.00312 -0.00602 -0.01950 -0.02447 1.94712 A4 1.86471 0.00133 0.01631 0.01059 0.02641 1.89112 A5 1.98597 -0.00162 0.00044 -0.01814 -0.01734 1.96863 A6 1.90187 -0.00161 -0.01503 -0.00086 -0.01590 1.88597 A7 2.20804 -0.00524 -0.01250 -0.02476 -0.04271 2.16533 A8 1.96512 0.00252 -0.02096 0.01915 -0.00231 1.96281 A9 2.07468 0.00234 0.01603 0.00948 0.02329 2.09797 A10 2.05697 0.00202 -0.00765 0.01199 0.00202 2.05899 A11 2.13622 -0.00118 0.00808 -0.00895 -0.00034 2.13588 A12 2.08269 -0.00082 -0.00288 -0.00505 -0.00717 2.07552 A13 2.05673 0.00193 -0.00727 0.01119 0.00078 2.05751 A14 2.08300 -0.00080 -0.00318 -0.00467 -0.00666 2.07634 A15 2.13630 -0.00111 0.00809 -0.00820 0.00085 2.13716 A16 2.21170 -0.00551 -0.01261 -0.02654 -0.04407 2.16763 A17 2.07007 0.00261 0.01578 0.01215 0.02637 2.09644 A18 1.96664 0.00256 -0.01986 0.01931 -0.00100 1.96564 A19 1.96178 0.00313 -0.00256 0.01135 0.00685 1.96863 A20 1.89225 0.00067 0.01347 -0.00743 0.00238 1.89463 A21 1.98022 -0.00132 0.00147 -0.01272 -0.00956 1.97066 A22 1.73210 0.00279 0.00945 0.03137 0.04369 1.77579 A23 1.98215 -0.00333 -0.00402 -0.02172 -0.02622 1.95593 A24 1.89570 -0.00141 -0.01651 0.00529 -0.01070 1.88500 A25 2.32044 -0.00015 -0.05931 -0.05784 -0.11421 2.20622 A26 2.32156 0.00014 -0.05617 -0.06076 -0.11557 2.20598 A27 1.99226 0.00102 0.01627 0.02090 0.03703 2.02929 A28 1.91496 0.00015 0.00532 -0.01125 -0.00546 1.90950 A29 1.91936 -0.00025 0.00697 -0.01857 -0.01080 1.90857 A30 1.88920 0.00011 -0.00497 0.00285 -0.00232 1.88688 A31 1.89524 -0.00014 -0.00480 -0.00122 -0.00647 1.88877 A32 1.84694 -0.00105 -0.02136 0.00672 -0.01657 1.83037 A33 2.35902 0.00114 0.06074 0.00815 0.06295 2.42197 A34 1.90847 -0.00058 0.01026 -0.01138 -0.00042 1.90804 A35 1.95696 -0.00026 -0.09533 0.01649 -0.07820 1.87876 A36 2.39710 -0.00206 0.01210 -0.01276 -0.00398 2.39312 A37 1.90341 0.00070 0.00088 -0.00059 -0.00147 1.90194 A38 1.92149 0.00156 -0.03926 0.02890 -0.01300 1.90849 A39 1.71566 -0.00284 0.01903 -0.00835 0.00731 1.72297 A40 1.59958 0.00303 0.01659 0.02147 0.03971 1.63929 A41 1.87035 -0.00004 -0.00159 -0.00032 -0.00342 1.86692 A42 1.62111 -0.00267 0.02706 0.00464 0.03276 1.65387 A43 1.58929 0.00301 0.01502 0.01524 0.03102 1.62031 A44 1.86957 0.00050 0.00240 0.00019 0.00208 1.87165 D1 0.35318 0.00045 0.08746 0.01151 0.09899 0.45217 D2 -3.07679 -0.00050 -0.00164 0.02954 0.02958 -3.04721 D3 2.33235 0.00455 0.10945 0.04157 0.15091 2.48325 D4 -1.09763 0.00360 0.02034 0.05961 0.08150 -1.01613 D5 -1.92607 0.00291 0.09346 0.04844 0.14183 -1.78424 D6 0.92714 0.00195 0.00435 0.06647 0.07242 0.99957 D7 0.00248 0.00012 0.00075 0.00214 0.00243 0.00491 D8 1.89940 0.00534 0.01799 0.04091 0.05960 1.95900 D9 -2.27633 0.00318 0.00751 0.03418 0.04168 -2.23465 D10 -1.90907 -0.00517 -0.01587 -0.04049 -0.05698 -1.96605 D11 -0.01216 0.00005 0.00137 -0.00172 0.00020 -0.01196 D12 2.09530 -0.00212 -0.00911 -0.00845 -0.01773 2.07758 D13 2.27443 -0.00309 -0.00855 -0.03566 -0.04441 2.23002 D14 -2.11185 0.00213 0.00869 0.00311 0.01277 -2.09908 D15 -0.00438 -0.00003 -0.00179 -0.00362 -0.00516 -0.00954 D16 -0.69580 -0.00339 -0.01307 -0.00339 -0.01375 -0.70956 D17 1.35849 0.00155 -0.00555 0.02095 0.01746 1.37595 D18 -2.77194 -0.00055 -0.00371 0.00496 0.00298 -2.76897 D19 -0.37219 -0.00053 -0.09226 -0.01639 -0.10811 -0.48030 D20 2.89994 -0.00063 -0.06688 0.00183 -0.06549 2.83445 D21 3.07393 0.00056 0.00501 -0.03636 -0.02881 3.04513 D22 0.06288 0.00045 0.03039 -0.01814 0.01382 0.07669 D23 0.00241 0.00005 0.00176 0.00375 0.00511 0.00752 D24 -3.01401 -0.00003 0.02510 0.01895 0.04286 -2.97115 D25 3.01760 0.00011 -0.02219 -0.01425 -0.03550 2.98210 D26 0.00118 0.00003 0.00115 0.00095 0.00225 0.00343 D27 0.37161 0.00038 0.09027 0.01080 0.10066 0.47227 D28 -3.07199 -0.00050 -0.00261 0.03541 0.03125 -3.04074 D29 -2.89923 0.00050 0.06551 -0.00457 0.06094 -2.83830 D30 -0.05965 -0.00038 -0.02737 0.02005 -0.00848 -0.06812 D31 -0.35716 -0.00057 -0.08799 -0.01265 -0.10040 -0.45756 D32 -2.35404 -0.00395 -0.10734 -0.02484 -0.12983 -2.48387 D33 1.92067 -0.00260 -0.09199 -0.04012 -0.13101 1.78966 D34 3.07137 0.00016 -0.00270 -0.03554 -0.04030 3.03107 D35 1.07449 -0.00323 -0.02205 -0.04773 -0.06973 1.00476 D36 -0.93398 -0.00187 -0.00671 -0.06301 -0.07091 -1.00489 D37 -1.21668 -0.00223 -0.02583 -0.05948 -0.08344 -1.30012 D38 0.83340 0.00278 -0.01987 -0.03506 -0.05385 0.77955 D39 2.90746 -0.00015 -0.02594 -0.04253 -0.06664 2.84082 D40 -1.87170 -0.00065 0.01009 0.01109 0.02234 -1.84937 D41 -0.00071 -0.00007 0.01351 0.01233 0.02878 0.02807 D42 1.71817 0.00169 0.01946 0.05474 0.07301 1.79118 D43 -0.15998 0.00146 0.01754 0.05222 0.06891 -0.09107 D44 2.77704 0.00024 0.02148 0.02326 0.04485 2.82189 D45 -1.85978 0.00254 0.04485 0.04329 0.08874 -1.77104 D46 0.59275 -0.00121 0.00110 0.00263 0.00364 0.59639 D47 2.23911 0.00109 0.02447 0.02266 0.04753 2.28665 D48 -1.43619 -0.00057 0.02049 -0.00073 0.02040 -1.41579 D49 0.21018 0.00173 0.04387 0.01930 0.06429 0.27447 D50 -2.81309 0.00002 -0.01926 -0.02784 -0.04646 -2.85956 D51 1.86440 -0.00233 -0.04337 -0.04526 -0.08949 1.77491 D52 -0.62178 0.00104 0.00249 -0.01486 -0.01160 -0.63338 D53 -2.22747 -0.00131 -0.02163 -0.03228 -0.05463 -2.28210 D54 1.40306 0.00056 -0.01714 -0.00869 -0.02557 1.37749 D55 -0.20263 -0.00179 -0.04126 -0.02612 -0.06860 -0.27123 D56 -0.00716 0.00045 0.00468 0.00161 0.00869 0.00153 D57 -2.72447 -0.00082 0.12051 -0.05794 0.06871 -2.65576 D58 2.72978 0.00129 -0.11073 0.04791 -0.06567 2.66411 D59 0.01247 0.00002 0.00509 -0.01163 -0.00566 0.00682 D60 1.59030 -0.00321 -0.00739 -0.00603 -0.01883 1.57147 D61 -0.14123 -0.00119 -0.03249 -0.00406 -0.03887 -0.18010 D62 -1.85563 -0.00220 -0.07257 0.02840 -0.03893 -1.89457 D63 2.69602 -0.00019 -0.09768 0.03037 -0.05897 2.63706 D64 -1.50785 0.00305 -0.00855 0.01315 0.00401 -1.50384 D65 0.12131 0.00120 0.02441 0.02273 0.04820 0.16951 D66 1.93532 0.00305 0.06698 -0.02026 0.04490 1.98022 D67 -2.71871 0.00120 0.09994 -0.01067 0.08908 -2.62962 Item Value Threshold Converged? Maximum Force 0.020079 0.000450 NO RMS Force 0.003708 0.000300 NO Maximum Displacement 0.257618 0.001800 NO RMS Displacement 0.059564 0.001200 NO Predicted change in Energy=-1.094724D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357094 -0.373025 -1.284665 2 6 0 0.063363 -0.240439 -1.788374 3 6 0 0.787898 0.913171 -1.735152 4 6 0 0.075096 2.156096 -1.756122 5 6 0 -1.284656 2.109667 -1.818969 6 6 0 -2.120638 0.962417 -1.298698 7 1 0 -1.829204 -1.062259 -2.051163 8 1 0 0.572386 -1.208410 -1.865858 9 1 0 1.865188 0.926007 -1.836180 10 1 0 0.630659 3.076755 -1.875630 11 1 0 -1.862318 3.035217 -1.932368 12 1 0 -2.944752 0.900897 -2.084135 13 6 0 -2.858473 -0.437685 -4.237549 14 6 0 -1.329305 1.247388 -3.855817 15 6 0 -0.635214 0.060467 -3.852702 16 1 0 -3.079659 -0.565408 -5.306885 17 1 0 -1.179170 2.263692 -4.142684 18 1 0 0.334492 -0.280182 -4.144734 19 1 0 -3.589592 -0.864459 -3.534643 20 8 0 -2.717892 0.978259 -3.939090 21 8 0 -1.556370 -1.012021 -3.943144 22 1 0 -1.393519 -0.868880 -0.317886 23 1 0 -2.583686 1.195006 -0.343582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512944 0.000000 3 C 2.541305 1.363305 0.000000 4 C 2.944468 2.396781 1.432965 0.000000 5 C 2.540568 2.709444 2.394599 1.361995 0.000000 6 C 1.538377 2.540966 2.941514 2.540739 1.511863 7 H 1.133776 2.079964 3.294147 3.751161 3.226695 8 H 2.181409 1.096392 2.136501 3.402828 3.802688 9 H 3.517776 2.146964 1.082092 2.173467 3.364946 10 H 4.025094 3.366485 2.173834 1.081918 2.146369 11 H 3.505836 3.802487 3.400826 2.134827 1.096903 12 H 2.186935 3.230925 3.748948 3.286730 2.070594 13 C 3.313283 3.817655 4.624157 4.635839 3.849082 14 C 3.039298 2.903011 3.015206 2.684551 2.212300 15 C 2.702562 2.200001 2.690050 3.048254 2.959234 16 H 4.379782 4.729070 5.468224 5.474210 4.748012 17 H 3.892583 3.654769 3.389612 2.698228 2.331202 18 H 3.324165 2.372239 2.726857 3.421725 3.707047 19 H 3.207484 4.096697 5.055744 5.071175 4.135419 20 O 3.274708 3.721046 4.141515 3.735429 2.798064 21 O 2.741448 2.803909 3.751958 4.181114 3.785616 22 H 1.087134 2.163279 3.153241 3.657298 3.337191 23 H 2.202019 3.339879 3.658344 3.160393 2.168145 6 7 8 9 10 6 C 0.000000 7 H 2.179553 0.000000 8 H 3.505216 2.413158 0.000000 9 H 4.022067 4.200946 2.495586 0.000000 10 H 3.517515 4.818005 4.285572 2.480189 0.000000 11 H 2.182834 4.099331 4.892911 4.283960 2.493968 12 H 1.140113 2.258210 4.106955 4.816392 4.190632 13 C 3.337893 2.495952 4.241430 5.471673 5.486711 14 C 2.691891 2.973406 3.688808 3.793020 3.333044 15 C 3.089165 2.435502 2.648753 3.326789 3.822204 16 H 4.395399 3.522815 5.058809 6.222670 6.229392 17 H 3.266180 3.982330 4.506371 4.046909 3.012654 18 H 3.958742 3.110669 2.472139 3.021149 4.062706 19 H 3.239560 2.310585 4.497244 5.987083 6.007995 20 O 2.707145 2.918519 4.461585 5.042775 4.458065 21 O 3.348119 1.912213 2.980820 4.461200 5.076987 22 H 2.200987 1.797627 2.525130 4.018209 4.700202 23 H 1.086626 2.929218 4.249061 4.700286 4.027427 11 12 13 14 15 11 H 0.000000 12 H 2.397920 0.000000 13 C 4.285702 2.537014 0.000000 14 C 2.679570 2.422516 2.307281 0.000000 15 C 3.747347 3.027890 2.310659 1.374974 0.000000 16 H 5.082695 3.543214 1.099416 2.907846 2.912332 17 H 2.438737 3.035146 3.182216 1.066634 2.287833 18 H 4.551089 4.049007 3.198195 2.277095 1.068482 19 H 4.556120 2.374083 1.100340 3.109975 3.112073 20 O 2.998336 1.870377 1.453870 1.416877 2.277577 21 O 4.529566 3.007120 1.453275 2.272468 1.416665 22 H 4.250682 2.942459 4.206635 4.123066 3.732779 23 H 2.535939 1.801774 4.231331 3.729881 4.171049 16 17 18 19 20 16 H 0.000000 17 H 3.601532 0.000000 18 H 3.617786 2.960148 0.000000 19 H 1.868236 3.995644 4.013978 0.000000 20 O 2.093955 2.015305 3.308023 2.078232 0.000000 21 O 2.092764 3.303391 2.037544 2.079096 2.304423 22 H 5.274967 4.948538 4.239970 3.894904 4.275395 23 H 5.289558 4.189025 5.014050 3.928881 3.604534 21 22 23 21 O 0.000000 22 H 3.631736 0.000000 23 H 4.345480 2.382600 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549601 0.695248 1.450841 2 6 0 -1.127060 1.353916 0.217271 3 6 0 -2.055371 0.773130 -0.594843 4 6 0 -2.084408 -0.657741 -0.666629 5 6 0 -1.188029 -1.351768 0.088261 6 6 0 -0.588064 -0.840948 1.378546 7 1 0 0.534305 1.026820 1.425213 8 1 0 -1.011626 2.444120 0.231610 9 1 0 -2.652567 1.344329 -1.293422 10 1 0 -2.699961 -1.132210 -1.419304 11 1 0 -1.113627 -2.441797 -0.009198 12 1 0 0.482015 -1.227635 1.306006 13 6 0 2.428033 -0.037251 0.195854 14 6 0 0.573827 -0.633950 -1.040841 15 6 0 0.604948 0.739814 -0.992287 16 1 0 3.348626 -0.040690 -0.405155 17 1 0 0.285337 -1.406373 -1.717483 18 1 0 0.342040 1.552075 -1.634755 19 1 0 2.559030 -0.077878 1.287612 20 8 0 1.588194 -1.155876 -0.200489 21 8 0 1.648209 1.146510 -0.124448 22 1 0 -0.999989 1.085518 2.360071 23 1 0 -1.050454 -1.294061 2.251267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9474279 1.1148914 1.0259369 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4306385246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.004373 0.012921 0.002678 Ang= -1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.532817507633E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0001 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 0.000844324 0.004088116 -0.017175826 2 6 0.008427326 -0.011170322 0.027946454 3 6 -0.001189244 0.004570557 -0.000290678 4 6 0.004136167 -0.004082747 0.000329710 5 6 -0.005751465 0.013672752 0.028705088 6 6 0.002602970 -0.000907747 -0.018819574 7 1 -0.004993729 -0.002513248 0.015735793 8 1 -0.000432985 0.001567349 -0.003053156 9 1 0.001612705 -0.000361679 0.000121450 10 1 0.000610627 0.001627752 -0.000012106 11 1 0.001118181 -0.001616497 -0.002931897 12 1 -0.004381443 -0.003770244 0.017792568 13 6 -0.000773524 0.000131094 0.004234419 14 6 -0.001470448 -0.004580810 -0.022865952 15 6 -0.005239894 0.004623365 -0.020991985 16 1 0.000309370 0.000190133 0.000851650 17 1 0.007295253 0.002331831 0.000966323 18 1 0.003451014 0.003110443 0.002306837 19 1 0.000734966 0.000247406 -0.001725252 20 8 -0.006395887 -0.001845514 -0.012543010 21 8 -0.001918466 -0.006320185 -0.010466985 22 1 0.001267137 -0.000856851 0.006014373 23 1 0.000137045 0.001865045 0.005871755 ------------------------------------------------------------------- Cartesian Forces: Max 0.028705088 RMS 0.008501171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020230260 RMS 0.003494026 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.38D-02 DEPred=-1.09D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-01 DXNew= 2.4000D+00 2.0813D+00 Trust test= 1.26D+00 RLast= 6.94D-01 DXMaxT set to 2.08D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00928 0.01162 0.01587 0.01835 0.02085 Eigenvalues --- 0.02173 0.02205 0.02248 0.02297 0.02303 Eigenvalues --- 0.02491 0.02795 0.03786 0.04495 0.04701 Eigenvalues --- 0.05710 0.06225 0.07094 0.07176 0.07662 Eigenvalues --- 0.07777 0.08198 0.08315 0.09436 0.10283 Eigenvalues --- 0.11249 0.11630 0.13908 0.14982 0.15185 Eigenvalues --- 0.15732 0.15810 0.16104 0.17301 0.18942 Eigenvalues --- 0.20504 0.20770 0.21096 0.27320 0.28770 Eigenvalues --- 0.30151 0.31429 0.31919 0.32622 0.33714 Eigenvalues --- 0.33718 0.33782 0.33934 0.34088 0.34619 Eigenvalues --- 0.34726 0.36964 0.37230 0.39322 0.40205 Eigenvalues --- 0.42383 0.45406 0.45668 0.46324 0.48824 Eigenvalues --- 0.559771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.65780263D-03 EMin= 9.27506485D-03 Quartic linear search produced a step of 0.53824. Iteration 1 RMS(Cart)= 0.06220894 RMS(Int)= 0.00648461 Iteration 2 RMS(Cart)= 0.00892260 RMS(Int)= 0.00114152 Iteration 3 RMS(Cart)= 0.00005259 RMS(Int)= 0.00114128 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00114128 Iteration 1 RMS(Cart)= 0.00045236 RMS(Int)= 0.00016685 Iteration 2 RMS(Cart)= 0.00012507 RMS(Int)= 0.00018306 Iteration 3 RMS(Cart)= 0.00003616 RMS(Int)= 0.00019305 Iteration 4 RMS(Cart)= 0.00001048 RMS(Int)= 0.00019630 Iteration 5 RMS(Cart)= 0.00000304 RMS(Int)= 0.00019727 Iteration 6 RMS(Cart)= 0.00000088 RMS(Int)= 0.00019755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85905 -0.00055 0.00332 0.00654 0.01018 2.86923 R2 2.90711 0.00160 -0.02056 0.01111 -0.00872 2.89839 R3 2.14253 -0.00155 -0.03500 -0.01039 -0.04402 2.09850 R4 2.05439 0.00570 -0.01017 0.02021 0.01004 2.06442 R5 2.57627 0.00350 -0.00284 0.01064 0.00820 2.58448 R6 2.07188 -0.00137 -0.00003 -0.00504 -0.00507 2.06681 R7 4.15740 0.02023 0.00000 0.00000 0.00000 4.15740 R8 2.70791 -0.00023 -0.00334 0.00390 0.00014 2.70805 R9 2.04486 0.00159 -0.00288 0.00590 0.00302 2.04788 R10 2.57380 0.00474 -0.00411 0.01564 0.01073 2.58452 R11 2.04453 0.00170 -0.00287 0.00631 0.00343 2.04796 R12 2.85701 -0.00098 0.00518 0.00573 0.01086 2.86786 R13 2.07285 -0.00165 -0.00011 -0.00605 -0.00616 2.06669 R14 4.18064 0.01996 0.00000 0.00000 0.00000 4.18064 R15 2.15450 -0.00086 -0.04433 0.00223 -0.04224 2.11227 R16 2.05343 0.00550 -0.01047 0.01955 0.00908 2.06251 R17 3.61356 0.01049 0.15232 0.09298 0.24548 3.85904 R18 3.53450 0.01267 0.14928 0.10895 0.25924 3.79374 R19 2.07760 -0.00091 -0.00073 -0.00286 -0.00359 2.07400 R20 2.07934 -0.00169 -0.00078 -0.00694 -0.00772 2.07162 R21 2.74742 0.00030 0.00175 -0.00621 -0.00472 2.74270 R22 2.74629 0.00068 0.00184 -0.00365 -0.00103 2.74526 R23 2.59833 0.00094 -0.00572 0.00255 -0.00366 2.59467 R24 2.01565 0.00299 0.00261 0.00531 0.00792 2.02356 R25 2.67751 0.00704 -0.00230 0.00682 0.00453 2.68204 R26 2.01914 0.00151 0.00417 0.00052 0.00469 2.02383 R27 2.67711 0.00731 -0.00884 0.01661 0.00688 2.68399 A1 1.96804 0.00235 0.00168 0.00805 0.00702 1.97506 A2 1.79173 0.00269 0.01926 0.02666 0.04554 1.83727 A3 1.94712 -0.00297 -0.01317 -0.02397 -0.03633 1.91079 A4 1.89112 -0.00016 0.01421 0.00070 0.01474 1.90586 A5 1.96863 -0.00091 -0.00933 -0.00932 -0.01882 1.94981 A6 1.88597 -0.00070 -0.00856 0.00195 -0.00662 1.87935 A7 2.16533 -0.00294 -0.02299 -0.00845 -0.03321 2.13213 A8 1.96281 0.00286 -0.00124 0.01089 0.00988 1.97269 A9 2.09797 0.00030 0.01253 0.00392 0.01596 2.11392 A10 2.05899 0.00121 0.00109 -0.00005 -0.00013 2.05886 A11 2.13588 -0.00096 -0.00018 0.00026 0.00037 2.13626 A12 2.07552 -0.00014 -0.00386 0.00057 -0.00290 2.07262 A13 2.05751 0.00149 0.00042 0.00449 0.00240 2.05991 A14 2.07634 -0.00040 -0.00358 -0.00293 -0.00564 2.07070 A15 2.13716 -0.00104 0.00046 -0.00234 -0.00099 2.13616 A16 2.16763 -0.00254 -0.02372 -0.00384 -0.02866 2.13897 A17 2.09644 0.00057 0.01419 0.00415 0.01843 2.11487 A18 1.96564 0.00230 -0.00054 0.00704 0.00636 1.97200 A19 1.96863 0.00098 0.00369 -0.00407 -0.00146 1.96717 A20 1.89463 -0.00068 0.00128 0.01055 0.00601 1.90064 A21 1.97066 -0.00075 -0.00514 -0.01911 -0.02385 1.94682 A22 1.77579 0.00439 0.02352 0.06439 0.09001 1.86581 A23 1.95593 -0.00268 -0.01411 -0.02928 -0.04571 1.91022 A24 1.88500 -0.00077 -0.00576 -0.01284 -0.01623 1.86878 A25 2.20622 -0.00074 -0.06148 -0.07104 -0.13006 2.07616 A26 2.20598 -0.00001 -0.06221 -0.03105 -0.09375 2.11223 A27 2.02929 -0.00005 0.01993 -0.00152 0.01834 2.04762 A28 1.90950 -0.00118 -0.00294 -0.01211 -0.01440 1.89510 A29 1.90857 -0.00039 -0.00581 -0.00592 -0.01160 1.89697 A30 1.88688 0.00041 -0.00125 0.00601 0.00448 1.89136 A31 1.88877 -0.00056 -0.00348 -0.00028 -0.00350 1.88527 A32 1.83037 0.00201 -0.00892 0.01602 0.00584 1.83621 A33 2.42197 -0.00498 0.03388 -0.01531 0.01835 2.44033 A34 1.90804 -0.00141 -0.00023 -0.00372 -0.00383 1.90421 A35 1.87876 0.00702 -0.04209 0.04179 -0.00070 1.87806 A36 2.39312 -0.00374 -0.00214 -0.01994 -0.02166 2.37146 A37 1.90194 0.00081 -0.00079 0.00690 0.00416 1.90611 A38 1.90849 0.00354 -0.00700 0.01196 0.00523 1.91371 A39 1.72297 -0.00158 0.00393 -0.00896 -0.00885 1.71411 A40 1.63929 -0.00017 0.02137 -0.02794 -0.00494 1.63435 A41 1.86692 0.00013 -0.00184 -0.00277 -0.00593 1.86100 A42 1.65387 -0.00105 0.01763 -0.00219 0.01586 1.66973 A43 1.62031 0.00075 0.01670 -0.00823 0.00764 1.62796 A44 1.87165 -0.00134 0.00112 -0.00690 -0.00565 1.86601 D1 0.45217 -0.00073 0.05328 0.01505 0.06869 0.52086 D2 -3.04721 0.00014 0.01592 0.03549 0.05175 -2.99545 D3 2.48325 0.00172 0.08122 0.03502 0.11766 2.60091 D4 -1.01613 0.00259 0.04387 0.05546 0.10072 -0.91540 D5 -1.78424 0.00107 0.07634 0.04132 0.11777 -1.66647 D6 0.99957 0.00194 0.03898 0.06177 0.10083 1.10040 D7 0.00491 -0.00051 0.00131 -0.01597 -0.01548 -0.01057 D8 1.95900 0.00491 0.03208 0.06586 0.09782 2.05682 D9 -2.23465 0.00302 0.02243 0.04492 0.06700 -2.16765 D10 -1.96605 -0.00493 -0.03067 -0.05298 -0.08460 -2.05065 D11 -0.01196 0.00049 0.00011 0.02885 0.02870 0.01674 D12 2.07758 -0.00140 -0.00954 0.00791 -0.00212 2.07545 D13 2.23002 -0.00338 -0.02390 -0.05011 -0.07442 2.15560 D14 -2.09908 0.00204 0.00687 0.03172 0.03888 -2.06020 D15 -0.00954 0.00015 -0.00278 0.01078 0.00806 -0.00148 D16 -0.70956 -0.00285 -0.00740 -0.03109 -0.03729 -0.74685 D17 1.37595 0.00113 0.00940 -0.00802 0.00281 1.37876 D18 -2.76897 -0.00050 0.00160 -0.01773 -0.01524 -2.78421 D19 -0.48030 0.00134 -0.05819 -0.00105 -0.05911 -0.53942 D20 2.83445 0.00066 -0.03525 -0.00633 -0.04181 2.79264 D21 3.04513 -0.00001 -0.01551 -0.02403 -0.03854 3.00659 D22 0.07669 -0.00070 0.00744 -0.02932 -0.02124 0.05545 D23 0.00752 -0.00018 0.00275 -0.00847 -0.00612 0.00141 D24 -2.97115 -0.00041 0.02307 -0.00302 0.01989 -2.95125 D25 2.98210 0.00039 -0.01911 -0.00340 -0.02245 2.95965 D26 0.00343 0.00016 0.00121 0.00205 0.00356 0.00699 D27 0.47227 -0.00103 0.05418 0.00751 0.06204 0.53431 D28 -3.04074 0.00059 0.01682 0.03364 0.05095 -2.98979 D29 -2.83830 -0.00072 0.03280 0.00183 0.03455 -2.80375 D30 -0.06812 0.00090 -0.00456 0.02796 0.02346 -0.04466 D31 -0.45756 0.00153 -0.05404 0.00728 -0.04667 -0.50422 D32 -2.48387 -0.00060 -0.06988 -0.03997 -0.10802 -2.59188 D33 1.78966 -0.00098 -0.07052 -0.04793 -0.11665 1.67302 D34 3.03107 0.00025 -0.02169 -0.01679 -0.03944 2.99163 D35 1.00476 -0.00188 -0.03753 -0.06405 -0.10079 0.90397 D36 -1.00489 -0.00226 -0.03817 -0.07201 -0.10942 -1.11431 D37 -1.30012 -0.00176 -0.04491 -0.04535 -0.08837 -1.38848 D38 0.77955 0.00127 -0.02898 -0.01327 -0.03801 0.74154 D39 2.84082 0.00003 -0.03587 -0.02068 -0.05347 2.78734 D40 -1.84937 -0.00097 0.01202 -0.03944 -0.02710 -1.87647 D41 0.02807 -0.00232 0.01549 -0.04741 -0.03059 -0.00252 D42 1.79118 -0.00055 0.03930 -0.04266 -0.00520 1.78598 D43 -0.09107 -0.00046 0.03709 -0.03363 0.00274 -0.08833 D44 2.82189 0.00048 0.02414 0.03045 0.05437 2.87626 D45 -1.77104 -0.00019 0.04777 -0.00269 0.04520 -1.72584 D46 0.59639 0.00105 0.00196 0.03647 0.03803 0.63442 D47 2.28665 0.00038 0.02558 0.00332 0.02886 2.31551 D48 -1.41579 0.00053 0.01098 0.02629 0.03714 -1.37865 D49 0.27447 -0.00014 0.03460 -0.00686 0.02797 0.30244 D50 -2.85956 0.00057 -0.02501 0.03224 0.00657 -2.85298 D51 1.77491 0.00026 -0.04817 0.04235 -0.00582 1.76910 D52 -0.63338 -0.00014 -0.00624 0.02608 0.01932 -0.61406 D53 -2.28210 -0.00046 -0.02940 0.03618 0.00693 -2.27517 D54 1.37749 0.00106 -0.01376 0.04065 0.02573 1.40321 D55 -0.27123 0.00075 -0.03692 0.05076 0.01333 -0.25789 D56 0.00153 -0.00046 0.00468 -0.00731 -0.00287 -0.00134 D57 -2.65576 -0.00360 0.03698 -0.00989 0.02702 -2.62875 D58 2.66411 0.00372 -0.03535 0.07462 0.03966 2.70377 D59 0.00682 0.00058 -0.00304 0.07204 0.06955 0.07637 D60 1.57147 -0.00169 -0.01014 -0.05684 -0.07128 1.50019 D61 -0.18010 0.00001 -0.02092 -0.03804 -0.05968 -0.23978 D62 -1.89457 -0.00165 -0.02096 -0.01413 -0.03705 -1.93162 D63 2.63706 0.00005 -0.03174 0.00467 -0.02545 2.61160 D64 -1.50384 -0.00009 0.00216 -0.07226 -0.07029 -1.57412 D65 0.16951 -0.00105 0.02594 -0.07773 -0.05173 0.11778 D66 1.98022 -0.00033 0.02417 -0.06485 -0.04063 1.93959 D67 -2.62962 -0.00130 0.04795 -0.07032 -0.02207 -2.65169 Item Value Threshold Converged? Maximum Force 0.011547 0.000450 NO RMS Force 0.002464 0.000300 NO Maximum Displacement 0.212911 0.001800 NO RMS Displacement 0.063226 0.001200 NO Predicted change in Energy=-5.975601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354722 -0.373239 -1.272949 2 6 0 0.066062 -0.272330 -1.798795 3 6 0 0.800159 0.877089 -1.696840 4 6 0 0.099615 2.126834 -1.728106 5 6 0 -1.261714 2.097369 -1.856322 6 6 0 -2.108799 0.961772 -1.312260 7 1 0 -1.863108 -1.099610 -1.941600 8 1 0 0.552459 -1.245968 -1.906708 9 1 0 1.881478 0.883701 -1.768181 10 1 0 0.672604 3.041170 -1.828865 11 1 0 -1.834205 3.013449 -2.026936 12 1 0 -2.990512 0.859676 -1.991636 13 6 0 -2.856853 -0.452586 -4.278379 14 6 0 -1.398656 1.290663 -3.911740 15 6 0 -0.668283 0.130661 -3.833086 16 1 0 -3.031399 -0.578187 -5.354622 17 1 0 -1.287472 2.307599 -4.228194 18 1 0 0.330034 -0.167515 -4.080923 19 1 0 -3.583139 -0.907062 -3.594466 20 8 0 -2.778508 0.966688 -3.985100 21 8 0 -1.543076 -0.981605 -3.955027 22 1 0 -1.341617 -0.800623 -0.267658 23 1 0 -2.492808 1.234328 -0.327640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518329 0.000000 3 C 2.527155 1.367646 0.000000 4 C 2.927905 2.400439 1.433039 0.000000 5 C 2.540251 2.716941 2.401215 1.367671 0.000000 6 C 1.533764 2.547498 2.935491 2.531282 1.517608 7 H 1.110480 2.103920 3.325693 3.782565 3.254170 8 H 2.191038 1.093709 2.147736 3.407750 3.804164 9 H 3.506871 2.152459 1.083690 2.173021 3.370521 10 H 4.009649 3.368691 2.171853 1.083734 2.152464 11 H 3.502578 3.802552 3.407766 2.148266 1.093644 12 H 2.170806 3.265160 3.802156 3.350227 2.130478 13 C 3.360848 3.837221 4.669702 4.679530 3.861748 14 C 3.119890 3.008800 3.148271 2.777094 2.212299 15 C 2.698039 2.200001 2.697596 3.000885 2.850911 16 H 4.417386 4.725645 5.493454 5.502000 4.746418 17 H 3.990600 3.793424 3.579429 2.864808 2.381310 18 H 3.281074 2.299734 2.645008 3.294370 3.551367 19 H 3.261939 4.116307 5.098772 5.123524 4.175735 20 O 3.343402 3.795612 4.248649 3.837128 2.847947 21 O 2.756652 2.782397 3.747653 4.161730 3.736817 22 H 1.092446 2.145934 3.073187 3.574921 3.305842 23 H 2.184747 3.313929 3.584126 3.078722 2.144131 6 7 8 9 10 6 C 0.000000 7 H 2.169270 0.000000 8 H 3.508530 2.420248 0.000000 9 H 4.016997 4.240934 2.514154 0.000000 10 H 3.510980 4.856810 4.289527 2.473809 0.000000 11 H 2.189872 4.114046 4.883979 4.290581 2.514775 12 H 1.117763 2.261050 4.122329 4.877171 4.266595 13 C 3.370142 2.620440 4.228202 5.526168 5.537465 14 C 2.714731 3.132183 3.776440 3.939510 3.419467 15 C 3.019999 2.553212 2.663879 3.366330 3.779675 16 H 4.423048 3.644929 5.017777 6.255880 6.265010 17 H 3.314890 4.143542 4.626282 4.256923 3.183835 18 H 3.858587 3.202402 2.437160 2.976711 3.935070 19 H 3.297679 2.393229 4.479571 6.033588 6.067720 20 O 2.755469 3.046874 4.506762 5.161113 4.567603 21 O 3.328810 2.042115 2.942239 4.470932 5.060881 22 H 2.187647 1.778603 2.544080 3.934064 4.610187 23 H 1.091433 2.906657 4.233081 4.618709 3.941851 11 12 13 14 15 11 H 0.000000 12 H 2.444797 0.000000 13 C 4.257723 2.639903 0.000000 14 C 2.590401 2.531117 2.302104 0.000000 15 C 3.596111 3.052073 2.308312 1.373039 0.000000 16 H 5.040498 3.657703 1.097516 2.870603 2.898596 17 H 2.375432 3.162122 3.175547 1.070824 2.297513 18 H 4.361344 4.055399 3.205699 2.267878 1.070966 19 H 4.570156 2.457973 1.096255 3.114904 3.103255 20 O 2.985858 2.007560 1.451375 1.419272 2.274884 21 O 4.445531 3.056188 1.452731 2.277264 1.420306 22 H 4.229048 2.906466 4.301506 4.201912 3.746057 23 H 2.546887 1.776782 4.311211 3.747814 4.103062 16 17 18 19 20 16 H 0.000000 17 H 3.554980 0.000000 18 H 3.618037 2.960440 0.000000 19 H 1.873693 4.000718 4.012043 0.000000 20 O 2.079948 2.019981 3.310382 2.076286 0.000000 21 O 2.082479 3.310410 2.046249 2.073021 2.307171 22 H 5.364890 5.034860 4.211441 4.012904 4.359750 23 H 5.370832 4.221263 4.901095 4.055431 3.678351 21 22 23 21 O 0.000000 22 H 3.697301 0.000000 23 H 4.355489 2.338773 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614360 0.796351 1.391879 2 6 0 -1.169942 1.357706 0.095140 3 6 0 -2.103256 0.688188 -0.647239 4 6 0 -2.083220 -0.744420 -0.618370 5 6 0 -1.133526 -1.358421 0.150791 6 6 0 -0.585252 -0.736840 1.422076 7 1 0 0.424772 1.182643 1.456288 8 1 0 -1.056198 2.442536 0.015108 9 1 0 -2.730879 1.186144 -1.376975 10 1 0 -2.691919 -1.286953 -1.332248 11 1 0 -0.978970 -2.440039 0.103124 12 1 0 0.475078 -1.076975 1.519044 13 6 0 2.448178 0.084346 0.204779 14 6 0 0.669477 -0.764184 -0.985137 15 6 0 0.566223 0.604340 -1.026543 16 1 0 3.352170 0.085174 -0.417588 17 1 0 0.463524 -1.619048 -1.596247 18 1 0 0.220655 1.328087 -1.736291 19 1 0 2.584134 0.164347 1.289625 20 8 0 1.695948 -1.125191 -0.073893 21 8 0 1.588265 1.174706 -0.221942 22 1 0 -1.173754 1.206712 2.235752 23 1 0 -1.128245 -1.131144 2.282836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9557546 1.0974932 1.0089158 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3293787632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998941 0.042588 0.005477 -0.016536 Ang= 5.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.427646059336E-03 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0000 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 0.007596055 0.002070734 -0.010544437 2 6 0.004657112 -0.004269051 0.028954997 3 6 -0.003089219 0.001440643 -0.001894979 4 6 -0.001120530 -0.002991813 -0.003696887 5 6 -0.005452799 0.009339322 0.024422327 6 6 0.005809091 0.003398905 -0.009957253 7 1 -0.005624849 -0.005154896 0.005545313 8 1 -0.000378473 0.001853328 -0.003086327 9 1 0.000784775 -0.000528543 0.000021724 10 1 -0.000311375 0.000935050 0.000326215 11 1 0.001635537 -0.000514563 -0.000946525 12 1 -0.003556715 -0.000060941 0.006641762 13 6 0.000350918 0.000716614 0.004568477 14 6 -0.002171216 -0.003942642 -0.011958717 15 6 -0.003350126 -0.001900244 -0.027912522 16 1 -0.001321723 -0.001482830 -0.000335485 17 1 0.007419472 0.000274707 0.003370078 18 1 0.001951472 0.002588566 0.000447868 19 1 -0.000824969 0.000069060 -0.001063038 20 8 -0.004260884 -0.000165480 -0.008586643 21 8 0.001485176 -0.002347903 -0.005956768 22 1 0.000735153 -0.001141312 0.005560045 23 1 -0.000961884 0.001813290 0.006080775 ------------------------------------------------------------------- Cartesian Forces: Max 0.028954997 RMS 0.007003002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018283038 RMS 0.003344291 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.76D-03 DEPred=-5.98D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 6.20D-01 DXNew= 3.5003D+00 1.8588D+00 Trust test= 9.63D-01 RLast= 6.20D-01 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00831 0.00994 0.01531 0.02125 0.02179 Eigenvalues --- 0.02218 0.02249 0.02318 0.02401 0.02568 Eigenvalues --- 0.02708 0.02972 0.03750 0.04695 0.04914 Eigenvalues --- 0.05736 0.06455 0.07129 0.07164 0.07594 Eigenvalues --- 0.07927 0.08143 0.08332 0.09326 0.10624 Eigenvalues --- 0.11157 0.12306 0.13779 0.14395 0.15041 Eigenvalues --- 0.15197 0.15662 0.15827 0.17239 0.19203 Eigenvalues --- 0.20571 0.20709 0.21050 0.27460 0.28754 Eigenvalues --- 0.30473 0.31320 0.31920 0.32744 0.33716 Eigenvalues --- 0.33718 0.33767 0.33920 0.34551 0.34696 Eigenvalues --- 0.35019 0.36955 0.37237 0.39183 0.40052 Eigenvalues --- 0.41583 0.45434 0.45617 0.46315 0.49560 Eigenvalues --- 0.557081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.09189198D-02 EMin= 8.31067959D-03 Quartic linear search produced a step of 0.09782. Iteration 1 RMS(Cart)= 0.08257807 RMS(Int)= 0.00608125 Iteration 2 RMS(Cart)= 0.01011139 RMS(Int)= 0.00096167 Iteration 3 RMS(Cart)= 0.00005969 RMS(Int)= 0.00096126 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00096126 Iteration 1 RMS(Cart)= 0.00018076 RMS(Int)= 0.00006712 Iteration 2 RMS(Cart)= 0.00005049 RMS(Int)= 0.00007362 Iteration 3 RMS(Cart)= 0.00001444 RMS(Int)= 0.00007757 Iteration 4 RMS(Cart)= 0.00000413 RMS(Int)= 0.00007884 Iteration 5 RMS(Cart)= 0.00000118 RMS(Int)= 0.00007921 Iteration 6 RMS(Cart)= 0.00000034 RMS(Int)= 0.00007932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86923 -0.00516 0.00100 -0.00035 0.00085 2.87008 R2 2.89839 0.00420 -0.00085 0.00500 0.00542 2.90382 R3 2.09850 0.00772 -0.00431 -0.00750 -0.01166 2.08685 R4 2.06442 0.00557 0.00098 0.02225 0.02323 2.08765 R5 2.58448 -0.00051 0.00080 0.00923 0.00951 2.59399 R6 2.06681 -0.00151 -0.00050 -0.00782 -0.00831 2.05850 R7 4.15740 0.01666 0.00000 0.00000 0.00000 4.15740 R8 2.70805 -0.00016 0.00001 0.00115 0.00046 2.70852 R9 2.04788 0.00078 0.00030 0.00532 0.00562 2.05349 R10 2.58452 -0.00203 0.00105 0.00630 0.00721 2.59173 R11 2.04796 0.00059 0.00034 0.00518 0.00552 2.05348 R12 2.86786 -0.00554 0.00106 -0.00132 0.00007 2.86793 R13 2.06669 -0.00114 -0.00060 -0.00772 -0.00833 2.05836 R14 4.18064 0.01828 0.00000 0.00000 0.00000 4.18064 R15 2.11227 -0.00032 -0.00413 -0.03829 -0.04238 2.06989 R16 2.06251 0.00628 0.00089 0.02316 0.02405 2.08656 R17 3.85904 0.00850 0.02401 0.22403 0.24933 4.10836 R18 3.79374 0.00695 0.02536 0.21314 0.23680 4.03054 R19 2.07400 0.00071 -0.00035 0.00017 -0.00019 2.07382 R20 2.07162 -0.00015 -0.00075 -0.00608 -0.00683 2.06479 R21 2.74270 0.00282 -0.00046 0.00110 0.00062 2.74332 R22 2.74526 0.00176 -0.00010 0.00318 0.00287 2.74813 R23 2.59467 0.00159 -0.00036 -0.00067 -0.00142 2.59325 R24 2.02356 0.00004 0.00077 0.00435 0.00513 2.02869 R25 2.68204 0.00880 0.00044 0.02745 0.02720 2.70923 R26 2.02383 0.00099 0.00046 0.00421 0.00467 2.02851 R27 2.68399 -0.00023 0.00067 -0.00560 -0.00452 2.67947 A1 1.97506 -0.00199 0.00069 -0.00254 -0.00245 1.97261 A2 1.83727 0.00416 0.00445 0.07515 0.07813 1.91540 A3 1.91079 -0.00025 -0.00355 -0.03703 -0.04197 1.86881 A4 1.90586 -0.00102 0.00144 0.02380 0.02228 1.92814 A5 1.94981 -0.00036 -0.00184 -0.03030 -0.03281 1.91700 A6 1.87935 -0.00022 -0.00065 -0.02354 -0.02190 1.85745 A7 2.13213 0.00012 -0.00325 -0.01342 -0.01587 2.11626 A8 1.97269 0.00122 0.00097 0.01421 0.01453 1.98721 A9 2.11392 -0.00044 0.00156 0.00975 0.01089 2.12481 A10 2.05886 0.00113 -0.00001 0.00895 0.00840 2.06726 A11 2.13626 -0.00103 0.00004 -0.00548 -0.00519 2.13106 A12 2.07262 -0.00010 -0.00028 -0.00385 -0.00393 2.06869 A13 2.05991 0.00096 0.00024 0.00573 0.00582 2.06573 A14 2.07070 0.00048 -0.00055 -0.00059 -0.00111 2.06959 A15 2.13616 -0.00125 -0.00010 -0.00377 -0.00382 2.13235 A16 2.13897 -0.00214 -0.00280 -0.02185 -0.02401 2.11496 A17 2.11487 -0.00031 0.00180 0.01225 0.01366 2.12853 A18 1.97200 0.00273 0.00062 0.01435 0.01464 1.98664 A19 1.96717 0.00328 -0.00014 0.01680 0.01576 1.98293 A20 1.90064 0.00059 0.00059 0.00588 0.00547 1.90611 A21 1.94682 -0.00079 -0.00233 -0.01784 -0.02003 1.92679 A22 1.86581 -0.00192 0.00880 0.03165 0.03972 1.90553 A23 1.91022 -0.00202 -0.00447 -0.04075 -0.04512 1.86510 A24 1.86878 0.00073 -0.00159 0.00652 0.00526 1.87403 A25 2.07616 0.00209 -0.01272 -0.06541 -0.08060 1.99556 A26 2.11223 -0.00077 -0.00917 -0.12381 -0.13502 1.97721 A27 2.04762 -0.00096 0.00179 -0.00035 0.00130 2.04893 A28 1.89510 0.00125 -0.00141 -0.00303 -0.00403 1.89107 A29 1.89697 -0.00216 -0.00113 -0.01513 -0.01535 1.88162 A30 1.89136 -0.00135 0.00044 -0.00169 -0.00097 1.89039 A31 1.88527 0.00202 -0.00034 0.00799 0.00747 1.89274 A32 1.83621 0.00147 0.00057 0.01411 0.01314 1.84935 A33 2.44033 -0.00671 0.00180 -0.03573 -0.03218 2.40815 A34 1.90421 -0.00097 -0.00037 -0.00018 -0.00362 1.90059 A35 1.87806 0.00725 -0.00007 0.02061 0.02080 1.89886 A36 2.37146 -0.00244 -0.00212 -0.01355 -0.01643 2.35503 A37 1.90611 0.00181 0.00041 0.01364 0.01221 1.91831 A38 1.91371 0.00235 0.00051 0.03442 0.03494 1.94866 A39 1.71411 -0.00075 -0.00087 -0.02064 -0.02278 1.69133 A40 1.63435 0.00235 -0.00048 0.01200 0.01010 1.64445 A41 1.86100 -0.00194 -0.00058 -0.00136 -0.00231 1.85868 A42 1.66973 -0.00141 0.00155 0.00208 0.00157 1.67130 A43 1.62796 0.00006 0.00075 -0.01042 -0.00963 1.61833 A44 1.86601 0.00015 -0.00055 -0.00875 -0.00988 1.85613 D1 0.52086 -0.00261 0.00672 -0.00252 0.00424 0.52510 D2 -2.99545 -0.00019 0.00506 0.02946 0.03471 -2.96075 D3 2.60091 -0.00228 0.01151 0.07337 0.08493 2.68584 D4 -0.91540 0.00015 0.00985 0.10536 0.11540 -0.80001 D5 -1.66647 -0.00048 0.01152 0.06784 0.07834 -1.58813 D6 1.10040 0.00195 0.00986 0.09983 0.10881 1.20921 D7 -0.01057 0.00145 -0.00151 0.00949 0.00837 -0.00219 D8 2.05682 0.00146 0.00957 0.06320 0.07278 2.12960 D9 -2.16765 0.00225 0.00655 0.06426 0.07070 -2.09695 D10 -2.05065 -0.00186 -0.00828 -0.09820 -0.10527 -2.15592 D11 0.01674 -0.00185 0.00281 -0.04449 -0.04086 -0.02412 D12 2.07545 -0.00106 -0.00021 -0.04343 -0.04294 2.03251 D13 2.15560 -0.00071 -0.00728 -0.06565 -0.07210 2.08350 D14 -2.06020 -0.00069 0.00380 -0.01195 -0.00769 -2.06789 D15 -0.00148 0.00009 0.00079 -0.01088 -0.00977 -0.01126 D16 -0.74685 0.00177 -0.00365 -0.00228 -0.00903 -0.75588 D17 1.37876 0.00127 0.00028 0.05098 0.05188 1.43064 D18 -2.78421 0.00011 -0.00149 0.01406 0.01188 -2.77232 D19 -0.53942 0.00112 -0.00578 -0.00728 -0.01342 -0.55284 D20 2.79264 0.00109 -0.00409 -0.00456 -0.00868 2.78396 D21 3.00659 -0.00186 -0.00377 -0.04216 -0.04641 2.96018 D22 0.05545 -0.00189 -0.00208 -0.03944 -0.04167 0.01379 D23 0.00141 0.00026 -0.00060 0.00386 0.00343 0.00484 D24 -2.95125 -0.00066 0.00195 -0.00351 -0.00135 -2.95261 D25 2.95965 0.00018 -0.00220 0.00099 -0.00134 2.95831 D26 0.00699 -0.00075 0.00035 -0.00638 -0.00613 0.00086 D27 0.53431 -0.00220 0.00607 0.00142 0.00774 0.54205 D28 -2.98979 -0.00068 0.00498 0.01978 0.02477 -2.96502 D29 -2.80375 -0.00102 0.00338 0.00951 0.01307 -2.79068 D30 -0.04466 0.00049 0.00230 0.02787 0.03010 -0.01456 D31 -0.50422 0.00088 -0.00456 -0.00961 -0.01457 -0.51880 D32 -2.59188 -0.00052 -0.01057 -0.04743 -0.05903 -2.65091 D33 1.67302 0.00069 -0.01141 -0.05147 -0.06245 1.61056 D34 2.99163 -0.00002 -0.00386 -0.02697 -0.03096 2.96067 D35 0.90397 -0.00141 -0.00986 -0.06480 -0.07542 0.82856 D36 -1.11431 -0.00021 -0.01070 -0.06883 -0.07884 -1.19315 D37 -1.38848 0.00129 -0.00864 -0.01358 -0.02142 -1.40991 D38 0.74154 0.00443 -0.00372 0.02879 0.02625 0.76780 D39 2.78734 0.00148 -0.00523 0.00068 -0.00356 2.78378 D40 -1.87647 0.00454 -0.00265 0.09336 0.09153 -1.78494 D41 -0.00252 0.00457 -0.00299 0.08344 0.08054 0.07802 D42 1.78598 0.00391 -0.00051 0.09187 0.09087 1.87685 D43 -0.08833 0.00556 0.00027 0.09350 0.09418 0.00585 D44 2.87626 -0.00264 0.00532 -0.05189 -0.04520 2.83107 D45 -1.72584 -0.00073 0.00442 -0.04596 -0.04207 -1.76791 D46 0.63442 -0.00136 0.00372 -0.04819 -0.04340 0.59102 D47 2.31551 0.00055 0.00282 -0.04226 -0.04027 2.27523 D48 -1.37865 -0.00379 0.00363 -0.06360 -0.05817 -1.43682 D49 0.30244 -0.00188 0.00274 -0.05767 -0.05504 0.24739 D50 -2.85298 -0.00001 0.00064 -0.02865 -0.02840 -2.88138 D51 1.76910 0.00035 -0.00057 -0.01722 -0.01752 1.75158 D52 -0.61406 -0.00129 0.00189 -0.03389 -0.03211 -0.64616 D53 -2.27517 -0.00093 0.00068 -0.02246 -0.02123 -2.29639 D54 1.40321 -0.00119 0.00252 -0.02525 -0.02313 1.38008 D55 -0.25789 -0.00083 0.00130 -0.01382 -0.01225 -0.27015 D56 -0.00134 0.00088 -0.00028 0.02605 0.02508 0.02373 D57 -2.62875 -0.00466 0.00264 -0.07687 -0.07544 -2.70419 D58 2.70377 0.00170 0.00388 -0.01835 -0.01500 2.68877 D59 0.07637 -0.00384 0.00680 -0.12127 -0.11551 -0.03915 D60 1.50019 0.00347 -0.00697 0.09440 0.08541 1.58560 D61 -0.23978 0.00374 -0.00584 0.11247 0.10645 -0.13333 D62 -1.93162 0.00094 -0.00362 0.05139 0.04527 -1.88635 D63 2.61160 0.00121 -0.00249 0.06945 0.06630 2.67791 D64 -1.57412 0.00406 -0.00688 0.08336 0.07966 -1.49446 D65 0.11778 0.00261 -0.00506 0.08145 0.07747 0.19525 D66 1.93959 0.00154 -0.00397 0.02250 0.01870 1.95829 D67 -2.65169 0.00009 -0.00216 0.02058 0.01651 -2.63518 Item Value Threshold Converged? Maximum Force 0.009039 0.000450 NO RMS Force 0.002564 0.000300 NO Maximum Displacement 0.410544 0.001800 NO RMS Displacement 0.084896 0.001200 NO Predicted change in Energy=-7.319155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350594 -0.370976 -1.288718 2 6 0 0.062028 -0.239252 -1.830788 3 6 0 0.765981 0.932644 -1.706877 4 6 0 0.041076 2.169038 -1.718963 5 6 0 -1.323537 2.122852 -1.848069 6 6 0 -2.125387 0.955964 -1.301582 7 1 0 -1.897890 -1.143364 -1.857390 8 1 0 0.561540 -1.193185 -1.995391 9 1 0 1.849713 0.965728 -1.779442 10 1 0 0.598963 3.097929 -1.801069 11 1 0 -1.916404 3.019056 -2.026305 12 1 0 -3.036814 0.835416 -1.897006 13 6 0 -2.872623 -0.417022 -4.306494 14 6 0 -1.287785 1.206148 -3.861188 15 6 0 -0.647119 -0.006778 -3.900345 16 1 0 -3.052299 -0.514182 -5.384734 17 1 0 -1.070222 2.230916 -4.095705 18 1 0 0.336338 -0.336147 -4.177112 19 1 0 -3.628777 -0.825810 -3.631966 20 8 0 -2.698620 0.990629 -3.997165 21 8 0 -1.598773 -1.052273 -4.008840 22 1 0 -1.266932 -0.746195 -0.253025 23 1 0 -2.434325 1.231137 -0.277860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518779 0.000000 3 C 2.520749 1.372678 0.000000 4 C 2.928059 2.410976 1.433285 0.000000 5 C 2.555931 2.738543 2.408862 1.371485 0.000000 6 C 1.536633 2.548212 2.919729 2.517801 1.517643 7 H 1.104312 2.158565 3.380632 3.840672 3.316344 8 H 2.198106 1.089310 2.155037 3.413480 3.817240 9 H 3.502792 2.156486 1.086662 2.173196 3.378337 10 H 4.012055 3.380231 2.173759 1.086654 2.156152 11 H 3.515180 3.816934 3.413259 2.156088 1.089239 12 H 2.160726 3.280567 3.808787 3.359116 2.143643 13 C 3.380187 3.843552 4.671086 4.676822 3.859336 14 C 3.018091 2.834379 2.988950 2.698548 2.212300 15 C 2.729123 2.200000 2.773205 3.156932 3.033925 16 H 4.437753 4.733407 5.495380 5.496046 4.738203 17 H 3.837659 3.537452 3.280800 2.624446 2.264446 18 H 3.345112 2.364291 2.810069 3.522163 3.771777 19 H 3.299667 4.148534 5.109993 5.108475 4.146206 20 O 3.317655 3.718464 4.153582 3.752971 2.791307 21 O 2.815106 2.857126 3.851102 4.278958 3.850467 22 H 1.104739 2.124255 3.010801 3.515458 3.283108 23 H 2.182447 3.287157 3.517548 3.013975 2.120038 6 7 8 9 10 6 C 0.000000 7 H 2.183542 0.000000 8 H 3.509956 2.463803 0.000000 9 H 4.003732 4.301032 2.523278 0.000000 10 H 3.501369 4.921993 4.295675 2.472069 0.000000 11 H 2.196644 4.165887 4.887140 4.296596 2.526663 12 H 1.095336 2.283482 4.131956 4.889678 4.283346 13 C 3.387174 2.734188 4.211544 5.531586 5.539309 14 C 2.704765 3.147641 3.557809 3.772979 3.373832 15 C 3.140974 2.651400 2.548974 3.417333 3.949542 16 H 4.437637 3.764397 5.000852 6.262427 6.262724 17 H 3.247461 4.132899 4.335716 3.935962 2.967026 18 H 3.999789 3.320314 2.354812 3.119937 4.184188 19 H 3.296299 2.499186 4.513546 6.054363 6.051586 20 O 2.756078 3.126297 4.405087 5.060262 4.487494 21 O 3.411683 2.174053 2.956481 4.575434 5.189264 22 H 2.175721 1.769135 2.564946 3.869639 4.544810 23 H 1.104160 2.901885 4.219296 4.547326 3.873747 11 12 13 14 15 11 H 0.000000 12 H 2.457706 0.000000 13 C 4.233231 2.720513 0.000000 14 C 2.654919 2.656042 2.311858 0.000000 15 C 3.778727 3.230063 2.299158 1.372289 0.000000 16 H 5.005304 3.739773 1.097418 2.897280 2.871543 17 H 2.370571 3.263309 3.210086 1.073536 2.285707 18 H 4.578013 4.236697 3.212586 2.261914 1.073439 19 H 4.504815 2.473899 1.092641 3.108318 3.103728 20 O 2.934394 2.132870 1.451704 1.433664 2.283168 21 O 4.539499 3.176661 1.454248 2.284508 1.417912 22 H 4.212297 2.887326 4.372322 4.102550 3.772777 23 H 2.553811 1.772350 4.374749 3.762369 4.224800 16 17 18 19 20 16 H 0.000000 17 H 3.622952 0.000000 18 H 3.601792 2.928284 0.000000 19 H 1.871266 4.013082 4.032257 0.000000 20 O 2.077232 2.049317 3.317180 2.073165 0.000000 21 O 2.072526 3.326595 2.070218 2.077075 2.320183 22 H 5.438363 4.864984 4.258764 4.123335 4.368624 23 H 5.432145 4.175677 5.033599 4.111907 3.736433 21 22 23 21 O 0.000000 22 H 3.782848 0.000000 23 H 4.453349 2.296359 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595182 0.669674 1.453848 2 6 0 -1.095259 1.368103 0.201325 3 6 0 -2.057883 0.799389 -0.595019 4 6 0 -2.109009 -0.629878 -0.689286 5 6 0 -1.196655 -1.362923 0.025715 6 6 0 -0.652010 -0.862453 1.350906 7 1 0 0.432360 1.003626 1.682184 8 1 0 -0.897759 2.439242 0.185483 9 1 0 -2.657330 1.386780 -1.285287 10 1 0 -2.744574 -1.078382 -1.448047 11 1 0 -1.074315 -2.434916 -0.123633 12 1 0 0.352356 -1.271542 1.504707 13 6 0 2.450498 -0.115239 0.215539 14 6 0 0.565013 -0.561164 -1.045724 15 6 0 0.692679 0.801722 -0.948670 16 1 0 3.356176 -0.122962 -0.404148 17 1 0 0.199673 -1.279432 -1.755018 18 1 0 0.439037 1.633667 -1.577800 19 1 0 2.579669 -0.215298 1.295894 20 8 0 1.576010 -1.180749 -0.239874 21 8 0 1.740459 1.125797 -0.049999 22 1 0 -1.228537 1.012863 2.291421 23 1 0 -1.301663 -1.277425 2.141424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9444587 1.0918313 1.0026955 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5241656215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998009 -0.057679 0.004454 0.025142 Ang= -7.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.362928282624E-02 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 0.9999 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 0.010042368 0.003354544 0.000402122 2 6 0.002936900 -0.001357105 0.022567800 3 6 -0.003227269 -0.003415052 -0.003613274 4 6 -0.003745582 -0.001968729 -0.001829310 5 6 0.003007628 0.001014649 0.024729770 6 6 0.008769722 0.005644256 -0.000164713 7 1 -0.001548082 -0.002373812 0.000054475 8 1 0.000982522 0.000389690 0.000118825 9 1 -0.000929454 -0.000674459 0.000125185 10 1 -0.000851207 -0.000376697 0.000074645 11 1 0.000985117 -0.000094943 -0.001653908 12 1 -0.008513188 0.000351885 -0.001221556 13 6 0.001965042 0.001234550 0.002967386 14 6 -0.015296445 -0.003383683 -0.026642317 15 6 -0.002509866 0.005456987 -0.013106250 16 1 -0.002602842 -0.000784121 -0.000794837 17 1 0.004079735 -0.002333707 -0.000610999 18 1 -0.000528154 0.000536382 0.002623388 19 1 -0.001046048 -0.001048907 0.000203862 20 8 0.007015871 0.000842953 -0.004542888 21 8 0.002555346 0.000594475 -0.004377818 22 1 -0.000268337 -0.001121693 0.002282166 23 1 -0.001273777 -0.000487462 0.002408244 ------------------------------------------------------------------- Cartesian Forces: Max 0.026642317 RMS 0.006411384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020224193 RMS 0.003431514 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.20D-03 DEPred=-7.32D-03 R= 4.37D-01 Trust test= 4.37D-01 RLast= 6.12D-01 DXMaxT set to 2.08D+00 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00934 0.01411 0.01665 0.02064 0.02179 Eigenvalues --- 0.02216 0.02257 0.02309 0.02435 0.02767 Eigenvalues --- 0.02978 0.03041 0.03422 0.04992 0.05634 Eigenvalues --- 0.05783 0.06606 0.07038 0.07085 0.07531 Eigenvalues --- 0.07834 0.08444 0.08494 0.09297 0.10582 Eigenvalues --- 0.11472 0.12415 0.13872 0.14393 0.15090 Eigenvalues --- 0.15273 0.15678 0.15815 0.17264 0.19753 Eigenvalues --- 0.20585 0.20947 0.21322 0.27712 0.28796 Eigenvalues --- 0.31345 0.31920 0.32009 0.32928 0.33716 Eigenvalues --- 0.33720 0.33764 0.33941 0.34678 0.34752 Eigenvalues --- 0.36351 0.36971 0.37237 0.38602 0.40152 Eigenvalues --- 0.40380 0.45142 0.45439 0.46350 0.49438 Eigenvalues --- 0.558021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.33434431D-03 EMin= 9.33568717D-03 Quartic linear search produced a step of -0.28736. Iteration 1 RMS(Cart)= 0.04115743 RMS(Int)= 0.00094344 Iteration 2 RMS(Cart)= 0.00133194 RMS(Int)= 0.00028621 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00028621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028621 Iteration 1 RMS(Cart)= 0.00009411 RMS(Int)= 0.00003417 Iteration 2 RMS(Cart)= 0.00002598 RMS(Int)= 0.00003748 Iteration 3 RMS(Cart)= 0.00000744 RMS(Int)= 0.00003949 Iteration 4 RMS(Cart)= 0.00000214 RMS(Int)= 0.00004014 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00004033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87008 -0.00715 -0.00024 -0.01400 -0.01423 2.85585 R2 2.90382 0.00131 -0.00156 0.00942 0.00760 2.91141 R3 2.08685 0.00083 0.00335 0.00100 0.00413 2.09098 R4 2.08765 0.00250 -0.00668 0.01384 0.00716 2.09482 R5 2.59399 -0.00699 -0.00273 -0.00978 -0.01235 2.58164 R6 2.05850 0.00009 0.00239 -0.00349 -0.00110 2.05739 R7 4.15740 0.02022 0.00000 0.00000 0.00000 4.15740 R8 2.70852 -0.00158 -0.00013 -0.00290 -0.00287 2.70565 R9 2.05349 -0.00096 -0.00161 -0.00033 -0.00194 2.05155 R10 2.59173 -0.00527 -0.00207 -0.00976 -0.01184 2.57989 R11 2.05348 -0.00076 -0.00159 -0.00033 -0.00192 2.05156 R12 2.86793 -0.00700 -0.00002 -0.01375 -0.01389 2.85404 R13 2.05836 -0.00034 0.00239 -0.00361 -0.00122 2.05715 R14 4.18064 0.01696 0.00000 0.00000 0.00000 4.18064 R15 2.06989 0.01147 0.01218 0.00611 0.01830 2.08818 R16 2.08656 0.00247 -0.00691 0.01509 0.00818 2.09474 R17 4.10836 0.00342 -0.07165 0.11483 0.04252 4.15089 R18 4.03054 0.00654 -0.06805 0.12114 0.05351 4.08406 R19 2.07382 0.00128 0.00005 0.00516 0.00521 2.07903 R20 2.06479 0.00124 0.00196 0.00190 0.00386 2.06865 R21 2.74332 0.00021 -0.00018 0.00271 0.00261 2.74594 R22 2.74813 0.00234 -0.00082 0.00561 0.00474 2.75287 R23 2.59325 0.00101 0.00041 -0.00071 -0.00023 2.59302 R24 2.02869 -0.00127 -0.00147 -0.00406 -0.00553 2.02316 R25 2.70923 -0.00837 -0.00782 -0.00906 -0.01655 2.69268 R26 2.02851 -0.00132 -0.00134 -0.00140 -0.00274 2.02577 R27 2.67947 0.00293 0.00130 -0.00431 -0.00323 2.67623 A1 1.97261 0.00241 0.00070 0.00377 0.00446 1.97707 A2 1.91540 -0.00325 -0.02245 0.00292 -0.01921 1.89619 A3 1.86881 -0.00026 0.01206 -0.00821 0.00445 1.87326 A4 1.92814 0.00040 -0.00640 0.01168 0.00618 1.93431 A5 1.91700 -0.00002 0.00943 -0.01077 -0.00118 1.91582 A6 1.85745 0.00060 0.00629 -0.00036 0.00529 1.86274 A7 2.11626 -0.00037 0.00456 0.00253 0.00660 2.12285 A8 1.98721 0.00136 -0.00417 0.00895 0.00484 1.99205 A9 2.12481 -0.00085 -0.00313 0.00178 -0.00140 2.12341 A10 2.06726 -0.00014 -0.00241 0.00526 0.00292 2.07018 A11 2.13106 -0.00063 0.00149 -0.00499 -0.00355 2.12752 A12 2.06869 0.00086 0.00113 0.00150 0.00258 2.07127 A13 2.06573 0.00034 -0.00167 0.00648 0.00469 2.07042 A14 2.06959 0.00024 0.00032 0.00148 0.00185 2.07145 A15 2.13235 -0.00066 0.00110 -0.00603 -0.00491 2.12744 A16 2.11496 0.00204 0.00690 0.00321 0.00971 2.12467 A17 2.12853 -0.00139 -0.00393 -0.00024 -0.00427 2.12426 A18 1.98664 -0.00003 -0.00421 0.00918 0.00492 1.99156 A19 1.98293 -0.00343 -0.00453 0.00235 -0.00204 1.98089 A20 1.90611 -0.00035 -0.00157 0.02438 0.02296 1.92908 A21 1.92679 0.00001 0.00576 -0.01603 -0.01021 1.91657 A22 1.90553 0.00264 -0.01142 0.00154 -0.00972 1.89580 A23 1.86510 0.00153 0.01297 -0.00991 0.00294 1.86803 A24 1.87403 -0.00018 -0.00151 -0.00336 -0.00480 1.86923 A25 1.99556 0.00071 0.02316 -0.05309 -0.02994 1.96562 A26 1.97721 0.00375 0.03880 -0.03829 0.00019 1.97739 A27 2.04893 -0.00115 -0.00037 -0.01391 -0.01429 2.03464 A28 1.89107 -0.00173 0.00116 0.00457 0.00570 1.89677 A29 1.88162 0.00177 0.00441 0.00370 0.00810 1.88972 A30 1.89039 0.00223 0.00028 0.00010 0.00047 1.89086 A31 1.89274 -0.00112 -0.00215 0.00178 -0.00030 1.89244 A32 1.84935 0.00009 -0.00378 0.00565 0.00170 1.85105 A33 2.40815 -0.00441 0.00925 -0.02926 -0.02072 2.38743 A34 1.90059 0.00271 0.00104 0.00586 0.00746 1.90805 A35 1.89886 0.00265 -0.00598 0.03028 0.02443 1.92329 A36 2.35503 -0.00035 0.00472 -0.00855 -0.00325 2.35178 A37 1.91831 -0.00148 -0.00351 0.00273 -0.00093 1.91738 A38 1.94866 0.00134 -0.01004 0.01010 0.00025 1.94890 A39 1.69133 -0.00154 0.00655 -0.02504 -0.01833 1.67300 A40 1.64445 0.00023 -0.00290 0.00256 -0.00024 1.64421 A41 1.85868 0.00076 0.00066 -0.00014 0.00054 1.85922 A42 1.67130 0.00005 -0.00045 -0.02221 -0.02226 1.64904 A43 1.61833 0.00305 0.00277 0.01276 0.01547 1.63380 A44 1.85613 -0.00185 0.00284 0.00067 0.00334 1.85947 D1 0.52510 0.00018 -0.00122 -0.02110 -0.02223 0.50287 D2 -2.96075 0.00046 -0.00997 0.01935 0.00945 -2.95129 D3 2.68584 -0.00001 -0.02440 -0.00101 -0.02544 2.66040 D4 -0.80001 0.00027 -0.03316 0.03945 0.00625 -0.79376 D5 -1.58813 -0.00109 -0.02251 -0.00438 -0.02658 -1.61471 D6 1.20921 -0.00082 -0.03127 0.03608 0.00511 1.21432 D7 -0.00219 -0.00164 -0.00241 -0.00508 -0.00772 -0.00991 D8 2.12960 -0.00085 -0.02091 0.01644 -0.00470 2.12490 D9 -2.09695 -0.00128 -0.02032 0.01761 -0.00283 -2.09978 D10 -2.15592 0.00055 0.03025 -0.02047 0.00952 -2.14640 D11 -0.02412 0.00135 0.01174 0.00105 0.01254 -0.01159 D12 2.03251 0.00092 0.01234 0.00222 0.01441 2.04692 D13 2.08350 -0.00041 0.02072 -0.02048 0.00005 2.08355 D14 -2.06789 0.00038 0.00221 0.00104 0.00306 -2.06483 D15 -0.01126 -0.00004 0.00281 0.00221 0.00494 -0.00632 D16 -0.75588 -0.00324 0.00259 -0.01460 -0.01076 -0.76664 D17 1.43064 -0.00219 -0.01491 0.00052 -0.01440 1.41624 D18 -2.77232 -0.00164 -0.00342 -0.00623 -0.00923 -2.78155 D19 -0.55284 0.00132 0.00386 0.02562 0.02955 -0.52329 D20 2.78396 0.00068 0.00249 0.01482 0.01726 2.80121 D21 2.96018 0.00058 0.01334 -0.01945 -0.00589 2.95429 D22 0.01379 -0.00006 0.01197 -0.03025 -0.01819 -0.00440 D23 0.00484 -0.00032 -0.00099 -0.00231 -0.00344 0.00139 D24 -2.95261 0.00022 0.00039 -0.01304 -0.01281 -2.96542 D25 2.95831 0.00014 0.00039 0.00733 0.00775 2.96606 D26 0.00086 0.00067 0.00176 -0.00339 -0.00162 -0.00076 D27 0.54205 -0.00010 -0.00222 -0.02453 -0.02683 0.51521 D28 -2.96502 0.00197 -0.00712 0.01773 0.01057 -2.95445 D29 -2.79068 -0.00055 -0.00375 -0.01250 -0.01635 -2.80703 D30 -0.01456 0.00152 -0.00865 0.02976 0.02105 0.00649 D31 -0.51880 0.00184 0.00419 0.02837 0.03268 -0.48612 D32 -2.65091 0.00270 0.01696 -0.00580 0.01165 -2.63926 D33 1.61056 0.00077 0.01795 0.00265 0.02060 1.63117 D34 2.96067 0.00024 0.00890 -0.00896 -0.00019 2.96049 D35 0.82856 0.00110 0.02167 -0.04312 -0.02121 0.80735 D36 -1.19315 -0.00083 0.02266 -0.03467 -0.01226 -1.20541 D37 -1.40991 0.00042 0.00616 -0.00209 0.00411 -1.40580 D38 0.76780 -0.00235 -0.00754 0.01809 0.01032 0.77812 D39 2.78378 0.00071 0.00102 0.00543 0.00632 2.79010 D40 -1.78494 -0.00469 -0.02630 -0.00543 -0.03130 -1.81624 D41 0.07802 -0.00619 -0.02314 -0.00501 -0.02812 0.04990 D42 1.87685 -0.00551 -0.02611 -0.03249 -0.05856 1.81829 D43 0.00585 -0.00613 -0.02706 -0.02986 -0.05702 -0.05117 D44 2.83107 -0.00027 0.01299 -0.04536 -0.03244 2.79862 D45 -1.76791 -0.00038 0.01209 -0.05049 -0.03832 -1.80622 D46 0.59102 0.00083 0.01247 -0.03108 -0.01871 0.57231 D47 2.27523 0.00072 0.01157 -0.03621 -0.02458 2.25065 D48 -1.43682 0.00101 0.01672 -0.03607 -0.01945 -1.45627 D49 0.24739 0.00089 0.01582 -0.04120 -0.02533 0.22207 D50 -2.88138 0.00340 0.00816 0.06518 0.07334 -2.80804 D51 1.75158 0.00042 0.00503 0.05842 0.06349 1.81506 D52 -0.64616 0.00242 0.00923 0.05150 0.06074 -0.58542 D53 -2.29639 -0.00056 0.00610 0.04474 0.05089 -2.24550 D54 1.38008 0.00451 0.00665 0.05537 0.06201 1.44210 D55 -0.27015 0.00153 0.00352 0.04860 0.05216 -0.21799 D56 0.02373 -0.00217 -0.00721 -0.00237 -0.00917 0.01456 D57 -2.70419 -0.00081 0.02168 -0.01936 0.00316 -2.70103 D58 2.68877 0.00205 0.00431 0.02962 0.03411 2.72288 D59 -0.03915 0.00341 0.03319 0.01262 0.04643 0.00728 D60 1.58560 -0.00409 -0.02454 -0.00717 -0.03164 1.55396 D61 -0.13333 -0.00263 -0.03059 0.01834 -0.01239 -0.14572 D62 -1.88635 -0.00327 -0.01301 -0.00059 -0.01258 -1.89893 D63 2.67791 -0.00182 -0.01905 0.02492 0.00667 2.68458 D64 -1.49446 -0.00395 -0.02289 -0.01947 -0.04313 -1.53759 D65 0.19525 -0.00313 -0.02226 -0.03880 -0.06143 0.13381 D66 1.95829 -0.00267 -0.00537 -0.02789 -0.03300 1.92529 D67 -2.63518 -0.00185 -0.00474 -0.04722 -0.05131 -2.68649 Item Value Threshold Converged? Maximum Force 0.010925 0.000450 NO RMS Force 0.002552 0.000300 NO Maximum Displacement 0.201865 0.001800 NO RMS Displacement 0.041398 0.001200 NO Predicted change in Energy=-2.426802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360108 -0.382227 -1.272001 2 6 0 0.046882 -0.270804 -1.812222 3 6 0 0.755795 0.894106 -1.729886 4 6 0 0.040970 2.134524 -1.748487 5 6 0 -1.320404 2.103506 -1.846082 6 6 0 -2.130035 0.951979 -1.298848 7 1 0 -1.899140 -1.159152 -1.846604 8 1 0 0.538286 -1.228535 -1.975307 9 1 0 1.837545 0.914867 -1.819254 10 1 0 0.602457 3.058053 -1.850666 11 1 0 -1.901080 3.004337 -2.036758 12 1 0 -3.053817 0.854300 -1.897305 13 6 0 -2.846292 -0.419541 -4.296731 14 6 0 -1.317692 1.259281 -3.890965 15 6 0 -0.635656 0.068717 -3.875925 16 1 0 -3.057657 -0.556040 -5.367749 17 1 0 -1.103812 2.277972 -4.141418 18 1 0 0.367482 -0.229324 -4.108409 19 1 0 -3.577168 -0.836159 -3.596315 20 8 0 -2.712609 1.001883 -4.026280 21 8 0 -1.545292 -1.008510 -4.009229 22 1 0 -1.285221 -0.750969 -0.229285 23 1 0 -2.435891 1.230010 -0.270305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511250 0.000000 3 C 2.513111 1.366144 0.000000 4 C 2.919605 2.406179 1.431768 0.000000 5 C 2.551472 2.740066 2.405567 1.365220 0.000000 6 C 1.540654 2.549062 2.918417 2.512738 1.510291 7 H 1.106497 2.139473 3.358298 3.823866 3.313589 8 H 2.194260 1.088726 2.147823 3.407189 3.817580 9 H 3.493841 2.147636 1.085634 2.172615 3.374348 10 H 4.002754 3.375119 2.172733 1.085640 2.146759 11 H 3.513732 3.817265 3.406792 2.147378 1.088595 12 H 2.188299 3.299610 3.813496 3.352435 2.137254 13 C 3.370330 3.816460 4.614043 4.620939 3.834029 14 C 3.091168 2.919656 3.017111 2.683696 2.212300 15 C 2.740183 2.200001 2.687542 3.041607 2.954574 16 H 4.437007 4.728773 5.466204 5.471717 4.742718 17 H 3.921211 3.639437 3.344952 2.656543 2.312124 18 H 3.324629 2.318832 2.658995 3.356132 3.661855 19 H 3.244048 4.078769 5.025131 5.032926 4.098528 20 O 3.366165 3.759863 4.161113 3.748788 2.811596 21 O 2.814061 2.811773 3.756375 4.183999 3.796633 22 H 1.108529 2.123852 3.020566 3.520345 3.280746 23 H 2.181745 3.285439 3.525630 3.022914 2.119051 6 7 8 9 10 6 C 0.000000 7 H 2.193222 0.000000 8 H 3.511720 2.441807 0.000000 9 H 4.001736 4.273771 2.511294 0.000000 10 H 3.493789 4.903348 4.288879 2.473798 0.000000 11 H 2.192966 4.167829 4.885845 4.288416 2.511018 12 H 1.105017 2.321603 4.153009 4.892359 4.269313 13 C 3.373632 2.728964 4.183162 5.464144 5.474556 14 C 2.733753 3.219676 3.647414 3.790267 3.329470 15 C 3.107193 2.687415 2.583283 3.326047 3.817162 16 H 4.437405 3.755579 4.989160 6.222410 6.231210 17 H 3.300241 4.208627 4.436678 3.987741 2.960983 18 H 3.940394 3.334354 2.361720 2.951354 3.994930 19 H 3.251151 2.445730 4.440562 5.961808 5.973394 20 O 2.789402 3.175342 4.444049 5.057908 4.466631 21 O 3.395822 2.196554 2.920025 4.465306 5.080271 22 H 2.181218 1.777422 2.569404 3.880036 4.549819 23 H 1.108490 2.912201 4.218673 4.556404 3.882118 11 12 13 14 15 11 H 0.000000 12 H 2.443543 0.000000 13 C 4.209970 2.724515 0.000000 14 C 2.612211 2.674475 2.306450 0.000000 15 C 3.688048 3.221736 2.302691 1.372167 0.000000 16 H 5.010934 3.746073 1.100176 2.916121 2.912379 17 H 2.364918 3.296271 3.215111 1.070608 2.273865 18 H 4.460345 4.215271 3.224902 2.258990 1.071990 19 H 4.471118 2.453199 1.094683 3.095629 3.090223 20 O 2.937107 2.161189 1.453087 1.424906 2.281916 21 O 4.485551 3.194672 1.456758 2.282250 1.416202 22 H 4.212904 2.913265 4.369314 4.177327 3.793653 23 H 2.560198 1.780483 4.370532 3.789513 4.194037 16 17 18 19 20 16 H 0.000000 17 H 3.654179 0.000000 18 H 3.663912 2.907288 0.000000 19 H 1.867174 4.014030 4.023773 0.000000 20 O 2.084640 2.056669 3.318068 2.076230 0.000000 21 O 2.082679 3.318636 2.067770 2.080558 2.324780 22 H 5.439057 4.950977 4.248664 4.073963 4.418948 23 H 5.436958 4.225893 4.971881 4.078469 3.773057 21 22 23 21 O 0.000000 22 H 3.797623 0.000000 23 H 4.447886 2.291288 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633450 0.736499 1.435378 2 6 0 -1.123697 1.370290 0.154034 3 6 0 -2.031572 0.745016 -0.652902 4 6 0 -2.049045 -0.686286 -0.684969 5 6 0 -1.158970 -1.368875 0.093275 6 6 0 -0.646723 -0.803614 1.396756 7 1 0 0.383316 1.115891 1.651211 8 1 0 -0.947261 2.442830 0.091975 9 1 0 -2.617946 1.289706 -1.386442 10 1 0 -2.648644 -1.183293 -1.441328 11 1 0 -1.008300 -2.441440 -0.016003 12 1 0 0.366286 -1.204599 1.581383 13 6 0 2.427912 -0.023478 0.248103 14 6 0 0.612854 -0.659031 -1.025220 15 6 0 0.634050 0.712615 -0.993917 16 1 0 3.370094 -0.023437 -0.319946 17 1 0 0.290950 -1.419098 -1.707038 18 1 0 0.313871 1.487745 -1.661616 19 1 0 2.513879 -0.043831 1.339216 20 8 0 1.632982 -1.166003 -0.169254 21 8 0 1.665461 1.158248 -0.131809 22 1 0 -1.288765 1.096681 2.253710 23 1 0 -1.303180 -1.193936 2.200163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9224825 1.1040775 1.0177851 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9830121205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999539 0.027703 0.004304 -0.011666 Ang= 3.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644299899051E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004171834 0.002486199 0.000284655 2 6 0.003074351 -0.003110212 0.020878570 3 6 0.001725015 0.000553316 0.000487004 4 6 0.001873418 0.001139401 0.000641582 5 6 -0.001259286 0.004245598 0.020064770 6 6 0.004467838 0.001961315 0.001139099 7 1 -0.002707491 -0.001365967 0.001224358 8 1 0.000864285 -0.000499884 -0.000059951 9 1 0.000119317 -0.000036118 -0.000087692 10 1 0.000101832 0.000139767 -0.000084215 11 1 0.000045314 0.000935746 -0.000426967 12 1 -0.003731519 -0.001350250 0.001206815 13 6 0.001443650 0.000377993 0.002534075 14 6 -0.008579868 -0.005598208 -0.020392606 15 6 -0.004410171 0.001725497 -0.019406014 16 1 -0.000774491 -0.000287264 0.000782751 17 1 0.002463596 -0.000518371 0.000178350 18 1 -0.000102998 0.000218385 0.000192485 19 1 -0.000305250 -0.000408479 0.000086656 20 8 0.003572163 -0.000146403 -0.005374006 21 8 -0.000230908 0.000713309 -0.004737287 22 1 -0.000704865 -0.000394917 0.000384552 23 1 -0.001115767 -0.000780451 0.000483018 ------------------------------------------------------------------- Cartesian Forces: Max 0.020878570 RMS 0.005341713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021852733 RMS 0.002776758 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -2.81D-03 DEPred=-2.43D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 3.5003D+00 7.8932D-01 Trust test= 1.16D+00 RLast= 2.63D-01 DXMaxT set to 2.08D+00 ITU= 1 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00826 0.01424 0.01683 0.02036 0.02176 Eigenvalues --- 0.02214 0.02239 0.02287 0.02420 0.02816 Eigenvalues --- 0.02962 0.03144 0.03375 0.04973 0.05370 Eigenvalues --- 0.05991 0.06615 0.06914 0.07057 0.07588 Eigenvalues --- 0.07865 0.08483 0.08523 0.09555 0.10628 Eigenvalues --- 0.11425 0.12057 0.13560 0.14374 0.15236 Eigenvalues --- 0.15382 0.15721 0.15859 0.17317 0.19681 Eigenvalues --- 0.20689 0.20872 0.21247 0.27740 0.28768 Eigenvalues --- 0.30942 0.31498 0.31936 0.32942 0.33716 Eigenvalues --- 0.33719 0.33765 0.33905 0.34678 0.34757 Eigenvalues --- 0.35927 0.36970 0.37243 0.37460 0.40161 Eigenvalues --- 0.41154 0.45333 0.45547 0.46427 0.49688 Eigenvalues --- 0.567591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15818003D-03 EMin= 8.26420353D-03 Quartic linear search produced a step of 0.23541. Iteration 1 RMS(Cart)= 0.02097529 RMS(Int)= 0.00047295 Iteration 2 RMS(Cart)= 0.00057048 RMS(Int)= 0.00016990 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00016990 Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85585 -0.00123 -0.00335 -0.00126 -0.00462 2.85122 R2 2.91141 -0.00104 0.00179 0.00115 0.00291 2.91433 R3 2.09098 0.00293 0.00097 0.00498 0.00590 2.09688 R4 2.09482 0.00045 0.00169 0.00450 0.00619 2.10100 R5 2.58164 0.00126 -0.00291 0.00302 0.00010 2.58174 R6 2.05739 0.00084 -0.00026 0.00164 0.00138 2.05877 R7 4.15740 0.02185 0.00000 0.00000 0.00000 4.15740 R8 2.70565 -0.00024 -0.00067 0.00003 -0.00063 2.70502 R9 2.05155 0.00013 -0.00046 0.00051 0.00005 2.05160 R10 2.57989 0.00198 -0.00279 0.00434 0.00158 2.58148 R11 2.05156 0.00018 -0.00045 0.00063 0.00018 2.05174 R12 2.85404 -0.00081 -0.00327 0.00000 -0.00326 2.85077 R13 2.05715 0.00082 -0.00029 0.00170 0.00141 2.05856 R14 4.18064 0.02068 0.00000 0.00000 0.00000 4.18064 R15 2.08818 0.00465 0.00431 0.00751 0.01180 2.09998 R16 2.09474 0.00056 0.00193 0.00511 0.00704 2.10178 R17 4.15089 0.00285 0.01001 0.07399 0.08396 4.23484 R18 4.08406 0.00359 0.01260 0.07831 0.09084 4.17490 R19 2.07903 -0.00058 0.00123 -0.00235 -0.00112 2.07791 R20 2.06865 0.00041 0.00091 0.00044 0.00135 2.07000 R21 2.74594 -0.00047 0.00062 -0.00376 -0.00314 2.74280 R22 2.75287 -0.00091 0.00112 -0.00610 -0.00508 2.74779 R23 2.59302 0.00256 -0.00005 0.00501 0.00503 2.59805 R24 2.02316 -0.00004 -0.00130 -0.00010 -0.00140 2.02175 R25 2.69268 -0.00350 -0.00390 -0.01143 -0.01522 2.67747 R26 2.02577 -0.00020 -0.00064 -0.00011 -0.00076 2.02501 R27 2.67623 -0.00010 -0.00076 -0.00342 -0.00421 2.67202 A1 1.97707 0.00042 0.00105 -0.00229 -0.00126 1.97581 A2 1.89619 0.00105 -0.00452 0.01769 0.01325 1.90944 A3 1.87326 -0.00034 0.00105 -0.00028 0.00076 1.87402 A4 1.93431 -0.00108 0.00145 0.00035 0.00157 1.93588 A5 1.91582 0.00032 -0.00028 -0.00589 -0.00615 1.90967 A6 1.86274 -0.00039 0.00125 -0.01000 -0.00871 1.85403 A7 2.12285 0.00084 0.00155 -0.00153 -0.00009 2.12276 A8 1.99205 0.00010 0.00114 0.00176 0.00287 1.99492 A9 2.12341 -0.00100 -0.00033 -0.00455 -0.00489 2.11852 A10 2.07018 -0.00094 0.00069 -0.00539 -0.00479 2.06538 A11 2.12752 0.00041 -0.00084 0.00174 0.00092 2.12844 A12 2.07127 0.00049 0.00061 0.00174 0.00236 2.07363 A13 2.07042 -0.00088 0.00110 -0.00492 -0.00385 2.06657 A14 2.07145 0.00037 0.00044 0.00130 0.00173 2.07318 A15 2.12744 0.00045 -0.00116 0.00178 0.00062 2.12806 A16 2.12467 0.00111 0.00229 -0.00026 0.00193 2.12660 A17 2.12426 -0.00112 -0.00101 -0.00515 -0.00619 2.11807 A18 1.99156 0.00001 0.00116 0.00223 0.00337 1.99492 A19 1.98089 -0.00079 -0.00048 -0.00553 -0.00611 1.97479 A20 1.92908 -0.00107 0.00541 0.00171 0.00700 1.93608 A21 1.91657 0.00039 -0.00240 -0.00628 -0.00867 1.90790 A22 1.89580 0.00192 -0.00229 0.01841 0.01614 1.91195 A23 1.86803 0.00026 0.00069 0.00275 0.00345 1.87149 A24 1.86923 -0.00065 -0.00113 -0.01136 -0.01245 1.85678 A25 1.96562 0.00329 -0.00705 -0.02364 -0.03091 1.93471 A26 1.97739 0.00353 0.00004 -0.01992 -0.02014 1.95725 A27 2.03464 -0.00037 -0.00336 -0.00519 -0.00865 2.02599 A28 1.89677 -0.00054 0.00134 -0.00003 0.00152 1.89828 A29 1.88972 -0.00003 0.00191 0.00083 0.00296 1.89268 A30 1.89086 0.00051 0.00011 0.00164 0.00199 1.89285 A31 1.89244 -0.00009 -0.00007 -0.00132 -0.00117 1.89127 A32 1.85105 0.00062 0.00040 0.00504 0.00450 1.85554 A33 2.38743 -0.00233 -0.00488 -0.01677 -0.02164 2.36579 A34 1.90805 0.00025 0.00176 0.00167 0.00307 1.91112 A35 1.92329 0.00214 0.00575 0.01480 0.02080 1.94409 A36 2.35178 0.00007 -0.00077 -0.00308 -0.00360 2.34818 A37 1.91738 -0.00082 -0.00022 -0.00149 -0.00221 1.91517 A38 1.94890 0.00071 0.00006 0.00397 0.00421 1.95311 A39 1.67300 -0.00113 -0.00432 -0.02710 -0.03138 1.64162 A40 1.64421 0.00001 -0.00006 -0.01663 -0.01670 1.62750 A41 1.85922 0.00042 0.00013 0.00605 0.00546 1.86468 A42 1.64904 -0.00073 -0.00524 -0.02534 -0.03055 1.61850 A43 1.63380 0.00037 0.00364 -0.01153 -0.00779 1.62601 A44 1.85947 -0.00026 0.00079 0.00469 0.00460 1.86407 D1 0.50287 0.00065 -0.00523 0.02391 0.01869 0.52156 D2 -2.95129 0.00024 0.00223 0.00849 0.01076 -2.94053 D3 2.66040 0.00032 -0.00599 0.03589 0.02978 2.69018 D4 -0.79376 -0.00009 0.00147 0.02047 0.02185 -0.77191 D5 -1.61471 0.00022 -0.00626 0.03294 0.02666 -1.58804 D6 1.21432 -0.00020 0.00120 0.01752 0.01873 1.23305 D7 -0.00991 -0.00013 -0.00182 -0.00201 -0.00380 -0.01371 D8 2.12490 0.00100 -0.00111 0.01935 0.01822 2.14312 D9 -2.09978 -0.00021 -0.00067 0.00258 0.00185 -2.09792 D10 -2.14640 -0.00100 0.00224 -0.02374 -0.02145 -2.16785 D11 -0.01159 0.00014 0.00295 -0.00238 0.00057 -0.01102 D12 2.04692 -0.00107 0.00339 -0.01915 -0.01580 2.03112 D13 2.08355 -0.00006 0.00001 -0.00803 -0.00796 2.07559 D14 -2.06483 0.00108 0.00072 0.01333 0.01406 -2.05076 D15 -0.00632 -0.00013 0.00116 -0.00344 -0.00231 -0.00862 D16 -0.76664 -0.00124 -0.00253 -0.00021 -0.00276 -0.76941 D17 1.41624 -0.00070 -0.00339 0.00954 0.00615 1.42240 D18 -2.78155 -0.00115 -0.00217 -0.00344 -0.00562 -2.78717 D19 -0.52329 -0.00026 0.00696 -0.02330 -0.01635 -0.53964 D20 2.80121 -0.00006 0.00406 -0.01130 -0.00723 2.79399 D21 2.95429 -0.00004 -0.00139 -0.00790 -0.00932 2.94497 D22 -0.00440 0.00016 -0.00428 0.00410 -0.00019 -0.00459 D23 0.00139 0.00000 -0.00081 0.00014 -0.00066 0.00074 D24 -2.96542 0.00029 -0.00302 0.01139 0.00838 -2.95704 D25 2.96606 -0.00020 0.00182 -0.01143 -0.00961 2.95645 D26 -0.00076 0.00009 -0.00038 -0.00018 -0.00057 -0.00133 D27 0.51521 0.00040 -0.00632 0.02258 0.01627 0.53148 D28 -2.95445 0.00041 0.00249 0.01109 0.01356 -2.94089 D29 -2.80703 0.00009 -0.00385 0.01087 0.00703 -2.80000 D30 0.00649 0.00009 0.00496 -0.00062 0.00432 0.01081 D31 -0.48612 -0.00043 0.00769 -0.02060 -0.01295 -0.49907 D32 -2.63926 0.00007 0.00274 -0.03267 -0.02985 -2.66911 D33 1.63117 -0.00026 0.00485 -0.03002 -0.02521 1.60595 D34 2.96049 -0.00022 -0.00004 -0.00866 -0.00876 2.95173 D35 0.80735 0.00029 -0.00499 -0.02073 -0.02566 0.78169 D36 -1.20541 -0.00004 -0.00289 -0.01808 -0.02102 -1.22643 D37 -1.40580 0.00060 0.00097 -0.00645 -0.00562 -1.41142 D38 0.77812 0.00021 0.00243 0.00052 0.00291 0.78103 D39 2.79010 0.00113 0.00149 0.00705 0.00843 2.79853 D40 -1.81624 -0.00122 -0.00737 -0.00678 -0.01367 -1.82991 D41 0.04990 -0.00151 -0.00662 -0.00549 -0.01217 0.03773 D42 1.81829 -0.00026 -0.01378 -0.00084 -0.01480 1.80349 D43 -0.05117 -0.00056 -0.01342 -0.00185 -0.01548 -0.06665 D44 2.79862 -0.00034 -0.00764 -0.03815 -0.04561 2.75302 D45 -1.80622 -0.00062 -0.00902 -0.06322 -0.07223 -1.87845 D46 0.57231 0.00015 -0.00440 -0.03274 -0.03714 0.53517 D47 2.25065 -0.00013 -0.00579 -0.05780 -0.06376 2.18689 D48 -1.45627 -0.00031 -0.00458 -0.03458 -0.03906 -1.49533 D49 0.22207 -0.00059 -0.00596 -0.05965 -0.06568 0.15639 D50 -2.80804 0.00069 0.01726 0.04157 0.05871 -2.74933 D51 1.81506 0.00055 0.01495 0.06090 0.07581 1.89087 D52 -0.58542 0.00014 0.01430 0.03476 0.04912 -0.53630 D53 -2.24550 0.00000 0.01198 0.05409 0.06622 -2.17929 D54 1.44210 0.00101 0.01460 0.03861 0.05317 1.49527 D55 -0.21799 0.00087 0.01228 0.05794 0.07026 -0.14772 D56 0.01456 -0.00067 -0.00216 -0.00834 -0.01035 0.00421 D57 -2.70103 -0.00066 0.00074 -0.00752 -0.00650 -2.70753 D58 2.72288 0.00027 0.00803 -0.00424 0.00371 2.72659 D59 0.00728 0.00028 0.01093 -0.00342 0.00756 0.01485 D60 1.55396 -0.00082 -0.00745 0.00735 -0.00023 1.55373 D61 -0.14572 0.00031 -0.00292 0.04023 0.03730 -0.10842 D62 -1.89893 -0.00122 -0.00296 0.00270 -0.00006 -1.89898 D63 2.68458 -0.00009 0.00157 0.03559 0.03747 2.72205 D64 -1.53759 -0.00007 -0.01015 -0.00504 -0.01514 -1.55273 D65 0.13381 -0.00075 -0.01446 -0.03465 -0.04912 0.08469 D66 1.92529 0.00001 -0.00777 -0.00290 -0.01055 1.91474 D67 -2.68649 -0.00067 -0.01208 -0.03251 -0.04453 -2.73102 Item Value Threshold Converged? Maximum Force 0.003955 0.000450 NO RMS Force 0.000876 0.000300 NO Maximum Displacement 0.081597 0.001800 NO RMS Displacement 0.020992 0.001200 NO Predicted change in Energy=-7.468230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362066 -0.384218 -1.278270 2 6 0 0.042851 -0.273253 -1.817140 3 6 0 0.759053 0.885855 -1.717039 4 6 0 0.047739 2.127894 -1.736432 5 6 0 -1.312943 2.095756 -1.853163 6 6 0 -2.131761 0.951831 -1.308424 7 1 0 -1.910456 -1.170066 -1.837704 8 1 0 0.533809 -1.230409 -1.989559 9 1 0 1.841398 0.901444 -1.800364 10 1 0 0.610663 3.051297 -1.832701 11 1 0 -1.885786 2.999347 -2.058202 12 1 0 -3.071477 0.855454 -1.893696 13 6 0 -2.842839 -0.424626 -4.291693 14 6 0 -1.334997 1.273565 -3.906889 15 6 0 -0.636785 0.089582 -3.877830 16 1 0 -3.099852 -0.596885 -5.346850 17 1 0 -1.104858 2.290207 -4.147903 18 1 0 0.375741 -0.191262 -4.088114 19 1 0 -3.542935 -0.829963 -3.553136 20 8 0 -2.716484 1.004065 -4.069179 21 8 0 -1.529414 -0.995093 -4.039112 22 1 0 -1.287708 -0.744321 -0.229032 23 1 0 -2.433356 1.226071 -0.273602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508803 0.000000 3 C 2.510926 1.366198 0.000000 4 C 2.916876 2.402508 1.431435 0.000000 5 C 2.546210 2.729777 2.403239 1.366058 0.000000 6 C 1.542195 2.547265 2.920295 2.513272 1.508565 7 H 1.109620 2.149443 3.371595 3.836838 3.320068 8 H 2.194611 1.089457 2.145595 3.402726 3.806898 9 H 3.491087 2.148247 1.085659 2.173817 3.373283 10 H 4.000227 3.372727 2.173600 1.085737 2.147961 11 H 3.511565 3.806267 3.402707 2.145107 1.089342 12 H 2.199460 3.313440 3.834722 3.372438 2.152308 13 C 3.357833 3.804410 4.617340 4.626030 3.826138 14 C 3.107831 2.942476 3.054637 2.711589 2.212301 15 C 2.740115 2.199999 2.692848 3.034612 2.929369 16 H 4.429274 4.737106 5.501381 5.510613 4.759118 17 H 3.931094 3.649797 3.369788 2.677688 2.312346 18 H 3.309446 2.296707 2.632320 3.319108 3.616229 19 H 3.182750 4.022620 4.982207 4.994224 4.052481 20 O 3.398669 3.783801 4.198321 3.787562 2.841205 21 O 2.832565 2.816067 3.763917 4.188412 3.791910 22 H 1.111802 2.124707 3.010127 3.507890 3.271769 23 H 2.179461 3.280562 3.520047 3.018110 2.122896 6 7 8 9 10 6 C 0.000000 7 H 2.198080 0.000000 8 H 3.511606 2.449721 0.000000 9 H 4.003815 4.285902 2.508064 0.000000 10 H 3.493353 4.916907 4.285268 2.477423 0.000000 11 H 2.194309 4.175312 4.873396 4.284808 2.507151 12 H 1.111260 2.335345 4.166306 4.913977 4.287610 13 C 3.361571 2.728934 4.165436 5.468753 5.482277 14 C 2.736853 3.253308 3.665853 3.829544 3.353831 15 C 3.095202 2.714970 2.584228 3.334123 3.809256 16 H 4.432223 3.749307 4.987609 6.264064 6.279044 17 H 3.302790 4.237865 4.442794 4.014975 2.980341 18 H 3.914193 3.353968 2.347072 2.928474 3.956800 19 H 3.194517 2.392355 4.384629 5.921235 5.939398 20 O 2.822481 3.218075 4.458935 5.092381 4.501433 21 O 3.407344 2.240983 2.917693 4.468917 5.081481 22 H 2.180468 1.776767 2.579469 3.868970 4.536770 23 H 1.112215 2.908833 4.216975 4.550814 3.876634 11 12 13 14 15 11 H 0.000000 12 H 2.455443 0.000000 13 C 4.198574 2.727869 0.000000 14 C 2.588308 2.691305 2.303370 0.000000 15 C 3.652093 3.232812 2.302687 1.374831 0.000000 16 H 5.022155 3.746246 1.099583 2.947335 2.948891 17 H 2.340851 3.317764 3.226697 1.069866 2.266006 18 H 4.406250 4.218341 3.233444 2.259465 1.071588 19 H 4.432222 2.411773 1.095399 3.070010 3.065403 20 O 2.952158 2.209261 1.451426 1.416854 2.279921 21 O 4.472869 3.225724 1.454068 2.280809 1.413972 22 H 4.209348 2.917571 4.361864 4.195322 3.799055 23 H 2.574711 1.780241 4.363202 3.795974 4.184463 16 17 18 19 20 16 H 0.000000 17 H 3.708473 0.000000 18 H 3.718695 2.890231 0.000000 19 H 1.862271 4.004176 4.006265 0.000000 20 O 2.083855 2.063419 3.315270 2.076772 0.000000 21 O 2.082072 3.314404 2.068372 2.077909 2.325225 22 H 5.431175 4.959773 4.238568 4.017842 4.454771 23 H 5.431871 4.231726 4.944731 4.026635 3.812591 21 22 23 21 O 0.000000 22 H 3.825967 0.000000 23 H 4.464274 2.279680 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644997 0.755969 1.423469 2 6 0 -1.132392 1.364864 0.131889 3 6 0 -2.045911 0.728732 -0.660145 4 6 0 -2.054346 -0.702622 -0.672818 5 6 0 -1.149732 -1.364752 0.107805 6 6 0 -0.644683 -0.786129 1.406223 7 1 0 0.365447 1.149740 1.658423 8 1 0 -0.957045 2.436786 0.047316 9 1 0 -2.635121 1.261971 -1.399837 10 1 0 -2.650895 -1.215309 -1.421219 11 1 0 -0.985554 -2.436303 0.000618 12 1 0 0.369824 -1.185308 1.621470 13 6 0 2.418520 0.006481 0.271005 14 6 0 0.636101 -0.690714 -1.010563 15 6 0 0.624554 0.684052 -1.003730 16 1 0 3.392427 0.012717 -0.239436 17 1 0 0.308163 -1.453887 -1.684830 18 1 0 0.274514 1.436146 -1.682057 19 1 0 2.448667 0.010427 1.365982 20 8 0 1.670981 -1.159186 -0.163786 21 8 0 1.660318 1.166005 -0.170525 22 1 0 -1.315148 1.116385 2.234087 23 1 0 -1.308364 -1.163207 2.215151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9244985 1.0980271 1.0135111 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7119068208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.008459 0.001056 -0.003621 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736675962531E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001044416 0.001301053 0.001070254 2 6 0.003737644 -0.004846604 0.021019719 3 6 0.001356194 0.001181867 -0.000134882 4 6 0.001292850 0.000727618 -0.000391637 5 6 -0.002797880 0.006162738 0.019401950 6 6 0.001891150 0.000476387 0.001925535 7 1 -0.000930879 0.000356850 0.001262303 8 1 0.000459284 -0.000526962 -0.000020048 9 1 0.000035071 0.000026381 0.000057821 10 1 -0.000015922 -0.000002487 0.000069410 11 1 -0.000194194 0.000775587 0.000230192 12 1 0.000395700 -0.000704341 0.001830731 13 6 -0.000147387 -0.000943265 0.001727561 14 6 -0.001620962 -0.007627623 -0.018072611 15 6 -0.005179296 0.003062955 -0.020389244 16 1 -0.000200264 0.000033568 0.000386707 17 1 0.000849032 0.000187832 -0.000042105 18 1 -0.000180454 -0.000108131 -0.000796777 19 1 -0.000542376 -0.000223706 0.000312284 20 8 0.000748757 0.001759806 -0.004014588 21 8 0.000955945 -0.000522203 -0.003506446 22 1 -0.000418988 -0.000059850 -0.000861775 23 1 -0.000537441 -0.000487470 -0.001064355 ------------------------------------------------------------------- Cartesian Forces: Max 0.021019719 RMS 0.005118199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020632971 RMS 0.002610673 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -9.24D-04 DEPred=-7.47D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 3.5003D+00 8.5337D-01 Trust test= 1.24D+00 RLast= 2.84D-01 DXMaxT set to 2.08D+00 ITU= 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00541 0.01410 0.01706 0.02044 0.02178 Eigenvalues --- 0.02227 0.02244 0.02296 0.02413 0.02796 Eigenvalues --- 0.02949 0.03061 0.03301 0.04956 0.05143 Eigenvalues --- 0.06141 0.06557 0.06879 0.07104 0.07702 Eigenvalues --- 0.07862 0.08542 0.08581 0.09659 0.10541 Eigenvalues --- 0.11340 0.11904 0.14189 0.14782 0.15223 Eigenvalues --- 0.15566 0.15739 0.15852 0.17601 0.19988 Eigenvalues --- 0.20668 0.21209 0.21407 0.27920 0.29427 Eigenvalues --- 0.31357 0.31715 0.32301 0.33269 0.33717 Eigenvalues --- 0.33718 0.33842 0.33897 0.34685 0.34826 Eigenvalues --- 0.36351 0.37191 0.37237 0.38142 0.40101 Eigenvalues --- 0.42511 0.45415 0.45737 0.46300 0.50357 Eigenvalues --- 0.568101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.73270405D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.51262 -0.51262 Iteration 1 RMS(Cart)= 0.02620621 RMS(Int)= 0.00068398 Iteration 2 RMS(Cart)= 0.00086377 RMS(Int)= 0.00029361 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00029361 Iteration 1 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85122 -0.00146 -0.00237 -0.00671 -0.00913 2.84210 R2 2.91433 -0.00123 0.00149 -0.00242 -0.00104 2.91329 R3 2.09688 0.00113 0.00303 -0.00390 -0.00087 2.09600 R4 2.10100 -0.00082 0.00317 0.00093 0.00410 2.10510 R5 2.58174 0.00201 0.00005 0.00451 0.00459 2.58633 R6 2.05877 0.00067 0.00071 0.00162 0.00232 2.06110 R7 4.15740 0.02063 0.00000 0.00000 0.00000 4.15740 R8 2.70502 0.00058 -0.00032 0.00143 0.00118 2.70620 R9 2.05160 0.00003 0.00002 0.00011 0.00013 2.05173 R10 2.58148 0.00155 0.00081 0.00317 0.00403 2.58551 R11 2.05174 -0.00002 0.00009 0.00001 0.00011 2.05185 R12 2.85077 -0.00147 -0.00167 -0.00689 -0.00858 2.84219 R13 2.05856 0.00070 0.00072 0.00143 0.00215 2.06071 R14 4.18064 0.02050 0.00000 0.00000 0.00000 4.18064 R15 2.09998 -0.00030 0.00605 -0.00648 -0.00044 2.09954 R16 2.10178 -0.00096 0.00361 0.00045 0.00406 2.10585 R17 4.23484 0.00315 0.04304 0.07968 0.12273 4.35758 R18 4.17490 0.00298 0.04657 0.08139 0.12797 4.30287 R19 2.07791 -0.00033 -0.00057 -0.00004 -0.00061 2.07730 R20 2.07000 0.00064 0.00069 0.00290 0.00359 2.07360 R21 2.74280 0.00108 -0.00161 0.00455 0.00289 2.74569 R22 2.74779 0.00020 -0.00261 0.00266 -0.00003 2.74776 R23 2.59805 0.00090 0.00258 0.00135 0.00404 2.60209 R24 2.02175 0.00037 -0.00072 0.00105 0.00033 2.02209 R25 2.67747 0.00030 -0.00780 -0.00270 -0.01043 2.66703 R26 2.02501 0.00001 -0.00039 -0.00018 -0.00057 2.02444 R27 2.67202 -0.00002 -0.00216 -0.00039 -0.00255 2.66947 A1 1.97581 0.00022 -0.00064 0.00323 0.00263 1.97844 A2 1.90944 0.00073 0.00679 0.00216 0.00924 1.91868 A3 1.87402 -0.00024 0.00039 -0.00059 -0.00026 1.87376 A4 1.93588 -0.00084 0.00081 0.00248 0.00271 1.93859 A5 1.90967 0.00021 -0.00315 -0.00401 -0.00710 1.90257 A6 1.85403 -0.00006 -0.00446 -0.00388 -0.00824 1.84579 A7 2.12276 0.00003 -0.00005 -0.00192 -0.00207 2.12069 A8 1.99492 0.00010 0.00147 0.00383 0.00532 2.00024 A9 2.11852 -0.00007 -0.00251 0.00134 -0.00111 2.11740 A10 2.06538 -0.00045 -0.00246 0.00156 -0.00093 2.06445 A11 2.12844 0.00025 0.00047 -0.00061 -0.00014 2.12830 A12 2.07363 0.00019 0.00121 0.00018 0.00139 2.07502 A13 2.06657 -0.00038 -0.00198 0.00153 -0.00046 2.06611 A14 2.07318 0.00023 0.00089 0.00056 0.00143 2.07461 A15 2.12806 0.00018 0.00032 -0.00079 -0.00048 2.12758 A16 2.12660 -0.00023 0.00099 -0.00244 -0.00156 2.12504 A17 2.11807 -0.00010 -0.00317 0.00101 -0.00211 2.11596 A18 1.99492 0.00030 0.00173 0.00368 0.00544 2.00036 A19 1.97479 0.00084 -0.00313 0.00436 0.00124 1.97603 A20 1.93608 -0.00053 0.00359 0.00326 0.00636 1.94244 A21 1.90790 0.00025 -0.00445 -0.00256 -0.00698 1.90093 A22 1.91195 -0.00021 0.00828 -0.00323 0.00528 1.91723 A23 1.87149 -0.00022 0.00177 0.00210 0.00385 1.87533 A24 1.85678 -0.00018 -0.00638 -0.00454 -0.01082 1.84597 A25 1.93471 0.00391 -0.01585 -0.02120 -0.03702 1.89769 A26 1.95725 0.00338 -0.01032 -0.02278 -0.03308 1.92417 A27 2.02599 -0.00013 -0.00443 -0.00423 -0.00884 2.01715 A28 1.89828 -0.00018 0.00078 -0.00195 -0.00075 1.89753 A29 1.89268 -0.00042 0.00152 0.00104 0.00297 1.89565 A30 1.89285 0.00001 0.00102 0.00117 0.00262 1.89546 A31 1.89127 0.00052 -0.00060 0.00257 0.00243 1.89369 A32 1.85554 0.00023 0.00230 0.00194 0.00248 1.85802 A33 2.36579 -0.00072 -0.01109 -0.01534 -0.02618 2.33961 A34 1.91112 0.00003 0.00157 0.00302 0.00401 1.91513 A35 1.94409 0.00059 0.01066 0.00676 0.01765 1.96175 A36 2.34818 0.00023 -0.00185 -0.00563 -0.00726 2.34091 A37 1.91517 0.00014 -0.00113 0.00045 -0.00135 1.91382 A38 1.95311 -0.00024 0.00216 -0.00108 0.00129 1.95440 A39 1.64162 -0.00141 -0.01609 -0.03495 -0.05092 1.59069 A40 1.62750 0.00127 -0.00856 0.00375 -0.00470 1.62280 A41 1.86468 -0.00031 0.00280 0.00160 0.00300 1.86768 A42 1.61850 -0.00145 -0.01566 -0.02955 -0.04515 1.57335 A43 1.62601 0.00085 -0.00399 0.00201 -0.00185 1.62417 A44 1.86407 -0.00003 0.00236 0.00216 0.00313 1.86720 D1 0.52156 -0.00015 0.00958 -0.00841 0.00123 0.52279 D2 -2.94053 0.00004 0.00552 0.00264 0.00824 -2.93229 D3 2.69018 -0.00055 0.01526 -0.00122 0.01382 2.70400 D4 -0.77191 -0.00035 0.01120 0.00983 0.02083 -0.75108 D5 -1.58804 -0.00038 0.01367 -0.00500 0.00867 -1.57937 D6 1.23305 -0.00019 0.00960 0.00606 0.01569 1.24874 D7 -0.01371 0.00034 -0.00195 0.00188 -0.00004 -0.01375 D8 2.14312 0.00028 0.00934 0.00337 0.01282 2.15594 D9 -2.09792 -0.00010 0.00095 -0.00181 -0.00090 -2.09882 D10 -2.16785 -0.00014 -0.01100 -0.00526 -0.01634 -2.18419 D11 -0.01102 -0.00020 0.00029 -0.00377 -0.00348 -0.01450 D12 2.03112 -0.00057 -0.00810 -0.00895 -0.01719 2.01393 D13 2.07559 0.00031 -0.00408 0.00045 -0.00359 2.07200 D14 -2.05076 0.00025 0.00721 0.00194 0.00927 -2.04150 D15 -0.00862 -0.00012 -0.00118 -0.00325 -0.00445 -0.01307 D16 -0.76941 -0.00068 -0.00142 0.00183 0.00043 -0.76898 D17 1.42240 -0.00047 0.00315 0.00929 0.01255 1.43494 D18 -2.78717 -0.00072 -0.00288 0.00351 0.00062 -2.78655 D19 -0.53964 0.00011 -0.00838 0.00785 -0.00058 -0.54021 D20 2.79399 0.00010 -0.00371 0.00103 -0.00268 2.79130 D21 2.94497 -0.00013 -0.00478 -0.00436 -0.00920 2.93577 D22 -0.00459 -0.00014 -0.00010 -0.01118 -0.01130 -0.01590 D23 0.00074 0.00011 -0.00034 0.00048 0.00016 0.00090 D24 -2.95704 -0.00011 0.00430 -0.00707 -0.00274 -2.95977 D25 2.95645 0.00013 -0.00493 0.00699 0.00204 2.95849 D26 -0.00133 -0.00009 -0.00029 -0.00056 -0.00086 -0.00218 D27 0.53148 -0.00025 0.00834 -0.00774 0.00066 0.53214 D28 -2.94089 -0.00032 0.00695 0.00122 0.00822 -2.93267 D29 -2.80000 -0.00002 0.00360 0.00023 0.00386 -2.79615 D30 0.01081 -0.00009 0.00222 0.00919 0.01142 0.02223 D31 -0.49907 -0.00031 -0.00664 0.00542 -0.00130 -0.50037 D32 -2.66911 -0.00007 -0.01530 0.00047 -0.01461 -2.68373 D33 1.60595 0.00036 -0.01292 0.00633 -0.00663 1.59932 D34 2.95173 -0.00019 -0.00449 -0.00258 -0.00716 2.94457 D35 0.78169 0.00006 -0.01315 -0.00753 -0.02048 0.76121 D36 -1.22643 0.00049 -0.01077 -0.00168 -0.01249 -1.23892 D37 -1.41142 0.00076 -0.00288 -0.00904 -0.01218 -1.42360 D38 0.78103 0.00131 0.00149 -0.00346 -0.00209 0.77893 D39 2.79853 0.00086 0.00432 -0.00503 -0.00079 2.79774 D40 -1.82991 0.00029 -0.00701 0.00313 -0.00296 -1.83286 D41 0.03773 0.00021 -0.00624 0.00329 -0.00281 0.03492 D42 1.80349 0.00096 -0.00759 0.00757 -0.00077 1.80272 D43 -0.06665 0.00127 -0.00793 0.00846 0.00014 -0.06652 D44 2.75302 -0.00084 -0.02338 -0.04483 -0.06801 2.68500 D45 -1.87845 0.00002 -0.03703 -0.05155 -0.08844 -1.96689 D46 0.53517 -0.00057 -0.01904 -0.03900 -0.05820 0.47697 D47 2.18689 0.00030 -0.03269 -0.04572 -0.07863 2.10826 D48 -1.49533 -0.00130 -0.02002 -0.04357 -0.06362 -1.55895 D49 0.15639 -0.00043 -0.03367 -0.05029 -0.08404 0.07234 D50 -2.74933 0.00022 0.03010 0.04039 0.07028 -2.67905 D51 1.89087 -0.00022 0.03886 0.04718 0.08589 1.97676 D52 -0.53630 0.00013 0.02518 0.03752 0.06284 -0.47345 D53 -2.17929 -0.00031 0.03394 0.04431 0.07845 -2.10084 D54 1.49527 0.00052 0.02726 0.04114 0.06838 1.56365 D55 -0.14772 0.00008 0.03602 0.04793 0.08398 -0.06374 D56 0.00421 -0.00009 -0.00531 -0.00801 -0.01331 -0.00909 D57 -2.70753 -0.00045 -0.00333 0.01113 0.00780 -2.69973 D58 2.72659 -0.00023 0.00190 -0.02306 -0.02120 2.70539 D59 0.01485 -0.00058 0.00388 -0.00392 -0.00009 0.01476 D60 1.55373 -0.00046 -0.00012 -0.00104 -0.00111 1.55262 D61 -0.10842 0.00066 0.01912 0.03430 0.05348 -0.05494 D62 -1.89898 -0.00087 -0.00003 -0.01778 -0.01786 -1.91684 D63 2.72205 0.00025 0.01921 0.01756 0.03674 2.75878 D64 -1.55273 0.00157 -0.00776 0.00226 -0.00550 -1.55823 D65 0.08469 0.00031 -0.02518 -0.02790 -0.05314 0.03155 D66 1.91474 0.00120 -0.00541 0.01809 0.01274 1.92748 D67 -2.73102 -0.00006 -0.02283 -0.01207 -0.03490 -2.76592 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.120351 0.001800 NO RMS Displacement 0.026496 0.001200 NO Predicted change in Energy=-4.741217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370238 -0.390177 -1.276840 2 6 0 0.028348 -0.283678 -1.819560 3 6 0 0.746369 0.877507 -1.723421 4 6 0 0.033838 2.119563 -1.743386 5 6 0 -1.329253 2.085577 -1.856428 6 6 0 -2.140892 0.944682 -1.307173 7 1 0 -1.925928 -1.183853 -1.816763 8 1 0 0.519488 -1.240635 -2.000148 9 1 0 1.828715 0.892275 -1.807798 10 1 0 0.594771 3.044172 -1.840342 11 1 0 -1.901694 2.988928 -2.069538 12 1 0 -3.090695 0.849383 -1.875659 13 6 0 -2.827349 -0.415124 -4.275458 14 6 0 -1.319158 1.288333 -3.920060 15 6 0 -0.616372 0.104684 -3.886807 16 1 0 -3.144561 -0.623722 -5.307076 17 1 0 -1.062796 2.299322 -4.159164 18 1 0 0.398644 -0.166216 -4.096598 19 1 0 -3.491287 -0.796501 -3.489450 20 8 0 -2.691967 1.022109 -4.110792 21 8 0 -1.502449 -0.979404 -4.074234 22 1 0 -1.291716 -0.739931 -0.222117 23 1 0 -2.436276 1.214979 -0.267222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503972 0.000000 3 C 2.507286 1.368629 0.000000 4 C 2.913398 2.404454 1.432062 0.000000 5 C 2.543021 2.730898 2.405271 1.368192 0.000000 6 C 1.541647 2.544998 2.917885 2.509996 1.504022 7 H 1.109158 2.151632 3.376254 3.841695 3.323667 8 H 2.194885 1.090687 2.148157 3.404807 3.808173 9 H 3.487105 2.150424 1.085731 2.175309 3.376254 10 H 3.996692 3.375774 2.175107 1.085794 2.149658 11 H 3.511291 3.807559 3.404429 2.146732 1.090481 12 H 2.203421 3.318947 3.840186 3.375435 2.152028 13 C 3.333992 3.768782 4.577691 4.585021 3.788074 14 C 3.131551 2.949422 3.043091 2.694337 2.212301 15 C 2.761363 2.199999 2.671059 3.012767 2.924820 16 H 4.409713 4.727129 5.498691 5.507061 4.747906 17 H 3.954203 3.651881 3.350744 2.659118 2.327935 18 H 3.336186 2.309939 2.615767 3.300829 3.615875 19 H 3.091858 3.929294 4.886603 4.896802 3.955695 20 O 3.431151 3.788791 4.188389 3.773464 2.840794 21 O 2.861832 2.812637 3.745880 4.170926 3.787184 22 H 1.113972 2.121924 3.003965 3.499722 3.264334 23 H 2.175383 3.275683 3.516195 3.016420 2.123444 6 7 8 9 10 6 C 0.000000 7 H 2.199216 0.000000 8 H 3.511901 2.452941 0.000000 9 H 4.001394 4.290423 2.510055 0.000000 10 H 3.489410 4.922466 4.288447 2.480794 0.000000 11 H 2.194849 4.180500 4.874028 4.287239 2.507573 12 H 1.111029 2.343971 4.173380 4.920065 4.289639 13 C 3.336317 2.729228 4.130354 5.429325 5.441271 14 C 2.760529 3.302080 3.669109 3.811511 3.327359 15 C 3.111956 2.767733 2.580609 3.304698 3.780935 16 H 4.412082 3.739131 4.974094 6.267110 6.281265 17 H 3.336345 4.285364 4.438048 3.983660 2.946060 18 H 3.932458 3.411285 2.358831 2.898985 3.928835 19 H 3.101228 2.323418 4.301348 5.829437 5.845185 20 O 2.858314 3.273477 4.459627 5.075156 4.477313 21 O 3.430211 2.305930 2.908317 4.442585 5.057446 22 H 2.176319 1.772622 2.586998 3.862067 4.527352 23 H 1.114365 2.901022 4.215402 4.546170 3.874002 11 12 13 14 15 11 H 0.000000 12 H 2.455395 0.000000 13 C 4.160588 2.725319 0.000000 14 C 2.579884 2.740546 2.302763 0.000000 15 C 3.643265 3.274380 2.304272 1.376967 0.000000 16 H 5.007754 3.734643 1.099260 2.985274 2.989896 17 H 2.354962 3.380694 3.239659 1.070043 2.256082 18 H 4.399484 4.259049 3.240521 2.257813 1.071287 19 H 4.344240 2.339600 1.097301 3.041398 3.038941 20 O 2.942724 2.276980 1.452956 1.411333 2.280336 21 O 4.463839 3.271196 1.454051 2.280349 1.412624 22 H 4.205880 2.914867 4.346636 4.217746 3.820918 23 H 2.584766 1.774541 4.344667 3.820544 4.200738 16 17 18 19 20 16 H 0.000000 17 H 3.767708 0.000000 18 H 3.772117 2.866809 0.000000 19 H 1.858450 3.991266 3.987161 0.000000 20 O 2.084393 2.070703 3.311222 2.081422 0.000000 21 O 2.083973 3.309161 2.067831 2.081083 2.328592 22 H 5.413257 4.978936 4.265919 3.939134 4.493026 23 H 5.411342 4.267255 4.960705 3.942316 3.856891 21 22 23 21 O 0.000000 22 H 3.865302 0.000000 23 H 4.492293 2.265773 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665482 0.764657 1.425379 2 6 0 -1.126563 1.365284 0.125924 3 6 0 -2.025519 0.721362 -0.680543 4 6 0 -2.029491 -0.710690 -0.684294 5 6 0 -1.135949 -1.365588 0.118600 6 6 0 -0.660408 -0.776965 1.418394 7 1 0 0.333215 1.165544 1.693940 8 1 0 -0.946528 2.436879 0.031748 9 1 0 -2.603606 1.249482 -1.432683 10 1 0 -2.612296 -1.231290 -1.438125 11 1 0 -0.962074 -2.437094 0.014710 12 1 0 0.344887 -1.178264 1.668845 13 6 0 2.386619 0.013937 0.313355 14 6 0 0.644708 -0.699841 -1.012911 15 6 0 0.624178 0.676971 -1.014747 16 1 0 3.398977 0.020958 -0.114962 17 1 0 0.313888 -1.449758 -1.700788 18 1 0 0.277456 1.416812 -1.707622 19 1 0 2.335963 0.022594 1.409452 20 8 0 1.682236 -1.159727 -0.173923 21 8 0 1.661218 1.168707 -0.191188 22 1 0 -1.358670 1.121621 2.220993 23 1 0 -1.341401 -1.144086 2.220442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062293 1.1019007 1.0214545 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7042692779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.003149 0.004347 -0.001078 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.792294661846E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001273803 -0.000045616 0.002523159 2 6 0.006798338 -0.002938322 0.018461096 3 6 0.000219890 0.000971611 0.000721534 4 6 0.000823431 -0.000111900 0.000590888 5 6 -0.000002740 0.008029500 0.017274096 6 6 -0.000497501 -0.000432048 0.002958850 7 1 -0.000468855 0.000703565 0.000334713 8 1 0.000111409 -0.000024829 0.000351044 9 1 -0.000213884 0.000058019 -0.000012176 10 1 -0.000068975 -0.000228654 -0.000044286 11 1 -0.000055122 0.000287210 0.000664887 12 1 0.001073096 -0.000906493 0.000915789 13 6 -0.000377806 -0.000978596 0.001164020 14 6 0.001803101 -0.008228776 -0.017089131 15 6 -0.006358931 0.002852236 -0.020399387 16 1 0.000550132 0.000348720 0.000272868 17 1 -0.000809970 0.000622146 0.000022879 18 1 -0.000109615 -0.000438511 -0.000626357 19 1 0.000080206 0.000223267 0.000126099 20 8 -0.000942141 0.001175604 -0.002867943 21 8 0.000058834 -0.000760834 -0.002458527 22 1 -0.000175087 -0.000092367 -0.001291588 23 1 -0.000164009 -0.000084930 -0.001592525 ------------------------------------------------------------------- Cartesian Forces: Max 0.020399387 RMS 0.004869973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020589882 RMS 0.002587242 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -5.56D-04 DEPred=-4.74D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 3.5003D+00 1.0434D+00 Trust test= 1.17D+00 RLast= 3.48D-01 DXMaxT set to 2.08D+00 ITU= 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00388 0.01419 0.01729 0.02085 0.02178 Eigenvalues --- 0.02229 0.02242 0.02294 0.02412 0.02679 Eigenvalues --- 0.02957 0.03090 0.03461 0.04893 0.05067 Eigenvalues --- 0.06024 0.06571 0.06942 0.07125 0.07654 Eigenvalues --- 0.07847 0.08576 0.08718 0.10317 0.10815 Eigenvalues --- 0.11598 0.12233 0.14080 0.14661 0.15253 Eigenvalues --- 0.15518 0.15729 0.15850 0.17854 0.20063 Eigenvalues --- 0.20688 0.21221 0.21391 0.27932 0.29477 Eigenvalues --- 0.31660 0.31764 0.32279 0.33254 0.33716 Eigenvalues --- 0.33720 0.33845 0.33921 0.34687 0.34810 Eigenvalues --- 0.36373 0.37111 0.37241 0.38734 0.40064 Eigenvalues --- 0.41766 0.45529 0.46006 0.46867 0.50232 Eigenvalues --- 0.565381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.22018994D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.13328 0.01343 -0.14671 Iteration 1 RMS(Cart)= 0.01411187 RMS(Int)= 0.00027786 Iteration 2 RMS(Cart)= 0.00026442 RMS(Int)= 0.00018472 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018472 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84210 0.00135 -0.00189 0.00260 0.00068 2.84278 R2 2.91329 -0.00081 0.00029 -0.00053 -0.00036 2.91293 R3 2.09600 0.00139 0.00075 0.00043 0.00115 2.09716 R4 2.10510 -0.00121 0.00145 -0.00263 -0.00118 2.10393 R5 2.58633 0.00060 0.00063 0.00004 0.00069 2.58703 R6 2.06110 0.00001 0.00051 0.00005 0.00056 2.06166 R7 4.15740 0.02027 0.00000 0.00000 0.00000 4.15740 R8 2.70620 -0.00077 0.00007 -0.00207 -0.00196 2.70425 R9 2.05173 -0.00021 0.00002 -0.00117 -0.00115 2.05059 R10 2.58551 0.00038 0.00077 -0.00023 0.00056 2.58607 R11 2.05185 -0.00023 0.00004 -0.00112 -0.00108 2.05077 R12 2.84219 0.00123 -0.00162 0.00209 0.00044 2.84263 R13 2.06071 0.00014 0.00049 0.00014 0.00064 2.06135 R14 4.18064 0.02059 0.00000 0.00000 0.00000 4.18064 R15 2.09954 -0.00042 0.00167 -0.00176 -0.00010 2.09943 R16 2.10585 -0.00146 0.00157 -0.00367 -0.00209 2.10375 R17 4.35758 0.00188 0.02868 0.03274 0.06142 4.41899 R18 4.30287 0.00149 0.03038 0.03243 0.06284 4.36570 R19 2.07730 -0.00048 -0.00025 -0.00138 -0.00162 2.07568 R20 2.07360 -0.00004 0.00068 0.00028 0.00096 2.07455 R21 2.74569 0.00052 -0.00008 0.00129 0.00119 2.74688 R22 2.74776 -0.00041 -0.00075 -0.00085 -0.00163 2.74613 R23 2.60209 0.00063 0.00128 0.00136 0.00275 2.60484 R24 2.02209 0.00039 -0.00016 0.00121 0.00105 2.02314 R25 2.66703 0.00088 -0.00362 -0.00034 -0.00393 2.66310 R26 2.02444 0.00013 -0.00019 -0.00012 -0.00031 2.02413 R27 2.66947 -0.00080 -0.00096 -0.00130 -0.00222 2.66725 A1 1.97844 -0.00063 0.00017 -0.00207 -0.00189 1.97655 A2 1.91868 0.00171 0.00318 0.00507 0.00844 1.92711 A3 1.87376 -0.00042 0.00008 -0.00004 0.00001 1.87377 A4 1.93859 -0.00100 0.00059 -0.00177 -0.00150 1.93709 A5 1.90257 0.00071 -0.00185 0.00294 0.00114 1.90371 A6 1.84579 -0.00033 -0.00238 -0.00427 -0.00659 1.83920 A7 2.12069 0.00018 -0.00029 -0.00239 -0.00277 2.11792 A8 2.00024 -0.00020 0.00113 -0.00039 0.00073 2.00097 A9 2.11740 -0.00006 -0.00087 -0.00105 -0.00189 2.11551 A10 2.06445 -0.00001 -0.00083 -0.00059 -0.00145 2.06300 A11 2.12830 0.00007 0.00012 0.00025 0.00038 2.12869 A12 2.07502 -0.00011 0.00053 0.00006 0.00060 2.07562 A13 2.06611 -0.00008 -0.00063 -0.00109 -0.00175 2.06436 A14 2.07461 -0.00003 0.00045 0.00006 0.00051 2.07512 A15 2.12758 0.00009 0.00003 0.00048 0.00052 2.12810 A16 2.12504 -0.00025 0.00008 -0.00300 -0.00303 2.12202 A17 2.11596 0.00007 -0.00119 -0.00026 -0.00143 2.11453 A18 2.00036 0.00001 0.00122 -0.00079 0.00042 2.00078 A19 1.97603 0.00036 -0.00073 -0.00072 -0.00145 1.97458 A20 1.94244 -0.00075 0.00188 -0.00415 -0.00258 1.93986 A21 1.90093 0.00072 -0.00220 0.00483 0.00266 1.90359 A22 1.91723 0.00058 0.00307 0.00283 0.00608 1.92330 A23 1.87533 -0.00061 0.00102 0.00089 0.00188 1.87721 A24 1.84597 -0.00034 -0.00327 -0.00366 -0.00686 1.83910 A25 1.89769 0.00461 -0.00947 0.00151 -0.00796 1.88973 A26 1.92417 0.00382 -0.00736 -0.00477 -0.01214 1.91202 A27 2.01715 0.00032 -0.00245 0.00297 0.00042 2.01757 A28 1.89753 -0.00007 0.00012 -0.00401 -0.00363 1.89390 A29 1.89565 -0.00061 0.00083 -0.00208 -0.00101 1.89464 A30 1.89546 -0.00044 0.00064 -0.00016 0.00075 1.89621 A31 1.89369 0.00031 0.00015 0.00147 0.00190 1.89560 A32 1.85802 0.00052 0.00099 0.00179 0.00172 1.85974 A33 2.33961 0.00095 -0.00666 0.00449 -0.00201 2.33760 A34 1.91513 -0.00033 0.00098 0.00031 0.00091 1.91604 A35 1.96175 -0.00077 0.00541 -0.00782 -0.00224 1.95950 A36 2.34091 0.00043 -0.00150 0.00217 0.00081 2.34173 A37 1.91382 0.00045 -0.00050 0.00075 -0.00015 1.91368 A38 1.95440 -0.00070 0.00079 -0.00422 -0.00326 1.95113 A39 1.59069 -0.00077 -0.01139 -0.01795 -0.02924 1.56145 A40 1.62280 0.00057 -0.00308 -0.00739 -0.01043 1.61237 A41 1.86768 -0.00055 0.00120 -0.00019 -0.00002 1.86766 A42 1.57335 -0.00091 -0.01050 -0.01381 -0.02425 1.54910 A43 1.62417 -0.00004 -0.00139 -0.01130 -0.01262 1.61154 A44 1.86720 -0.00006 0.00109 0.00018 0.00032 1.86752 D1 0.52279 0.00022 0.00291 0.00871 0.01166 0.53445 D2 -2.93229 -0.00007 0.00268 -0.00442 -0.00169 -2.93398 D3 2.70400 -0.00024 0.00621 0.00880 0.01487 2.71886 D4 -0.75108 -0.00053 0.00598 -0.00433 0.00152 -0.74956 D5 -1.57937 0.00001 0.00507 0.00632 0.01139 -1.56798 D6 1.24874 -0.00028 0.00484 -0.00680 -0.00196 1.24678 D7 -0.01375 0.00037 -0.00056 0.00158 0.00102 -0.01273 D8 2.15594 0.00083 0.00438 0.00154 0.00597 2.16191 D9 -2.09882 0.00041 0.00015 -0.00239 -0.00225 -2.10107 D10 -2.18419 -0.00063 -0.00533 -0.00220 -0.00757 -2.19176 D11 -0.01450 -0.00017 -0.00038 -0.00224 -0.00262 -0.01712 D12 2.01393 -0.00059 -0.00461 -0.00617 -0.01085 2.00308 D13 2.07200 -0.00007 -0.00165 0.00224 0.00061 2.07260 D14 -2.04150 0.00038 0.00330 0.00220 0.00556 -2.03594 D15 -0.01307 -0.00003 -0.00093 -0.00173 -0.00267 -0.01574 D16 -0.76898 -0.00042 -0.00035 0.00402 0.00368 -0.76530 D17 1.43494 -0.00071 0.00258 0.00382 0.00641 1.44135 D18 -2.78655 -0.00059 -0.00074 0.00390 0.00314 -2.78342 D19 -0.54021 -0.00059 -0.00248 -0.01017 -0.01268 -0.55289 D20 2.79130 -0.00029 -0.00142 -0.00850 -0.00993 2.78138 D21 2.93577 -0.00026 -0.00259 0.00374 0.00110 2.93687 D22 -0.01590 0.00005 -0.00153 0.00541 0.00385 -0.01205 D23 0.00090 0.00008 -0.00007 -0.00036 -0.00043 0.00047 D24 -2.95977 0.00017 0.00087 0.00293 0.00382 -2.95595 D25 2.95849 -0.00020 -0.00114 -0.00195 -0.00311 2.95537 D26 -0.00218 -0.00010 -0.00020 0.00134 0.00114 -0.00105 D27 0.53214 0.00041 0.00247 0.01138 0.01389 0.54603 D28 -2.93267 -0.00024 0.00309 -0.00395 -0.00082 -2.93348 D29 -2.79615 0.00030 0.00155 0.00794 0.00949 -2.78665 D30 0.02223 -0.00035 0.00216 -0.00739 -0.00521 0.01702 D31 -0.50037 -0.00068 -0.00207 -0.01147 -0.01359 -0.51396 D32 -2.68373 -0.00041 -0.00633 -0.00767 -0.01384 -2.69757 D33 1.59932 0.00003 -0.00458 -0.00528 -0.00987 1.58945 D34 2.94457 -0.00008 -0.00224 0.00279 0.00050 2.94507 D35 0.76121 0.00019 -0.00649 0.00659 0.00024 0.76145 D36 -1.23892 0.00063 -0.00475 0.00898 0.00421 -1.23471 D37 -1.42360 0.00099 -0.00245 -0.00450 -0.00699 -1.43059 D38 0.77893 0.00134 0.00015 -0.00636 -0.00623 0.77271 D39 2.79774 0.00073 0.00113 -0.00591 -0.00478 2.79296 D40 -1.83286 0.00067 -0.00240 0.00606 0.00407 -1.82880 D41 0.03492 0.00056 -0.00216 0.00524 0.00321 0.03812 D42 1.80272 0.00121 -0.00227 0.01291 0.01031 1.81303 D43 -0.06652 0.00178 -0.00225 0.01446 0.01202 -0.05450 D44 2.68500 -0.00028 -0.01576 -0.01841 -0.03407 2.65093 D45 -1.96689 0.00007 -0.02238 -0.03167 -0.05395 -2.02084 D46 0.47697 -0.00034 -0.01321 -0.01934 -0.03267 0.44430 D47 2.10826 0.00001 -0.01983 -0.03260 -0.05254 2.05572 D48 -1.55895 -0.00075 -0.01421 -0.02191 -0.03617 -1.59512 D49 0.07234 -0.00041 -0.02084 -0.03517 -0.05605 0.01630 D50 -2.67905 -0.00049 0.01798 0.00976 0.02764 -2.65141 D51 1.97676 -0.00016 0.02257 0.02580 0.04825 2.02500 D52 -0.47345 -0.00029 0.01558 0.01306 0.02876 -0.44469 D53 -2.10084 0.00004 0.02017 0.02910 0.04937 -2.05147 D54 1.56365 -0.00037 0.01691 0.01454 0.03149 1.59513 D55 -0.06374 -0.00005 0.02150 0.03058 0.05210 -0.01164 D56 -0.00909 0.00030 -0.00329 -0.00137 -0.00466 -0.01376 D57 -2.69973 -0.00003 0.00009 0.00355 0.00369 -2.69604 D58 2.70539 -0.00043 -0.00228 -0.01277 -0.01512 2.69028 D59 0.01476 -0.00076 0.00110 -0.00785 -0.00677 0.00799 D60 1.55262 0.00008 -0.00018 0.00608 0.00593 1.55855 D61 -0.05494 0.00075 0.01260 0.02717 0.03975 -0.01519 D62 -1.91684 -0.00004 -0.00239 0.00013 -0.00223 -1.91907 D63 2.75878 0.00062 0.01039 0.02123 0.03159 2.79037 D64 -1.55823 0.00145 -0.00295 0.00324 0.00024 -1.55799 D65 0.03155 0.00048 -0.01429 -0.01468 -0.02899 0.00256 D66 1.92748 0.00096 0.00015 0.00552 0.00565 1.93313 D67 -2.76592 -0.00001 -0.01118 -0.01240 -0.02358 -2.78950 Item Value Threshold Converged? Maximum Force 0.001477 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.064579 0.001800 NO RMS Displacement 0.014137 0.001200 NO Predicted change in Energy=-1.903257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370515 -0.390821 -1.280948 2 6 0 0.027118 -0.279302 -1.826115 3 6 0 0.743892 0.881865 -1.716233 4 6 0 0.029715 2.121796 -1.735063 5 6 0 -1.332406 2.083589 -1.861299 6 6 0 -2.143031 0.942777 -1.309734 7 1 0 -1.931417 -1.186655 -1.813509 8 1 0 0.522364 -1.234368 -2.007289 9 1 0 1.826160 0.898355 -1.793156 10 1 0 0.588721 3.047626 -1.824834 11 1 0 -1.905037 2.987415 -2.073611 12 1 0 -3.095742 0.842002 -1.872269 13 6 0 -2.827397 -0.411563 -4.268913 14 6 0 -1.310415 1.284690 -3.924198 15 6 0 -0.612175 0.096504 -3.897364 16 1 0 -3.178537 -0.634515 -5.285514 17 1 0 -1.046379 2.296405 -4.154194 18 1 0 0.401456 -0.178444 -4.107742 19 1 0 -3.468811 -0.774554 -3.455276 20 8 0 -2.679733 1.028480 -4.137071 21 8 0 -1.500703 -0.980784 -4.102693 22 1 0 -1.289123 -0.741482 -0.227402 23 1 0 -2.440465 1.213257 -0.271603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504335 0.000000 3 C 2.505977 1.368995 0.000000 4 C 2.912063 2.402826 1.431025 0.000000 5 C 2.541843 2.726315 2.403372 1.368491 0.000000 6 C 1.541458 2.543555 2.916037 2.508349 1.504257 7 H 1.109767 2.158543 3.383122 3.846822 3.324995 8 H 2.195936 1.090983 2.147611 3.403036 3.803988 9 H 3.484690 2.150468 1.085124 2.174258 3.374308 10 H 3.994664 3.373996 2.174027 1.085222 2.149750 11 H 3.510913 3.803409 3.402629 2.146433 1.090819 12 H 2.201345 3.318390 3.843010 3.380116 2.156621 13 C 3.324284 3.759389 4.576377 4.582727 3.775895 14 C 3.130131 2.938880 3.042623 2.699816 2.212300 15 C 2.767345 2.200000 2.685711 3.031399 2.934757 16 H 4.400554 4.729677 5.515852 5.522303 4.745686 17 H 3.947378 3.634090 3.339109 2.653424 2.320446 18 H 3.343015 2.314330 2.638340 3.325493 3.628991 19 H 3.045947 3.888568 4.849212 4.856713 3.908193 20 O 3.447594 3.791814 4.195612 3.782339 2.847399 21 O 2.885697 2.830039 3.768668 4.192118 3.800336 22 H 1.113349 2.121788 2.997502 3.494387 3.263819 23 H 2.176382 3.276158 3.512393 3.011469 2.124243 6 7 8 9 10 6 C 0.000000 7 H 2.198420 0.000000 8 H 3.511535 2.461884 0.000000 9 H 3.998768 4.297333 2.508834 0.000000 10 H 3.486858 4.927510 4.286393 2.480247 0.000000 11 H 2.195608 4.182249 4.870332 4.285400 2.506859 12 H 1.110973 2.339776 4.173756 4.922861 4.294449 13 C 3.325558 2.726271 4.124663 5.431468 5.441448 14 C 2.765063 3.308806 3.657769 3.811653 3.334964 15 C 3.123385 2.780171 2.575031 3.319056 3.800875 16 H 4.400790 3.730280 4.980286 6.292316 6.302912 17 H 3.335552 4.288800 4.420013 3.972470 2.943433 18 H 3.944668 3.423784 2.354039 2.923454 3.956547 19 H 3.051274 2.286658 4.270547 5.796377 5.807836 20 O 2.879102 3.296322 4.462049 5.080742 4.483991 21 O 3.451564 2.338431 2.923666 4.464655 5.077639 22 H 2.176541 1.768178 2.586971 3.853004 4.520556 23 H 1.113257 2.897616 4.216851 4.540746 3.866963 11 12 13 14 15 11 H 0.000000 12 H 2.461934 0.000000 13 C 4.150078 2.717965 0.000000 14 C 2.584089 2.755681 2.301594 0.000000 15 C 3.654441 3.290119 2.302908 1.378422 0.000000 16 H 5.005647 3.719839 1.098401 3.004398 3.007916 17 H 2.354488 3.394461 3.243189 1.070598 2.257002 18 H 4.413645 4.274231 3.241267 2.259415 1.071123 19 H 4.301953 2.293108 1.097807 3.019776 3.019032 20 O 2.948804 2.310231 1.453585 1.409252 2.280534 21 O 4.475183 3.292642 1.453189 2.280448 1.411450 22 H 4.206247 2.911508 4.336927 4.215700 3.824801 23 H 2.584870 1.768996 4.332232 3.824077 4.211404 16 17 18 19 20 16 H 0.000000 17 H 3.796877 0.000000 18 H 3.796248 2.867623 0.000000 19 H 1.858398 3.973343 3.969890 0.000000 20 O 2.081653 2.067794 3.309268 2.082887 0.000000 21 O 2.081849 3.308932 2.064458 2.082097 2.329900 22 H 5.400539 4.970651 4.269907 3.895035 4.511327 23 H 5.394285 4.265114 4.972858 3.891614 3.877271 21 22 23 21 O 0.000000 22 H 3.888433 0.000000 23 H 4.513781 2.269042 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670806 0.757353 1.428805 2 6 0 -1.122366 1.363039 0.127935 3 6 0 -2.028100 0.726654 -0.677550 4 6 0 -2.035383 -0.704313 -0.688168 5 6 0 -1.137604 -1.363155 0.107249 6 6 0 -0.669828 -0.784037 1.414382 7 1 0 0.325953 1.152802 1.714593 8 1 0 -0.941292 2.435135 0.038113 9 1 0 -2.606508 1.259988 -1.424874 10 1 0 -2.620128 -1.220156 -1.442944 11 1 0 -0.966948 -2.434962 -0.002255 12 1 0 0.332140 -1.186641 1.675596 13 6 0 2.375735 0.001514 0.334200 14 6 0 0.644341 -0.687812 -1.016519 15 6 0 0.636811 0.690570 -1.009202 16 1 0 3.404207 0.003702 -0.051450 17 1 0 0.303720 -1.428831 -1.710095 18 1 0 0.298748 1.438759 -1.697120 19 1 0 2.279229 -0.000993 1.427754 20 8 0 1.686566 -1.163409 -0.195809 21 8 0 1.682901 1.166480 -0.189814 22 1 0 -1.367806 1.113358 2.220637 23 1 0 -1.353844 -1.155617 2.210241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9050817 1.0978477 1.0187762 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4967867158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003519 0.001490 0.001376 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.815369690736E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001597864 -0.000336086 0.002067386 2 6 0.006475375 -0.004145574 0.018470375 3 6 0.000122222 0.000712832 -0.000012867 4 6 0.000659328 -0.000216712 -0.000068815 5 6 -0.000937293 0.008240076 0.017893802 6 6 -0.000956086 -0.000771159 0.001982966 7 1 0.000359038 0.001045715 -0.000063295 8 1 -0.000092727 0.000020186 0.000274841 9 1 0.000093609 0.000010582 -0.000051079 10 1 0.000057655 0.000076827 -0.000059667 11 1 -0.000075127 -0.000002486 0.000394476 12 1 0.001367437 -0.000442871 0.000412151 13 6 -0.000979970 -0.000776844 0.000479576 14 6 0.003051281 -0.007991167 -0.017280913 15 6 -0.006083734 0.004293006 -0.019013439 16 1 0.000434933 0.000207091 -0.000073772 17 1 -0.000703826 0.000453080 -0.000180604 18 1 0.000097804 -0.000259680 -0.000332077 19 1 0.000133486 0.000181199 0.000025045 20 8 -0.001409180 0.000524494 -0.001698060 21 8 -0.000155550 -0.000919479 -0.001367964 22 1 0.000017930 0.000012413 -0.000835733 23 1 0.000121258 0.000084557 -0.000962333 ------------------------------------------------------------------- Cartesian Forces: Max 0.019013439 RMS 0.004826927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019250913 RMS 0.002403244 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -2.31D-04 DEPred=-1.90D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 3.5003D+00 5.9301D-01 Trust test= 1.21D+00 RLast= 1.98D-01 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00367 0.01446 0.01738 0.02095 0.02179 Eigenvalues --- 0.02232 0.02249 0.02301 0.02399 0.02502 Eigenvalues --- 0.02954 0.03039 0.03534 0.04843 0.05041 Eigenvalues --- 0.05915 0.06645 0.06928 0.07114 0.07650 Eigenvalues --- 0.07827 0.08589 0.08748 0.10018 0.11004 Eigenvalues --- 0.11634 0.12228 0.13977 0.14428 0.15194 Eigenvalues --- 0.15401 0.15696 0.15857 0.17982 0.19960 Eigenvalues --- 0.20663 0.21177 0.21512 0.27906 0.29550 Eigenvalues --- 0.31649 0.32032 0.32452 0.33498 0.33716 Eigenvalues --- 0.33720 0.33781 0.33936 0.34699 0.34775 Eigenvalues --- 0.36321 0.36860 0.37241 0.37902 0.39963 Eigenvalues --- 0.41294 0.45470 0.46318 0.46743 0.50460 Eigenvalues --- 0.562911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-6.51718362D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52179 -0.36661 -0.41553 0.26035 Iteration 1 RMS(Cart)= 0.00773051 RMS(Int)= 0.00007493 Iteration 2 RMS(Cart)= 0.00007478 RMS(Int)= 0.00004966 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004966 Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84278 0.00072 0.00014 0.00193 0.00209 2.84487 R2 2.91293 -0.00051 -0.00110 -0.00109 -0.00224 2.91069 R3 2.09716 0.00031 -0.00107 -0.00005 -0.00116 2.09599 R4 2.10393 -0.00079 -0.00159 -0.00168 -0.00326 2.10066 R5 2.58703 0.00081 0.00105 0.00139 0.00244 2.58947 R6 2.06166 -0.00011 0.00029 -0.00031 -0.00001 2.06165 R7 4.15740 0.01914 0.00000 0.00000 0.00000 4.15740 R8 2.70425 0.00016 -0.00067 0.00016 -0.00052 2.70373 R9 2.05059 0.00010 -0.00059 0.00054 -0.00005 2.05053 R10 2.58607 0.00076 0.00051 0.00212 0.00262 2.58870 R11 2.05077 0.00010 -0.00059 0.00064 0.00005 2.05082 R12 2.84263 0.00060 -0.00025 0.00190 0.00164 2.84428 R13 2.06135 -0.00004 0.00030 -0.00012 0.00018 2.06153 R14 4.18064 0.01925 0.00000 0.00000 0.00000 4.18064 R15 2.09943 -0.00040 -0.00319 0.00089 -0.00231 2.09713 R16 2.10375 -0.00091 -0.00230 -0.00174 -0.00403 2.09972 R17 4.41899 0.00168 0.02923 0.00720 0.03644 4.45543 R18 4.36570 0.00162 0.02899 0.00851 0.03748 4.40318 R19 2.07568 -0.00011 -0.00065 -0.00026 -0.00091 2.07477 R20 2.07455 -0.00012 0.00070 -0.00063 0.00007 2.07463 R21 2.74688 0.00042 0.00189 -0.00041 0.00148 2.74836 R22 2.74613 0.00013 0.00047 -0.00073 -0.00021 2.74592 R23 2.60484 -0.00053 0.00075 -0.00098 -0.00022 2.60462 R24 2.02314 0.00029 0.00096 0.00023 0.00120 2.02433 R25 2.66310 0.00145 0.00029 0.00192 0.00215 2.66525 R26 2.02413 0.00022 -0.00005 0.00047 0.00041 2.02454 R27 2.66725 0.00039 -0.00046 0.00166 0.00128 2.66853 A1 1.97655 -0.00004 -0.00025 0.00025 0.00002 1.97656 A2 1.92711 0.00072 0.00239 -0.00214 0.00023 1.92734 A3 1.87377 -0.00047 -0.00023 0.00148 0.00125 1.87502 A4 1.93709 -0.00071 -0.00077 -0.00330 -0.00405 1.93304 A5 1.90371 0.00047 0.00109 0.00257 0.00367 1.90738 A6 1.83920 0.00004 -0.00245 0.00150 -0.00092 1.83828 A7 2.11792 -0.00012 -0.00175 0.00106 -0.00069 2.11723 A8 2.00097 -0.00011 0.00046 -0.00150 -0.00106 1.99991 A9 2.11551 0.00024 0.00011 0.00034 0.00044 2.11595 A10 2.06300 0.00002 0.00035 -0.00008 0.00027 2.06328 A11 2.12869 -0.00001 -0.00006 -0.00011 -0.00017 2.12852 A12 2.07562 -0.00002 -0.00008 0.00008 0.00000 2.07562 A13 2.06436 0.00000 0.00002 -0.00004 -0.00002 2.06434 A14 2.07512 0.00000 0.00004 -0.00014 -0.00010 2.07502 A15 2.12810 0.00000 0.00003 -0.00002 0.00001 2.12811 A16 2.12202 -0.00031 -0.00232 0.00103 -0.00128 2.12073 A17 2.11453 0.00030 0.00054 0.00053 0.00105 2.11557 A18 2.00078 -0.00001 0.00019 -0.00119 -0.00103 1.99975 A19 1.97458 0.00040 0.00103 0.00018 0.00122 1.97580 A20 1.93986 -0.00069 -0.00218 -0.00428 -0.00644 1.93342 A21 1.90359 0.00047 0.00256 0.00214 0.00473 1.90832 A22 1.92330 0.00035 -0.00021 0.00047 0.00027 1.92358 A23 1.87721 -0.00060 0.00068 0.00048 0.00113 1.87834 A24 1.83910 0.00004 -0.00202 0.00129 -0.00071 1.83839 A25 1.88973 0.00404 -0.00185 0.00409 0.00215 1.89187 A26 1.91202 0.00372 -0.00623 0.00449 -0.00184 1.91019 A27 2.01757 0.00024 0.00110 0.00292 0.00405 2.02161 A28 1.89390 0.00000 -0.00241 -0.00110 -0.00358 1.89031 A29 1.89464 -0.00026 -0.00084 -0.00196 -0.00284 1.89180 A30 1.89621 -0.00017 0.00028 0.00049 0.00073 1.89694 A31 1.89560 0.00015 0.00168 0.00063 0.00223 1.89782 A32 1.85974 0.00004 0.00011 -0.00131 -0.00096 1.85877 A33 2.33760 0.00087 0.00052 0.00408 0.00453 2.34212 A34 1.91604 -0.00017 0.00030 -0.00089 -0.00060 1.91544 A35 1.95950 -0.00071 -0.00385 -0.00405 -0.00798 1.95152 A36 2.34173 0.00024 0.00024 0.00132 0.00143 2.34316 A37 1.91368 0.00034 0.00029 -0.00042 0.00001 1.91369 A38 1.95113 -0.00046 -0.00260 -0.00180 -0.00448 1.94665 A39 1.56145 -0.00070 -0.01499 -0.00260 -0.01759 1.54386 A40 1.61237 0.00076 -0.00182 -0.00608 -0.00799 1.60438 A41 1.86766 -0.00022 -0.00097 0.00142 0.00055 1.86821 A42 1.54910 -0.00076 -0.01171 -0.00241 -0.01415 1.53495 A43 1.61154 0.00055 -0.00485 -0.00504 -0.00991 1.60164 A44 1.86752 0.00001 -0.00055 0.00132 0.00096 1.86848 D1 0.53445 -0.00006 0.00141 -0.00146 -0.00003 0.53442 D2 -2.93398 0.00003 -0.00241 -0.00175 -0.00414 -2.93812 D3 2.71886 -0.00045 0.00215 -0.00734 -0.00521 2.71366 D4 -0.74956 -0.00036 -0.00166 -0.00763 -0.00931 -0.75888 D5 -1.56798 -0.00030 0.00035 -0.00584 -0.00549 -1.57347 D6 1.24678 -0.00021 -0.00346 -0.00613 -0.00960 1.23718 D7 -0.01273 0.00014 0.00151 -0.00103 0.00047 -0.01226 D8 2.16191 0.00037 0.00036 -0.00363 -0.00328 2.15862 D9 -2.10107 0.00031 -0.00180 -0.00323 -0.00502 -2.10610 D10 -2.19176 -0.00023 -0.00090 0.00424 0.00334 -2.18842 D11 -0.01712 0.00000 -0.00206 0.00163 -0.00041 -0.01753 D12 2.00308 -0.00006 -0.00421 0.00204 -0.00215 2.00093 D13 2.07260 -0.00016 0.00183 0.00277 0.00460 2.07720 D14 -2.03594 0.00007 0.00068 0.00017 0.00085 -2.03509 D15 -0.01574 0.00001 -0.00148 0.00057 -0.00089 -0.01663 D16 -0.76530 -0.00086 0.00270 0.00396 0.00669 -0.75861 D17 1.44135 -0.00090 0.00369 0.00021 0.00388 1.44523 D18 -2.78342 -0.00068 0.00319 0.00243 0.00562 -2.77780 D19 -0.55289 -0.00002 -0.00245 0.00247 0.00000 -0.55288 D20 2.78138 0.00002 -0.00371 0.00311 -0.00062 2.78076 D21 2.93687 -0.00005 0.00157 0.00311 0.00468 2.94155 D22 -0.01205 0.00000 0.00030 0.00375 0.00406 -0.00799 D23 0.00047 0.00003 -0.00003 -0.00038 -0.00042 0.00005 D24 -2.95595 0.00000 -0.00061 0.00084 0.00023 -2.95572 D25 2.95537 -0.00002 0.00119 -0.00102 0.00016 2.95554 D26 -0.00105 -0.00004 0.00061 0.00020 0.00081 -0.00023 D27 0.54603 -0.00005 0.00311 -0.00252 0.00061 0.54664 D28 -2.93348 -0.00014 -0.00268 -0.00142 -0.00409 -2.93757 D29 -2.78665 -0.00002 0.00372 -0.00380 -0.00007 -2.78673 D30 0.01702 -0.00011 -0.00207 -0.00270 -0.00477 0.01225 D31 -0.51396 -0.00011 -0.00392 0.00311 -0.00082 -0.51478 D32 -2.69757 0.00022 -0.00172 0.00826 0.00656 -2.69101 D33 1.58945 0.00032 0.00038 0.00623 0.00665 1.59610 D34 2.94507 -0.00009 0.00143 0.00180 0.00320 2.94827 D35 0.76145 0.00024 0.00363 0.00695 0.01058 0.77203 D36 -1.23471 0.00034 0.00573 0.00492 0.01067 -1.22404 D37 -1.43059 0.00094 -0.00408 -0.00238 -0.00631 -1.43689 D38 0.77271 0.00122 -0.00433 -0.00496 -0.00926 0.76345 D39 2.79296 0.00071 -0.00481 -0.00347 -0.00819 2.78476 D40 -1.82880 0.00006 0.00522 -0.00563 -0.00057 -1.82936 D41 0.03812 0.00004 0.00441 -0.00434 0.00018 0.03831 D42 1.81303 0.00070 0.00911 0.00358 0.01275 1.82578 D43 -0.05450 0.00095 0.01032 0.00228 0.01273 -0.04177 D44 2.65093 -0.00018 -0.01646 0.00343 -0.01304 2.63789 D45 -2.02084 0.00040 -0.02307 -0.00372 -0.02679 -2.04763 D46 0.44430 -0.00036 -0.01641 0.00019 -0.01618 0.42812 D47 2.05572 0.00022 -0.02302 -0.00696 -0.02993 2.02579 D48 -1.59512 -0.00047 -0.01857 -0.00009 -0.01864 -1.61376 D49 0.01630 0.00011 -0.02519 -0.00724 -0.03239 -0.01609 D50 -2.65141 -0.00006 0.01004 -0.00122 0.00888 -2.64253 D51 2.02500 -0.00040 0.01877 0.00480 0.02358 2.04859 D52 -0.44469 0.00016 0.01197 0.00153 0.01351 -0.43118 D53 -2.05147 -0.00018 0.02069 0.00756 0.02822 -2.02325 D54 1.59513 0.00006 0.01320 0.00173 0.01498 1.61011 D55 -0.01164 -0.00029 0.02192 0.00776 0.02968 0.01804 D56 -0.01376 0.00022 -0.00180 0.00163 -0.00019 -0.01395 D57 -2.69604 -0.00001 0.00483 0.00480 0.00962 -2.68642 D58 2.69028 -0.00007 -0.01214 -0.00230 -0.01446 2.67582 D59 0.00799 -0.00030 -0.00551 0.00087 -0.00464 0.00335 D60 1.55855 -0.00040 0.00298 -0.00046 0.00255 1.56110 D61 -0.01519 0.00011 0.01933 0.00406 0.02338 0.00819 D62 -1.91907 -0.00022 -0.00392 -0.00145 -0.00535 -1.92442 D63 2.79037 0.00029 0.01243 0.00308 0.01549 2.80586 D64 -1.55799 0.00099 0.00321 -0.00144 0.00174 -1.55625 D65 0.00256 0.00036 -0.01058 -0.00546 -0.01606 -0.01350 D66 1.93313 0.00067 0.00767 0.00017 0.00778 1.94091 D67 -2.78950 0.00004 -0.00613 -0.00385 -0.01002 -2.79952 Item Value Threshold Converged? Maximum Force 0.001725 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.031519 0.001800 NO RMS Displacement 0.007747 0.001200 NO Predicted change in Energy=-7.646171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371979 -0.391160 -1.277569 2 6 0 0.025288 -0.279043 -1.826588 3 6 0 0.741474 0.884208 -1.718835 4 6 0 0.026130 2.123163 -1.736759 5 6 0 -1.337561 2.083446 -1.860597 6 6 0 -2.144892 0.940856 -1.305519 7 1 0 -1.935215 -1.183690 -1.811310 8 1 0 0.521301 -1.234410 -2.004000 9 1 0 1.823563 0.901794 -1.797602 10 1 0 0.584085 3.049465 -1.828486 11 1 0 -1.912902 2.986711 -2.068415 12 1 0 -3.094742 0.833079 -1.869185 13 6 0 -2.826108 -0.408243 -4.266852 14 6 0 -1.300318 1.282941 -3.922653 15 6 0 -0.606857 0.091987 -3.900890 16 1 0 -3.191167 -0.635606 -5.277036 17 1 0 -1.037234 2.296189 -4.149921 18 1 0 0.404919 -0.188013 -4.114619 19 1 0 -3.456190 -0.760945 -3.439893 20 8 0 -2.669421 1.033042 -4.151357 21 8 0 -1.498758 -0.980803 -4.119372 22 1 0 -1.289602 -0.745851 -0.227278 23 1 0 -2.446274 1.213156 -0.271296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505439 0.000000 3 C 2.507580 1.370286 0.000000 4 C 2.913311 2.403885 1.430751 0.000000 5 C 2.542593 2.727612 2.404299 1.369879 0.000000 6 C 1.540273 2.543491 2.916358 2.509413 1.505127 7 H 1.109152 2.159211 3.383699 3.845479 3.321716 8 H 2.196197 1.090977 2.149031 3.404395 3.805798 9 H 3.486209 2.151513 1.085095 2.173985 3.375349 10 H 3.995946 3.375088 2.173737 1.085247 2.151033 11 H 3.511131 3.805287 3.404179 2.148385 1.090913 12 H 2.194694 3.312585 3.839502 3.379601 2.156659 13 C 3.324243 3.755269 4.570608 4.576533 3.770193 14 C 3.131168 2.930957 3.030629 2.691388 2.212300 15 C 2.775006 2.200000 2.684581 3.034767 2.943236 16 H 4.400560 4.730572 5.516909 5.522261 4.743538 17 H 3.947695 3.627485 3.326811 2.642732 2.318719 18 H 3.353727 2.321097 2.646263 3.337549 3.643677 19 H 3.025941 3.867256 4.825862 4.831697 3.882438 20 O 3.459821 3.793096 4.192078 3.779504 2.850401 21 O 2.905098 2.841134 3.776173 4.199611 3.810207 22 H 1.111622 2.122413 3.001184 3.498703 3.267255 23 H 2.177274 3.279361 3.516434 3.014710 2.124271 6 7 8 9 10 6 C 0.000000 7 H 2.193965 0.000000 8 H 3.511159 2.464584 0.000000 9 H 3.999038 4.298586 2.510349 0.000000 10 H 3.488128 4.926131 4.287928 2.479869 0.000000 11 H 2.195758 4.178378 4.873125 4.287352 2.509272 12 H 1.109753 2.327060 4.167547 4.919306 4.295089 13 C 3.324698 2.724829 4.124099 5.425204 5.434224 14 C 2.771230 3.308343 3.651928 3.797334 3.325224 15 C 3.134020 2.785361 2.574930 3.314596 3.802614 16 H 4.399190 3.726804 4.985353 6.294249 6.302758 17 H 3.339829 4.287776 4.415782 3.957512 2.930044 18 H 3.958147 3.431157 2.358645 2.927251 3.967337 19 H 3.028396 2.268118 4.255160 5.773873 5.782704 20 O 2.895242 3.305870 4.464660 5.073884 4.477387 21 O 3.468146 2.357713 2.935942 4.469072 5.082268 22 H 2.176948 1.765694 2.583563 3.856481 4.525372 23 H 1.111123 2.894424 4.218926 4.545114 3.870393 11 12 13 14 15 11 H 0.000000 12 H 2.464664 0.000000 13 C 4.146418 2.713273 0.000000 14 C 2.591580 2.763886 2.303609 0.000000 15 C 3.666489 3.296455 2.304178 1.378308 0.000000 16 H 5.005036 3.712112 1.097922 3.015043 3.016923 17 H 2.361415 3.402321 3.244641 1.071231 2.259589 18 H 4.431491 4.281616 3.242100 2.260175 1.071341 19 H 4.278739 2.266865 1.097844 3.009702 3.009769 20 O 2.954283 2.330063 1.454370 1.410390 2.280897 21 O 4.485433 3.301617 1.453077 2.280924 1.412126 22 H 4.208361 2.906442 4.335088 4.215674 3.829300 23 H 2.580624 1.765848 4.328704 3.827596 4.220714 16 17 18 19 20 16 H 0.000000 17 H 3.808574 0.000000 18 H 3.805705 2.872683 0.000000 19 H 1.860387 3.962518 3.961271 0.000000 20 O 2.079364 2.063874 3.308156 2.084124 0.000000 21 O 2.079326 3.309473 2.062165 2.083644 2.329602 22 H 5.397050 4.970394 4.277149 3.874948 4.524020 23 H 5.387969 4.266390 4.986352 3.867429 3.890644 21 22 23 21 O 0.000000 22 H 3.904785 0.000000 23 H 4.529783 2.275419 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678167 0.750770 1.435443 2 6 0 -1.119364 1.363683 0.133127 3 6 0 -2.021727 0.731681 -0.681735 4 6 0 -2.032105 -0.698937 -0.698235 5 6 0 -1.139969 -1.363662 0.101015 6 6 0 -0.680714 -0.789356 1.414280 7 1 0 0.319271 1.138201 1.727392 8 1 0 -0.938367 2.436476 0.051981 9 1 0 -2.594280 1.269324 -1.430436 10 1 0 -2.612717 -1.210309 -1.459254 11 1 0 -0.972974 -2.436152 -0.008393 12 1 0 0.320692 -1.188334 1.678008 13 6 0 2.369662 -0.008543 0.346969 14 6 0 0.639960 -0.677603 -1.019451 15 6 0 0.643231 0.700617 -1.004239 16 1 0 3.404771 -0.010123 -0.019064 17 1 0 0.298753 -1.415887 -1.716623 18 1 0 0.315511 1.456614 -1.688957 19 1 0 2.248096 -0.019491 1.438007 20 8 0 1.686520 -1.165567 -0.209633 21 8 0 1.696720 1.163893 -0.185926 22 1 0 -1.374712 1.108243 2.224582 23 1 0 -1.364806 -1.167064 2.204185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998845 1.0960391 1.0186446 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3540394293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002843 0.001535 0.001154 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.825461484897E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600682 -0.000352110 0.001011068 2 6 0.006499784 -0.003242505 0.018483117 3 6 -0.000591251 -0.000139601 -0.000034685 4 6 -0.000500072 -0.000450956 -0.000096702 5 6 0.000251783 0.007639645 0.018188416 6 6 -0.000579536 -0.000245556 0.000688562 7 1 0.000425089 0.000530615 -0.000306784 8 1 -0.000087494 0.000156867 0.000156024 9 1 0.000058199 -0.000054980 -0.000035710 10 1 -0.000034143 0.000075626 -0.000014544 11 1 0.000115937 -0.000174476 0.000154589 12 1 0.000608102 -0.000013000 0.000000183 13 6 -0.000353285 0.000075129 -0.000089150 14 6 0.001472411 -0.007295723 -0.018054740 15 6 -0.006032857 0.003842482 -0.018444912 16 1 0.000089193 0.000002626 -0.000151923 17 1 -0.000294400 0.000125171 -0.000123692 18 1 0.000123405 -0.000098958 0.000019025 19 1 0.000167532 0.000100743 -0.000107423 20 8 -0.000936093 -0.000067680 -0.000720510 21 8 -0.000084593 -0.000605433 -0.000447541 22 1 0.000149143 -0.000014749 -0.000075424 23 1 0.000133830 0.000206820 0.000002758 ------------------------------------------------------------------- Cartesian Forces: Max 0.018483117 RMS 0.004759548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018883452 RMS 0.002336686 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -1.01D-04 DEPred=-7.65D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 3.5003D+00 3.3950D-01 Trust test= 1.32D+00 RLast= 1.13D-01 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00420 0.01417 0.01718 0.02092 0.02179 Eigenvalues --- 0.02207 0.02240 0.02253 0.02306 0.02444 Eigenvalues --- 0.02944 0.03008 0.03536 0.04714 0.05015 Eigenvalues --- 0.05816 0.06652 0.06732 0.07122 0.07539 Eigenvalues --- 0.07828 0.08568 0.08661 0.09053 0.11017 Eigenvalues --- 0.11614 0.12094 0.13919 0.14761 0.15164 Eigenvalues --- 0.15426 0.15698 0.15915 0.18010 0.19960 Eigenvalues --- 0.20662 0.21305 0.21552 0.28044 0.29519 Eigenvalues --- 0.31289 0.32085 0.32221 0.32891 0.33718 Eigenvalues --- 0.33720 0.33823 0.33909 0.34684 0.34776 Eigenvalues --- 0.36278 0.36877 0.37244 0.37591 0.39929 Eigenvalues --- 0.42165 0.45447 0.46394 0.46717 0.51598 Eigenvalues --- 0.568361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.39232837D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45664 -0.54987 -0.01999 0.17121 -0.05799 Iteration 1 RMS(Cart)= 0.00288759 RMS(Int)= 0.00003602 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00003551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003551 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84487 0.00015 0.00165 -0.00031 0.00135 2.84621 R2 2.91069 0.00004 -0.00070 0.00000 -0.00067 2.91003 R3 2.09599 0.00042 -0.00020 -0.00022 -0.00042 2.09558 R4 2.10066 -0.00006 -0.00149 0.00008 -0.00140 2.09926 R5 2.58947 -0.00051 0.00054 -0.00141 -0.00089 2.58858 R6 2.06165 -0.00020 -0.00024 -0.00040 -0.00065 2.06100 R7 4.15740 0.01888 0.00000 0.00000 0.00000 4.15740 R8 2.70373 -0.00009 -0.00023 -0.00058 -0.00082 2.70290 R9 2.05053 0.00006 0.00007 0.00013 0.00019 2.05073 R10 2.58870 -0.00058 0.00078 -0.00203 -0.00126 2.58744 R11 2.05082 0.00005 0.00012 0.00003 0.00015 2.05097 R12 2.84428 0.00009 0.00149 -0.00057 0.00093 2.84521 R13 2.06153 -0.00024 -0.00014 -0.00058 -0.00072 2.06081 R14 4.18064 0.01875 0.00000 0.00000 0.00000 4.18064 R15 2.09713 0.00054 -0.00031 -0.00046 -0.00077 2.09636 R16 2.09972 0.00002 -0.00170 0.00039 -0.00131 2.09841 R17 4.45543 0.00123 0.00189 0.00565 0.00752 4.46295 R18 4.40318 0.00139 0.00203 0.00694 0.00897 4.41216 R19 2.07477 0.00011 -0.00026 0.00047 0.00021 2.07499 R20 2.07463 -0.00021 -0.00039 -0.00037 -0.00076 2.07387 R21 2.74836 0.00003 0.00006 0.00009 0.00015 2.74851 R22 2.74592 0.00029 -0.00024 0.00110 0.00085 2.74677 R23 2.60462 -0.00032 -0.00052 0.00003 -0.00050 2.60412 R24 2.02433 0.00007 0.00033 0.00012 0.00045 2.02478 R25 2.66525 0.00036 0.00165 0.00095 0.00261 2.66786 R26 2.02454 0.00014 0.00024 0.00031 0.00054 2.02508 R27 2.66853 0.00010 0.00083 0.00005 0.00087 2.66940 A1 1.97656 0.00002 -0.00019 -0.00014 -0.00034 1.97623 A2 1.92734 0.00064 -0.00096 -0.00104 -0.00206 1.92528 A3 1.87502 -0.00056 0.00064 -0.00043 0.00022 1.87524 A4 1.93304 -0.00059 -0.00193 -0.00070 -0.00255 1.93049 A5 1.90738 0.00044 0.00202 0.00100 0.00300 1.91038 A6 1.83828 0.00005 0.00062 0.00147 0.00208 1.84036 A7 2.11723 -0.00019 0.00017 -0.00061 -0.00042 2.11681 A8 1.99991 0.00003 -0.00099 0.00016 -0.00083 1.99908 A9 2.11595 0.00015 0.00022 0.00021 0.00042 2.11637 A10 2.06328 0.00012 0.00009 0.00038 0.00047 2.06374 A11 2.12852 -0.00012 -0.00004 -0.00061 -0.00065 2.12787 A12 2.07562 -0.00001 -0.00008 0.00023 0.00015 2.07577 A13 2.06434 0.00016 -0.00002 0.00051 0.00049 2.06483 A14 2.07502 -0.00002 -0.00016 0.00048 0.00033 2.07535 A15 2.12811 -0.00015 0.00005 -0.00072 -0.00068 2.12743 A16 2.12073 -0.00012 -0.00002 -0.00049 -0.00050 2.12024 A17 2.11557 0.00011 0.00049 -0.00015 0.00033 2.11590 A18 1.99975 0.00001 -0.00093 0.00018 -0.00076 1.99899 A19 1.97580 -0.00006 0.00020 0.00020 0.00038 1.97618 A20 1.93342 -0.00062 -0.00302 -0.00054 -0.00347 1.92995 A21 1.90832 0.00044 0.00220 0.00086 0.00304 1.91136 A22 1.92358 0.00077 -0.00010 -0.00124 -0.00141 1.92216 A23 1.87834 -0.00055 0.00011 -0.00071 -0.00059 1.87775 A24 1.83839 0.00002 0.00082 0.00154 0.00235 1.84074 A25 1.89187 0.00366 0.00412 0.00182 0.00595 1.89782 A26 1.91019 0.00371 0.00287 0.00228 0.00515 1.91533 A27 2.02161 0.00009 0.00231 -0.00011 0.00222 2.02383 A28 1.89031 -0.00001 -0.00112 0.00023 -0.00094 1.88937 A29 1.89180 0.00000 -0.00137 -0.00010 -0.00151 1.89029 A30 1.89694 -0.00008 0.00008 -0.00031 -0.00027 1.89667 A31 1.89782 -0.00014 0.00050 -0.00026 0.00019 1.89801 A32 1.85877 0.00015 -0.00062 0.00062 0.00017 1.85895 A33 2.34212 0.00038 0.00396 0.00018 0.00409 2.34622 A34 1.91544 0.00006 -0.00063 0.00026 -0.00029 1.91514 A35 1.95152 -0.00036 -0.00423 -0.00086 -0.00508 1.94644 A36 2.34316 0.00009 0.00119 -0.00023 0.00096 2.34412 A37 1.91369 0.00020 0.00005 0.00037 0.00046 1.91415 A38 1.94665 -0.00021 -0.00164 -0.00075 -0.00241 1.94425 A39 1.54386 -0.00045 -0.00136 0.00058 -0.00079 1.54307 A40 1.60438 0.00053 -0.00311 -0.00376 -0.00686 1.59752 A41 1.86821 -0.00018 0.00023 -0.00066 -0.00028 1.86793 A42 1.53495 -0.00041 -0.00086 0.00097 0.00012 1.53507 A43 1.60164 0.00063 -0.00359 -0.00343 -0.00701 1.59462 A44 1.86848 -0.00023 0.00032 -0.00063 -0.00018 1.86830 D1 0.53442 0.00003 -0.00016 -0.00011 -0.00028 0.53413 D2 -2.93812 0.00004 -0.00204 -0.00081 -0.00287 -2.94098 D3 2.71366 -0.00023 -0.00360 -0.00195 -0.00551 2.70814 D4 -0.75888 -0.00022 -0.00548 -0.00265 -0.00810 -0.76697 D5 -1.57347 -0.00015 -0.00301 -0.00098 -0.00399 -1.57746 D6 1.23718 -0.00014 -0.00489 -0.00168 -0.00657 1.23061 D7 -0.01226 -0.00002 -0.00010 0.00028 0.00018 -0.01208 D8 2.15862 0.00048 -0.00245 -0.00163 -0.00409 2.15453 D9 -2.10610 0.00042 -0.00188 0.00045 -0.00144 -2.10754 D10 -2.18842 -0.00042 0.00284 0.00231 0.00516 -2.18326 D11 -0.01753 0.00008 0.00048 0.00041 0.00088 -0.01665 D12 2.00093 0.00002 0.00106 0.00248 0.00354 2.00447 D13 2.07720 -0.00040 0.00199 0.00034 0.00233 2.07954 D14 -2.03509 0.00009 -0.00037 -0.00156 -0.00194 -2.03703 D15 -0.01663 0.00003 0.00021 0.00051 0.00071 -0.01592 D16 -0.75861 -0.00113 0.00250 0.00114 0.00364 -0.75497 D17 1.44523 -0.00106 0.00011 -0.00032 -0.00020 1.44503 D18 -2.77780 -0.00081 0.00188 0.00135 0.00324 -2.77455 D19 -0.55288 -0.00007 0.00030 -0.00055 -0.00023 -0.55311 D20 2.78076 -0.00001 0.00053 -0.00057 -0.00004 2.78072 D21 2.94155 -0.00005 0.00253 0.00023 0.00277 2.94432 D22 -0.00799 0.00000 0.00276 0.00020 0.00296 -0.00503 D23 0.00005 0.00002 -0.00021 0.00064 0.00043 0.00048 D24 -2.95572 0.00007 0.00054 -0.00087 -0.00034 -2.95606 D25 2.95554 -0.00005 -0.00042 0.00057 0.00016 2.95570 D26 -0.00023 0.00000 0.00033 -0.00094 -0.00061 -0.00085 D27 0.54664 0.00008 -0.00015 -0.00027 -0.00043 0.54620 D28 -2.93757 0.00006 -0.00194 -0.00187 -0.00383 -2.94140 D29 -2.78673 0.00004 -0.00095 0.00143 0.00048 -2.78625 D30 0.01225 0.00002 -0.00274 -0.00017 -0.00291 0.00933 D31 -0.51478 -0.00002 0.00029 -0.00010 0.00020 -0.51458 D32 -2.69101 0.00024 0.00421 0.00142 0.00558 -2.68543 D33 1.59610 0.00011 0.00324 0.00061 0.00385 1.59995 D34 2.94827 -0.00002 0.00172 0.00145 0.00319 2.95145 D35 0.77203 0.00023 0.00564 0.00297 0.00856 0.78060 D36 -1.22404 0.00011 0.00468 0.00217 0.00683 -1.21721 D37 -1.43689 0.00097 -0.00117 -0.00027 -0.00149 -1.43838 D38 0.76345 0.00102 -0.00324 -0.00131 -0.00455 0.75889 D39 2.78476 0.00076 -0.00272 -0.00190 -0.00466 2.78010 D40 -1.82936 -0.00021 -0.00109 -0.00075 -0.00194 -1.83130 D41 0.03831 -0.00046 -0.00060 -0.00126 -0.00192 0.03639 D42 1.82578 0.00010 0.00409 -0.00011 0.00410 1.82988 D43 -0.04177 0.00031 0.00378 0.00048 0.00427 -0.03750 D44 2.63789 -0.00012 0.00228 0.00210 0.00436 2.64225 D45 -2.04763 0.00030 -0.00138 -0.00164 -0.00305 -2.05068 D46 0.42812 -0.00017 0.00009 0.00229 0.00241 0.43053 D47 2.02579 0.00025 -0.00356 -0.00145 -0.00500 2.02079 D48 -1.61376 -0.00004 -0.00020 0.00242 0.00223 -1.61153 D49 -0.01609 0.00037 -0.00386 -0.00132 -0.00518 -0.02127 D50 -2.64253 0.00026 -0.00308 -0.00082 -0.00388 -2.64641 D51 2.04859 -0.00028 0.00094 0.00245 0.00342 2.05200 D52 -0.43118 0.00028 -0.00078 -0.00120 -0.00200 -0.43318 D53 -2.02325 -0.00026 0.00324 0.00207 0.00530 -2.01795 D54 1.61011 0.00019 -0.00076 -0.00136 -0.00213 1.60798 D55 0.01804 -0.00035 0.00326 0.00191 0.00517 0.02321 D56 -0.01395 0.00007 0.00125 0.00057 0.00186 -0.01209 D57 -2.68642 -0.00011 0.00279 0.00243 0.00528 -2.68114 D58 2.67582 0.00022 -0.00258 -0.00086 -0.00344 2.67238 D59 0.00335 0.00004 -0.00104 0.00101 -0.00002 0.00333 D60 1.56110 -0.00058 0.00072 -0.00033 0.00037 1.56147 D61 0.00819 -0.00026 0.00308 0.00023 0.00330 0.01149 D62 -1.92442 -0.00028 -0.00022 -0.00120 -0.00136 -1.92578 D63 2.80586 0.00003 0.00214 -0.00064 0.00157 2.80743 D64 -1.55625 0.00044 0.00052 -0.00177 -0.00125 -1.55750 D65 -0.01350 0.00020 -0.00146 -0.00182 -0.00327 -0.01677 D66 1.94091 0.00025 0.00097 -0.00043 0.00056 1.94147 D67 -2.79952 0.00000 -0.00101 -0.00048 -0.00147 -2.80099 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.010389 0.001800 NO RMS Displacement 0.002888 0.001200 NO Predicted change in Energy=-1.755811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370936 -0.390519 -1.274099 2 6 0 0.026235 -0.278513 -1.825335 3 6 0 0.741562 0.884883 -1.719427 4 6 0 0.026224 2.123333 -1.737733 5 6 0 -1.336992 2.083967 -1.859550 6 6 0 -2.143514 0.941280 -1.302166 7 1 0 -1.934540 -1.180116 -1.811331 8 1 0 0.522313 -1.234011 -1.999731 9 1 0 1.823655 0.902391 -1.799566 10 1 0 0.583699 3.049908 -1.830534 11 1 0 -1.912748 2.987290 -2.063947 12 1 0 -3.090920 0.830599 -1.868578 13 6 0 -2.827572 -0.408491 -4.271450 14 6 0 -1.300643 1.281621 -3.920907 15 6 0 -0.608417 0.090255 -3.899275 16 1 0 -3.190965 -0.635072 -5.282533 17 1 0 -1.040767 2.296070 -4.147623 18 1 0 0.403416 -0.191535 -4.111820 19 1 0 -3.457496 -0.760346 -3.444544 20 8 0 -2.670244 1.032826 -4.156258 21 8 0 -1.500099 -0.981983 -4.124251 22 1 0 -1.287589 -0.747922 -0.225592 23 1 0 -2.446122 1.216358 -0.269783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506152 0.000000 3 C 2.507512 1.369817 0.000000 4 C 2.913153 2.403443 1.430315 0.000000 5 C 2.543027 2.727796 2.403710 1.369214 0.000000 6 C 1.539919 2.543504 2.915639 2.508930 1.505620 7 H 1.108932 2.158175 3.381447 3.842237 3.318679 8 H 2.195999 1.090635 2.148570 3.403896 3.806002 9 H 3.486136 2.150795 1.085198 2.173771 3.374820 10 H 3.995843 3.374786 2.173614 1.085326 2.150102 11 H 3.510984 3.805531 3.403553 2.147662 1.090534 12 H 2.191547 3.308876 3.835767 3.377110 2.155755 13 C 3.332600 3.760929 4.574314 4.579738 3.775108 14 C 3.131547 2.930196 3.028946 2.689852 2.212300 15 C 2.775630 2.200000 2.684327 3.034541 2.943839 16 H 4.409065 4.736004 5.520032 5.524917 4.748390 17 H 3.947646 3.627671 3.326301 2.641188 2.316897 18 H 3.352697 2.319018 2.645102 3.337241 3.644126 19 H 3.033370 3.871742 4.828550 4.833747 3.885726 20 O 3.467125 3.797870 4.195290 3.782778 2.856104 21 O 2.913740 2.847733 3.780663 4.203346 3.815171 22 H 1.110879 2.122653 3.002507 3.500968 3.269841 23 H 2.178699 3.281300 3.517481 3.014958 2.123741 6 7 8 9 10 6 C 0.000000 7 H 2.191629 0.000000 8 H 3.510715 2.464655 0.000000 9 H 3.998418 4.296627 2.509536 0.000000 10 H 3.487575 4.922906 4.287699 2.479976 0.000000 11 H 2.195386 4.175112 4.873708 4.286888 2.508118 12 H 1.109347 2.320230 4.163565 4.915584 4.292972 13 C 3.332636 2.728570 4.130850 5.427940 5.436485 14 C 2.772015 3.303375 3.652738 3.795411 3.323739 15 C 3.134603 2.780639 2.576916 3.314109 3.802680 16 H 4.407421 3.731611 4.992390 6.296131 6.304242 17 H 3.338882 4.282635 4.417933 3.957351 2.928491 18 H 3.957812 3.425723 2.358350 2.925794 3.967836 19 H 3.035105 2.272221 4.260367 5.775916 5.783972 20 O 2.903733 3.307122 4.470077 5.076036 4.479482 21 O 3.475210 2.361693 2.944020 4.472401 5.085224 22 H 2.178308 1.766325 2.580620 3.857560 4.527812 23 H 1.110430 2.895026 4.220028 4.546406 3.870099 11 12 13 14 15 11 H 0.000000 12 H 2.465274 0.000000 13 C 4.152264 2.716338 0.000000 14 C 2.594663 2.760538 2.304533 0.000000 15 C 3.669131 3.291605 2.304758 1.378042 0.000000 16 H 5.011450 3.716623 1.098036 3.016795 3.018122 17 H 2.362168 3.397761 3.243865 1.071468 2.261466 18 H 4.434335 4.276363 3.242196 2.260632 1.071628 19 H 4.282181 2.269175 1.097442 3.008083 3.007915 20 O 2.961671 2.334812 1.454447 1.411771 2.281582 21 O 4.491131 3.302155 1.453528 2.281455 1.412588 22 H 4.209773 2.905707 4.342319 4.215990 3.828807 23 H 2.576764 1.766557 4.335779 3.827152 4.221194 16 17 18 19 20 16 H 0.000000 17 H 3.808276 0.000000 18 H 3.806162 2.876652 0.000000 19 H 1.861434 3.959366 3.959222 0.000000 20 O 2.078829 2.061809 3.308840 2.083691 0.000000 21 O 2.078700 3.310161 2.061148 2.083873 2.330176 22 H 5.404464 4.970829 4.274557 3.882049 4.531329 23 H 5.395392 4.263619 4.986309 3.874190 3.897257 21 22 23 21 O 0.000000 22 H 3.911456 0.000000 23 H 4.537025 2.280909 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683937 0.751307 1.435840 2 6 0 -1.121544 1.363826 0.131304 3 6 0 -2.021026 0.731033 -0.685338 4 6 0 -2.031052 -0.699156 -0.701424 5 6 0 -1.141973 -1.363717 0.100226 6 6 0 -0.686621 -0.788469 1.415002 7 1 0 0.314884 1.136008 1.725824 8 1 0 -0.942556 2.436752 0.052075 9 1 0 -2.591456 1.268518 -1.435920 10 1 0 -2.609681 -1.211236 -1.463590 11 1 0 -0.977226 -2.436487 -0.006021 12 1 0 0.316022 -1.183727 1.677926 13 6 0 2.373041 -0.009258 0.348343 14 6 0 0.640217 -0.677077 -1.016285 15 6 0 0.644541 0.700870 -1.000700 16 1 0 3.408085 -0.010887 -0.018211 17 1 0 0.300929 -1.418242 -1.711699 18 1 0 0.317562 1.458235 -1.684710 19 1 0 2.249611 -0.020459 1.438765 20 8 0 1.690411 -1.166120 -0.209424 21 8 0 1.701407 1.163911 -0.185817 22 1 0 -1.379834 1.111927 2.223071 23 1 0 -1.370756 -1.168873 2.202599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999482 1.0938736 1.0166738 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2452918450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 0.000684 0.000045 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.828304152105E-02 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172547 -0.000275356 0.000354388 2 6 0.005931214 -0.003524243 0.018889264 3 6 -0.000027304 -0.000135282 -0.000094076 4 6 0.000006062 0.000026334 -0.000021892 5 6 -0.000372483 0.007313934 0.018486897 6 6 -0.000393719 -0.000087257 0.000143552 7 1 0.000329096 0.000224546 -0.000211747 8 1 -0.000015984 0.000025500 0.000011941 9 1 0.000078185 -0.000010309 -0.000020809 10 1 0.000042640 0.000073588 -0.000023410 11 1 0.000007737 -0.000040914 -0.000046679 12 1 0.000201489 0.000130345 0.000029520 13 6 0.000027008 0.000261787 -0.000294021 14 6 0.000433521 -0.007128537 -0.018457020 15 6 -0.005982306 0.003556143 -0.018702099 16 1 -0.000023453 -0.000053567 -0.000042560 17 1 -0.000015377 -0.000037048 -0.000044339 18 1 0.000067968 0.000011165 0.000065177 19 1 0.000048810 -0.000017313 -0.000058882 20 8 -0.000141006 -0.000324996 -0.000304281 21 8 -0.000178963 -0.000085913 -0.000073439 22 1 0.000072791 0.000008919 0.000159406 23 1 0.000076624 0.000088475 0.000255110 ------------------------------------------------------------------- Cartesian Forces: Max 0.018889264 RMS 0.004801791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018953364 RMS 0.002334420 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.84D-05 DEPred=-1.76D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 3.5003D+00 1.0590D-01 Trust test= 1.62D+00 RLast= 3.53D-02 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00435 0.01384 0.01674 0.01855 0.02151 Eigenvalues --- 0.02180 0.02235 0.02255 0.02305 0.02439 Eigenvalues --- 0.02910 0.02989 0.03512 0.04490 0.04974 Eigenvalues --- 0.05542 0.06129 0.06680 0.07101 0.07214 Eigenvalues --- 0.07832 0.07989 0.08576 0.08749 0.11176 Eigenvalues --- 0.11715 0.12290 0.13913 0.14743 0.15150 Eigenvalues --- 0.15480 0.15708 0.15854 0.18234 0.19987 Eigenvalues --- 0.20663 0.21345 0.21493 0.27973 0.29662 Eigenvalues --- 0.31511 0.31993 0.32405 0.33028 0.33718 Eigenvalues --- 0.33720 0.33904 0.33945 0.34676 0.34814 Eigenvalues --- 0.36421 0.37130 0.37239 0.38712 0.40208 Eigenvalues --- 0.41982 0.45474 0.45900 0.46808 0.52169 Eigenvalues --- 0.568551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.77527913D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62015 -0.63144 -0.08871 0.12392 -0.02392 Iteration 1 RMS(Cart)= 0.00358355 RMS(Int)= 0.00000904 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000776 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84621 -0.00004 0.00053 0.00047 0.00099 2.84721 R2 2.91003 0.00021 -0.00038 0.00056 0.00019 2.91022 R3 2.09558 0.00047 -0.00038 -0.00002 -0.00039 2.09518 R4 2.09926 0.00015 -0.00062 0.00026 -0.00036 2.09890 R5 2.58858 0.00001 -0.00054 0.00046 -0.00008 2.58850 R6 2.06100 -0.00003 -0.00040 0.00011 -0.00029 2.06071 R7 4.15740 0.01895 0.00000 0.00000 0.00000 4.15740 R8 2.70290 0.00026 -0.00028 0.00048 0.00020 2.70310 R9 2.05073 0.00008 0.00024 0.00014 0.00038 2.05111 R10 2.58744 0.00018 -0.00077 0.00099 0.00022 2.58766 R11 2.05097 0.00009 0.00020 0.00018 0.00038 2.05135 R12 2.84521 0.00001 0.00031 0.00065 0.00095 2.84616 R13 2.06081 -0.00003 -0.00046 0.00022 -0.00024 2.06057 R14 4.18064 0.01871 0.00000 0.00000 0.00000 4.18064 R15 2.09636 0.00071 -0.00045 0.00013 -0.00031 2.09605 R16 2.09841 0.00024 -0.00046 0.00044 -0.00002 2.09839 R17 4.46295 0.00112 0.00105 0.00426 0.00531 4.46826 R18 4.41216 0.00132 0.00192 0.00554 0.00746 4.41962 R19 2.07499 0.00006 0.00029 -0.00008 0.00021 2.07520 R20 2.07387 -0.00007 -0.00048 -0.00004 -0.00053 2.07334 R21 2.74851 -0.00011 0.00002 -0.00095 -0.00093 2.74758 R22 2.74677 0.00007 0.00069 -0.00081 -0.00012 2.74665 R23 2.60412 -0.00031 -0.00049 -0.00020 -0.00069 2.60343 R24 2.02478 -0.00003 0.00017 -0.00018 -0.00002 2.02477 R25 2.66786 -0.00029 0.00174 -0.00102 0.00072 2.66858 R26 2.02508 0.00005 0.00035 0.00002 0.00037 2.02545 R27 2.66940 -0.00017 0.00069 -0.00080 -0.00012 2.66929 A1 1.97623 0.00014 0.00004 0.00003 0.00007 1.97630 A2 1.92528 0.00063 -0.00190 -0.00076 -0.00267 1.92261 A3 1.87524 -0.00056 0.00012 0.00018 0.00030 1.87555 A4 1.93049 -0.00059 -0.00132 -0.00003 -0.00136 1.92913 A5 1.91038 0.00035 0.00153 -0.00006 0.00147 1.91185 A6 1.84036 0.00003 0.00176 0.00070 0.00246 1.84282 A7 2.11681 -0.00008 -0.00003 0.00041 0.00039 2.11720 A8 1.99908 0.00003 -0.00045 -0.00013 -0.00057 1.99851 A9 2.11637 0.00006 0.00042 -0.00005 0.00037 2.11674 A10 2.06374 0.00001 0.00041 -0.00014 0.00027 2.06401 A11 2.12787 -0.00002 -0.00044 0.00018 -0.00027 2.12760 A12 2.07577 0.00001 0.00007 -0.00008 -0.00002 2.07575 A13 2.06483 0.00002 0.00047 -0.00024 0.00023 2.06506 A14 2.07535 -0.00001 0.00019 -0.00024 -0.00006 2.07529 A15 2.12743 -0.00001 -0.00048 0.00027 -0.00022 2.12722 A16 2.12024 -0.00005 -0.00003 0.00035 0.00033 2.12057 A17 2.11590 0.00006 0.00028 0.00012 0.00041 2.11631 A18 1.99899 0.00001 -0.00037 -0.00012 -0.00048 1.99851 A19 1.97618 -0.00006 0.00040 -0.00030 0.00010 1.97628 A20 1.92995 -0.00059 -0.00167 0.00019 -0.00148 1.92847 A21 1.91136 0.00035 0.00140 -0.00025 0.00114 1.91250 A22 1.92216 0.00082 -0.00136 -0.00036 -0.00174 1.92043 A23 1.87775 -0.00050 -0.00048 0.00004 -0.00043 1.87732 A24 1.84074 -0.00001 0.00189 0.00076 0.00265 1.84339 A25 1.89782 0.00347 0.00357 0.00076 0.00434 1.90216 A26 1.91533 0.00353 0.00363 0.00072 0.00437 1.91970 A27 2.02383 -0.00001 0.00107 -0.00021 0.00087 2.02470 A28 1.88937 0.00002 -0.00020 0.00041 0.00021 1.88959 A29 1.89029 0.00005 -0.00073 -0.00005 -0.00079 1.88950 A30 1.89667 0.00000 -0.00019 0.00030 0.00010 1.89677 A31 1.89801 -0.00013 -0.00004 -0.00035 -0.00039 1.89763 A32 1.85895 0.00008 0.00001 -0.00009 -0.00007 1.85887 A33 2.34622 0.00010 0.00206 0.00052 0.00258 2.34879 A34 1.91514 0.00010 -0.00017 -0.00028 -0.00044 1.91470 A35 1.94644 -0.00009 -0.00241 -0.00030 -0.00272 1.94373 A36 2.34412 0.00003 0.00032 0.00020 0.00052 2.34464 A37 1.91415 0.00012 0.00027 -0.00002 0.00025 1.91440 A38 1.94425 -0.00007 -0.00108 -0.00001 -0.00109 1.94315 A39 1.54307 -0.00045 0.00141 0.00164 0.00306 1.54613 A40 1.59752 0.00068 -0.00323 -0.00272 -0.00595 1.59157 A41 1.86793 -0.00009 -0.00011 0.00033 0.00027 1.86820 A42 1.53507 -0.00039 0.00158 0.00164 0.00321 1.53828 A43 1.59462 0.00079 -0.00302 -0.00218 -0.00521 1.58941 A44 1.86830 -0.00020 -0.00008 0.00004 0.00000 1.86830 D1 0.53413 0.00004 -0.00131 0.00008 -0.00124 0.53289 D2 -2.94098 0.00009 -0.00136 0.00079 -0.00058 -2.94157 D3 2.70814 -0.00016 -0.00452 -0.00053 -0.00504 2.70310 D4 -0.76697 -0.00011 -0.00457 0.00018 -0.00439 -0.77136 D5 -1.57746 -0.00011 -0.00334 0.00000 -0.00334 -1.58080 D6 1.23061 -0.00006 -0.00340 0.00071 -0.00268 1.22793 D7 -0.01208 -0.00003 0.00000 -0.00026 -0.00026 -0.01234 D8 2.15453 0.00054 -0.00279 -0.00082 -0.00361 2.15092 D9 -2.10754 0.00040 -0.00063 0.00006 -0.00058 -2.10811 D10 -2.18326 -0.00050 0.00353 0.00074 0.00427 -2.17900 D11 -0.01665 0.00007 0.00073 0.00019 0.00092 -0.01574 D12 2.00447 -0.00007 0.00289 0.00106 0.00395 2.00842 D13 2.07954 -0.00040 0.00125 -0.00005 0.00120 2.08074 D14 -2.03703 0.00017 -0.00155 -0.00061 -0.00215 -2.03919 D15 -0.01592 0.00002 0.00061 0.00027 0.00088 -0.01504 D16 -0.75497 -0.00126 0.00182 0.00005 0.00186 -0.75310 D17 1.44503 -0.00105 -0.00051 -0.00050 -0.00099 1.44405 D18 -2.77455 -0.00092 0.00165 -0.00018 0.00147 -2.77308 D19 -0.55311 0.00001 0.00111 0.00040 0.00151 -0.55160 D20 2.78072 0.00003 0.00091 0.00068 0.00159 2.78231 D21 2.94432 -0.00003 0.00134 -0.00035 0.00099 2.94531 D22 -0.00503 -0.00002 0.00114 -0.00007 0.00106 -0.00397 D23 0.00048 -0.00001 0.00032 -0.00052 -0.00020 0.00029 D24 -2.95606 0.00004 -0.00066 0.00074 0.00008 -2.95599 D25 2.95570 -0.00003 0.00046 -0.00075 -0.00029 2.95540 D26 -0.00085 0.00002 -0.00052 0.00050 -0.00002 -0.00087 D27 0.54620 0.00002 -0.00165 0.00026 -0.00139 0.54481 D28 -2.94140 0.00009 -0.00205 0.00149 -0.00056 -2.94196 D29 -2.78625 -0.00002 -0.00056 -0.00109 -0.00165 -2.78790 D30 0.00933 0.00005 -0.00096 0.00014 -0.00082 0.00851 D31 -0.51458 0.00001 0.00146 0.00015 0.00162 -0.51296 D32 -2.68543 0.00021 0.00442 0.00041 0.00482 -2.68061 D33 1.59995 0.00007 0.00314 -0.00032 0.00282 1.60276 D34 2.95145 -0.00007 0.00172 -0.00103 0.00069 2.95214 D35 0.78060 0.00013 0.00468 -0.00078 0.00389 0.78449 D36 -1.21721 -0.00001 0.00340 -0.00151 0.00188 -1.21532 D37 -1.43838 0.00098 -0.00044 0.00084 0.00037 -1.43801 D38 0.75889 0.00106 -0.00215 0.00032 -0.00183 0.75706 D39 2.78010 0.00087 -0.00234 0.00060 -0.00174 2.77836 D40 -1.83130 -0.00029 -0.00168 -0.00023 -0.00189 -1.83319 D41 0.03639 -0.00052 -0.00158 -0.00010 -0.00170 0.03469 D42 1.82988 0.00008 0.00135 -0.00063 0.00069 1.83058 D43 -0.03750 0.00019 0.00131 -0.00105 0.00025 -0.03725 D44 2.64225 -0.00025 0.00463 0.00181 0.00644 2.64869 D45 -2.05068 0.00032 0.00169 -0.00055 0.00114 -2.04954 D46 0.43053 -0.00025 0.00355 0.00160 0.00515 0.43568 D47 2.02079 0.00032 0.00061 -0.00076 -0.00015 2.02064 D48 -1.61153 -0.00014 0.00369 0.00190 0.00559 -1.60594 D49 -0.02127 0.00043 0.00075 -0.00045 0.00029 -0.02098 D50 -2.64641 0.00040 -0.00359 -0.00116 -0.00476 -2.65117 D51 2.05200 -0.00031 -0.00092 0.00062 -0.00029 2.05171 D52 -0.43318 0.00034 -0.00276 -0.00169 -0.00446 -0.43764 D53 -2.01795 -0.00037 -0.00009 0.00009 0.00000 -2.01795 D54 1.60798 0.00031 -0.00300 -0.00157 -0.00458 1.60340 D55 0.02321 -0.00040 -0.00033 0.00022 -0.00011 0.02310 D56 -0.01209 0.00001 0.00130 0.00040 0.00170 -0.01039 D57 -2.68114 -0.00022 0.00298 -0.00008 0.00290 -2.67824 D58 2.67238 0.00029 -0.00097 0.00008 -0.00089 2.67149 D59 0.00333 0.00006 0.00071 -0.00040 0.00031 0.00364 D60 1.56147 -0.00058 -0.00042 0.00143 0.00101 1.56248 D61 0.01149 -0.00031 -0.00091 0.00053 -0.00037 0.01112 D62 -1.92578 -0.00032 -0.00099 0.00141 0.00042 -1.92537 D63 2.80743 -0.00006 -0.00148 0.00052 -0.00096 2.80646 D64 -1.55750 0.00039 -0.00095 -0.00094 -0.00188 -1.55938 D65 -0.01677 0.00021 -0.00022 0.00011 -0.00012 -0.01689 D66 1.94147 0.00020 0.00000 -0.00136 -0.00136 1.94011 D67 -2.80099 0.00003 0.00072 -0.00032 0.00041 -2.80058 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.017172 0.001800 NO RMS Displacement 0.003584 0.001200 NO Predicted change in Energy=-8.487812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370214 -0.390016 -1.270037 2 6 0 0.026768 -0.278912 -1.823368 3 6 0 0.742411 0.884561 -1.721052 4 6 0 0.027383 2.123310 -1.739308 5 6 0 -1.336265 2.084541 -1.857747 6 6 0 -2.142587 0.942014 -1.298382 7 1 0 -1.933505 -1.177693 -1.809980 8 1 0 0.521987 -1.234878 -1.996691 9 1 0 1.824490 0.901609 -1.804149 10 1 0 0.585070 3.049701 -1.835010 11 1 0 -1.912377 2.987650 -2.061406 12 1 0 -3.088478 0.830401 -1.866812 13 6 0 -2.828105 -0.409149 -4.277570 14 6 0 -1.303136 1.281182 -3.918764 15 6 0 -0.610763 0.090340 -3.896338 16 1 0 -3.186754 -0.634540 -5.290734 17 1 0 -1.045876 2.296498 -4.144544 18 1 0 0.401807 -0.191504 -4.106261 19 1 0 -3.460410 -0.762821 -3.453631 20 8 0 -2.672063 1.031570 -4.159394 21 8 0 -1.500898 -0.982038 -4.126321 22 1 0 -1.286085 -0.748449 -0.222144 23 1 0 -2.444859 1.218894 -0.266390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506678 0.000000 3 C 2.508216 1.369775 0.000000 4 C 2.913812 2.403693 1.430419 0.000000 5 C 2.543617 2.728544 2.404065 1.369331 0.000000 6 C 1.540021 2.544085 2.916361 2.509710 1.506125 7 H 1.108724 2.156538 3.379545 3.840143 3.316798 8 H 2.195960 1.090483 2.148624 3.404160 3.806697 9 H 3.487077 2.150768 1.085399 2.174018 3.375289 10 H 3.996747 3.375130 2.173839 1.085529 2.150251 11 H 3.511244 3.806228 3.403928 2.147906 1.090407 12 H 2.190431 3.307147 3.834044 3.375865 2.154808 13 C 3.342314 3.767011 4.577997 4.583660 3.781484 14 C 3.132596 2.931420 3.028450 2.688771 2.212301 15 C 2.775781 2.200000 2.682114 3.031992 2.942625 16 H 4.418779 4.740867 5.521651 5.527119 4.754273 17 H 3.947828 3.629210 3.326387 2.639515 2.314886 18 H 3.350169 2.315145 2.638778 3.331820 3.641029 19 H 3.045650 3.879734 4.835225 4.840802 3.894394 20 O 3.473341 3.802377 4.198304 3.786255 2.861938 21 O 2.919919 2.851621 3.781791 4.204362 3.818041 22 H 1.110690 2.123197 3.004704 3.503425 3.271628 23 H 2.179624 3.282765 3.519448 3.016527 2.123850 6 7 8 9 10 6 C 0.000000 7 H 2.190572 0.000000 8 H 3.510904 2.463244 0.000000 9 H 3.999392 4.294888 2.509614 0.000000 10 H 3.488614 4.920844 4.288093 2.480205 0.000000 11 H 2.195411 4.172978 4.874429 4.287415 2.508455 12 H 1.109180 2.317247 4.161454 4.913884 4.292000 13 C 3.342326 2.734954 4.136104 5.429783 5.438705 14 C 2.772384 3.300061 3.654586 3.794433 3.321899 15 C 3.133881 2.776769 2.578369 3.311476 3.799593 16 H 4.417543 3.739157 4.996587 6.295125 6.304151 17 H 3.337371 4.278794 4.420643 3.957546 2.925961 18 H 3.955122 3.420404 2.356557 2.918672 3.962017 19 H 3.047658 2.281479 4.266732 5.781115 5.789747 20 O 2.910972 3.308483 4.473927 5.077703 4.481577 21 O 3.480083 2.364502 2.948104 4.472004 5.084908 22 H 2.179346 1.767661 2.579681 3.860196 4.530840 23 H 1.110422 2.896167 4.221032 4.548925 3.872066 11 12 13 14 15 11 H 0.000000 12 H 2.464712 0.000000 13 C 4.157906 2.723239 0.000000 14 C 2.594799 2.757019 2.304667 0.000000 15 C 3.668184 3.287208 2.304655 1.377675 0.000000 16 H 5.017255 3.725446 1.098149 3.016672 3.017535 17 H 2.359657 3.392599 3.242617 1.071460 2.262313 18 H 4.432144 4.271008 3.241766 2.260706 1.071822 19 H 4.289607 2.279185 1.097164 3.008011 3.007384 20 O 2.967310 2.338761 1.453954 1.412151 2.281243 21 O 4.493507 3.303138 1.453463 2.281305 1.412525 22 H 4.211124 2.906256 4.351946 4.217191 3.828751 23 H 2.575678 1.768198 4.345914 3.827172 4.220671 16 17 18 19 20 16 H 0.000000 17 H 3.806323 0.000000 18 H 3.804869 2.878785 0.000000 19 H 1.861797 3.958127 3.958415 0.000000 20 O 2.078643 2.060279 3.308687 2.083130 0.000000 21 O 2.078153 3.310011 2.060493 2.083328 2.329664 22 H 5.414437 4.971381 4.271480 3.894921 4.537769 23 H 5.406446 4.261275 4.983707 3.888065 3.904126 21 22 23 21 O 0.000000 22 H 3.917054 0.000000 23 H 4.542492 2.283671 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689587 0.752869 1.436019 2 6 0 -1.124065 1.364185 0.129267 3 6 0 -2.019946 0.730018 -0.690191 4 6 0 -2.029666 -0.700294 -0.704730 5 6 0 -1.143630 -1.364143 0.101069 6 6 0 -0.691587 -0.787030 1.416748 7 1 0 0.309903 1.136848 1.723855 8 1 0 -0.945582 2.437060 0.050303 9 1 0 -2.587435 1.266653 -1.443895 10 1 0 -2.605163 -1.213363 -1.468888 11 1 0 -0.978577 -2.436967 -0.002820 12 1 0 0.311884 -1.179969 1.679283 13 6 0 2.377544 -0.007537 0.347185 14 6 0 0.641436 -0.678942 -1.011725 15 6 0 0.644302 0.698658 -0.997654 16 1 0 3.411374 -0.007818 -0.023119 17 1 0 0.303730 -1.423212 -1.704575 18 1 0 0.315401 1.455458 -1.681673 19 1 0 2.257134 -0.017078 1.437680 20 8 0 1.694760 -1.165512 -0.206785 21 8 0 1.702941 1.164049 -0.186531 22 1 0 -1.386127 1.115478 2.221499 23 1 0 -1.376951 -1.168099 2.202942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999659 1.0920004 1.0149990 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1527701324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000647 0.000595 -0.000197 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.829436841309E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145114 -0.000065774 -0.000038787 2 6 0.005725902 -0.003311669 0.019200029 3 6 -0.000009998 -0.000149184 -0.000009916 4 6 -0.000164324 0.000075675 -0.000013652 5 6 -0.000189428 0.007050670 0.018658704 6 6 -0.000030279 0.000078472 -0.000079515 7 1 0.000156544 0.000023093 -0.000087855 8 1 0.000029379 -0.000011524 -0.000022667 9 1 -0.000012697 0.000008035 0.000010039 10 1 -0.000007307 -0.000018667 0.000014453 11 1 0.000015913 0.000014000 -0.000041215 12 1 0.000001324 0.000139745 0.000139564 13 6 0.000042919 0.000110576 -0.000317315 14 6 0.000073019 -0.006927850 -0.018648401 15 6 -0.005646631 0.003309991 -0.019014008 16 1 -0.000095311 -0.000046940 0.000007164 17 1 0.000147272 -0.000043352 -0.000032875 18 1 0.000026075 0.000049785 -0.000010733 19 1 -0.000075826 -0.000068299 0.000006073 20 8 -0.000081042 -0.000109593 -0.000109994 21 8 -0.000088922 -0.000124522 0.000091511 22 1 0.000001639 0.000038038 0.000129910 23 1 0.000036664 -0.000020704 0.000169483 ------------------------------------------------------------------- Cartesian Forces: Max 0.019200029 RMS 0.004831769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019158794 RMS 0.002359051 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.13D-05 DEPred=-8.49D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 3.5003D+00 7.6416D-02 Trust test= 1.33D+00 RLast= 2.55D-02 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00395 0.01459 0.01568 0.01734 0.02177 Eigenvalues --- 0.02186 0.02241 0.02256 0.02304 0.02434 Eigenvalues --- 0.02901 0.03133 0.03433 0.04119 0.04943 Eigenvalues --- 0.05244 0.05950 0.06663 0.07033 0.07134 Eigenvalues --- 0.07833 0.07837 0.08573 0.08725 0.11214 Eigenvalues --- 0.11787 0.12505 0.13896 0.14313 0.15161 Eigenvalues --- 0.15380 0.15692 0.15889 0.18256 0.19935 Eigenvalues --- 0.20677 0.20928 0.21613 0.27841 0.29764 Eigenvalues --- 0.31615 0.31958 0.32504 0.33066 0.33717 Eigenvalues --- 0.33721 0.33904 0.34047 0.34681 0.34789 Eigenvalues --- 0.36412 0.36933 0.37234 0.37983 0.40088 Eigenvalues --- 0.41264 0.45482 0.45809 0.46829 0.53563 Eigenvalues --- 0.571451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.55740130D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16115 0.00416 -0.26202 0.09400 0.00271 Iteration 1 RMS(Cart)= 0.00185357 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84721 -0.00031 0.00018 -0.00039 -0.00021 2.84700 R2 2.91022 0.00008 0.00014 -0.00016 -0.00002 2.91020 R3 2.09518 0.00057 -0.00002 -0.00035 -0.00037 2.09482 R4 2.09890 0.00011 0.00003 0.00022 0.00025 2.09915 R5 2.58850 -0.00010 -0.00040 0.00010 -0.00030 2.58820 R6 2.06071 0.00003 -0.00015 0.00010 -0.00006 2.06066 R7 4.15740 0.01916 0.00000 0.00000 0.00000 4.15740 R8 2.70310 0.00009 -0.00005 0.00002 -0.00003 2.70307 R9 2.05111 -0.00001 0.00010 -0.00001 0.00009 2.05120 R10 2.58766 -0.00011 -0.00043 0.00007 -0.00036 2.58730 R11 2.05135 -0.00002 0.00008 -0.00002 0.00006 2.05142 R12 2.84616 -0.00024 0.00015 -0.00028 -0.00013 2.84603 R13 2.06057 0.00001 -0.00018 0.00009 -0.00009 2.06048 R14 4.18064 0.01892 0.00000 0.00000 0.00000 4.18064 R15 2.09605 0.00065 0.00005 -0.00043 -0.00038 2.09567 R16 2.09839 0.00014 0.00018 0.00027 0.00044 2.09884 R17 4.46826 0.00104 -0.00159 0.00387 0.00228 4.47054 R18 4.41962 0.00117 -0.00111 0.00507 0.00397 4.42359 R19 2.07520 0.00003 0.00016 0.00001 0.00018 2.07538 R20 2.07334 0.00007 -0.00022 0.00027 0.00005 2.07339 R21 2.74758 0.00013 -0.00027 0.00026 -0.00001 2.74757 R22 2.74665 0.00021 0.00015 0.00037 0.00052 2.74717 R23 2.60343 0.00001 -0.00018 0.00037 0.00018 2.60361 R24 2.02477 0.00000 -0.00005 0.00010 0.00006 2.02482 R25 2.66858 -0.00022 0.00035 0.00050 0.00084 2.66942 R26 2.02545 0.00001 0.00011 0.00010 0.00021 2.02566 R27 2.66929 -0.00012 0.00001 0.00056 0.00057 2.66985 A1 1.97630 0.00009 -0.00004 0.00004 0.00000 1.97629 A2 1.92261 0.00077 -0.00082 -0.00005 -0.00087 1.92174 A3 1.87555 -0.00055 -0.00004 0.00003 0.00000 1.87555 A4 1.92913 -0.00059 -0.00024 0.00023 -0.00002 1.92912 A5 1.91185 0.00032 0.00037 -0.00059 -0.00021 1.91164 A6 1.84282 -0.00005 0.00085 0.00034 0.00119 1.84400 A7 2.11720 -0.00007 0.00007 -0.00010 -0.00003 2.11717 A8 1.99851 0.00005 -0.00013 0.00020 0.00008 1.99859 A9 2.11674 0.00002 0.00009 -0.00011 -0.00002 2.11672 A10 2.06401 -0.00002 0.00010 -0.00013 -0.00003 2.06399 A11 2.12760 0.00002 -0.00014 0.00016 0.00002 2.12762 A12 2.07575 -0.00001 0.00002 -0.00004 -0.00002 2.07572 A13 2.06506 0.00002 0.00013 -0.00014 -0.00002 2.06504 A14 2.07529 -0.00002 0.00005 -0.00003 0.00003 2.07532 A15 2.12722 0.00000 -0.00015 0.00016 0.00001 2.12722 A16 2.12057 -0.00004 0.00010 -0.00010 0.00000 2.12057 A17 2.11631 0.00000 0.00002 -0.00013 -0.00011 2.11620 A18 1.99851 0.00004 -0.00010 0.00019 0.00009 1.99860 A19 1.97628 -0.00004 -0.00003 -0.00008 -0.00011 1.97618 A20 1.92847 -0.00054 -0.00018 0.00039 0.00021 1.92868 A21 1.91250 0.00032 0.00022 -0.00063 -0.00041 1.91209 A22 1.92043 0.00084 -0.00056 -0.00014 -0.00070 1.91972 A23 1.87732 -0.00048 -0.00028 0.00014 -0.00013 1.87718 A24 1.84339 -0.00010 0.00090 0.00033 0.00123 1.84462 A25 1.90216 0.00345 0.00150 -0.00029 0.00121 1.90337 A26 1.91970 0.00346 0.00177 -0.00050 0.00127 1.92097 A27 2.02470 -0.00006 0.00011 -0.00071 -0.00060 2.02410 A28 1.88959 0.00001 0.00024 0.00024 0.00047 1.89006 A29 1.88950 0.00005 -0.00010 0.00035 0.00024 1.88974 A30 1.89677 0.00000 -0.00010 0.00031 0.00020 1.89697 A31 1.89763 -0.00006 -0.00025 0.00005 -0.00020 1.89743 A32 1.85887 0.00006 0.00011 -0.00020 -0.00008 1.85879 A33 2.34879 -0.00005 0.00066 -0.00141 -0.00075 2.34805 A34 1.91470 0.00010 -0.00006 -0.00010 -0.00015 1.91455 A35 1.94373 0.00005 -0.00050 0.00091 0.00040 1.94413 A36 2.34464 0.00004 0.00010 -0.00074 -0.00063 2.34401 A37 1.91440 0.00009 0.00011 -0.00012 0.00000 1.91440 A38 1.94315 -0.00003 -0.00013 0.00025 0.00012 1.94328 A39 1.54613 -0.00055 0.00214 0.00050 0.00264 1.54877 A40 1.59157 0.00084 -0.00129 -0.00094 -0.00223 1.58934 A41 1.86820 -0.00009 -0.00006 0.00023 0.00020 1.86840 A42 1.53828 -0.00051 0.00197 0.00067 0.00264 1.54092 A43 1.58941 0.00089 -0.00101 -0.00084 -0.00185 1.58756 A44 1.86830 -0.00015 -0.00012 0.00019 0.00009 1.86839 D1 0.53289 0.00004 -0.00027 0.00037 0.00010 0.53299 D2 -2.94157 0.00004 -0.00016 0.00034 0.00018 -2.94139 D3 2.70310 -0.00008 -0.00126 0.00066 -0.00060 2.70251 D4 -0.77136 -0.00007 -0.00115 0.00063 -0.00052 -0.77187 D5 -1.58080 -0.00004 -0.00070 0.00106 0.00036 -1.58043 D6 1.22793 -0.00003 -0.00059 0.00103 0.00044 1.22838 D7 -0.01234 0.00001 -0.00006 0.00020 0.00014 -0.01220 D8 2.15092 0.00067 -0.00096 0.00025 -0.00070 2.15022 D9 -2.10811 0.00042 0.00016 0.00051 0.00067 -2.10744 D10 -2.17900 -0.00062 0.00124 0.00006 0.00130 -2.17770 D11 -0.01574 0.00004 0.00034 0.00012 0.00046 -0.01528 D12 2.00842 -0.00021 0.00146 0.00037 0.00183 2.01024 D13 2.08074 -0.00041 0.00013 -0.00014 -0.00001 2.08073 D14 -2.03919 0.00025 -0.00076 -0.00009 -0.00085 -2.04004 D15 -0.01504 0.00000 0.00035 0.00017 0.00052 -0.01452 D16 -0.75310 -0.00124 0.00024 -0.00011 0.00014 -0.75297 D17 1.44405 -0.00098 -0.00058 0.00007 -0.00051 1.44354 D18 -2.77308 -0.00094 0.00022 -0.00031 -0.00008 -2.77316 D19 -0.55160 -0.00003 0.00024 -0.00049 -0.00024 -0.55184 D20 2.78231 -0.00001 0.00034 -0.00040 -0.00006 2.78225 D21 2.94531 -0.00005 0.00016 -0.00051 -0.00035 2.94497 D22 -0.00397 -0.00002 0.00026 -0.00042 -0.00016 -0.00413 D23 0.00029 0.00001 0.00008 0.00003 0.00011 0.00040 D24 -2.95599 0.00003 -0.00008 0.00009 0.00001 -2.95598 D25 2.95540 -0.00001 -0.00003 -0.00003 -0.00006 2.95534 D26 -0.00087 0.00000 -0.00019 0.00002 -0.00016 -0.00103 D27 0.54481 0.00004 -0.00039 0.00057 0.00017 0.54498 D28 -2.94196 0.00004 -0.00033 0.00045 0.00013 -2.94184 D29 -2.78790 0.00003 -0.00021 0.00049 0.00028 -2.78762 D30 0.00851 0.00003 -0.00014 0.00037 0.00024 0.00875 D31 -0.51296 -0.00005 0.00041 -0.00070 -0.00028 -0.51324 D32 -2.68061 0.00004 0.00110 -0.00104 0.00006 -2.68055 D33 1.60276 -0.00001 0.00047 -0.00143 -0.00096 1.60180 D34 2.95214 -0.00004 0.00033 -0.00053 -0.00021 2.95194 D35 0.78449 0.00005 0.00102 -0.00088 0.00013 0.78462 D36 -1.21532 0.00000 0.00039 -0.00127 -0.00088 -1.21621 D37 -1.43801 0.00095 0.00044 0.00015 0.00058 -1.43743 D38 0.75706 0.00112 -0.00014 0.00023 0.00009 0.75715 D39 2.77836 0.00091 -0.00025 0.00050 0.00025 2.77861 D40 -1.83319 -0.00022 -0.00058 0.00010 -0.00047 -1.83366 D41 0.03469 -0.00040 -0.00062 0.00032 -0.00031 0.03439 D42 1.83058 0.00013 -0.00047 -0.00027 -0.00076 1.82982 D43 -0.03725 0.00025 -0.00052 -0.00052 -0.00104 -0.03828 D44 2.64869 -0.00038 0.00311 0.00032 0.00343 2.65212 D45 -2.04954 0.00033 0.00242 -0.00051 0.00191 -2.04763 D46 0.43568 -0.00032 0.00288 0.00085 0.00373 0.43941 D47 2.02064 0.00039 0.00219 0.00002 0.00221 2.02284 D48 -1.60594 -0.00028 0.00317 0.00074 0.00391 -1.60203 D49 -0.02098 0.00043 0.00247 -0.00009 0.00238 -0.01860 D50 -2.65117 0.00043 -0.00234 -0.00027 -0.00261 -2.65378 D51 2.05171 -0.00035 -0.00189 0.00041 -0.00148 2.05023 D52 -0.43764 0.00036 -0.00243 -0.00089 -0.00333 -0.44097 D53 -2.01795 -0.00042 -0.00199 -0.00022 -0.00220 -2.02015 D54 1.60340 0.00036 -0.00262 -0.00061 -0.00324 1.60016 D55 0.02310 -0.00042 -0.00217 0.00006 -0.00211 0.02099 D56 -0.01039 -0.00002 0.00061 -0.00021 0.00040 -0.00999 D57 -2.67824 -0.00029 0.00040 0.00134 0.00173 -2.67651 D58 2.67149 0.00028 0.00073 -0.00160 -0.00087 2.67062 D59 0.00364 0.00001 0.00051 -0.00005 0.00046 0.00410 D60 1.56248 -0.00060 -0.00004 0.00033 0.00029 1.56277 D61 0.01112 -0.00028 -0.00188 0.00009 -0.00179 0.00933 D62 -1.92537 -0.00040 0.00037 -0.00131 -0.00096 -1.92632 D63 2.80646 -0.00008 -0.00148 -0.00156 -0.00304 2.80342 D64 -1.55938 0.00052 -0.00068 -0.00046 -0.00114 -1.56051 D65 -0.01689 0.00026 0.00107 -0.00001 0.00106 -0.01582 D66 1.94011 0.00031 -0.00089 0.00098 0.00009 1.94020 D67 -2.80058 0.00005 0.00085 0.00143 0.00229 -2.79830 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.010818 0.001800 NO RMS Displacement 0.001854 0.001200 NO Predicted change in Energy=-2.430334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369637 -0.389682 -1.268340 2 6 0 0.026909 -0.278930 -1.822544 3 6 0 0.742657 0.884361 -1.720997 4 6 0 0.027748 2.123160 -1.739449 5 6 0 -1.335775 2.084454 -1.857158 6 6 0 -2.141888 0.942408 -1.296694 7 1 0 -1.932699 -1.177049 -1.808571 8 1 0 0.521912 -1.234947 -1.996009 9 1 0 1.824740 0.901288 -1.804716 10 1 0 0.585475 3.049503 -1.835762 11 1 0 -1.911784 2.987521 -2.061042 12 1 0 -3.087677 0.831114 -1.864963 13 6 0 -2.828840 -0.409734 -4.280945 14 6 0 -1.304676 1.281210 -3.918251 15 6 0 -0.611907 0.090501 -3.895087 16 1 0 -3.184875 -0.634300 -5.295314 17 1 0 -1.046981 2.296245 -4.144937 18 1 0 0.401043 -0.190533 -4.104838 19 1 0 -3.463322 -0.765055 -3.459356 20 8 0 -2.673689 1.030867 -4.160250 21 8 0 -1.501581 -0.982347 -4.126501 22 1 0 -1.284864 -0.747511 -0.220152 23 1 0 -2.442751 1.219730 -0.264158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506568 0.000000 3 C 2.507961 1.369618 0.000000 4 C 2.913589 2.403527 1.430405 0.000000 5 C 2.543462 2.728312 2.403881 1.369142 0.000000 6 C 1.540012 2.543985 2.916162 2.509487 1.506056 7 H 1.108529 2.155662 3.378552 3.839207 3.316034 8 H 2.195890 1.090453 2.148448 3.403954 3.806404 9 H 3.486881 2.150681 1.085449 2.174031 3.375128 10 H 3.996551 3.375001 2.173871 1.085563 2.150112 11 H 3.511097 3.805931 3.403670 2.147633 1.090360 12 H 2.190426 3.306757 3.833409 3.375058 2.154086 13 C 3.347456 3.770430 4.580787 4.586376 3.784833 14 C 3.133389 2.932429 3.029354 2.689128 2.212300 15 C 2.775704 2.200000 2.681739 3.031111 2.941597 16 H 4.423962 4.743624 5.523366 5.528897 4.757280 17 H 3.948812 3.630189 3.327417 2.640335 2.315641 18 H 3.349729 2.314445 2.637194 3.329803 3.639254 19 H 3.053682 3.885509 4.840736 4.846384 3.900410 20 O 3.475867 3.804427 4.200338 3.788290 2.864314 21 O 2.921942 2.852945 3.782546 4.204883 3.818728 22 H 1.110823 2.123200 3.004394 3.503136 3.271453 23 H 2.179487 3.282342 3.518761 3.015964 2.123863 6 7 8 9 10 6 C 0.000000 7 H 2.190405 0.000000 8 H 3.510804 2.462439 0.000000 9 H 3.999239 4.293932 2.509473 0.000000 10 H 3.488403 4.919927 4.287917 2.480235 0.000000 11 H 2.195374 4.172268 4.874049 4.287153 2.508166 12 H 1.108979 2.317298 4.161120 4.913288 4.291172 13 C 3.347529 2.739430 4.138774 5.431970 5.440845 14 C 2.772773 3.299727 3.655474 3.795341 3.322091 15 C 3.133406 2.775739 2.578538 3.311235 3.798715 16 H 4.422985 3.744315 4.998646 6.295915 6.305113 17 H 3.338291 4.278654 4.421385 3.958449 2.926534 18 H 3.954203 3.419417 2.356389 2.917113 3.959868 19 H 3.055933 2.288588 4.271332 5.786029 5.794797 20 O 2.913862 3.309736 4.475458 5.079488 4.483335 21 O 3.481736 2.365708 2.949124 4.472491 5.085185 22 H 2.179279 1.768408 2.579865 3.859924 4.530527 23 H 1.110656 2.896535 4.220661 4.548209 3.871455 11 12 13 14 15 11 H 0.000000 12 H 2.463994 0.000000 13 C 4.160565 2.728309 0.000000 14 C 2.594089 2.756387 2.305193 0.000000 15 C 3.666896 3.286237 2.305193 1.377771 0.000000 16 H 5.019847 3.731513 1.098241 3.016725 3.017637 17 H 2.359738 3.392541 3.242814 1.071490 2.262084 18 H 4.430158 4.269891 3.242099 2.260602 1.071934 19 H 4.294692 2.287127 1.097192 3.009575 3.008722 20 O 2.969119 2.340861 1.453950 1.412598 2.281567 21 O 4.493801 3.304375 1.453738 2.281629 1.412826 22 H 4.210982 2.906475 4.357522 4.218061 3.828875 23 H 2.576006 1.769048 4.351873 3.827714 4.220285 16 17 18 19 20 16 H 0.000000 17 H 3.805530 0.000000 18 H 3.804336 2.877924 0.000000 19 H 1.861551 3.959834 3.959803 0.000000 20 O 2.079053 2.060970 3.308907 2.083293 0.000000 21 O 2.078638 3.310011 2.060927 2.083441 2.329809 22 H 5.420344 4.972422 4.271217 3.903643 4.540466 23 H 5.413013 4.262336 4.982653 3.897464 3.907497 21 22 23 21 O 0.000000 22 H 3.919398 0.000000 23 H 4.544518 2.283128 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692300 0.754095 1.435364 2 6 0 -1.125365 1.364077 0.127647 3 6 0 -2.020090 0.729023 -0.692126 4 6 0 -2.029267 -0.701289 -0.705518 5 6 0 -1.144012 -1.364049 0.101714 6 6 0 -0.693863 -0.785813 1.417470 7 1 0 0.306903 1.138530 1.722832 8 1 0 -0.946956 2.436868 0.047792 9 1 0 -2.586913 1.264842 -1.446983 10 1 0 -2.603800 -1.215230 -1.469864 11 1 0 -0.978432 -2.436832 -0.001270 12 1 0 0.309330 -1.178385 1.680767 13 6 0 2.380405 -0.006272 0.346426 14 6 0 0.642518 -0.680458 -1.009721 15 6 0 0.644099 0.697251 -0.996782 16 1 0 3.413502 -0.005956 -0.026194 17 1 0 0.305894 -1.425056 -1.702792 18 1 0 0.314629 1.452780 -1.682105 19 1 0 2.263067 -0.014520 1.437295 20 8 0 1.696953 -1.165333 -0.204428 21 8 0 1.703169 1.164400 -0.186709 22 1 0 -1.390120 1.117039 2.219741 23 1 0 -1.380827 -1.166009 2.203021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003330 1.0909829 1.0140415 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0980003019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000497 0.000273 -0.000159 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.829732193239E-02 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136649 -0.000047045 -0.000028619 2 6 0.005729274 -0.003416143 0.019179721 3 6 0.000134480 -0.000001897 -0.000010602 4 6 0.000061953 0.000125462 0.000001374 5 6 -0.000353964 0.007120617 0.018589588 6 6 0.000018405 0.000102038 -0.000005780 7 1 0.000041067 -0.000064611 -0.000067430 8 1 0.000035932 -0.000038858 -0.000023265 9 1 -0.000026039 0.000013089 0.000013131 10 1 -0.000003012 -0.000030721 0.000010306 11 1 -0.000017947 0.000044749 -0.000035017 12 1 -0.000110153 0.000077770 0.000151849 13 6 0.000219273 0.000099545 -0.000167722 14 6 -0.000060256 -0.007166316 -0.018668600 15 6 -0.005837492 0.003238990 -0.019189910 16 1 -0.000032217 -0.000006230 0.000044281 17 1 0.000061293 -0.000050305 0.000029903 18 1 -0.000041342 0.000017494 0.000003444 19 1 -0.000036897 -0.000027035 0.000010311 20 8 0.000183198 -0.000066052 -0.000044887 21 8 -0.000073169 0.000103950 0.000128899 22 1 -0.000029849 0.000013288 0.000041743 23 1 0.000000812 -0.000041780 0.000037284 ------------------------------------------------------------------- Cartesian Forces: Max 0.019189910 RMS 0.004848075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019133054 RMS 0.002356255 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -2.95D-06 DEPred=-2.43D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 3.5003D+00 4.1189D-02 Trust test= 1.22D+00 RLast= 1.37D-02 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00402 0.01191 0.01636 0.01719 0.02178 Eigenvalues --- 0.02197 0.02243 0.02264 0.02303 0.02433 Eigenvalues --- 0.02790 0.02966 0.03338 0.04301 0.04902 Eigenvalues --- 0.05097 0.05944 0.06690 0.06814 0.07178 Eigenvalues --- 0.07677 0.07846 0.08578 0.08684 0.11140 Eigenvalues --- 0.11433 0.12138 0.13901 0.14618 0.15156 Eigenvalues --- 0.15481 0.15696 0.15946 0.18189 0.19922 Eigenvalues --- 0.20597 0.20735 0.21590 0.27899 0.29967 Eigenvalues --- 0.31534 0.32082 0.32848 0.33717 0.33719 Eigenvalues --- 0.33832 0.33901 0.34669 0.34751 0.36029 Eigenvalues --- 0.36716 0.37020 0.37284 0.37997 0.40047 Eigenvalues --- 0.42092 0.45499 0.46458 0.46628 0.54759 Eigenvalues --- 0.589191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.46912870D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25875 -0.07098 -0.36994 0.18529 -0.00312 Iteration 1 RMS(Cart)= 0.00112323 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84700 -0.00019 -0.00011 -0.00005 -0.00015 2.84685 R2 2.91020 0.00011 0.00015 0.00019 0.00033 2.91054 R3 2.09482 0.00064 -0.00010 0.00000 -0.00010 2.09472 R4 2.09915 0.00003 0.00024 0.00001 0.00025 2.09940 R5 2.58820 0.00011 0.00008 0.00000 0.00008 2.58828 R6 2.06066 0.00005 0.00005 0.00007 0.00012 2.06078 R7 4.15740 0.01913 0.00000 0.00000 0.00000 4.15740 R8 2.70307 0.00013 0.00018 -0.00008 0.00010 2.70317 R9 2.05120 -0.00003 0.00006 -0.00012 -0.00006 2.05114 R10 2.58730 0.00014 0.00019 -0.00016 0.00002 2.58733 R11 2.05142 -0.00003 0.00006 -0.00014 -0.00008 2.05134 R12 2.84603 -0.00013 -0.00002 -0.00003 -0.00005 2.84598 R13 2.06048 0.00005 0.00006 0.00003 0.00010 2.06058 R14 4.18064 0.01890 0.00000 0.00000 0.00000 4.18064 R15 2.09567 0.00064 -0.00002 -0.00011 -0.00013 2.09553 R16 2.09884 0.00002 0.00034 -0.00005 0.00029 2.09912 R17 4.47054 0.00101 0.00033 0.00244 0.00276 4.47331 R18 4.42359 0.00109 0.00091 0.00346 0.00436 4.42795 R19 2.07538 -0.00003 0.00004 -0.00008 -0.00004 2.07534 R20 2.07339 0.00004 0.00005 0.00006 0.00011 2.07351 R21 2.74757 0.00001 -0.00020 -0.00015 -0.00035 2.74722 R22 2.74717 -0.00002 -0.00004 -0.00017 -0.00022 2.74695 R23 2.60361 -0.00009 0.00001 0.00021 0.00022 2.60383 R24 2.02482 -0.00004 -0.00007 -0.00005 -0.00012 2.02470 R25 2.66942 -0.00050 -0.00012 -0.00038 -0.00049 2.66893 R26 2.02566 -0.00004 0.00003 -0.00011 -0.00008 2.02558 R27 2.66985 -0.00042 -0.00003 -0.00032 -0.00035 2.66950 A1 1.97629 0.00008 0.00007 -0.00009 -0.00001 1.97628 A2 1.92174 0.00083 -0.00035 0.00015 -0.00019 1.92155 A3 1.87555 -0.00055 0.00002 -0.00003 -0.00001 1.87554 A4 1.92912 -0.00061 0.00019 0.00033 0.00052 1.92964 A5 1.91164 0.00033 -0.00031 -0.00029 -0.00060 1.91103 A6 1.84400 -0.00008 0.00039 -0.00010 0.00029 1.84430 A7 2.11717 -0.00005 0.00014 -0.00007 0.00007 2.11723 A8 1.99859 0.00003 0.00006 0.00005 0.00011 1.99870 A9 2.11672 0.00002 -0.00001 -0.00008 -0.00009 2.11664 A10 2.06399 -0.00002 -0.00004 -0.00002 -0.00006 2.06392 A11 2.12762 0.00003 0.00007 0.00007 0.00015 2.12777 A12 2.07572 -0.00001 -0.00004 -0.00003 -0.00007 2.07566 A13 2.06504 0.00000 -0.00005 -0.00001 -0.00006 2.06498 A14 2.07532 -0.00002 -0.00006 0.00002 -0.00004 2.07528 A15 2.12722 0.00002 0.00008 0.00006 0.00014 2.12736 A16 2.12057 -0.00005 0.00015 -0.00010 0.00005 2.12062 A17 2.11620 0.00002 -0.00001 -0.00010 -0.00010 2.11610 A18 1.99860 0.00003 0.00007 0.00004 0.00011 1.99871 A19 1.97618 0.00000 -0.00008 -0.00006 -0.00014 1.97604 A20 1.92868 -0.00056 0.00039 0.00036 0.00075 1.92943 A21 1.91209 0.00033 -0.00043 -0.00021 -0.00064 1.91145 A22 1.91972 0.00084 -0.00025 -0.00009 -0.00033 1.91939 A23 1.87718 -0.00049 0.00000 0.00010 0.00009 1.87727 A24 1.84462 -0.00014 0.00038 -0.00012 0.00027 1.84489 A25 1.90337 0.00339 0.00005 -0.00035 -0.00030 1.90307 A26 1.92097 0.00335 0.00020 -0.00083 -0.00063 1.92033 A27 2.02410 -0.00001 -0.00038 -0.00020 -0.00059 2.02351 A28 1.89006 -0.00002 0.00032 -0.00007 0.00025 1.89031 A29 1.88974 -0.00001 0.00018 0.00016 0.00034 1.89008 A30 1.89697 -0.00004 0.00012 -0.00011 0.00001 1.89698 A31 1.89743 -0.00004 -0.00015 -0.00004 -0.00019 1.89724 A32 1.85879 0.00014 -0.00007 0.00031 0.00024 1.85903 A33 2.34805 0.00001 -0.00044 -0.00010 -0.00053 2.34751 A34 1.91455 0.00012 -0.00007 0.00014 0.00006 1.91461 A35 1.94413 -0.00004 0.00049 0.00005 0.00055 1.94468 A36 2.34401 0.00008 -0.00024 0.00013 -0.00011 2.34390 A37 1.91440 0.00013 -0.00004 -0.00002 -0.00006 1.91433 A38 1.94328 -0.00009 0.00025 -0.00003 0.00022 1.94349 A39 1.54877 -0.00057 0.00135 0.00035 0.00169 1.55046 A40 1.58934 0.00091 -0.00047 -0.00032 -0.00079 1.58855 A41 1.86840 -0.00017 0.00016 -0.00025 -0.00009 1.86831 A42 1.54092 -0.00054 0.00122 0.00048 0.00170 1.54262 A43 1.58756 0.00092 -0.00021 -0.00046 -0.00067 1.58690 A44 1.86839 -0.00020 0.00006 -0.00017 -0.00011 1.86828 D1 0.53299 0.00002 -0.00016 0.00008 -0.00007 0.53291 D2 -2.94139 0.00004 0.00045 -0.00025 0.00019 -2.94120 D3 2.70251 -0.00009 -0.00011 0.00057 0.00045 2.70296 D4 -0.77187 -0.00007 0.00049 0.00023 0.00072 -0.77115 D5 -1.58043 -0.00006 0.00018 0.00052 0.00070 -1.57974 D6 1.22838 -0.00004 0.00078 0.00019 0.00096 1.22934 D7 -0.01220 0.00003 -0.00004 0.00039 0.00034 -0.01186 D8 2.15022 0.00071 -0.00012 0.00051 0.00038 2.15060 D9 -2.10744 0.00042 0.00031 0.00045 0.00076 -2.10668 D10 -2.17770 -0.00065 0.00021 -0.00001 0.00020 -2.17750 D11 -0.01528 0.00003 0.00013 0.00012 0.00024 -0.01504 D12 2.01024 -0.00026 0.00056 0.00006 0.00062 2.01087 D13 2.08073 -0.00039 -0.00019 0.00009 -0.00010 2.08063 D14 -2.04004 0.00029 -0.00027 0.00021 -0.00006 -2.04010 D15 -0.01452 0.00000 0.00017 0.00016 0.00032 -0.01419 D16 -0.75297 -0.00121 -0.00026 -0.00017 -0.00042 -0.75339 D17 1.44354 -0.00095 -0.00027 0.00007 -0.00020 1.44334 D18 -2.77316 -0.00093 -0.00032 -0.00016 -0.00048 -2.77364 D19 -0.55184 -0.00003 0.00026 -0.00044 -0.00018 -0.55202 D20 2.78225 0.00000 0.00029 -0.00055 -0.00027 2.78198 D21 2.94497 -0.00005 -0.00039 -0.00011 -0.00051 2.94446 D22 -0.00413 -0.00002 -0.00037 -0.00022 -0.00059 -0.00472 D23 0.00040 0.00001 -0.00009 0.00021 0.00012 0.00053 D24 -2.95598 0.00002 0.00008 -0.00016 -0.00008 -2.95606 D25 2.95534 -0.00001 -0.00010 0.00033 0.00023 2.95557 D26 -0.00103 0.00000 0.00007 -0.00004 0.00003 -0.00101 D27 0.54498 0.00003 -0.00014 0.00033 0.00020 0.54518 D28 -2.94184 0.00002 0.00061 -0.00019 0.00043 -2.94141 D29 -2.78762 0.00002 -0.00032 0.00071 0.00039 -2.78723 D30 0.00875 0.00001 0.00042 0.00019 0.00062 0.00936 D31 -0.51324 -0.00006 0.00019 -0.00063 -0.00044 -0.51368 D32 -2.68055 0.00002 -0.00008 -0.00099 -0.00107 -2.68162 D33 1.60180 0.00002 -0.00040 -0.00086 -0.00126 1.60054 D34 2.95194 -0.00005 -0.00049 -0.00012 -0.00061 2.95132 D35 0.78462 0.00003 -0.00076 -0.00048 -0.00124 0.78338 D36 -1.21621 0.00003 -0.00109 -0.00035 -0.00144 -1.21764 D37 -1.43743 0.00093 0.00047 0.00018 0.00065 -1.43678 D38 0.75715 0.00114 0.00048 0.00030 0.00078 0.75793 D39 2.77861 0.00090 0.00056 0.00030 0.00086 2.77948 D40 -1.83366 -0.00016 -0.00012 0.00069 0.00057 -1.83309 D41 0.03439 -0.00039 -0.00005 0.00053 0.00048 0.03487 D42 1.82982 0.00017 -0.00077 -0.00030 -0.00108 1.82874 D43 -0.03828 0.00036 -0.00096 -0.00006 -0.00102 -0.03930 D44 2.65212 -0.00043 0.00126 -0.00012 0.00115 2.65327 D45 -2.04763 0.00036 0.00118 -0.00034 0.00084 -2.04679 D46 0.43941 -0.00037 0.00144 0.00026 0.00170 0.44111 D47 2.02284 0.00041 0.00136 0.00004 0.00140 2.02424 D48 -1.60203 -0.00038 0.00160 0.00019 0.00179 -1.60024 D49 -0.01860 0.00040 0.00151 -0.00003 0.00149 -0.01711 D50 -2.65378 0.00042 -0.00083 -0.00025 -0.00109 -2.65487 D51 2.05023 -0.00038 -0.00099 0.00008 -0.00091 2.04932 D52 -0.44097 0.00037 -0.00129 -0.00042 -0.00172 -0.44269 D53 -2.02015 -0.00043 -0.00145 -0.00010 -0.00154 -2.02169 D54 1.60016 0.00038 -0.00126 -0.00041 -0.00167 1.59849 D55 0.02099 -0.00042 -0.00142 -0.00008 -0.00150 0.01949 D56 -0.00999 -0.00001 0.00008 -0.00031 -0.00023 -0.01023 D57 -2.67651 -0.00031 0.00006 -0.00048 -0.00042 -2.67694 D58 2.67062 0.00027 0.00019 -0.00002 0.00017 2.67079 D59 0.00410 -0.00003 0.00017 -0.00019 -0.00002 0.00408 D60 1.56277 -0.00055 0.00020 0.00039 0.00060 1.56337 D61 0.00933 -0.00024 -0.00106 0.00013 -0.00093 0.00840 D62 -1.92632 -0.00034 0.00006 0.00056 0.00062 -1.92570 D63 2.80342 -0.00003 -0.00121 0.00030 -0.00091 2.80252 D64 -1.56051 0.00057 -0.00041 -0.00019 -0.00060 -1.56112 D65 -0.01582 0.00029 0.00080 0.00017 0.00097 -0.01486 D66 1.94020 0.00031 -0.00031 -0.00036 -0.00067 1.93953 D67 -2.79830 0.00003 0.00090 -0.00001 0.00090 -2.79740 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.006377 0.001800 NO RMS Displacement 0.001123 0.001200 YES Predicted change in Energy=-8.751534D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369384 -0.389639 -1.267488 2 6 0 0.026846 -0.278948 -1.822278 3 6 0 0.742703 0.884369 -1.721258 4 6 0 0.027745 2.123200 -1.739848 5 6 0 -1.335834 2.084349 -1.856999 6 6 0 -2.141711 0.942616 -1.295632 7 1 0 -1.932314 -1.177424 -1.807139 8 1 0 0.521826 -1.234985 -1.996105 9 1 0 1.824733 0.901365 -1.805200 10 1 0 0.585456 3.049467 -1.836505 11 1 0 -1.911889 2.987339 -2.061369 12 1 0 -3.088056 0.831995 -1.862969 13 6 0 -2.828742 -0.409698 -4.282951 14 6 0 -1.305429 1.280941 -3.918038 15 6 0 -0.612499 0.090195 -3.894710 16 1 0 -3.183542 -0.633631 -5.297870 17 1 0 -1.047124 2.295862 -4.144239 18 1 0 0.400600 -0.190565 -4.103890 19 1 0 -3.464606 -0.765898 -3.462730 20 8 0 -2.674062 1.030637 -4.160706 21 8 0 -1.501908 -0.982509 -4.126678 22 1 0 -1.284099 -0.746650 -0.218921 23 1 0 -2.441170 1.219884 -0.262509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506487 0.000000 3 C 2.507971 1.369658 0.000000 4 C 2.913667 2.403562 1.430458 0.000000 5 C 2.543475 2.728237 2.403891 1.369154 0.000000 6 C 1.540190 2.544054 2.916229 2.509511 1.506030 7 H 1.108476 2.155410 3.378473 3.839333 3.316239 8 H 2.195943 1.090517 2.148485 3.403995 3.806340 9 H 3.486863 2.150775 1.085415 2.174010 3.375103 10 H 3.996577 3.374995 2.173857 1.085520 2.150169 11 H 3.511202 3.805850 3.403677 2.147626 1.090412 12 H 2.191077 3.307334 3.833737 3.374994 2.153766 13 C 3.350096 3.771788 4.581713 4.587206 3.786065 14 C 3.133743 2.932648 3.029514 2.689102 2.212300 15 C 2.775862 2.200000 2.681636 3.030916 2.941450 16 H 4.426588 4.744695 5.523756 5.529196 4.758259 17 H 3.948603 3.629678 3.326654 2.639366 2.315072 18 H 3.349277 2.313711 2.636181 3.328848 3.638538 19 H 3.057877 3.888244 4.843300 4.848889 3.903069 20 O 3.477079 3.805018 4.200784 3.788669 2.865001 21 O 2.923016 2.853479 3.782797 4.205024 3.818984 22 H 1.110956 2.123223 3.004191 3.502883 3.271167 23 H 2.179283 3.281841 3.518177 3.015634 2.124021 6 7 8 9 10 6 C 0.000000 7 H 2.190903 0.000000 8 H 3.510988 2.462077 0.000000 9 H 3.999255 4.293806 2.509582 0.000000 10 H 3.488381 4.920023 4.287895 2.480147 0.000000 11 H 2.195465 4.172565 4.873935 4.287104 2.508218 12 H 1.108908 2.318754 4.161895 4.913619 4.290987 13 C 3.350349 2.742741 4.139694 5.432584 5.441292 14 C 2.773238 3.300369 3.655485 3.795535 3.322034 15 C 3.133738 2.776098 2.578273 3.311215 3.798498 16 H 4.425819 3.747864 4.999303 6.295854 6.304887 17 H 3.338257 4.278938 4.420742 3.957687 2.925554 18 H 3.953955 3.419275 2.355475 2.916238 3.958916 19 H 3.060292 2.293088 4.273484 5.788288 5.796949 20 O 2.915441 3.311344 4.475738 5.079791 4.483530 21 O 3.482854 2.367171 2.949336 4.472671 5.085155 22 H 2.179088 1.768668 2.580352 3.859673 4.530156 23 H 1.110809 2.896878 4.220318 4.547448 3.871085 11 12 13 14 15 11 H 0.000000 12 H 2.463380 0.000000 13 C 4.161238 2.732280 0.000000 14 C 2.593609 2.757285 2.304756 0.000000 15 C 3.666469 3.287342 2.304855 1.377887 0.000000 16 H 5.020305 3.735736 1.098221 3.016095 3.017126 17 H 2.358878 3.393008 3.242446 1.071426 2.261887 18 H 4.429286 4.270606 3.241718 2.260622 1.071892 19 H 4.296688 2.292223 1.097253 3.009800 3.008989 20 O 2.969311 2.343170 1.453765 1.412337 2.281497 21 O 4.493693 3.306458 1.453623 2.281521 1.412640 22 H 4.210868 2.906764 4.360711 4.218418 3.829201 23 H 2.576807 1.769292 4.355423 3.828385 4.220559 16 17 18 19 20 16 H 0.000000 17 H 3.804876 0.000000 18 H 3.803679 2.877474 0.000000 19 H 1.861244 3.960183 3.960039 0.000000 20 O 2.079062 2.061066 3.308793 2.083186 0.000000 21 O 2.078774 3.309812 2.060882 2.083249 2.329776 22 H 5.423688 4.972037 4.270881 3.908617 4.541852 23 H 5.416779 4.262501 4.982092 3.902842 3.909731 21 22 23 21 O 0.000000 22 H 3.920923 0.000000 23 H 4.545828 2.282098 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693824 0.754468 1.435257 2 6 0 -1.125749 1.364047 0.127068 3 6 0 -2.019792 0.728810 -0.693374 4 6 0 -2.028778 -0.701559 -0.706550 5 6 0 -1.144149 -1.364009 0.101642 6 6 0 -0.695476 -0.785622 1.417805 7 1 0 0.304886 1.139443 1.723512 8 1 0 -0.947070 2.436831 0.046844 9 1 0 -2.586162 1.264359 -1.448713 10 1 0 -2.602684 -1.215631 -1.471217 11 1 0 -0.978064 -2.436768 -0.001323 12 1 0 0.307023 -1.178944 1.682325 13 6 0 2.381565 -0.006082 0.345901 14 6 0 0.643219 -0.680773 -1.008663 15 6 0 0.644527 0.697055 -0.995984 16 1 0 3.414288 -0.005716 -0.027694 17 1 0 0.306241 -1.425114 -1.701741 18 1 0 0.314697 1.452275 -1.681409 19 1 0 2.265898 -0.014075 1.437011 20 8 0 1.697610 -1.165280 -0.203551 21 8 0 1.703452 1.164424 -0.186171 22 1 0 -1.392842 1.117101 2.218898 23 1 0 -1.383964 -1.164922 2.202670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003852 1.0905700 1.0136643 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0760758904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 0.000213 -0.000027 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.829846924989E-02 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075454 0.000021588 0.000011661 2 6 0.005811405 -0.003395122 0.019160275 3 6 0.000075210 0.000013928 0.000008542 4 6 0.000069385 0.000059476 0.000036093 5 6 -0.000342044 0.007177716 0.018585527 6 6 0.000078518 0.000055534 0.000024984 7 1 -0.000007284 -0.000035364 -0.000073436 8 1 0.000021517 -0.000017947 0.000001547 9 1 -0.000016811 0.000002898 0.000003630 10 1 -0.000001626 -0.000015056 -0.000002657 11 1 -0.000013791 0.000026647 -0.000008841 12 1 -0.000106450 -0.000001756 0.000142464 13 6 0.000031537 -0.000046187 -0.000070701 14 6 0.000177342 -0.007222677 -0.018618060 15 6 -0.005813143 0.003387381 -0.019180767 16 1 -0.000006805 0.000001649 0.000014071 17 1 0.000033207 -0.000009685 0.000000401 18 1 -0.000024315 0.000006439 -0.000023928 19 1 -0.000023696 -0.000009424 0.000015957 20 8 0.000086212 0.000023221 -0.000058777 21 8 -0.000065088 0.000011273 0.000101445 22 1 -0.000031846 -0.000005202 -0.000025322 23 1 -0.000006889 -0.000029330 -0.000044108 ------------------------------------------------------------------- Cartesian Forces: Max 0.019180767 RMS 0.004847811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019159871 RMS 0.002359968 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -1.15D-06 DEPred=-8.75D-07 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 9.23D-03 DXNew= 3.5003D+00 2.7704D-02 Trust test= 1.31D+00 RLast= 9.23D-03 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00422 0.00960 0.01568 0.01688 0.02179 Eigenvalues --- 0.02227 0.02255 0.02261 0.02305 0.02440 Eigenvalues --- 0.02678 0.02931 0.03700 0.04246 0.04902 Eigenvalues --- 0.05168 0.05984 0.06343 0.06916 0.07192 Eigenvalues --- 0.07663 0.07848 0.08577 0.08703 0.10537 Eigenvalues --- 0.11455 0.12275 0.13901 0.14849 0.15152 Eigenvalues --- 0.15589 0.15761 0.15876 0.18247 0.19983 Eigenvalues --- 0.20329 0.20737 0.21505 0.28148 0.30004 Eigenvalues --- 0.31138 0.32088 0.32878 0.33527 0.33721 Eigenvalues --- 0.33724 0.33906 0.34664 0.34773 0.35747 Eigenvalues --- 0.36745 0.37247 0.38053 0.39284 0.40008 Eigenvalues --- 0.41995 0.45487 0.46008 0.46748 0.54886 Eigenvalues --- 0.592311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.44414044D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31655 -0.22496 -0.17955 0.08229 0.00567 Iteration 1 RMS(Cart)= 0.00044784 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84685 -0.00017 -0.00016 0.00001 -0.00015 2.84669 R2 2.91054 0.00002 0.00009 -0.00002 0.00008 2.91061 R3 2.09472 0.00063 -0.00003 0.00001 -0.00002 2.09470 R4 2.09940 -0.00002 0.00014 -0.00008 0.00006 2.09946 R5 2.58828 0.00007 0.00001 0.00009 0.00010 2.58838 R6 2.06078 0.00003 0.00006 0.00003 0.00010 2.06087 R7 4.15740 0.01916 0.00000 0.00000 0.00000 4.15740 R8 2.70317 0.00008 0.00002 0.00001 0.00003 2.70321 R9 2.05114 -0.00002 -0.00005 -0.00003 -0.00007 2.05106 R10 2.58733 0.00012 -0.00004 0.00020 0.00017 2.58749 R11 2.05134 -0.00001 -0.00005 -0.00001 -0.00006 2.05127 R12 2.84598 -0.00012 -0.00012 0.00001 -0.00010 2.84588 R13 2.06058 0.00003 0.00005 0.00006 0.00010 2.06068 R14 4.18064 0.01894 0.00000 0.00000 0.00000 4.18064 R15 2.09553 0.00061 -0.00005 0.00003 -0.00002 2.09552 R16 2.09912 -0.00005 0.00014 -0.00014 0.00000 2.09912 R17 4.47331 0.00097 0.00057 0.00074 0.00131 4.47462 R18 4.42795 0.00104 0.00104 0.00172 0.00276 4.43071 R19 2.07534 -0.00001 -0.00002 -0.00002 -0.00004 2.07530 R20 2.07351 0.00003 0.00009 0.00004 0.00013 2.07364 R21 2.74722 0.00011 -0.00003 0.00009 0.00006 2.74728 R22 2.74695 0.00004 -0.00002 -0.00010 -0.00011 2.74684 R23 2.60383 -0.00014 0.00015 -0.00001 0.00014 2.60397 R24 2.02470 0.00000 -0.00003 0.00002 -0.00002 2.02468 R25 2.66893 -0.00032 -0.00016 -0.00004 -0.00020 2.66873 R26 2.02558 -0.00002 -0.00004 -0.00003 -0.00008 2.02551 R27 2.66950 -0.00027 -0.00005 0.00012 0.00007 2.66958 A1 1.97628 0.00007 -0.00001 -0.00002 -0.00003 1.97625 A2 1.92155 0.00085 0.00011 0.00008 0.00018 1.92173 A3 1.87554 -0.00056 -0.00003 0.00010 0.00007 1.87561 A4 1.92964 -0.00062 0.00030 -0.00003 0.00027 1.92991 A5 1.91103 0.00035 -0.00036 0.00004 -0.00032 1.91071 A6 1.84430 -0.00011 -0.00003 -0.00016 -0.00019 1.84411 A7 2.11723 -0.00005 -0.00001 0.00003 0.00001 2.11725 A8 1.99870 0.00002 0.00010 0.00000 0.00009 1.99879 A9 2.11664 0.00003 -0.00006 -0.00009 -0.00015 2.11648 A10 2.06392 -0.00002 -0.00005 -0.00006 -0.00011 2.06382 A11 2.12777 0.00001 0.00008 0.00000 0.00008 2.12785 A12 2.07566 0.00000 -0.00002 0.00004 0.00002 2.07567 A13 2.06498 0.00000 -0.00004 -0.00008 -0.00013 2.06485 A14 2.07528 -0.00001 -0.00001 -0.00001 -0.00002 2.07526 A15 2.12736 0.00001 0.00007 0.00003 0.00010 2.12746 A16 2.12062 -0.00007 -0.00001 -0.00005 -0.00006 2.12056 A17 2.11610 0.00003 -0.00008 0.00001 -0.00007 2.11603 A18 1.99871 0.00003 0.00009 0.00000 0.00009 1.99880 A19 1.97604 0.00002 -0.00006 -0.00004 -0.00010 1.97594 A20 1.92943 -0.00057 0.00041 -0.00006 0.00035 1.92978 A21 1.91145 0.00035 -0.00036 0.00006 -0.00030 1.91115 A22 1.91939 0.00086 -0.00001 0.00014 0.00013 1.91953 A23 1.87727 -0.00051 0.00006 0.00008 0.00014 1.87741 A24 1.84489 -0.00016 -0.00005 -0.00020 -0.00025 1.84464 A25 1.90307 0.00340 -0.00040 -0.00004 -0.00045 1.90262 A26 1.92033 0.00336 -0.00050 -0.00043 -0.00093 1.91940 A27 2.02351 0.00000 -0.00033 0.00005 -0.00028 2.02323 A28 1.89031 -0.00002 0.00011 0.00001 0.00012 1.89043 A29 1.89008 -0.00002 0.00021 0.00002 0.00023 1.89031 A30 1.89698 -0.00003 0.00001 -0.00001 0.00001 1.89699 A31 1.89724 -0.00001 -0.00005 0.00003 -0.00001 1.89722 A32 1.85903 0.00008 0.00007 -0.00011 -0.00004 1.85899 A33 2.34751 0.00005 -0.00049 -0.00014 -0.00063 2.34688 A34 1.91461 0.00010 0.00005 -0.00003 0.00002 1.91463 A35 1.94468 -0.00006 0.00048 0.00002 0.00049 1.94517 A36 2.34390 0.00008 -0.00014 -0.00002 -0.00016 2.34374 A37 1.91433 0.00013 -0.00004 -0.00006 -0.00010 1.91423 A38 1.94349 -0.00010 0.00019 -0.00005 0.00014 1.94363 A39 1.55046 -0.00061 0.00051 0.00003 0.00054 1.55100 A40 1.58855 0.00094 0.00011 -0.00013 -0.00002 1.58852 A41 1.86831 -0.00015 -0.00003 0.00010 0.00007 1.86838 A42 1.54262 -0.00059 0.00050 0.00004 0.00054 1.54316 A43 1.58690 0.00094 0.00012 -0.00009 0.00002 1.58692 A44 1.86828 -0.00016 -0.00003 0.00010 0.00007 1.86835 D1 0.53291 0.00003 0.00010 0.00009 0.00019 0.53310 D2 -2.94120 0.00004 0.00014 -0.00014 0.00000 -2.94119 D3 2.70296 -0.00007 0.00056 0.00009 0.00065 2.70361 D4 -0.77115 -0.00006 0.00061 -0.00015 0.00047 -0.77068 D5 -1.57974 -0.00006 0.00057 -0.00001 0.00056 -1.57918 D6 1.22934 -0.00006 0.00062 -0.00024 0.00038 1.22972 D7 -0.01186 0.00003 0.00014 0.00017 0.00032 -0.01154 D8 2.15060 0.00074 0.00040 0.00029 0.00069 2.15129 D9 -2.10668 0.00042 0.00036 0.00005 0.00041 -2.10627 D10 -2.17750 -0.00067 -0.00022 0.00012 -0.00010 -2.17760 D11 -0.01504 0.00003 0.00003 0.00023 0.00027 -0.01477 D12 2.01087 -0.00028 0.00000 0.00000 -0.00001 2.01086 D13 2.08063 -0.00039 -0.00015 0.00031 0.00016 2.08079 D14 -2.04010 0.00031 0.00010 0.00043 0.00053 -2.03956 D15 -0.01419 0.00000 0.00007 0.00019 0.00026 -0.01394 D16 -0.75339 -0.00120 -0.00031 0.00019 -0.00011 -0.75350 D17 1.44334 -0.00094 -0.00002 0.00019 0.00017 1.44351 D18 -2.77364 -0.00091 -0.00031 0.00012 -0.00018 -2.77382 D19 -0.55202 -0.00003 -0.00021 -0.00013 -0.00034 -0.55237 D20 2.78198 -0.00001 -0.00023 -0.00005 -0.00028 2.78170 D21 2.94446 -0.00004 -0.00030 0.00010 -0.00020 2.94426 D22 -0.00472 -0.00001 -0.00031 0.00018 -0.00013 -0.00486 D23 0.00053 0.00001 0.00006 -0.00009 -0.00003 0.00050 D24 -2.95606 0.00003 -0.00003 0.00029 0.00026 -2.95580 D25 2.95557 -0.00002 0.00009 -0.00017 -0.00008 2.95550 D26 -0.00101 0.00000 0.00000 0.00021 0.00021 -0.00080 D27 0.54518 0.00004 0.00020 0.00035 0.00056 0.54574 D28 -2.94141 0.00002 0.00022 0.00020 0.00042 -2.94099 D29 -2.78723 0.00002 0.00029 -0.00004 0.00025 -2.78699 D30 0.00936 0.00000 0.00031 -0.00019 0.00011 0.00947 D31 -0.51368 -0.00006 -0.00031 -0.00040 -0.00070 -0.51438 D32 -2.68162 0.00001 -0.00079 -0.00040 -0.00119 -2.68281 D33 1.60054 0.00004 -0.00076 -0.00029 -0.00104 1.59950 D34 2.95132 -0.00005 -0.00029 -0.00026 -0.00055 2.95078 D35 0.78338 0.00003 -0.00077 -0.00026 -0.00104 0.78235 D36 -1.21764 0.00005 -0.00074 -0.00015 -0.00089 -1.21853 D37 -1.43678 0.00091 0.00024 -0.00004 0.00020 -1.43658 D38 0.75793 0.00115 0.00044 -0.00002 0.00041 0.75834 D39 2.77948 0.00088 0.00048 0.00003 0.00051 2.77998 D40 -1.83309 -0.00019 0.00031 -0.00015 0.00016 -1.83293 D41 0.03487 -0.00038 0.00029 -0.00005 0.00024 0.03511 D42 1.82874 0.00022 -0.00050 0.00013 -0.00037 1.82838 D43 -0.03930 0.00038 -0.00046 0.00003 -0.00044 -0.03974 D44 2.65327 -0.00042 0.00009 0.00004 0.00012 2.65339 D45 -2.04679 0.00038 0.00036 -0.00009 0.00026 -2.04652 D46 0.44111 -0.00039 0.00041 -0.00002 0.00040 0.44150 D47 2.02424 0.00041 0.00069 -0.00015 0.00053 2.02477 D48 -1.60024 -0.00041 0.00042 0.00001 0.00043 -1.59981 D49 -0.01711 0.00039 0.00069 -0.00012 0.00057 -0.01654 D50 -2.65487 0.00041 -0.00014 -0.00013 -0.00027 -2.65514 D51 2.04932 -0.00040 -0.00042 -0.00004 -0.00046 2.04886 D52 -0.44269 0.00039 -0.00044 -0.00003 -0.00048 -0.44317 D53 -2.02169 -0.00042 -0.00072 0.00005 -0.00067 -2.02236 D54 1.59849 0.00040 -0.00041 -0.00009 -0.00050 1.59799 D55 0.01949 -0.00041 -0.00069 0.00000 -0.00069 0.01880 D56 -0.01023 0.00000 -0.00020 -0.00016 -0.00036 -0.01059 D57 -2.67694 -0.00029 -0.00026 0.00022 -0.00004 -2.67698 D58 2.67079 0.00025 0.00007 -0.00059 -0.00052 2.67027 D59 0.00408 -0.00004 0.00001 -0.00021 -0.00020 0.00388 D60 1.56337 -0.00057 0.00012 0.00019 0.00032 1.56368 D61 0.00840 -0.00022 -0.00045 0.00021 -0.00024 0.00816 D62 -1.92570 -0.00036 0.00008 -0.00017 -0.00009 -1.92579 D63 2.80252 -0.00001 -0.00049 -0.00016 -0.00065 2.80187 D64 -1.56112 0.00061 -0.00012 0.00011 -0.00002 -1.56113 D65 -0.01486 0.00029 0.00043 0.00013 0.00056 -0.01430 D66 1.93953 0.00035 -0.00009 0.00038 0.00030 1.93982 D67 -2.79740 0.00003 0.00047 0.00040 0.00087 -2.79653 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002434 0.001800 NO RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-2.676155D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369329 -0.389602 -1.267278 2 6 0 0.026716 -0.278846 -1.822300 3 6 0 0.742695 0.884448 -1.721136 4 6 0 0.027708 2.123281 -1.739710 5 6 0 -1.335940 2.084236 -1.857021 6 6 0 -2.141666 0.942699 -1.295183 7 1 0 -1.932353 -1.177638 -1.806446 8 1 0 0.521783 -1.234856 -1.996346 9 1 0 1.824689 0.901448 -1.805032 10 1 0 0.585391 3.049511 -1.836509 11 1 0 -1.912034 2.987176 -2.061794 12 1 0 -3.088532 0.832319 -1.861681 13 6 0 -2.828726 -0.409743 -4.283594 14 6 0 -1.305518 1.280857 -3.918071 15 6 0 -0.612515 0.090065 -3.894808 16 1 0 -3.183237 -0.633464 -5.298639 17 1 0 -1.046619 2.295591 -4.144390 18 1 0 0.400513 -0.190530 -4.104351 19 1 0 -3.465105 -0.766173 -3.463780 20 8 0 -2.674029 1.030581 -4.160846 21 8 0 -1.502051 -0.982601 -4.126701 22 1 0 -1.283891 -0.746329 -0.218595 23 1 0 -2.440413 1.219841 -0.261821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506405 0.000000 3 C 2.507954 1.369713 0.000000 4 C 2.913672 2.403547 1.430475 0.000000 5 C 2.543380 2.728038 2.403888 1.369242 0.000000 6 C 1.540230 2.543993 2.916224 2.509494 1.505975 7 H 1.108467 2.155464 3.378662 3.839578 3.316336 8 H 2.195973 1.090568 2.148486 3.403977 3.806168 9 H 3.486796 2.150838 1.085375 2.174002 3.375095 10 H 3.996555 3.374949 2.173833 1.085487 2.150277 11 H 3.511184 3.805655 3.403689 2.147708 1.090467 12 H 2.191361 3.307719 3.834158 3.375265 2.153809 13 C 3.350881 3.772088 4.582157 4.587677 3.786370 14 C 3.133881 2.932538 3.029660 2.689318 2.212300 15 C 2.776105 2.200000 2.681881 3.031221 2.941537 16 H 4.427370 4.744943 5.524086 5.529538 4.758480 17 H 3.948693 3.629308 3.326428 2.639386 2.315261 18 H 3.349770 2.314149 2.636737 3.329300 3.638725 19 H 3.059200 3.889056 4.844269 4.849857 3.903825 20 O 3.477341 3.804920 4.200897 3.788836 2.865010 21 O 2.923279 2.853535 3.783054 4.205282 3.818969 22 H 1.110986 2.123228 3.004016 3.502677 3.270970 23 H 2.179098 3.281444 3.517707 3.015291 2.124076 6 7 8 9 10 6 C 0.000000 7 H 2.191125 0.000000 8 H 3.511030 2.462137 0.000000 9 H 3.999203 4.293946 2.509574 0.000000 10 H 3.488342 4.920236 4.287819 2.480126 0.000000 11 H 2.195521 4.172684 4.873736 4.287107 2.508340 12 H 1.108900 2.319424 4.162418 4.914034 4.291187 13 C 3.351380 2.743977 4.139834 5.432933 5.441586 14 C 2.773632 3.300921 3.655252 3.795666 3.322134 15 C 3.134220 2.776742 2.578023 3.311415 3.798670 16 H 4.426829 3.749167 4.999399 6.296076 6.305014 17 H 3.338775 4.279465 4.420185 3.957353 2.925435 18 H 3.954530 3.420090 2.355634 2.916773 3.959186 19 H 3.061788 2.294644 4.274144 5.789156 5.797756 20 O 2.916017 3.312026 4.475542 5.079862 4.483575 21 O 3.483300 2.367864 2.949229 4.472917 5.085304 22 H 2.178907 1.768559 2.580603 3.859433 4.529929 23 H 1.110808 2.896877 4.220037 4.546864 3.870765 11 12 13 14 15 11 H 0.000000 12 H 2.463250 0.000000 13 C 4.161224 2.734206 0.000000 14 C 2.593290 2.758454 2.304756 0.000000 15 C 3.666326 3.288648 2.304898 1.377962 0.000000 16 H 5.020175 3.737669 1.098201 3.016027 3.017093 17 H 2.358906 3.394308 3.242548 1.071417 2.261655 18 H 4.429191 4.271911 3.241630 2.260580 1.071852 19 H 4.297118 2.294277 1.097321 3.010071 3.009352 20 O 2.968994 2.344628 1.453799 1.412232 2.281488 21 O 4.493446 3.307744 1.453563 2.281533 1.412678 22 H 4.210821 2.906646 4.361654 4.218540 3.829470 23 H 2.577317 1.769119 4.356717 3.828821 4.220923 16 17 18 19 20 16 H 0.000000 17 H 3.804838 0.000000 18 H 3.803390 2.876907 0.000000 19 H 1.861120 3.960644 3.960391 0.000000 20 O 2.079161 2.061306 3.308642 2.083273 0.000000 21 O 2.078875 3.309724 2.060977 2.083239 2.329720 22 H 5.424676 4.972066 4.271444 3.910156 4.542162 23 H 5.418123 4.263125 4.982473 3.904713 3.910600 21 22 23 21 O 0.000000 22 H 3.921315 0.000000 23 H 4.546269 2.281499 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694255 0.754388 1.435277 2 6 0 -1.125657 1.363954 0.127004 3 6 0 -2.019763 0.728927 -0.693623 4 6 0 -2.028831 -0.701458 -0.706897 5 6 0 -1.144159 -1.363901 0.101402 6 6 0 -0.696185 -0.785742 1.417842 7 1 0 0.304213 1.139450 1.724219 8 1 0 -0.946796 2.436752 0.046691 9 1 0 -2.585982 1.264554 -1.448963 10 1 0 -2.602500 -1.215412 -1.471773 11 1 0 -0.977784 -2.436643 -0.001855 12 1 0 0.305838 -1.179613 1.683313 13 6 0 2.381961 -0.006215 0.345878 14 6 0 0.643434 -0.680696 -1.008560 15 6 0 0.644847 0.697207 -0.995834 16 1 0 3.414602 -0.005917 -0.027885 17 1 0 0.306345 -1.424494 -1.702150 18 1 0 0.315436 1.452324 -1.681511 19 1 0 2.266779 -0.014366 1.437107 20 8 0 1.697654 -1.165300 -0.203464 21 8 0 1.703663 1.164344 -0.185677 22 1 0 -1.393661 1.116831 2.218702 23 1 0 -1.385376 -1.164593 2.202304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003814 1.0903801 1.0135371 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0642943602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 0.000080 0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.829884058459E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023411 0.000024807 0.000037156 2 6 0.005881698 -0.003405926 0.019111496 3 6 0.000011860 0.000029999 0.000001416 4 6 0.000017353 -0.000001631 0.000004800 5 6 -0.000290961 0.007235731 0.018556544 6 6 0.000066738 0.000022478 0.000018301 7 1 -0.000009405 -0.000011617 -0.000096851 8 1 0.000005488 -0.000003110 0.000009278 9 1 -0.000004243 -0.000001931 0.000001138 10 1 -0.000004650 -0.000002451 0.000000312 11 1 -0.000000687 0.000003598 0.000006195 12 1 -0.000079833 -0.000025871 0.000114767 13 6 0.000002764 -0.000036923 0.000002427 14 6 0.000270613 -0.007267757 -0.018584899 15 6 -0.005873390 0.003410112 -0.019135323 16 1 0.000009529 0.000010255 0.000000922 17 1 -0.000005717 0.000006417 0.000003396 18 1 -0.000012261 -0.000009016 -0.000006618 19 1 0.000002099 0.000010257 0.000003470 20 8 0.000036617 0.000037231 -0.000066800 21 8 -0.000022758 -0.000004151 0.000089851 22 1 -0.000017592 -0.000015607 -0.000031948 23 1 -0.000006673 -0.000004894 -0.000039030 ------------------------------------------------------------------- Cartesian Forces: Max 0.019135323 RMS 0.004843744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019107050 RMS 0.002353940 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -3.71D-07 DEPred=-2.68D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 5.19D-03 DXMaxT set to 2.08D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00398 0.00851 0.01638 0.01678 0.02177 Eigenvalues --- 0.02223 0.02246 0.02267 0.02307 0.02436 Eigenvalues --- 0.02557 0.03000 0.03529 0.04369 0.04810 Eigenvalues --- 0.05216 0.05783 0.05983 0.06961 0.07127 Eigenvalues --- 0.07790 0.07844 0.08563 0.08774 0.09760 Eigenvalues --- 0.11489 0.12866 0.13882 0.14320 0.15137 Eigenvalues --- 0.15288 0.15689 0.15935 0.18494 0.19771 Eigenvalues --- 0.19959 0.20725 0.21999 0.27854 0.30001 Eigenvalues --- 0.31198 0.32072 0.32915 0.33451 0.33721 Eigenvalues --- 0.33727 0.33915 0.34635 0.34774 0.35706 Eigenvalues --- 0.36739 0.37242 0.37968 0.39796 0.40193 Eigenvalues --- 0.42138 0.45530 0.45807 0.46849 0.55310 Eigenvalues --- 0.590281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.42469066D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55070 -0.53870 -0.09584 0.08995 -0.00612 Iteration 1 RMS(Cart)= 0.00030301 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84669 -0.00014 -0.00006 -0.00001 -0.00007 2.84662 R2 2.91061 0.00001 0.00005 -0.00001 0.00004 2.91065 R3 2.09470 0.00062 0.00002 0.00006 0.00008 2.09478 R4 2.09946 -0.00003 0.00001 -0.00005 -0.00003 2.09943 R5 2.58838 0.00005 0.00008 0.00001 0.00010 2.58848 R6 2.06087 0.00000 0.00006 0.00000 0.00006 2.06093 R7 4.15740 0.01911 0.00000 0.00000 0.00000 4.15740 R8 2.70321 0.00007 0.00002 -0.00004 -0.00001 2.70319 R9 2.05106 0.00000 -0.00005 0.00000 -0.00005 2.05101 R10 2.58749 0.00006 0.00012 -0.00006 0.00006 2.58755 R11 2.05127 0.00000 -0.00004 -0.00001 -0.00005 2.05122 R12 2.84588 -0.00011 -0.00004 -0.00002 -0.00006 2.84582 R13 2.06068 0.00000 0.00006 -0.00002 0.00004 2.06073 R14 4.18064 0.01890 0.00000 0.00000 0.00000 4.18064 R15 2.09552 0.00060 0.00002 0.00003 0.00005 2.09557 R16 2.09912 -0.00004 -0.00003 -0.00005 -0.00008 2.09904 R17 4.47462 0.00095 0.00060 -0.00010 0.00050 4.47511 R18 4.43071 0.00102 0.00128 0.00092 0.00220 4.43290 R19 2.07530 -0.00001 -0.00003 0.00000 -0.00004 2.07526 R20 2.07364 0.00000 0.00007 -0.00001 0.00005 2.07369 R21 2.74728 0.00008 0.00003 0.00003 0.00005 2.74734 R22 2.74684 0.00004 -0.00011 0.00003 -0.00008 2.74675 R23 2.60397 -0.00017 0.00006 0.00002 0.00009 2.60406 R24 2.02468 0.00000 -0.00002 0.00002 0.00000 2.02469 R25 2.66873 -0.00030 -0.00018 0.00002 -0.00016 2.66857 R26 2.02551 -0.00001 -0.00006 -0.00001 -0.00006 2.02544 R27 2.66958 -0.00029 -0.00001 0.00001 0.00000 2.66958 A1 1.97625 0.00007 -0.00002 -0.00002 -0.00004 1.97621 A2 1.92173 0.00085 0.00015 0.00006 0.00021 1.92194 A3 1.87561 -0.00057 0.00004 0.00003 0.00007 1.87568 A4 1.92991 -0.00061 0.00015 -0.00004 0.00010 1.93001 A5 1.91071 0.00035 -0.00016 0.00006 -0.00010 1.91061 A6 1.84411 -0.00010 -0.00018 -0.00008 -0.00027 1.84384 A7 2.11725 -0.00007 0.00001 0.00000 0.00001 2.11726 A8 1.99879 0.00003 0.00004 -0.00001 0.00003 1.99882 A9 2.11648 0.00005 -0.00008 -0.00001 -0.00009 2.11639 A10 2.06382 -0.00001 -0.00005 0.00001 -0.00004 2.06377 A11 2.12785 0.00000 0.00004 -0.00002 0.00002 2.12787 A12 2.07567 0.00000 0.00001 0.00001 0.00002 2.07570 A13 2.06485 0.00002 -0.00007 0.00001 -0.00006 2.06479 A14 2.07526 -0.00001 -0.00001 0.00004 0.00003 2.07529 A15 2.12746 -0.00001 0.00005 -0.00002 0.00003 2.12749 A16 2.12056 -0.00008 -0.00003 -0.00004 -0.00007 2.12049 A17 2.11603 0.00004 -0.00003 -0.00002 -0.00005 2.11598 A18 1.99880 0.00003 0.00004 0.00000 0.00004 1.99885 A19 1.97594 0.00002 -0.00005 0.00003 -0.00002 1.97593 A20 1.92978 -0.00057 0.00017 -0.00004 0.00013 1.92992 A21 1.91115 0.00036 -0.00013 0.00006 -0.00007 1.91108 A22 1.91953 0.00086 0.00012 0.00002 0.00013 1.91966 A23 1.87741 -0.00052 0.00009 0.00003 0.00011 1.87753 A24 1.84464 -0.00015 -0.00022 -0.00010 -0.00032 1.84432 A25 1.90262 0.00339 -0.00032 0.00010 -0.00023 1.90239 A26 1.91940 0.00336 -0.00060 -0.00029 -0.00089 1.91851 A27 2.02323 0.00002 -0.00011 0.00006 -0.00005 2.02318 A28 1.89043 -0.00003 0.00003 -0.00007 -0.00004 1.89038 A29 1.89031 -0.00003 0.00011 0.00001 0.00011 1.89043 A30 1.89699 -0.00003 -0.00001 -0.00007 -0.00008 1.89691 A31 1.89722 -0.00001 0.00000 0.00004 0.00004 1.89726 A32 1.85899 0.00010 -0.00001 0.00004 0.00002 1.85901 A33 2.34688 0.00009 -0.00028 0.00003 -0.00024 2.34664 A34 1.91463 0.00011 0.00002 0.00005 0.00007 1.91470 A35 1.94517 -0.00010 0.00023 -0.00004 0.00019 1.94536 A36 2.34374 0.00009 -0.00004 0.00008 0.00005 2.34378 A37 1.91423 0.00015 -0.00005 -0.00002 -0.00008 1.91416 A38 1.94363 -0.00012 0.00006 -0.00006 0.00000 1.94363 A39 1.55100 -0.00062 0.00011 0.00003 0.00014 1.55114 A40 1.58852 0.00094 0.00013 0.00004 0.00016 1.58869 A41 1.86838 -0.00017 0.00002 -0.00005 -0.00003 1.86835 A42 1.54316 -0.00059 0.00012 0.00009 0.00021 1.54337 A43 1.58692 0.00095 0.00013 -0.00004 0.00009 1.58701 A44 1.86835 -0.00018 0.00003 -0.00001 0.00002 1.86837 D1 0.53310 0.00002 0.00009 -0.00020 -0.00011 0.53299 D2 -2.94119 0.00004 -0.00001 -0.00026 -0.00027 -2.94147 D3 2.70361 -0.00008 0.00038 -0.00023 0.00016 2.70377 D4 -0.77068 -0.00007 0.00028 -0.00029 0.00000 -0.77069 D5 -1.57918 -0.00008 0.00027 -0.00028 -0.00001 -1.57919 D6 1.22972 -0.00006 0.00017 -0.00034 -0.00017 1.22955 D7 -0.01154 0.00003 0.00016 0.00029 0.00046 -0.01109 D8 2.15129 0.00073 0.00042 0.00030 0.00072 2.15201 D9 -2.10627 0.00043 0.00018 0.00019 0.00037 -2.10590 D10 -2.17760 -0.00067 -0.00014 0.00027 0.00013 -2.17747 D11 -0.01477 0.00004 0.00012 0.00028 0.00039 -0.01438 D12 2.01086 -0.00027 -0.00013 0.00017 0.00004 2.01090 D13 2.08079 -0.00040 0.00010 0.00035 0.00045 2.08124 D14 -2.03956 0.00031 0.00035 0.00036 0.00071 -2.03885 D15 -0.01394 0.00000 0.00011 0.00026 0.00036 -0.01357 D16 -0.75350 -0.00120 -0.00007 0.00013 0.00007 -0.75343 D17 1.44351 -0.00093 0.00013 0.00012 0.00025 1.44375 D18 -2.77382 -0.00089 -0.00009 0.00012 0.00003 -2.77380 D19 -0.55237 -0.00003 -0.00016 -0.00004 -0.00020 -0.55257 D20 2.78170 0.00000 -0.00014 -0.00005 -0.00019 2.78151 D21 2.94426 -0.00004 -0.00008 0.00003 -0.00005 2.94421 D22 -0.00486 -0.00001 -0.00006 0.00001 -0.00005 -0.00490 D23 0.00050 0.00001 -0.00002 0.00013 0.00011 0.00061 D24 -2.95580 0.00002 0.00014 -0.00005 0.00010 -2.95570 D25 2.95550 -0.00001 -0.00004 0.00014 0.00010 2.95560 D26 -0.00080 0.00000 0.00013 -0.00004 0.00009 -0.00071 D27 0.54574 0.00003 0.00029 -0.00001 0.00028 0.54601 D28 -2.94099 0.00001 0.00022 -0.00023 -0.00001 -2.94100 D29 -2.78699 0.00002 0.00011 0.00018 0.00029 -2.78670 D30 0.00947 0.00000 0.00004 -0.00004 0.00000 0.00948 D31 -0.51438 -0.00005 -0.00036 -0.00022 -0.00058 -0.51496 D32 -2.68281 0.00002 -0.00064 -0.00020 -0.00084 -2.68365 D33 1.59950 0.00005 -0.00049 -0.00010 -0.00059 1.59890 D34 2.95078 -0.00005 -0.00029 -0.00001 -0.00030 2.95048 D35 0.78235 0.00003 -0.00057 0.00001 -0.00056 0.78178 D36 -1.21853 0.00006 -0.00042 0.00011 -0.00031 -1.21884 D37 -1.43658 0.00090 0.00007 -0.00006 0.00001 -1.43658 D38 0.75834 0.00114 0.00022 -0.00004 0.00018 0.75852 D39 2.77998 0.00086 0.00026 -0.00006 0.00020 2.78019 D40 -1.83293 -0.00019 0.00012 -0.00004 0.00009 -1.83285 D41 0.03511 -0.00040 0.00015 -0.00004 0.00011 0.03522 D42 1.82838 0.00021 -0.00015 0.00007 -0.00007 1.82830 D43 -0.03974 0.00040 -0.00017 0.00012 -0.00004 -0.03978 D44 2.65339 -0.00041 -0.00017 0.00012 -0.00005 2.65334 D45 -2.04652 0.00038 0.00000 0.00017 0.00017 -2.04636 D46 0.44150 -0.00039 -0.00004 0.00014 0.00009 0.44160 D47 2.02477 0.00040 0.00013 0.00018 0.00031 2.02508 D48 -1.59981 -0.00041 -0.00004 0.00011 0.00007 -1.59974 D49 -0.01654 0.00038 0.00013 0.00016 0.00029 -0.01626 D50 -2.65514 0.00041 0.00003 -0.00020 -0.00017 -2.65531 D51 2.04886 -0.00040 -0.00014 -0.00019 -0.00033 2.04853 D52 -0.44317 0.00040 -0.00003 -0.00010 -0.00013 -0.44330 D53 -2.02236 -0.00041 -0.00020 -0.00009 -0.00029 -2.02265 D54 1.59799 0.00041 -0.00005 -0.00014 -0.00019 1.59780 D55 0.01880 -0.00040 -0.00022 -0.00013 -0.00035 0.01845 D56 -0.01059 0.00001 -0.00022 -0.00008 -0.00031 -0.01089 D57 -2.67698 -0.00028 -0.00016 -0.00005 -0.00021 -2.67719 D58 2.67027 0.00026 -0.00022 0.00001 -0.00021 2.67007 D59 0.00388 -0.00003 -0.00015 0.00004 -0.00010 0.00378 D60 1.56368 -0.00058 0.00016 -0.00009 0.00008 1.56376 D61 0.00816 -0.00022 0.00001 -0.00013 -0.00012 0.00804 D62 -1.92579 -0.00035 0.00004 0.00000 0.00004 -1.92575 D63 2.80187 0.00001 -0.00012 -0.00004 -0.00016 2.80171 D64 -1.56113 0.00061 0.00007 -0.00003 0.00004 -1.56110 D65 -0.01430 0.00028 0.00023 0.00006 0.00029 -0.01402 D66 1.93982 0.00035 0.00014 -0.00005 0.00009 1.93992 D67 -2.79653 0.00001 0.00030 0.00004 0.00034 -2.79619 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001928 0.001800 NO RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-1.297440D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369300 -0.389629 -1.267225 2 6 0 0.026665 -0.278759 -1.822323 3 6 0 0.742630 0.884601 -1.721127 4 6 0 0.027562 2.123376 -1.739814 5 6 0 -1.336112 2.084147 -1.857129 6 6 0 -2.141616 0.942715 -1.294854 7 1 0 -1.932477 -1.177751 -1.806191 8 1 0 0.521870 -1.234735 -1.996345 9 1 0 1.824605 0.901649 -1.804921 10 1 0 0.585142 3.049630 -1.836681 11 1 0 -1.912283 2.987047 -2.061990 12 1 0 -3.088934 0.832401 -1.860660 13 6 0 -2.828666 -0.409654 -4.283857 14 6 0 -1.305362 1.280726 -3.918158 15 6 0 -0.612425 0.089842 -3.894929 16 1 0 -3.183063 -0.633158 -5.298970 17 1 0 -1.046127 2.295386 -4.144431 18 1 0 0.400497 -0.190887 -4.104625 19 1 0 -3.465331 -0.766027 -3.464205 20 8 0 -2.673830 1.030667 -4.160903 21 8 0 -1.502149 -0.982694 -4.126707 22 1 0 -1.283849 -0.746433 -0.218588 23 1 0 -2.439906 1.219813 -0.261397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506368 0.000000 3 C 2.507974 1.369764 0.000000 4 C 2.913719 2.403552 1.430467 0.000000 5 C 2.543355 2.727948 2.403867 1.369273 0.000000 6 C 1.540251 2.543947 2.916154 2.509438 1.505941 7 H 1.108508 2.155617 3.378865 3.839740 3.316358 8 H 2.195985 1.090597 2.148503 3.403977 3.806109 9 H 3.486767 2.150873 1.085349 2.173987 3.375079 10 H 3.996577 3.374949 2.173824 1.085461 2.150300 11 H 3.511185 3.805582 3.403679 2.147725 1.090490 12 H 2.191498 3.308037 3.834459 3.375466 2.153896 13 C 3.351152 3.772162 4.582230 4.587639 3.786261 14 C 3.133947 2.932375 3.029544 2.689225 2.212300 15 C 2.776253 2.200000 2.682020 3.031397 2.941701 16 H 4.427641 4.745000 5.524094 5.529393 4.758281 17 H 3.948679 3.628953 3.326015 2.639050 2.315268 18 H 3.350004 2.314385 2.637195 3.329749 3.639070 19 H 3.059697 3.889376 4.844567 4.849998 3.903814 20 O 3.477415 3.804765 4.200720 3.788563 2.864732 21 O 2.923356 2.853591 3.783205 4.205347 3.818909 22 H 1.110968 2.123236 3.004082 3.502818 3.271045 23 H 2.179034 3.281186 3.517344 3.015052 2.124099 6 7 8 9 10 6 C 0.000000 7 H 2.191251 0.000000 8 H 3.511059 2.462362 0.000000 9 H 3.999095 4.294132 2.509561 0.000000 10 H 3.488248 4.920375 4.287807 2.480141 0.000000 11 H 2.195538 4.172696 4.873691 4.287109 2.508348 12 H 1.108926 2.319714 4.162856 4.914343 4.291330 13 C 3.351877 2.744441 4.139996 5.433007 5.441452 14 C 2.774039 3.301180 3.655091 3.795545 3.321984 15 C 3.134677 2.777077 2.577935 3.311537 3.798802 16 H 4.427293 3.749673 4.999575 6.296089 6.304739 17 H 3.339147 4.279681 4.419802 3.956882 2.925002 18 H 3.955023 3.420449 2.355673 2.917252 3.959624 19 H 3.062369 2.295249 4.274585 5.789455 5.797793 20 O 2.916372 3.312308 4.475474 5.079686 4.483204 21 O 3.483605 2.368126 2.949342 4.473112 5.085336 22 H 2.178838 1.768399 2.580597 3.859418 4.530061 23 H 1.110763 2.896927 4.219831 4.546399 3.870486 11 12 13 14 15 11 H 0.000000 12 H 2.463238 0.000000 13 C 4.161013 2.735383 0.000000 14 C 2.593308 2.759605 2.304685 0.000000 15 C 3.666483 3.289793 2.304883 1.378008 0.000000 16 H 5.019841 3.738809 1.098182 3.015850 3.016991 17 H 2.359064 3.395438 3.242549 1.071418 2.261587 18 H 4.429513 4.273012 3.241524 2.260614 1.071818 19 H 4.296945 2.295213 1.097348 3.010106 3.009502 20 O 2.968639 2.345792 1.453828 1.412147 2.281510 21 O 4.493341 3.308689 1.453519 2.281510 1.412679 22 H 4.210931 2.906450 4.361914 4.218608 3.829575 23 H 2.577526 1.768890 4.357349 3.829204 4.221265 16 17 18 19 20 16 H 0.000000 17 H 3.804710 0.000000 18 H 3.803152 2.876780 0.000000 19 H 1.861099 3.960745 3.960499 0.000000 20 O 2.079141 2.061359 3.308603 2.083260 0.000000 21 O 2.078905 3.309695 2.060949 2.083251 2.329727 22 H 5.424953 4.972064 4.271643 3.910662 4.542244 23 H 5.418757 4.263500 4.982808 3.905514 3.911093 21 22 23 21 O 0.000000 22 H 3.921334 0.000000 23 H 4.546542 2.281321 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694433 0.754411 1.435273 2 6 0 -1.125575 1.363924 0.126932 3 6 0 -2.019668 0.728931 -0.693820 4 6 0 -2.028685 -0.701445 -0.707158 5 6 0 -1.144074 -1.363842 0.101298 6 6 0 -0.696702 -0.785741 1.417929 7 1 0 0.303997 1.139389 1.724615 8 1 0 -0.946737 2.436754 0.046600 9 1 0 -2.585840 1.264580 -1.449142 10 1 0 -2.602200 -1.215401 -1.472114 11 1 0 -0.977640 -2.436596 -0.001978 12 1 0 0.304987 -1.179973 1.684233 13 6 0 2.382032 -0.006454 0.345929 14 6 0 0.643510 -0.680513 -1.008602 15 6 0 0.645115 0.697435 -0.995765 16 1 0 3.414626 -0.006342 -0.027909 17 1 0 0.306249 -1.424023 -1.702422 18 1 0 0.316059 1.452664 -1.681436 19 1 0 2.266985 -0.014838 1.437198 20 8 0 1.697477 -1.165392 -0.203490 21 8 0 1.703845 1.164256 -0.185314 22 1 0 -1.393852 1.116944 2.218620 23 1 0 -1.386331 -1.164304 2.202082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002976 1.0903333 1.0135283 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0599046247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000054 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.829904773394E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014638 0.000021259 0.000033528 2 6 0.005919235 -0.003399526 0.019090883 3 6 -0.000025212 0.000009746 -0.000006169 4 6 0.000003375 -0.000026229 0.000007068 5 6 -0.000276812 0.007264199 0.018555826 6 6 0.000034653 -0.000010898 -0.000015531 7 1 0.000009622 0.000016823 -0.000109777 8 1 -0.000003502 0.000007410 0.000011306 9 1 0.000005065 -0.000004479 -0.000001740 10 1 -0.000000155 0.000006699 -0.000003316 11 1 0.000002504 -0.000009247 0.000003411 12 1 -0.000049006 -0.000033984 0.000094451 13 6 -0.000029565 -0.000023377 0.000032667 14 6 0.000328295 -0.007271204 -0.018558760 15 6 -0.005906620 0.003437579 -0.019097815 16 1 0.000012041 0.000004406 -0.000008345 17 1 -0.000016577 0.000010147 -0.000002359 18 1 0.000002348 -0.000008697 0.000000413 19 1 0.000013637 0.000011040 -0.000003504 20 8 0.000011695 0.000026711 -0.000074459 21 8 -0.000014881 -0.000022890 0.000082526 22 1 -0.000005509 -0.000017549 -0.000017686 23 1 0.000000005 0.000012061 -0.000012619 ------------------------------------------------------------------- Cartesian Forces: Max 0.019097815 RMS 0.004841107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019087803 RMS 0.002351210 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -2.07D-07 DEPred=-1.30D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 3.47D-03 DXMaxT set to 2.08D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00398 0.00738 0.01645 0.01701 0.02071 Eigenvalues --- 0.02183 0.02242 0.02283 0.02316 0.02403 Eigenvalues --- 0.02448 0.03052 0.03363 0.04214 0.04565 Eigenvalues --- 0.05126 0.05564 0.05965 0.06887 0.07097 Eigenvalues --- 0.07739 0.07874 0.08394 0.08798 0.08916 Eigenvalues --- 0.11582 0.12309 0.13497 0.13958 0.15077 Eigenvalues --- 0.15175 0.15683 0.15914 0.18445 0.19340 Eigenvalues --- 0.19946 0.20808 0.22782 0.27983 0.30023 Eigenvalues --- 0.31490 0.32202 0.32866 0.33719 0.33728 Eigenvalues --- 0.33902 0.34255 0.34731 0.34778 0.35760 Eigenvalues --- 0.36849 0.37285 0.37507 0.39744 0.40149 Eigenvalues --- 0.42626 0.45553 0.46662 0.47335 0.55784 Eigenvalues --- 0.614031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.41831704D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.18404 -1.24725 -0.04771 0.13447 -0.02355 Iteration 1 RMS(Cart)= 0.00034993 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84662 -0.00013 -0.00006 0.00001 -0.00005 2.84657 R2 2.91065 0.00000 0.00001 0.00000 0.00001 2.91066 R3 2.09478 0.00059 0.00010 0.00003 0.00012 2.09490 R4 2.09943 -0.00001 -0.00007 -0.00001 -0.00007 2.09935 R5 2.58848 0.00001 0.00009 -0.00002 0.00007 2.58854 R6 2.06093 -0.00001 0.00005 -0.00001 0.00003 2.06096 R7 4.15740 0.01909 0.00000 0.00000 0.00000 4.15740 R8 2.70319 0.00007 -0.00003 0.00000 -0.00003 2.70316 R9 2.05101 0.00001 -0.00005 0.00001 -0.00004 2.05098 R10 2.58755 0.00005 0.00005 0.00004 0.00009 2.58764 R11 2.05122 0.00001 -0.00004 0.00001 -0.00003 2.05120 R12 2.84582 -0.00010 -0.00007 0.00002 -0.00004 2.84577 R13 2.06073 -0.00001 0.00003 0.00000 0.00003 2.06076 R14 4.18064 0.01887 0.00000 0.00000 0.00000 4.18064 R15 2.09557 0.00059 0.00007 0.00004 0.00011 2.09567 R16 2.09904 -0.00001 -0.00012 0.00001 -0.00011 2.09893 R17 4.47511 0.00094 0.00025 -0.00066 -0.00041 4.47470 R18 4.43290 0.00101 0.00204 0.00064 0.00267 4.43558 R19 2.07526 0.00000 -0.00003 0.00001 -0.00003 2.07524 R20 2.07369 -0.00001 0.00004 -0.00003 0.00001 2.07370 R21 2.74734 0.00007 0.00010 -0.00001 0.00009 2.74743 R22 2.74675 0.00006 -0.00006 -0.00004 -0.00010 2.74666 R23 2.60406 -0.00020 0.00007 -0.00003 0.00004 2.60410 R24 2.02469 0.00001 0.00002 0.00000 0.00002 2.02471 R25 2.66857 -0.00028 -0.00010 -0.00002 -0.00013 2.66844 R26 2.02544 0.00000 -0.00006 0.00001 -0.00005 2.02539 R27 2.66958 -0.00028 0.00005 0.00002 0.00007 2.66964 A1 1.97621 0.00008 -0.00004 0.00001 -0.00003 1.97617 A2 1.92194 0.00084 0.00024 -0.00007 0.00017 1.92211 A3 1.87568 -0.00057 0.00008 0.00004 0.00012 1.87580 A4 1.93001 -0.00061 0.00005 -0.00004 0.00001 1.93002 A5 1.91061 0.00036 -0.00004 0.00008 0.00004 1.91066 A6 1.84384 -0.00010 -0.00031 -0.00002 -0.00033 1.84351 A7 2.11726 -0.00008 0.00001 0.00004 0.00004 2.11730 A8 1.99882 0.00003 0.00002 -0.00001 0.00001 1.99883 A9 2.11639 0.00006 -0.00009 -0.00002 -0.00011 2.11629 A10 2.06377 0.00000 -0.00004 0.00002 -0.00002 2.06375 A11 2.12787 -0.00001 0.00000 -0.00003 -0.00002 2.12785 A12 2.07570 0.00000 0.00003 0.00002 0.00005 2.07574 A13 2.06479 0.00003 -0.00005 -0.00001 -0.00006 2.06474 A14 2.07529 -0.00001 0.00004 -0.00001 0.00003 2.07532 A15 2.12749 -0.00002 0.00001 -0.00001 0.00000 2.12749 A16 2.12049 -0.00009 -0.00009 -0.00003 -0.00012 2.12036 A17 2.11598 0.00005 -0.00005 0.00003 -0.00001 2.11596 A18 1.99885 0.00003 0.00004 0.00001 0.00005 1.99889 A19 1.97593 0.00002 0.00000 0.00000 0.00000 1.97592 A20 1.92992 -0.00058 0.00006 -0.00005 0.00001 1.92993 A21 1.91108 0.00036 0.00000 0.00005 0.00005 1.91113 A22 1.91966 0.00086 0.00017 0.00008 0.00025 1.91991 A23 1.87753 -0.00053 0.00011 -0.00005 0.00006 1.87759 A24 1.84432 -0.00014 -0.00036 -0.00003 -0.00040 1.84392 A25 1.90239 0.00340 -0.00018 0.00025 0.00006 1.90245 A26 1.91851 0.00337 -0.00090 -0.00020 -0.00110 1.91741 A27 2.02318 0.00002 0.00001 0.00006 0.00007 2.02325 A28 1.89038 -0.00003 -0.00007 0.00002 -0.00005 1.89033 A29 1.89043 -0.00003 0.00009 -0.00004 0.00005 1.89047 A30 1.89691 -0.00002 -0.00009 -0.00001 -0.00010 1.89681 A31 1.89726 -0.00002 0.00007 -0.00003 0.00004 1.89730 A32 1.85901 0.00010 0.00000 0.00000 0.00000 1.85901 A33 2.34664 0.00010 -0.00021 0.00006 -0.00015 2.34649 A34 1.91470 0.00011 0.00007 -0.00002 0.00005 1.91476 A35 1.94536 -0.00011 0.00014 -0.00006 0.00007 1.94543 A36 2.34378 0.00008 0.00006 0.00003 0.00010 2.34388 A37 1.91416 0.00015 -0.00008 0.00001 -0.00006 1.91409 A38 1.94363 -0.00012 -0.00003 -0.00004 -0.00007 1.94356 A39 1.55114 -0.00062 0.00001 0.00007 0.00008 1.55123 A40 1.58869 0.00092 0.00023 -0.00005 0.00018 1.58887 A41 1.86835 -0.00016 -0.00003 0.00002 -0.00001 1.86834 A42 1.54337 -0.00060 0.00009 0.00011 0.00020 1.54357 A43 1.58701 0.00094 0.00014 0.00001 0.00014 1.58715 A44 1.86837 -0.00019 0.00004 -0.00001 0.00003 1.86840 D1 0.53299 0.00002 -0.00014 -0.00018 -0.00032 0.53267 D2 -2.94147 0.00004 -0.00034 -0.00018 -0.00052 -2.94199 D3 2.70377 -0.00008 0.00008 -0.00028 -0.00020 2.70357 D4 -0.77069 -0.00006 -0.00012 -0.00028 -0.00040 -0.77109 D5 -1.57919 -0.00008 -0.00012 -0.00032 -0.00044 -1.57962 D6 1.22955 -0.00006 -0.00032 -0.00032 -0.00064 1.22891 D7 -0.01109 0.00002 0.00049 0.00019 0.00068 -0.01041 D8 2.15201 0.00073 0.00075 0.00026 0.00102 2.15303 D9 -2.10590 0.00043 0.00034 0.00022 0.00057 -2.10533 D10 -2.17747 -0.00066 0.00017 0.00031 0.00048 -2.17700 D11 -0.01438 0.00004 0.00043 0.00038 0.00081 -0.01356 D12 2.01090 -0.00026 0.00002 0.00034 0.00036 2.01126 D13 2.08124 -0.00040 0.00053 0.00031 0.00084 2.08208 D14 -2.03885 0.00030 0.00080 0.00038 0.00118 -2.03767 D15 -0.01357 0.00000 0.00039 0.00034 0.00073 -0.01284 D16 -0.75343 -0.00120 0.00014 0.00012 0.00026 -0.75317 D17 1.44375 -0.00094 0.00029 0.00006 0.00035 1.44410 D18 -2.77380 -0.00089 0.00009 0.00012 0.00022 -2.77358 D19 -0.55257 -0.00003 -0.00020 0.00010 -0.00010 -0.55267 D20 2.78151 0.00000 -0.00018 0.00006 -0.00012 2.78139 D21 2.94421 -0.00004 0.00000 0.00010 0.00009 2.94430 D22 -0.00490 -0.00001 0.00001 0.00006 0.00007 -0.00483 D23 0.00061 0.00001 0.00012 -0.00004 0.00008 0.00069 D24 -2.95570 0.00002 0.00011 0.00010 0.00021 -2.95549 D25 2.95560 -0.00001 0.00010 -0.00001 0.00009 2.95569 D26 -0.00071 0.00000 0.00009 0.00013 0.00022 -0.00049 D27 0.54601 0.00003 0.00027 0.00005 0.00033 0.54634 D28 -2.94100 0.00002 -0.00008 0.00010 0.00002 -2.94098 D29 -2.78670 0.00001 0.00029 -0.00009 0.00020 -2.78650 D30 0.00948 0.00001 -0.00006 -0.00004 -0.00010 0.00937 D31 -0.51496 -0.00004 -0.00060 -0.00014 -0.00073 -0.51569 D32 -2.68365 0.00004 -0.00080 -0.00014 -0.00094 -2.68459 D33 1.59890 0.00005 -0.00052 -0.00011 -0.00063 1.59827 D34 2.95048 -0.00004 -0.00025 -0.00018 -0.00044 2.95004 D35 0.78178 0.00004 -0.00046 -0.00019 -0.00064 0.78114 D36 -1.21884 0.00005 -0.00017 -0.00016 -0.00033 -1.21918 D37 -1.43658 0.00090 -0.00006 0.00002 -0.00004 -1.43662 D38 0.75852 0.00113 0.00010 0.00005 0.00014 0.75866 D39 2.78019 0.00086 0.00012 0.00001 0.00012 2.78031 D40 -1.83285 -0.00020 0.00002 -0.00012 -0.00010 -1.83295 D41 0.03522 -0.00041 0.00005 -0.00013 -0.00007 0.03514 D42 1.82830 0.00020 0.00004 -0.00002 0.00001 1.82831 D43 -0.03978 0.00039 0.00007 -0.00004 0.00002 -0.03976 D44 2.65334 -0.00040 -0.00011 0.00019 0.00008 2.65342 D45 -2.04636 0.00038 0.00013 0.00016 0.00030 -2.04606 D46 0.44160 -0.00038 -0.00002 0.00011 0.00009 0.44169 D47 2.02508 0.00040 0.00023 0.00008 0.00031 2.02539 D48 -1.59974 -0.00040 -0.00005 0.00015 0.00010 -1.59964 D49 -0.01626 0.00038 0.00020 0.00012 0.00032 -0.01593 D50 -2.65531 0.00041 -0.00013 -0.00013 -0.00025 -2.65557 D51 2.04853 -0.00040 -0.00030 -0.00017 -0.00046 2.04806 D52 -0.44330 0.00040 -0.00001 -0.00010 -0.00012 -0.44341 D53 -2.02265 -0.00041 -0.00018 -0.00014 -0.00032 -2.02297 D54 1.59780 0.00042 -0.00009 -0.00013 -0.00022 1.59759 D55 0.01845 -0.00039 -0.00026 -0.00017 -0.00042 0.01803 D56 -0.01089 0.00001 -0.00031 0.00003 -0.00028 -0.01117 D57 -2.67719 -0.00028 -0.00015 0.00001 -0.00014 -2.67733 D58 2.67007 0.00026 -0.00025 -0.00006 -0.00031 2.66976 D59 0.00378 -0.00002 -0.00010 -0.00008 -0.00018 0.00360 D60 1.56376 -0.00059 0.00001 0.00003 0.00005 1.56381 D61 0.00804 -0.00023 -0.00007 -0.00003 -0.00010 0.00794 D62 -1.92575 -0.00036 -0.00004 0.00000 -0.00004 -1.92580 D63 2.80171 0.00001 -0.00012 -0.00006 -0.00018 2.80152 D64 -1.56110 0.00060 0.00009 0.00004 0.00013 -1.56097 D65 -0.01402 0.00027 0.00022 0.00016 0.00038 -0.01364 D66 1.93992 0.00034 0.00017 0.00001 0.00018 1.94010 D67 -2.79619 0.00001 0.00030 0.00012 0.00043 -2.79576 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002364 0.001800 NO RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-1.405492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369294 -0.389644 -1.267231 2 6 0 0.026639 -0.278644 -1.822314 3 6 0 0.742565 0.884780 -1.721115 4 6 0 0.027428 2.123495 -1.739915 5 6 0 -1.336289 2.084090 -1.857238 6 6 0 -2.141529 0.942758 -1.294445 7 1 0 -1.932648 -1.177675 -1.806279 8 1 0 0.522016 -1.234582 -1.996173 9 1 0 1.824528 0.901841 -1.804815 10 1 0 0.584902 3.049775 -1.836977 11 1 0 -1.912561 2.986920 -2.062208 12 1 0 -3.089412 0.832411 -1.859410 13 6 0 -2.828613 -0.409592 -4.284074 14 6 0 -1.305170 1.280603 -3.918236 15 6 0 -0.612322 0.089642 -3.895016 16 1 0 -3.182762 -0.632912 -5.299299 17 1 0 -1.045701 2.295203 -4.144558 18 1 0 0.400469 -0.191300 -4.104919 19 1 0 -3.465572 -0.765839 -3.464588 20 8 0 -2.673608 1.030747 -4.160963 21 8 0 -1.502266 -0.982804 -4.126580 22 1 0 -1.283976 -0.746886 -0.218775 23 1 0 -2.439286 1.219886 -0.260904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506342 0.000000 3 C 2.508010 1.369798 0.000000 4 C 2.913783 2.403552 1.430451 0.000000 5 C 2.543336 2.727875 2.403853 1.369321 0.000000 6 C 1.540254 2.543899 2.916060 2.509374 1.505917 7 H 1.108573 2.155764 3.379015 3.839796 3.316226 8 H 2.195980 1.090616 2.148486 3.403964 3.806072 9 H 3.486750 2.150874 1.085329 2.173987 3.375088 10 H 3.996635 3.374944 2.173818 1.085446 2.150333 11 H 3.511169 3.805517 3.403679 2.147774 1.090507 12 H 2.191552 3.308412 3.834829 3.375777 2.154100 13 C 3.351321 3.772250 4.582299 4.587619 3.786161 14 C 3.133953 2.932209 3.029394 2.689120 2.212300 15 C 2.776324 2.200000 2.682128 3.031551 2.941851 16 H 4.427800 4.745016 5.524036 5.529224 4.758082 17 H 3.948687 3.628694 3.325698 2.638826 2.315350 18 H 3.350205 2.314663 2.637707 3.330267 3.639478 19 H 3.060111 3.889725 4.844859 4.850134 3.903783 20 O 3.477417 3.804618 4.200524 3.788294 2.864455 21 O 2.923251 2.853600 3.783305 4.205381 3.818809 22 H 1.110928 2.123275 3.004368 3.503246 3.271349 23 H 2.179028 3.280911 3.516915 3.014741 2.124084 6 7 8 9 10 6 C 0.000000 7 H 2.191311 0.000000 8 H 3.511083 2.462656 0.000000 9 H 3.998969 4.294271 2.509474 0.000000 10 H 3.488164 4.920400 4.287775 2.480187 0.000000 11 H 2.195560 4.172500 4.873665 4.287148 2.508386 12 H 1.108983 2.319779 4.163361 4.914733 4.291595 13 C 3.352434 2.744480 4.140267 5.433075 5.441286 14 C 2.774512 3.301094 3.655008 3.795394 3.321744 15 C 3.135164 2.777081 2.577964 3.311623 3.798850 16 H 4.427839 3.749765 4.999802 6.296017 6.304376 17 H 3.339625 4.279616 4.419579 3.956523 2.924582 18 H 3.955579 3.420544 2.355848 2.917769 3.960069 19 H 3.062991 2.295529 4.275139 5.789746 5.797790 20 O 2.916809 3.312203 4.475493 5.079496 4.482776 21 O 3.483882 2.367910 2.949532 4.473258 5.085297 22 H 2.178844 1.768198 2.580426 3.859614 4.530554 23 H 1.110705 2.897096 4.219583 4.545869 3.870170 11 12 13 14 15 11 H 0.000000 12 H 2.463334 0.000000 13 C 4.160786 2.736711 0.000000 14 C 2.593315 2.761007 2.304664 0.000000 15 C 3.666610 3.291105 2.304896 1.378029 0.000000 16 H 5.019498 3.740151 1.098169 3.015664 3.016828 17 H 2.359259 3.396825 3.242554 1.071429 2.261546 18 H 4.429883 4.274292 3.241407 2.260653 1.071790 19 H 4.296710 2.296192 1.097354 3.010160 3.009676 20 O 2.968263 2.347207 1.453877 1.412079 2.281513 21 O 4.493182 3.309698 1.453469 2.281505 1.412715 22 H 4.211256 2.906108 4.361918 4.218669 3.829576 23 H 2.577701 1.768621 4.358058 3.829619 4.221613 16 17 18 19 20 16 H 0.000000 17 H 3.804512 0.000000 18 H 3.802777 2.876748 0.000000 19 H 1.861133 3.960823 3.960606 0.000000 20 O 2.079136 2.061359 3.308548 2.083235 0.000000 21 O 2.078884 3.309699 2.060910 2.083237 2.329723 22 H 5.424952 4.972209 4.271785 3.910885 4.542236 23 H 5.419505 4.263937 4.983182 3.906400 3.911667 21 22 23 21 O 0.000000 22 H 3.921001 0.000000 23 H 4.546790 2.281384 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694493 0.754514 1.435201 2 6 0 -1.125497 1.363908 0.126789 3 6 0 -2.019569 0.728900 -0.694032 4 6 0 -2.028563 -0.701461 -0.707350 5 6 0 -1.143992 -1.363786 0.101292 6 6 0 -0.697266 -0.785642 1.418096 7 1 0 0.304073 1.139243 1.724655 8 1 0 -0.946793 2.436778 0.046438 9 1 0 -2.585692 1.264566 -1.449351 10 1 0 -2.601853 -1.215461 -1.472422 11 1 0 -0.977477 -2.436550 -0.001930 12 1 0 0.304078 -1.180204 1.685443 13 6 0 2.382112 -0.006679 0.345965 14 6 0 0.643542 -0.680387 -1.008645 15 6 0 0.645349 0.697581 -0.995757 16 1 0 3.414617 -0.006697 -0.028078 17 1 0 0.306206 -1.423713 -1.702642 18 1 0 0.316725 1.452938 -1.681451 19 1 0 2.267208 -0.015291 1.437253 20 8 0 1.697290 -1.165497 -0.203505 21 8 0 1.703979 1.164142 -0.184964 22 1 0 -1.393592 1.117430 2.218600 23 1 0 -1.387380 -1.163884 2.201895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002095 1.0902959 1.0135302 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0559331846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000046 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.829929408229E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051192 0.000004700 0.000015126 2 6 0.005941191 -0.003400382 0.019079949 3 6 -0.000048632 -0.000003420 -0.000008217 4 6 -0.000030354 -0.000039418 -0.000006866 5 6 -0.000249979 0.007279426 0.018555091 6 6 -0.000011130 -0.000040010 -0.000057502 7 1 0.000034313 0.000043788 -0.000117331 8 1 -0.000011347 0.000012201 0.000006435 9 1 0.000012450 -0.000002995 -0.000003418 10 1 0.000002181 0.000011546 -0.000001651 11 1 0.000006953 -0.000020230 0.000000636 12 1 -0.000003482 -0.000028212 0.000073569 13 6 -0.000044155 0.000009092 0.000054633 14 6 0.000358105 -0.007260619 -0.018539421 15 6 -0.005932459 0.003430388 -0.019063963 16 1 0.000006909 -0.000000205 -0.000012551 17 1 -0.000020720 0.000009651 -0.000002580 18 1 0.000015492 -0.000004862 0.000011410 19 1 0.000016437 0.000007739 -0.000008390 20 8 -0.000015098 0.000008001 -0.000079743 21 8 0.000007083 -0.000029207 0.000076618 22 1 0.000007382 -0.000010948 0.000004694 23 1 0.000010053 0.000023974 0.000023472 ------------------------------------------------------------------- Cartesian Forces: Max 0.019079949 RMS 0.004838341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019065723 RMS 0.002348115 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -2.46D-07 DEPred=-1.41D-07 R= 1.75D+00 Trust test= 1.75D+00 RLast= 4.54D-03 DXMaxT set to 2.08D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00411 0.00573 0.01472 0.01641 0.01813 Eigenvalues --- 0.02181 0.02242 0.02284 0.02316 0.02350 Eigenvalues --- 0.02450 0.02867 0.03453 0.04042 0.04463 Eigenvalues --- 0.05053 0.05684 0.05982 0.06713 0.07085 Eigenvalues --- 0.07607 0.07865 0.08131 0.08719 0.08845 Eigenvalues --- 0.11358 0.11739 0.13595 0.14105 0.15097 Eigenvalues --- 0.15197 0.15682 0.15865 0.18474 0.19066 Eigenvalues --- 0.19990 0.20836 0.22717 0.28549 0.30065 Eigenvalues --- 0.31579 0.32139 0.32870 0.33719 0.33729 Eigenvalues --- 0.33891 0.34016 0.34701 0.34824 0.36768 Eigenvalues --- 0.37040 0.37362 0.39376 0.40024 0.40765 Eigenvalues --- 0.42622 0.45618 0.46843 0.47912 0.55760 Eigenvalues --- 0.650071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.41291981D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.82045 -2.43100 0.31624 0.35752 -0.06322 Iteration 1 RMS(Cart)= 0.00054457 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84657 -0.00013 -0.00001 0.00000 -0.00002 2.84656 R2 2.91066 0.00000 -0.00002 -0.00003 -0.00004 2.91062 R3 2.09490 0.00055 0.00017 0.00001 0.00019 2.09509 R4 2.09935 0.00001 -0.00012 0.00001 -0.00011 2.09924 R5 2.58854 0.00000 0.00004 0.00003 0.00006 2.58861 R6 2.06096 -0.00002 0.00001 0.00001 0.00001 2.06098 R7 4.15740 0.01907 0.00000 0.00000 0.00000 4.15740 R8 2.70316 0.00007 -0.00005 0.00000 -0.00005 2.70311 R9 2.05098 0.00001 -0.00002 0.00001 0.00000 2.05097 R10 2.58764 0.00002 0.00008 -0.00003 0.00005 2.58769 R11 2.05120 0.00001 -0.00001 0.00000 -0.00001 2.05119 R12 2.84577 -0.00010 -0.00002 -0.00001 -0.00003 2.84574 R13 2.06076 -0.00002 0.00000 -0.00002 -0.00001 2.06075 R14 4.18064 0.01884 0.00000 0.00000 0.00000 4.18064 R15 2.09567 0.00057 0.00016 -0.00003 0.00013 2.09580 R16 2.09893 0.00003 -0.00013 0.00004 -0.00009 2.09884 R17 4.47470 0.00093 -0.00126 -0.00101 -0.00226 4.47244 R18 4.43558 0.00100 0.00299 0.00070 0.00369 4.43926 R19 2.07524 0.00001 -0.00002 0.00001 -0.00001 2.07523 R20 2.07370 -0.00002 -0.00004 0.00001 -0.00003 2.07367 R21 2.74743 0.00006 0.00009 -0.00002 0.00007 2.74750 R22 2.74666 0.00008 -0.00010 0.00007 -0.00003 2.74662 R23 2.60410 -0.00021 -0.00001 0.00000 -0.00001 2.60409 R24 2.02471 0.00000 0.00003 0.00000 0.00004 2.02474 R25 2.66844 -0.00027 -0.00011 0.00006 -0.00005 2.66840 R26 2.02539 0.00001 -0.00004 0.00001 -0.00003 2.02536 R27 2.66964 -0.00028 0.00008 0.00001 0.00009 2.66974 A1 1.97617 0.00008 -0.00003 -0.00001 -0.00004 1.97614 A2 1.92211 0.00083 0.00011 -0.00005 0.00006 1.92217 A3 1.87580 -0.00057 0.00016 0.00002 0.00018 1.87598 A4 1.93002 -0.00061 -0.00009 -0.00001 -0.00009 1.92993 A5 1.91066 0.00035 0.00020 0.00000 0.00020 1.91086 A6 1.84351 -0.00009 -0.00036 0.00004 -0.00032 1.84319 A7 2.11730 -0.00009 0.00007 0.00003 0.00010 2.11740 A8 1.99883 0.00003 -0.00003 -0.00001 -0.00003 1.99880 A9 2.11629 0.00006 -0.00010 0.00001 -0.00009 2.11619 A10 2.06375 0.00001 0.00001 0.00000 0.00001 2.06376 A11 2.12785 -0.00001 -0.00007 0.00001 -0.00006 2.12778 A12 2.07574 0.00000 0.00007 -0.00002 0.00005 2.07579 A13 2.06474 0.00003 -0.00004 0.00000 -0.00004 2.06470 A14 2.07532 -0.00002 0.00005 0.00001 0.00006 2.07538 A15 2.12749 -0.00002 -0.00003 0.00001 -0.00002 2.12747 A16 2.12036 -0.00009 -0.00015 -0.00002 -0.00018 2.12019 A17 2.11596 0.00005 0.00002 0.00000 0.00002 2.11598 A18 1.99889 0.00003 0.00004 0.00001 0.00004 1.99894 A19 1.97592 0.00002 0.00003 0.00002 0.00004 1.97597 A20 1.92993 -0.00058 -0.00011 0.00002 -0.00009 1.92984 A21 1.91113 0.00035 0.00018 -0.00003 0.00015 1.91128 A22 1.91991 0.00086 0.00031 0.00000 0.00031 1.92022 A23 1.87759 -0.00053 0.00001 -0.00003 -0.00002 1.87757 A24 1.84392 -0.00013 -0.00044 0.00002 -0.00042 1.84350 A25 1.90245 0.00340 0.00037 0.00034 0.00070 1.90316 A26 1.91741 0.00338 -0.00122 -0.00022 -0.00144 1.91596 A27 2.02325 0.00002 0.00020 -0.00002 0.00018 2.02342 A28 1.89033 -0.00003 -0.00009 -0.00001 -0.00010 1.89024 A29 1.89047 -0.00003 -0.00003 0.00003 0.00000 1.89047 A30 1.89681 -0.00002 -0.00013 0.00001 -0.00012 1.89669 A31 1.89730 -0.00002 0.00003 0.00001 0.00005 1.89734 A32 1.85901 0.00010 0.00001 -0.00002 -0.00002 1.85899 A33 2.34649 0.00011 0.00003 -0.00002 0.00000 2.34649 A34 1.91476 0.00011 0.00005 0.00002 0.00007 1.91483 A35 1.94543 -0.00011 -0.00009 0.00002 -0.00007 1.94536 A36 2.34388 0.00007 0.00019 -0.00001 0.00018 2.34406 A37 1.91409 0.00015 -0.00004 -0.00003 -0.00007 1.91402 A38 1.94356 -0.00011 -0.00015 0.00003 -0.00012 1.94344 A39 1.55123 -0.00062 0.00001 -0.00004 -0.00003 1.55120 A40 1.58887 0.00091 0.00019 0.00000 0.00019 1.58907 A41 1.86834 -0.00016 -0.00002 0.00001 -0.00001 1.86832 A42 1.54357 -0.00060 0.00018 0.00007 0.00025 1.54382 A43 1.58715 0.00094 0.00016 -0.00001 0.00014 1.58729 A44 1.86840 -0.00019 0.00001 0.00003 0.00004 1.86844 D1 0.53267 0.00002 -0.00057 -0.00028 -0.00084 0.53183 D2 -2.94199 0.00004 -0.00077 -0.00018 -0.00095 -2.94294 D3 2.70357 -0.00009 -0.00062 -0.00033 -0.00094 2.70262 D4 -0.77109 -0.00006 -0.00082 -0.00023 -0.00105 -0.77214 D5 -1.57962 -0.00008 -0.00091 -0.00028 -0.00119 -1.58082 D6 1.22891 -0.00006 -0.00111 -0.00019 -0.00130 1.22760 D7 -0.01041 0.00002 0.00089 0.00037 0.00125 -0.00915 D8 2.15303 0.00072 0.00123 0.00039 0.00162 2.15465 D9 -2.10533 0.00043 0.00073 0.00042 0.00115 -2.10419 D10 -2.17700 -0.00066 0.00083 0.00044 0.00127 -2.17573 D11 -0.01356 0.00004 0.00118 0.00046 0.00164 -0.01193 D12 2.01126 -0.00024 0.00068 0.00049 0.00116 2.01243 D13 2.08208 -0.00041 0.00121 0.00039 0.00160 2.08368 D14 -2.03767 0.00029 0.00155 0.00041 0.00196 -2.03571 D15 -0.01284 0.00000 0.00105 0.00044 0.00149 -0.01135 D16 -0.75317 -0.00121 0.00044 0.00005 0.00050 -0.75267 D17 1.44410 -0.00094 0.00042 0.00001 0.00043 1.44453 D18 -2.77358 -0.00089 0.00040 0.00003 0.00043 -2.77315 D19 -0.55267 -0.00002 0.00003 0.00000 0.00003 -0.55264 D20 2.78139 0.00000 -0.00003 0.00009 0.00005 2.78144 D21 2.94430 -0.00004 0.00023 -0.00010 0.00013 2.94443 D22 -0.00483 -0.00001 0.00017 -0.00001 0.00016 -0.00467 D23 0.00069 0.00001 0.00010 0.00015 0.00025 0.00094 D24 -2.95549 0.00002 0.00023 0.00004 0.00027 -2.95522 D25 2.95569 -0.00001 0.00015 0.00007 0.00021 2.95591 D26 -0.00049 0.00000 0.00028 -0.00004 0.00024 -0.00025 D27 0.54634 0.00002 0.00028 -0.00003 0.00025 0.54659 D28 -2.94098 0.00002 -0.00006 -0.00009 -0.00015 -2.94112 D29 -2.78650 0.00001 0.00014 0.00008 0.00023 -2.78627 D30 0.00937 0.00001 -0.00019 0.00002 -0.00017 0.00921 D31 -0.51569 -0.00004 -0.00080 -0.00025 -0.00106 -0.51675 D32 -2.68459 0.00005 -0.00091 -0.00029 -0.00120 -2.68580 D33 1.59827 0.00005 -0.00056 -0.00030 -0.00086 1.59742 D34 2.95004 -0.00004 -0.00049 -0.00019 -0.00068 2.94936 D35 0.78114 0.00004 -0.00060 -0.00023 -0.00083 0.78031 D36 -1.21918 0.00004 -0.00025 -0.00024 -0.00048 -1.21966 D37 -1.43662 0.00090 -0.00010 0.00006 -0.00004 -1.43665 D38 0.75866 0.00113 0.00008 0.00010 0.00018 0.75884 D39 2.78031 0.00085 0.00001 0.00007 0.00008 2.78039 D40 -1.83295 -0.00021 -0.00025 -0.00003 -0.00028 -1.83323 D41 0.03514 -0.00042 -0.00024 -0.00001 -0.00025 0.03490 D42 1.82831 0.00019 0.00011 -0.00004 0.00007 1.82838 D43 -0.03976 0.00038 0.00013 -0.00005 0.00008 -0.03968 D44 2.65342 -0.00039 0.00021 0.00003 0.00023 2.65365 D45 -2.04606 0.00038 0.00041 0.00001 0.00043 -2.04564 D46 0.44169 -0.00038 0.00010 0.00006 0.00016 0.44185 D47 2.02539 0.00039 0.00031 0.00004 0.00035 2.02574 D48 -1.59964 -0.00039 0.00013 0.00004 0.00017 -1.59946 D49 -0.01593 0.00038 0.00033 0.00003 0.00037 -0.01557 D50 -2.65557 0.00041 -0.00035 -0.00001 -0.00036 -2.65592 D51 2.04806 -0.00039 -0.00056 -0.00002 -0.00058 2.04748 D52 -0.44341 0.00040 -0.00010 -0.00001 -0.00011 -0.44352 D53 -2.02297 -0.00041 -0.00032 -0.00002 -0.00033 -2.02330 D54 1.59759 0.00042 -0.00023 0.00000 -0.00024 1.59735 D55 0.01803 -0.00039 -0.00045 -0.00001 -0.00046 0.01757 D56 -0.01117 0.00001 -0.00023 -0.00002 -0.00025 -0.01142 D57 -2.67733 -0.00028 -0.00015 -0.00001 -0.00016 -2.67749 D58 2.66976 0.00027 -0.00028 0.00003 -0.00024 2.66951 D59 0.00360 -0.00002 -0.00020 0.00004 -0.00016 0.00344 D60 1.56381 -0.00060 -0.00002 -0.00009 -0.00011 1.56370 D61 0.00794 -0.00023 -0.00009 -0.00005 -0.00014 0.00780 D62 -1.92580 -0.00036 -0.00003 -0.00007 -0.00010 -1.92589 D63 2.80152 0.00002 -0.00011 -0.00002 -0.00013 2.80139 D64 -1.56097 0.00059 0.00017 -0.00009 0.00008 -1.56089 D65 -0.01364 0.00026 0.00041 -0.00002 0.00039 -0.01325 D66 1.94010 0.00034 0.00014 -0.00008 0.00006 1.94016 D67 -2.79576 0.00000 0.00037 -0.00001 0.00037 -2.79539 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003201 0.001800 NO RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-1.436606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369301 -0.389706 -1.267395 2 6 0 0.026720 -0.278485 -1.822188 3 6 0 0.742495 0.885078 -1.721059 4 6 0 0.027226 2.123684 -1.740173 5 6 0 -1.336517 2.084034 -1.857417 6 6 0 -2.141350 0.942792 -1.293896 7 1 0 -1.932786 -1.177325 -1.807114 8 1 0 0.522355 -1.234362 -1.995693 9 1 0 1.824465 0.902203 -1.804617 10 1 0 0.584529 3.050029 -1.837552 11 1 0 -1.912964 2.986724 -2.062479 12 1 0 -3.089986 0.832385 -1.857716 13 6 0 -2.828628 -0.409473 -4.284241 14 6 0 -1.304869 1.280425 -3.918359 15 6 0 -0.612223 0.089356 -3.894974 16 1 0 -3.182395 -0.632628 -5.299631 17 1 0 -1.045221 2.294974 -4.144797 18 1 0 0.400427 -0.191985 -4.104945 19 1 0 -3.465958 -0.765434 -3.464942 20 8 0 -2.673335 1.030869 -4.161093 21 8 0 -1.502478 -0.982958 -4.126248 22 1 0 -1.284400 -0.747957 -0.219309 23 1 0 -2.438269 1.220034 -0.260195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506333 0.000000 3 C 2.508100 1.369833 0.000000 4 C 2.913921 2.403569 1.430426 0.000000 5 C 2.543342 2.727848 2.403826 1.369348 0.000000 6 C 1.540232 2.543843 2.915881 2.509260 1.505903 7 H 1.108673 2.155876 3.379059 3.839633 3.315800 8 H 2.195956 1.090623 2.148468 3.403956 3.806085 9 H 3.486801 2.150866 1.085327 2.173991 3.375103 10 H 3.996787 3.374966 2.173830 1.085442 2.150340 11 H 3.511127 3.805484 3.403667 2.147803 1.090501 12 H 2.191516 3.308950 3.835278 3.376133 2.154362 13 C 3.351326 3.772516 4.582432 4.587490 3.785954 14 C 3.133863 2.932109 3.029212 2.688876 2.212300 15 C 2.776119 2.200000 2.682227 3.031592 2.941935 16 H 4.427782 4.745150 5.523982 5.528894 4.757768 17 H 3.948668 3.628535 3.325393 2.638503 2.315483 18 H 3.350033 2.314762 2.638179 3.330728 3.639866 19 H 3.060450 3.890316 4.845244 4.850171 3.903603 20 O 3.477359 3.804627 4.200347 3.787891 2.864116 21 O 2.922794 2.853669 3.783437 4.205303 3.818583 22 H 1.110872 2.123360 3.005056 3.504241 3.272046 23 H 2.179084 3.280481 3.516189 3.014231 2.124023 6 7 8 9 10 6 C 0.000000 7 H 2.191298 0.000000 8 H 3.511103 2.463033 0.000000 9 H 3.998772 4.294343 2.509365 0.000000 10 H 3.488040 4.920195 4.287760 2.480259 0.000000 11 H 2.195572 4.171919 4.873686 4.287202 2.508400 12 H 1.109050 2.319614 4.164071 4.915234 4.291900 13 C 3.353078 2.743772 4.140892 5.433259 5.440963 14 C 2.775158 3.300328 3.655071 3.795219 3.321307 15 C 3.135632 2.776243 2.578133 3.311762 3.798787 16 H 4.428503 3.749119 5.000327 6.295990 6.303783 17 H 3.340289 4.278948 4.419520 3.956179 2.923966 18 H 3.956052 3.419766 2.355921 2.918329 3.960508 19 H 3.063668 2.295357 4.276123 5.790187 5.797637 20 O 2.917461 3.311457 4.475787 5.079345 4.482134 21 O 3.484091 2.366712 2.949987 4.473518 5.085147 22 H 2.178929 1.768018 2.580018 3.860216 4.531700 23 H 1.110659 2.897551 4.219160 4.545015 3.869657 11 12 13 14 15 11 H 0.000000 12 H 2.463429 0.000000 13 C 4.160387 2.738347 0.000000 14 C 2.593362 2.762903 2.304662 0.000000 15 C 3.666702 3.292692 2.304953 1.378023 0.000000 16 H 5.018996 3.741870 1.098166 3.015425 3.016638 17 H 2.359565 3.398672 3.242533 1.071449 2.261559 18 H 4.430309 4.275787 3.241333 2.260716 1.071775 19 H 4.296205 2.297293 1.097337 3.010221 3.009883 20 O 2.967779 2.349157 1.453914 1.412054 2.281544 21 O 4.492885 3.310875 1.453451 2.281484 1.412763 22 H 4.211913 2.905512 4.361523 4.218734 3.829286 23 H 2.577862 1.768355 4.358970 3.830197 4.221907 16 17 18 19 20 16 H 0.000000 17 H 3.804210 0.000000 18 H 3.802375 2.876882 0.000000 19 H 1.861218 3.960842 3.960729 0.000000 20 O 2.079095 2.061306 3.308555 2.083167 0.000000 21 O 2.078865 3.309723 2.060859 2.083241 2.329725 22 H 5.424515 4.972534 4.271524 3.910707 4.542138 23 H 5.420517 4.264530 4.983383 3.907509 3.912550 21 22 23 21 O 0.000000 22 H 3.920071 0.000000 23 H 4.547004 2.281682 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694353 0.755021 1.434871 2 6 0 -1.125587 1.363930 0.126321 3 6 0 -2.019568 0.728552 -0.694370 4 6 0 -2.028313 -0.701788 -0.707369 5 6 0 -1.143790 -1.363746 0.101671 6 6 0 -0.697898 -0.785121 1.418529 7 1 0 0.304651 1.139334 1.723749 8 1 0 -0.947236 2.436848 0.045725 9 1 0 -2.585745 1.263993 -1.449805 10 1 0 -2.601288 -1.216114 -1.472453 11 1 0 -0.977125 -2.436520 -0.001136 12 1 0 0.303011 -1.179993 1.687318 13 6 0 2.382202 -0.006855 0.345954 14 6 0 0.643549 -0.680411 -1.008621 15 6 0 0.645482 0.697552 -0.995844 16 1 0 3.414573 -0.006999 -0.028450 17 1 0 0.306200 -1.423777 -1.702598 18 1 0 0.317219 1.453008 -1.681578 19 1 0 2.267490 -0.015586 1.437244 20 8 0 1.697135 -1.165638 -0.203384 21 8 0 1.704019 1.164002 -0.184781 22 1 0 -1.392602 1.118858 2.218521 23 1 0 -1.388721 -1.162761 2.201929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001213 1.0902807 1.0135453 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0531841823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000123 0.000032 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.829969080428E-02 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077755 -0.000024517 -0.000016921 2 6 0.005951327 -0.003385759 0.019085814 3 6 -0.000059133 -0.000033238 -0.000015917 4 6 -0.000046616 -0.000035081 -0.000009133 5 6 -0.000237293 0.007281176 0.018559299 6 6 -0.000072422 -0.000060210 -0.000098483 7 1 0.000064274 0.000067834 -0.000109828 8 1 -0.000015161 0.000013982 -0.000000937 9 1 0.000013143 -0.000000529 -0.000002284 10 1 0.000005625 0.000010717 -0.000000853 11 1 0.000005588 -0.000023464 -0.000008718 12 1 0.000047439 -0.000013852 0.000051335 13 6 -0.000035890 0.000047158 0.000062939 14 6 0.000349571 -0.007234639 -0.018520334 15 6 -0.005952702 0.003404261 -0.019051198 16 1 -0.000001663 -0.000009536 -0.000010048 17 1 -0.000016416 0.000002854 -0.000001114 18 1 0.000023549 0.000004272 0.000018621 19 1 0.000012875 -0.000003057 -0.000010200 20 8 -0.000017383 -0.000010941 -0.000079344 21 8 0.000017103 -0.000028293 0.000069198 22 1 0.000018338 0.000003234 0.000030271 23 1 0.000023603 0.000027627 0.000057836 ------------------------------------------------------------------- Cartesian Forces: Max 0.019085814 RMS 0.004836748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019059765 RMS 0.002346280 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -3.97D-07 DEPred=-1.44D-07 R= 2.76D+00 Trust test= 2.76D+00 RLast= 7.52D-03 DXMaxT set to 2.08D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00321 0.00427 0.01189 0.01634 0.01738 Eigenvalues --- 0.02180 0.02243 0.02288 0.02321 0.02331 Eigenvalues --- 0.02454 0.02794 0.03554 0.03888 0.04467 Eigenvalues --- 0.05031 0.05737 0.06003 0.06529 0.07089 Eigenvalues --- 0.07430 0.07858 0.08193 0.08759 0.08925 Eigenvalues --- 0.11069 0.11815 0.13556 0.14275 0.15103 Eigenvalues --- 0.15214 0.15683 0.15841 0.18520 0.18860 Eigenvalues --- 0.19990 0.20863 0.22211 0.28587 0.30083 Eigenvalues --- 0.31350 0.32081 0.32899 0.33693 0.33721 Eigenvalues --- 0.33738 0.33921 0.34688 0.34803 0.36769 Eigenvalues --- 0.37215 0.37593 0.39534 0.40080 0.42119 Eigenvalues --- 0.44076 0.45608 0.46879 0.48170 0.55656 Eigenvalues --- 0.651851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.41177025D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.83422 -4.70115 1.07462 1.30612 -0.51382 Iteration 1 RMS(Cart)= 0.00098969 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84656 -0.00013 0.00002 -0.00002 0.00000 2.84656 R2 2.91062 0.00000 -0.00012 0.00003 -0.00009 2.91053 R3 2.09509 0.00052 0.00023 -0.00003 0.00020 2.09529 R4 2.09924 0.00003 -0.00011 0.00001 -0.00010 2.09915 R5 2.58861 -0.00003 0.00004 -0.00008 -0.00005 2.58856 R6 2.06098 -0.00002 -0.00002 0.00000 -0.00002 2.06096 R7 4.15740 0.01906 0.00000 0.00000 0.00000 4.15740 R8 2.70311 0.00008 -0.00005 0.00001 -0.00004 2.70308 R9 2.05097 0.00001 0.00006 -0.00003 0.00003 2.05100 R10 2.58769 0.00000 0.00001 -0.00001 0.00000 2.58769 R11 2.05119 0.00001 0.00004 -0.00002 0.00002 2.05121 R12 2.84574 -0.00010 0.00000 0.00001 0.00002 2.84576 R13 2.06075 -0.00002 -0.00007 0.00001 -0.00006 2.06069 R14 4.18064 0.01882 0.00000 0.00000 0.00000 4.18064 R15 2.09580 0.00054 0.00011 -0.00006 0.00005 2.09585 R16 2.09884 0.00005 0.00002 0.00003 0.00005 2.09889 R17 4.47244 0.00093 -0.00538 -0.00123 -0.00661 4.46583 R18 4.43926 0.00098 0.00513 0.00075 0.00588 4.44514 R19 2.07523 0.00001 0.00004 -0.00002 0.00002 2.07525 R20 2.07367 -0.00001 -0.00009 0.00001 -0.00007 2.07359 R21 2.74750 0.00004 0.00002 -0.00001 0.00001 2.74751 R22 2.74662 0.00008 0.00009 -0.00005 0.00004 2.74666 R23 2.60409 -0.00020 -0.00010 0.00003 -0.00007 2.60402 R24 2.02474 0.00000 0.00005 -0.00002 0.00003 2.02478 R25 2.66840 -0.00028 0.00013 -0.00012 0.00001 2.66840 R26 2.02536 0.00002 0.00003 -0.00002 0.00001 2.02537 R27 2.66974 -0.00029 0.00017 -0.00006 0.00011 2.66985 A1 1.97614 0.00009 -0.00002 0.00001 -0.00001 1.97613 A2 1.92217 0.00082 -0.00021 -0.00011 -0.00032 1.92185 A3 1.87598 -0.00058 0.00026 0.00002 0.00028 1.87626 A4 1.92993 -0.00061 -0.00023 0.00008 -0.00015 1.92978 A5 1.91086 0.00035 0.00039 -0.00008 0.00032 1.91117 A6 1.84319 -0.00008 -0.00018 0.00007 -0.00011 1.84309 A7 2.11740 -0.00009 0.00020 0.00006 0.00025 2.11765 A8 1.99880 0.00003 -0.00008 -0.00001 -0.00009 1.99871 A9 2.11619 0.00007 -0.00008 -0.00003 -0.00011 2.11609 A10 2.06376 0.00001 0.00005 0.00003 0.00009 2.06385 A11 2.12778 -0.00001 -0.00011 0.00000 -0.00010 2.12768 A12 2.07579 -0.00001 0.00003 0.00000 0.00003 2.07582 A13 2.06470 0.00003 -0.00002 0.00000 -0.00002 2.06467 A14 2.07538 -0.00002 0.00007 -0.00003 0.00004 2.07542 A15 2.12747 -0.00002 -0.00005 0.00002 -0.00003 2.12744 A16 2.12019 -0.00009 -0.00024 -0.00004 -0.00029 2.11990 A17 2.11598 0.00006 0.00008 0.00004 0.00012 2.11610 A18 1.99894 0.00003 0.00005 0.00002 0.00007 1.99901 A19 1.97597 0.00002 0.00009 -0.00001 0.00009 1.97605 A20 1.92984 -0.00058 -0.00021 0.00009 -0.00011 1.92972 A21 1.91128 0.00034 0.00023 -0.00011 0.00012 1.91140 A22 1.92022 0.00086 0.00037 0.00005 0.00042 1.92064 A23 1.87757 -0.00053 -0.00020 -0.00008 -0.00027 1.87730 A24 1.84350 -0.00012 -0.00032 0.00004 -0.00028 1.84322 A25 1.90316 0.00340 0.00183 0.00030 0.00212 1.90528 A26 1.91596 0.00340 -0.00181 -0.00033 -0.00214 1.91382 A27 2.02342 0.00001 0.00026 -0.00007 0.00019 2.02362 A28 1.89024 -0.00003 -0.00009 0.00004 -0.00004 1.89020 A29 1.89047 -0.00003 -0.00006 -0.00004 -0.00010 1.89037 A30 1.89669 -0.00001 -0.00009 0.00005 -0.00004 1.89664 A31 1.89734 -0.00003 0.00002 -0.00005 -0.00003 1.89732 A32 1.85899 0.00010 -0.00008 0.00008 0.00000 1.85899 A33 2.34649 0.00010 0.00015 0.00001 0.00016 2.34665 A34 1.91483 0.00011 0.00006 0.00000 0.00005 1.91488 A35 1.94536 -0.00011 -0.00022 0.00000 -0.00022 1.94514 A36 2.34406 0.00006 0.00020 -0.00001 0.00019 2.34425 A37 1.91402 0.00016 -0.00007 0.00005 -0.00003 1.91400 A38 1.94344 -0.00010 -0.00014 0.00004 -0.00009 1.94334 A39 1.55120 -0.00062 -0.00007 -0.00019 -0.00026 1.55094 A40 1.58907 0.00090 0.00006 0.00001 0.00007 1.58913 A41 1.86832 -0.00016 0.00003 -0.00004 -0.00001 1.86832 A42 1.54382 -0.00059 0.00046 -0.00005 0.00041 1.54423 A43 1.58729 0.00093 0.00007 0.00014 0.00021 1.58750 A44 1.86844 -0.00020 0.00007 -0.00008 -0.00001 1.86843 D1 0.53183 0.00002 -0.00161 -0.00029 -0.00190 0.52992 D2 -2.94294 0.00004 -0.00151 -0.00024 -0.00175 -2.94469 D3 2.70262 -0.00008 -0.00210 -0.00025 -0.00235 2.70027 D4 -0.77214 -0.00006 -0.00199 -0.00020 -0.00220 -0.77434 D5 -1.58082 -0.00007 -0.00227 -0.00021 -0.00249 -1.58330 D6 1.22760 -0.00005 -0.00217 -0.00016 -0.00233 1.22527 D7 -0.00915 0.00001 0.00208 0.00028 0.00236 -0.00679 D8 2.15465 0.00071 0.00248 0.00041 0.00289 2.15754 D9 -2.10419 0.00044 0.00211 0.00045 0.00256 -2.10162 D10 -2.17573 -0.00066 0.00256 0.00035 0.00290 -2.17282 D11 -0.01193 0.00004 0.00295 0.00048 0.00343 -0.00849 D12 2.01243 -0.00024 0.00258 0.00052 0.00311 2.01553 D13 2.08368 -0.00042 0.00267 0.00026 0.00293 2.08661 D14 -2.03571 0.00028 0.00307 0.00039 0.00346 -2.03225 D15 -0.01135 0.00000 0.00270 0.00043 0.00313 -0.00822 D16 -0.75267 -0.00121 0.00081 0.00001 0.00082 -0.75185 D17 1.44453 -0.00095 0.00046 0.00001 0.00047 1.44500 D18 -2.77315 -0.00089 0.00070 0.00001 0.00071 -2.77244 D19 -0.55264 -0.00002 0.00025 0.00018 0.00043 -0.55221 D20 2.78144 0.00000 0.00038 -0.00006 0.00033 2.78177 D21 2.94443 -0.00004 0.00014 0.00012 0.00025 2.94469 D22 -0.00467 -0.00001 0.00027 -0.00012 0.00015 -0.00452 D23 0.00094 0.00001 0.00045 -0.00007 0.00038 0.00132 D24 -2.95522 0.00002 0.00045 -0.00003 0.00042 -2.95480 D25 2.95591 -0.00001 0.00031 0.00015 0.00046 2.95637 D26 -0.00025 0.00000 0.00031 0.00019 0.00050 0.00025 D27 0.54659 0.00002 0.00016 0.00007 0.00023 0.54681 D28 -2.94112 0.00003 -0.00024 0.00016 -0.00008 -2.94120 D29 -2.78627 0.00001 0.00017 0.00003 0.00020 -2.78607 D30 0.00921 0.00001 -0.00023 0.00011 -0.00011 0.00910 D31 -0.51675 -0.00003 -0.00153 -0.00018 -0.00171 -0.51846 D32 -2.68580 0.00006 -0.00161 -0.00034 -0.00195 -2.68775 D33 1.59742 0.00004 -0.00131 -0.00037 -0.00169 1.59573 D34 2.94936 -0.00004 -0.00117 -0.00027 -0.00144 2.94792 D35 0.78031 0.00004 -0.00125 -0.00043 -0.00168 0.77863 D36 -1.21966 0.00003 -0.00096 -0.00046 -0.00142 -1.22108 D37 -1.43665 0.00090 0.00007 0.00014 0.00021 -1.43644 D38 0.75884 0.00113 0.00031 0.00024 0.00055 0.75939 D39 2.78039 0.00086 0.00009 0.00019 0.00028 2.78067 D40 -1.83323 -0.00021 -0.00060 0.00009 -0.00051 -1.83374 D41 0.03490 -0.00043 -0.00053 0.00000 -0.00052 0.03437 D42 1.82838 0.00018 0.00003 -0.00020 -0.00017 1.82821 D43 -0.03968 0.00036 0.00000 -0.00016 -0.00016 -0.03984 D44 2.65365 -0.00038 0.00062 -0.00021 0.00040 2.65406 D45 -2.04564 0.00037 0.00066 -0.00026 0.00040 -2.04524 D46 0.44185 -0.00037 0.00040 -0.00018 0.00022 0.44207 D47 2.02574 0.00039 0.00045 -0.00023 0.00021 2.02596 D48 -1.59946 -0.00038 0.00046 -0.00019 0.00027 -1.59919 D49 -0.01557 0.00037 0.00050 -0.00024 0.00026 -0.01530 D50 -2.65592 0.00042 -0.00054 0.00031 -0.00023 -2.65615 D51 2.04748 -0.00038 -0.00075 0.00018 -0.00057 2.04691 D52 -0.44352 0.00039 -0.00023 0.00017 -0.00007 -0.44359 D53 -2.02330 -0.00041 -0.00045 0.00003 -0.00041 -2.02372 D54 1.59735 0.00042 -0.00037 0.00024 -0.00014 1.59721 D55 0.01757 -0.00038 -0.00058 0.00010 -0.00048 0.01709 D56 -0.01142 0.00002 -0.00012 0.00001 -0.00011 -0.01153 D57 -2.67749 -0.00028 -0.00004 -0.00024 -0.00028 -2.67776 D58 2.66951 0.00028 -0.00021 0.00001 -0.00020 2.66931 D59 0.00344 -0.00001 -0.00014 -0.00023 -0.00037 0.00307 D60 1.56370 -0.00060 -0.00029 0.00010 -0.00019 1.56350 D61 0.00780 -0.00023 -0.00024 0.00029 0.00006 0.00786 D62 -1.92589 -0.00036 -0.00028 0.00010 -0.00017 -1.92607 D63 2.80139 0.00002 -0.00022 0.00030 0.00008 2.80147 D64 -1.56089 0.00059 -0.00005 0.00009 0.00004 -1.56086 D65 -0.01325 0.00025 0.00045 0.00008 0.00053 -0.01272 D66 1.94016 0.00033 -0.00009 -0.00008 -0.00017 1.93998 D67 -2.79539 0.00000 0.00041 -0.00009 0.00032 -2.79507 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004823 0.001800 NO RMS Displacement 0.000990 0.001200 YES Predicted change in Energy=-3.557706D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369401 -0.389852 -1.268015 2 6 0 0.026962 -0.278243 -1.821873 3 6 0 0.742396 0.885515 -1.720902 4 6 0 0.026930 2.123976 -1.740560 5 6 0 -1.336814 2.084013 -1.857694 6 6 0 -2.141062 0.942841 -1.293172 7 1 0 -1.932697 -1.176429 -1.809667 8 1 0 0.523007 -1.234012 -1.994729 9 1 0 1.824408 0.902774 -1.804103 10 1 0 0.584038 3.050399 -1.838454 11 1 0 -1.913548 2.986412 -2.063071 12 1 0 -3.090817 0.832543 -1.855175 13 6 0 -2.828730 -0.409299 -4.284242 14 6 0 -1.304497 1.280214 -3.918552 15 6 0 -0.612196 0.088995 -3.894700 16 1 0 -3.181957 -0.632647 -5.299791 17 1 0 -1.044700 2.294688 -4.145246 18 1 0 0.400345 -0.192901 -4.104482 19 1 0 -3.466517 -0.764707 -3.465110 20 8 0 -2.672995 1.031035 -4.161511 21 8 0 -1.502837 -0.983199 -4.125410 22 1 0 -1.285524 -0.750088 -0.220582 23 1 0 -2.436255 1.220242 -0.258990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506334 0.000000 3 C 2.508257 1.369808 0.000000 4 C 2.914167 2.403595 1.430407 0.000000 5 C 2.543383 2.727897 2.403794 1.369349 0.000000 6 C 1.540184 2.543796 2.915574 2.509069 1.505913 7 H 1.108780 2.155725 3.378701 3.838957 3.314795 8 H 2.195888 1.090612 2.148374 3.403936 3.806180 9 H 3.486931 2.150798 1.085344 2.174006 3.375134 10 H 3.997081 3.374977 2.173849 1.085455 2.150336 11 H 3.511036 3.805487 3.403658 2.147851 1.090470 12 H 2.191411 3.309910 3.835931 3.376579 2.154695 13 C 3.350768 3.772985 4.582598 4.587220 3.785571 14 C 3.133477 2.932173 3.029063 2.688546 2.212300 15 C 2.775271 2.200000 2.682306 3.031493 2.941864 16 H 4.427135 4.745385 5.523931 5.528476 4.757397 17 H 3.948499 3.628566 3.325195 2.638190 2.315730 18 H 3.349080 2.314521 2.638454 3.330989 3.640072 19 H 3.060333 3.891179 4.845663 4.850025 3.903156 20 O 3.477154 3.804982 4.200315 3.787495 2.863864 21 O 2.921399 2.853688 3.783494 4.205024 3.818100 22 H 1.110820 2.123532 3.006430 3.506154 3.273361 23 H 2.179155 3.279558 3.514691 3.013149 2.123847 6 7 8 9 10 6 C 0.000000 7 H 2.191231 0.000000 8 H 3.511145 2.463340 0.000000 9 H 3.998451 4.294061 2.509151 0.000000 10 H 3.487880 4.919437 4.287695 2.480321 0.000000 11 H 2.195607 4.170591 4.873751 4.287299 2.508482 12 H 1.109075 2.319328 4.165315 4.915993 4.292287 13 C 3.353754 2.741329 4.141999 5.433628 5.440439 14 C 2.776019 3.298050 3.655434 3.795181 3.320681 15 C 3.135990 2.773515 2.578550 3.312079 3.798557 16 H 4.429291 3.746640 5.001182 6.296113 6.303047 17 H 3.341231 4.276929 4.419745 3.956027 2.923213 18 H 3.956277 3.417103 2.355847 2.918939 3.960761 19 H 3.064289 2.294038 4.277682 5.790797 5.797245 20 O 2.918578 3.309397 4.476584 5.079415 4.481371 21 O 3.484040 2.363215 2.950720 4.473915 5.084794 22 H 2.179084 1.767991 2.579257 3.861499 4.533925 23 H 1.110686 2.898656 4.218221 4.543283 3.868637 11 12 13 14 15 11 H 0.000000 12 H 2.463399 0.000000 13 C 4.159568 2.740662 0.000000 14 C 2.593234 2.765660 2.304663 0.000000 15 C 3.666525 3.294858 2.305008 1.377989 0.000000 16 H 5.018247 3.744391 1.098177 3.015247 3.016408 17 H 2.359837 3.401307 3.242472 1.071467 2.261617 18 H 4.430519 4.277749 3.241307 2.260780 1.071781 19 H 4.295151 2.298750 1.097299 3.010257 3.010068 20 O 2.967104 2.352267 1.453918 1.412058 2.281561 21 O 4.492186 3.312486 1.453472 2.281484 1.412823 22 H 4.213148 2.904428 4.360155 4.218705 3.828391 23 H 2.578234 1.768211 4.360286 3.831040 4.222002 16 17 18 19 20 16 H 0.000000 17 H 3.803962 0.000000 18 H 3.801977 2.877137 0.000000 19 H 1.861308 3.960768 3.960857 0.000000 20 O 2.079077 2.061172 3.308579 2.083109 0.000000 21 O 2.078822 3.309807 2.060852 2.083213 2.329745 22 H 5.422971 4.973092 4.270515 3.909464 4.541849 23 H 5.422079 4.265425 4.983081 3.909050 3.914271 21 22 23 21 O 0.000000 22 H 3.917812 0.000000 23 H 4.547046 2.282073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693660 0.756344 1.433948 2 6 0 -1.125948 1.364019 0.125169 3 6 0 -2.019746 0.727644 -0.694908 4 6 0 -2.027984 -0.702689 -0.706886 5 6 0 -1.143425 -1.363731 0.102864 6 6 0 -0.698556 -0.783764 1.419489 7 1 0 0.306327 1.140035 1.720654 8 1 0 -0.948308 2.436985 0.043795 9 1 0 -2.586266 1.262381 -1.450607 10 1 0 -2.600546 -1.217809 -1.471764 11 1 0 -0.976309 -2.436498 0.001035 12 1 0 0.301611 -1.179093 1.690469 13 6 0 2.382249 -0.006847 0.345845 14 6 0 0.643515 -0.680902 -1.008380 15 6 0 0.645412 0.697031 -0.996174 16 1 0 3.414478 -0.006911 -0.028983 17 1 0 0.306236 -1.424701 -1.701955 18 1 0 0.317269 1.452346 -1.682130 19 1 0 2.267775 -0.015363 1.437124 20 8 0 1.697168 -1.165837 -0.203047 21 8 0 1.703764 1.163828 -0.184966 22 1 0 -1.390095 1.122050 2.218269 23 1 0 -1.390765 -1.159967 2.202395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000958 1.0903247 1.0135828 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0548224703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000385 -0.000008 -0.000007 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.830040594309E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081827 -0.000061657 -0.000048304 2 6 0.005934486 -0.003382862 0.019114485 3 6 -0.000029758 -0.000035397 -0.000005240 4 6 -0.000048874 -0.000007879 -0.000014670 5 6 -0.000239414 0.007260745 0.018554640 6 6 -0.000123462 -0.000051137 -0.000097239 7 1 0.000072163 0.000069670 -0.000071098 8 1 -0.000013235 0.000004906 -0.000012770 9 1 0.000008753 0.000005320 -0.000002097 10 1 0.000006559 0.000003995 0.000001730 11 1 0.000001496 -0.000016723 -0.000013198 12 1 0.000091622 0.000004579 0.000022251 13 6 -0.000014393 0.000065501 0.000050899 14 6 0.000312940 -0.007213494 -0.018511738 15 6 -0.005945793 0.003360109 -0.019072301 16 1 -0.000013555 -0.000011308 -0.000001488 17 1 -0.000001608 -0.000005019 0.000003538 18 1 0.000020661 0.000014776 0.000017919 19 1 -0.000000953 -0.000012243 -0.000005971 20 8 -0.000015369 -0.000027566 -0.000065903 21 8 0.000025086 -0.000003211 0.000049475 22 1 0.000023063 0.000022638 0.000041834 23 1 0.000031413 0.000016258 0.000065245 ------------------------------------------------------------------- Cartesian Forces: Max 0.019114485 RMS 0.004837030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019081370 RMS 0.002347139 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 DE= -7.15D-07 DEPred=-3.56D-08 R= 2.01D+01 Trust test= 2.01D+01 RLast= 1.48D-02 DXMaxT set to 2.08D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00219 0.00396 0.01049 0.01658 0.01731 Eigenvalues --- 0.02180 0.02244 0.02290 0.02316 0.02330 Eigenvalues --- 0.02448 0.02782 0.03576 0.03758 0.04496 Eigenvalues --- 0.05024 0.05684 0.06018 0.06342 0.07093 Eigenvalues --- 0.07288 0.07858 0.08330 0.08670 0.09022 Eigenvalues --- 0.11024 0.11968 0.13500 0.14419 0.15057 Eigenvalues --- 0.15205 0.15687 0.15914 0.18048 0.18534 Eigenvalues --- 0.19964 0.20765 0.21505 0.28438 0.30074 Eigenvalues --- 0.31186 0.32070 0.32920 0.33504 0.33720 Eigenvalues --- 0.33735 0.33918 0.34681 0.34783 0.36758 Eigenvalues --- 0.37239 0.37877 0.39320 0.40112 0.41100 Eigenvalues --- 0.45280 0.45896 0.46090 0.47029 0.55348 Eigenvalues --- 0.615681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.41264946D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.91279 -3.41803 -0.04462 2.85303 -1.30316 Iteration 1 RMS(Cart)= 0.00105737 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84656 -0.00014 0.00002 0.00002 0.00004 2.84660 R2 2.91053 0.00001 -0.00007 0.00002 -0.00005 2.91048 R3 2.09529 0.00051 0.00001 -0.00002 -0.00001 2.09528 R4 2.09915 0.00003 0.00004 -0.00003 0.00002 2.09916 R5 2.58856 -0.00001 -0.00016 0.00007 -0.00009 2.58847 R6 2.06096 -0.00001 -0.00004 0.00003 -0.00002 2.06094 R7 4.15740 0.01908 0.00000 0.00000 0.00000 4.15740 R8 2.70308 0.00009 0.00003 0.00002 0.00005 2.70312 R9 2.05100 0.00001 0.00006 0.00000 0.00005 2.05105 R10 2.58769 0.00001 -0.00014 0.00005 -0.00009 2.58760 R11 2.05121 0.00001 0.00004 0.00000 0.00003 2.05124 R12 2.84576 -0.00010 0.00006 0.00003 0.00009 2.84585 R13 2.06069 -0.00001 -0.00008 0.00002 -0.00007 2.06063 R14 4.18064 0.01881 0.00000 0.00000 0.00000 4.18064 R15 2.09585 0.00051 -0.00020 -0.00006 -0.00026 2.09559 R16 2.09889 0.00006 0.00029 -0.00004 0.00025 2.09914 R17 4.46583 0.00095 -0.00795 -0.00059 -0.00855 4.45728 R18 4.44514 0.00096 0.00441 0.00027 0.00468 4.44982 R19 2.07525 0.00001 0.00004 -0.00001 0.00003 2.07529 R20 2.07359 0.00000 -0.00004 0.00003 -0.00001 2.07358 R21 2.74751 0.00004 -0.00017 -0.00002 -0.00018 2.74732 R22 2.74666 0.00009 0.00017 0.00001 0.00018 2.74684 R23 2.60402 -0.00019 -0.00006 -0.00002 -0.00007 2.60395 R24 2.02478 -0.00001 -0.00002 0.00001 -0.00001 2.02477 R25 2.66840 -0.00029 0.00007 0.00002 0.00009 2.66849 R26 2.02537 0.00001 0.00006 -0.00001 0.00004 2.02542 R27 2.66985 -0.00031 -0.00002 0.00000 -0.00002 2.66983 A1 1.97613 0.00008 0.00003 -0.00003 0.00001 1.97614 A2 1.92185 0.00082 -0.00069 0.00007 -0.00062 1.92123 A3 1.87626 -0.00058 0.00017 -0.00002 0.00014 1.87640 A4 1.92978 -0.00061 -0.00002 -0.00002 -0.00004 1.92974 A5 1.91117 0.00034 0.00011 -0.00003 0.00007 1.91125 A6 1.84309 -0.00007 0.00044 0.00004 0.00048 1.84357 A7 2.11765 -0.00009 0.00028 0.00002 0.00031 2.11796 A8 1.99871 0.00003 -0.00009 -0.00001 -0.00010 1.99860 A9 2.11609 0.00006 -0.00001 0.00000 -0.00001 2.11608 A10 2.06385 0.00001 0.00013 -0.00004 0.00009 2.06394 A11 2.12768 0.00000 -0.00004 0.00002 -0.00002 2.12766 A12 2.07582 -0.00001 -0.00006 -0.00002 -0.00008 2.07574 A13 2.06467 0.00003 0.00003 -0.00003 0.00000 2.06468 A14 2.07542 -0.00002 -0.00002 -0.00001 -0.00004 2.07539 A15 2.12744 -0.00001 0.00002 0.00003 0.00005 2.12749 A16 2.11990 -0.00008 -0.00019 0.00000 -0.00019 2.11971 A17 2.11610 0.00005 0.00016 0.00000 0.00017 2.11627 A18 1.99901 0.00003 0.00006 -0.00002 0.00004 1.99905 A19 1.97605 0.00002 0.00008 -0.00002 0.00006 1.97612 A20 1.92972 -0.00057 0.00008 -0.00003 0.00005 1.92977 A21 1.91140 0.00034 -0.00015 -0.00001 -0.00016 1.91124 A22 1.92064 0.00085 0.00012 0.00003 0.00016 1.92079 A23 1.87730 -0.00053 -0.00044 0.00002 -0.00042 1.87687 A24 1.84322 -0.00011 0.00031 0.00002 0.00032 1.84354 A25 1.90528 0.00340 0.00260 0.00013 0.00273 1.90801 A26 1.91382 0.00341 -0.00139 -0.00006 -0.00146 1.91236 A27 2.02362 0.00000 -0.00006 -0.00002 -0.00008 2.02354 A28 1.89020 -0.00003 0.00009 -0.00004 0.00005 1.89025 A29 1.89037 -0.00002 -0.00010 0.00006 -0.00004 1.89034 A30 1.89664 0.00000 0.00015 0.00001 0.00016 1.89680 A31 1.89732 -0.00003 -0.00012 0.00005 -0.00006 1.89726 A32 1.85899 0.00010 0.00006 -0.00008 -0.00002 1.85897 A33 2.34665 0.00009 0.00022 -0.00010 0.00012 2.34677 A34 1.91488 0.00011 0.00000 0.00001 0.00001 1.91489 A35 1.94514 -0.00009 -0.00020 0.00004 -0.00015 1.94499 A36 2.34425 0.00006 0.00002 -0.00006 -0.00004 2.34421 A37 1.91400 0.00015 0.00005 -0.00006 0.00000 1.91399 A38 1.94334 -0.00009 0.00011 0.00006 0.00017 1.94351 A39 1.55094 -0.00062 -0.00039 -0.00042 -0.00081 1.55012 A40 1.58913 0.00089 -0.00023 -0.00003 -0.00026 1.58887 A41 1.86832 -0.00016 -0.00002 0.00004 0.00002 1.86834 A42 1.54423 -0.00059 0.00037 -0.00019 0.00018 1.54441 A43 1.58750 0.00093 0.00009 0.00004 0.00012 1.58762 A44 1.86843 -0.00019 -0.00010 0.00008 -0.00002 1.86841 D1 0.52992 0.00002 -0.00203 -0.00002 -0.00205 0.52787 D2 -2.94469 0.00005 -0.00146 0.00003 -0.00143 -2.94612 D3 2.70027 -0.00008 -0.00256 -0.00002 -0.00258 2.69770 D4 -0.77434 -0.00006 -0.00199 0.00004 -0.00195 -0.77629 D5 -1.58330 -0.00006 -0.00230 0.00005 -0.00224 -1.58555 D6 1.22527 -0.00003 -0.00173 0.00011 -0.00162 1.22365 D7 -0.00679 0.00001 0.00217 0.00016 0.00234 -0.00445 D8 2.15754 0.00071 0.00246 0.00017 0.00263 2.16016 D9 -2.10162 0.00044 0.00279 0.00016 0.00295 -2.09867 D10 -2.17282 -0.00067 0.00307 0.00011 0.00318 -2.16964 D11 -0.00849 0.00003 0.00336 0.00011 0.00347 -0.00502 D12 2.01553 -0.00024 0.00368 0.00011 0.00379 2.01933 D13 2.08661 -0.00043 0.00248 0.00009 0.00258 2.08919 D14 -2.03225 0.00027 0.00277 0.00010 0.00286 -2.02938 D15 -0.00822 0.00000 0.00309 0.00009 0.00319 -0.00504 D16 -0.75185 -0.00122 0.00051 -0.00001 0.00050 -0.75135 D17 1.44500 -0.00095 0.00004 -0.00001 0.00003 1.44502 D18 -2.77244 -0.00090 0.00041 -0.00004 0.00037 -2.77207 D19 -0.55221 -0.00002 0.00067 -0.00012 0.00055 -0.55166 D20 2.78177 0.00000 0.00048 0.00012 0.00060 2.78237 D21 2.94469 -0.00004 0.00007 -0.00017 -0.00011 2.94458 D22 -0.00452 -0.00002 -0.00012 0.00007 -0.00005 -0.00457 D23 0.00132 0.00001 0.00037 0.00010 0.00046 0.00178 D24 -2.95480 0.00002 0.00019 0.00019 0.00038 -2.95442 D25 2.95637 -0.00001 0.00055 -0.00013 0.00042 2.95678 D26 0.00025 0.00000 0.00037 -0.00004 0.00034 0.00058 D27 0.54681 0.00002 -0.00008 0.00006 -0.00002 0.54679 D28 -2.94120 0.00003 0.00003 0.00003 0.00006 -2.94114 D29 -2.78607 0.00001 0.00009 -0.00004 0.00005 -2.78602 D30 0.00910 0.00001 0.00021 -0.00007 0.00014 0.00923 D31 -0.51846 -0.00003 -0.00130 -0.00020 -0.00150 -0.51995 D32 -2.68775 0.00005 -0.00155 -0.00017 -0.00172 -2.68947 D33 1.59573 0.00004 -0.00174 -0.00021 -0.00195 1.59378 D34 2.94792 -0.00004 -0.00143 -0.00018 -0.00160 2.94632 D35 0.77863 0.00004 -0.00168 -0.00014 -0.00183 0.77680 D36 -1.22108 0.00002 -0.00187 -0.00019 -0.00206 -1.22313 D37 -1.43644 0.00090 0.00054 -0.00001 0.00053 -1.43591 D38 0.75939 0.00113 0.00079 -0.00003 0.00076 0.76014 D39 2.78067 0.00086 0.00050 0.00001 0.00051 2.78118 D40 -1.83374 -0.00021 -0.00028 0.00001 -0.00026 -1.83401 D41 0.03437 -0.00043 -0.00037 0.00009 -0.00028 0.03409 D42 1.82821 0.00018 -0.00054 0.00013 -0.00042 1.82779 D43 -0.03984 0.00036 -0.00052 0.00009 -0.00043 -0.04027 D44 2.65406 -0.00039 0.00024 -0.00038 -0.00014 2.65391 D45 -2.04524 0.00036 -0.00012 -0.00054 -0.00067 -2.04590 D46 0.44207 -0.00036 0.00016 -0.00034 -0.00018 0.44189 D47 2.02596 0.00038 -0.00020 -0.00050 -0.00070 2.02526 D48 -1.59919 -0.00038 0.00020 -0.00037 -0.00017 -1.59936 D49 -0.01530 0.00037 -0.00017 -0.00053 -0.00070 -0.01600 D50 -2.65615 0.00042 0.00026 0.00040 0.00066 -2.65549 D51 2.04691 -0.00037 0.00006 0.00042 0.00048 2.04739 D52 -0.44359 0.00039 0.00004 0.00045 0.00049 -0.44310 D53 -2.02372 -0.00041 -0.00017 0.00047 0.00031 -2.02341 D54 1.59721 0.00042 0.00018 0.00045 0.00063 1.59785 D55 0.01709 -0.00038 -0.00002 0.00047 0.00045 0.01754 D56 -0.01153 0.00001 0.00019 -0.00012 0.00007 -0.01146 D57 -2.67776 -0.00028 -0.00033 0.00002 -0.00031 -2.67808 D58 2.66931 0.00028 0.00020 -0.00024 -0.00004 2.66927 D59 0.00307 -0.00001 -0.00033 -0.00009 -0.00042 0.00265 D60 1.56350 -0.00060 -0.00018 -0.00006 -0.00023 1.56327 D61 0.00786 -0.00023 0.00031 0.00039 0.00070 0.00856 D62 -1.92607 -0.00036 -0.00007 -0.00018 -0.00025 -1.92632 D63 2.80147 0.00001 0.00042 0.00026 0.00068 2.80215 D64 -1.56086 0.00058 -0.00020 -0.00005 -0.00025 -1.56111 D65 -0.01272 0.00025 0.00022 -0.00024 -0.00003 -0.01275 D66 1.93998 0.00034 -0.00057 0.00008 -0.00049 1.93949 D67 -2.79507 0.00000 -0.00016 -0.00011 -0.00027 -2.79534 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006604 0.001800 NO RMS Displacement 0.001057 0.001200 YES Predicted change in Energy=-1.043257D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369588 -0.390129 -1.269075 2 6 0 0.027323 -0.278030 -1.821507 3 6 0 0.742355 0.885910 -1.720458 4 6 0 0.026653 2.124253 -1.740757 5 6 0 -1.337024 2.083990 -1.857997 6 6 0 -2.140903 0.942761 -1.292940 7 1 0 -1.932204 -1.175507 -1.813162 8 1 0 0.523717 -1.233677 -1.993985 9 1 0 1.824428 0.903442 -1.803178 10 1 0 0.583649 3.050731 -1.838952 11 1 0 -1.914033 2.986053 -2.063893 12 1 0 -3.091349 0.832888 -1.853586 13 6 0 -2.828981 -0.409062 -4.283731 14 6 0 -1.304185 1.280076 -3.918802 15 6 0 -0.612256 0.088700 -3.894295 16 1 0 -3.182391 -0.633240 -5.299051 17 1 0 -1.044135 2.294427 -4.145734 18 1 0 0.400323 -0.193516 -4.103586 19 1 0 -3.466781 -0.763659 -3.464267 20 8 0 -2.672696 1.031225 -4.162308 21 8 0 -1.503191 -0.983336 -4.124535 22 1 0 -1.286917 -0.752141 -0.222149 23 1 0 -2.434272 1.220114 -0.258085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506356 0.000000 3 C 2.508451 1.369759 0.000000 4 C 2.914462 2.403640 1.430432 0.000000 5 C 2.543454 2.727987 2.403774 1.369300 0.000000 6 C 1.540160 2.543800 2.915335 2.508936 1.505960 7 H 1.108777 2.155292 3.378062 3.838070 3.313695 8 H 2.195831 1.090604 2.148318 3.403952 3.806280 9 H 3.487166 2.150767 1.085371 2.173999 3.375126 10 H 3.997426 3.374975 2.173862 1.085472 2.150334 11 H 3.510949 3.805503 3.403667 2.147878 1.090436 12 H 2.191320 3.310783 3.836382 3.376728 2.154747 13 C 3.349378 3.773352 4.582768 4.586834 3.784894 14 C 3.132877 2.932449 3.029259 2.688428 2.212300 15 C 2.773916 2.200000 2.682551 3.031403 2.941595 16 H 4.425615 4.745709 5.524290 5.528398 4.757055 17 H 3.948155 3.628717 3.325271 2.638079 2.315989 18 H 3.347491 2.313905 2.638455 3.330862 3.639791 19 H 3.058858 3.891434 4.845490 4.849186 3.901932 20 O 3.476943 3.805732 4.200752 3.787493 2.863945 21 O 2.919485 2.853746 3.783668 4.204750 3.817498 22 H 1.110829 2.123665 3.007671 3.507887 3.274469 23 H 2.179113 3.278441 3.513003 3.011965 2.123665 6 7 8 9 10 6 C 0.000000 7 H 2.191175 0.000000 8 H 3.511203 2.463256 0.000000 9 H 3.998216 4.293531 2.509090 0.000000 10 H 3.487814 4.918462 4.287631 2.480254 0.000000 11 H 2.195651 4.169147 4.873770 4.287346 2.508625 12 H 1.108939 2.319246 4.166426 4.916542 4.292395 13 C 3.353462 2.737765 4.142886 5.434153 5.439959 14 C 2.776514 3.295151 3.655831 3.795515 3.320378 15 C 3.135798 2.769765 2.578816 3.312703 3.798453 16 H 4.429154 3.742786 5.001922 6.296885 6.302935 17 H 3.341905 4.274342 4.419921 3.956142 2.922827 18 H 3.955842 3.413361 2.355330 2.919464 3.960721 19 H 3.063410 2.291439 4.278635 5.790970 5.796309 20 O 2.919572 3.307036 4.477550 5.079955 4.481089 21 O 3.483454 2.358692 2.951317 4.474559 5.084534 22 H 2.179123 1.768320 2.578696 3.862780 4.535957 23 H 1.110817 2.899886 4.217124 4.541378 3.867577 11 12 13 14 15 11 H 0.000000 12 H 2.463012 0.000000 13 C 4.158319 2.741693 0.000000 14 C 2.592867 2.767499 2.304639 0.000000 15 C 3.666013 3.296090 2.305059 1.377949 0.000000 16 H 5.017396 3.745537 1.098194 3.015547 3.016643 17 H 2.359900 3.403105 3.242463 1.071462 2.261630 18 H 4.430152 4.278759 3.241499 2.260744 1.071804 19 H 4.293299 2.298739 1.097291 3.010029 3.009942 20 O 2.966524 2.354741 1.453821 1.412106 2.281578 21 O 4.491223 3.313325 1.453565 2.281439 1.412812 22 H 4.214189 2.903425 4.357994 4.218465 3.827118 23 H 2.578786 1.768423 4.360715 3.831650 4.221595 16 17 18 19 20 16 H 0.000000 17 H 3.804407 0.000000 18 H 3.802412 2.877167 0.000000 19 H 1.861268 3.960492 3.960844 0.000000 20 O 2.079043 2.061107 3.308607 2.083133 0.000000 21 O 2.078886 3.309820 2.060976 2.083242 2.329726 22 H 5.420507 4.973432 4.269004 3.906823 4.541545 23 H 5.422725 4.266197 4.982083 3.909096 3.916054 21 22 23 21 O 0.000000 22 H 3.915206 0.000000 23 H 4.546596 2.281996 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692452 0.758183 1.432658 2 6 0 -1.126580 1.364109 0.123652 3 6 0 -2.020371 0.726305 -0.695239 4 6 0 -2.027841 -0.704068 -0.705717 5 6 0 -1.142929 -1.363763 0.104662 6 6 0 -0.698446 -0.781918 1.420643 7 1 0 0.308546 1.141585 1.716190 8 1 0 -0.949569 2.437068 0.040929 9 1 0 -2.587566 1.259881 -1.451294 10 1 0 -2.600238 -1.220271 -1.470012 11 1 0 -0.975083 -2.436496 0.004053 12 1 0 0.301051 -1.177534 1.693112 13 6 0 2.382009 -0.006526 0.345806 14 6 0 0.643445 -0.681769 -1.008005 15 6 0 0.645013 0.696133 -0.996734 16 1 0 3.414394 -0.006334 -0.028642 17 1 0 0.306170 -1.426205 -1.700891 18 1 0 0.316404 1.450889 -1.683119 19 1 0 2.267220 -0.014429 1.437048 20 8 0 1.697587 -1.165936 -0.202767 21 8 0 1.703247 1.163722 -0.185847 22 1 0 -1.387078 1.125693 2.217751 23 1 0 -1.392004 -1.156252 2.203436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002336 1.0904284 1.0136290 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0634372653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000565 -0.000093 -0.000068 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.830098432806E-02 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027600 -0.000050257 -0.000029423 2 6 0.005911824 -0.003375427 0.019140917 3 6 -0.000004586 -0.000020416 -0.000006781 4 6 -0.000015429 0.000005155 -0.000004207 5 6 -0.000276161 0.007234978 0.018536872 6 6 -0.000076869 -0.000000652 -0.000018413 7 1 0.000032867 0.000025797 -0.000013527 8 1 -0.000003975 -0.000000777 -0.000007325 9 1 -0.000000767 0.000002961 0.000002331 10 1 0.000002464 -0.000002319 0.000001796 11 1 -0.000002740 -0.000002167 -0.000005451 12 1 0.000056750 0.000002470 -0.000000115 13 6 0.000010219 0.000022287 0.000016729 14 6 0.000277648 -0.007212461 -0.018519403 15 6 -0.005912729 0.003357687 -0.019130874 16 1 -0.000006586 -0.000005626 0.000004117 17 1 0.000004930 -0.000003168 0.000005758 18 1 0.000003736 0.000008634 0.000004134 19 1 -0.000005186 -0.000009263 0.000000175 20 8 0.000003341 0.000002899 -0.000031164 21 8 0.000001707 0.000002346 0.000022335 22 1 0.000010681 0.000019957 0.000015759 23 1 0.000016462 -0.000002637 0.000015760 ------------------------------------------------------------------- Cartesian Forces: Max 0.019140917 RMS 0.004839549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019126191 RMS 0.002350736 Search for a local minimum. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -5.78D-07 DEPred=-1.04D-07 R= 5.54D+00 Trust test= 5.54D+00 RLast= 1.55D-02 DXMaxT set to 2.08D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00239 0.00407 0.00916 0.01608 0.01713 Eigenvalues --- 0.02179 0.02246 0.02274 0.02312 0.02338 Eigenvalues --- 0.02442 0.02784 0.03550 0.03589 0.04472 Eigenvalues --- 0.04999 0.05633 0.05897 0.06065 0.06970 Eigenvalues --- 0.07133 0.07848 0.07871 0.08587 0.08881 Eigenvalues --- 0.11078 0.12002 0.13465 0.14031 0.14771 Eigenvalues --- 0.15149 0.15684 0.15881 0.17259 0.18539 Eigenvalues --- 0.19939 0.20618 0.21264 0.27855 0.30018 Eigenvalues --- 0.31022 0.32084 0.32902 0.33265 0.33720 Eigenvalues --- 0.33734 0.33919 0.34656 0.34754 0.35755 Eigenvalues --- 0.36907 0.37252 0.38046 0.40121 0.40395 Eigenvalues --- 0.42837 0.45529 0.45998 0.47015 0.55414 Eigenvalues --- 0.608331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.41344466D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47508 -0.62185 -0.48024 1.06550 -0.43849 Iteration 1 RMS(Cart)= 0.00029664 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84660 -0.00014 0.00001 0.00000 0.00001 2.84661 R2 2.91048 0.00002 0.00002 0.00002 0.00004 2.91052 R3 2.09528 0.00055 -0.00010 -0.00002 -0.00012 2.09517 R4 2.09916 0.00001 0.00006 -0.00002 0.00003 2.09919 R5 2.58847 0.00001 -0.00005 -0.00001 -0.00006 2.58841 R6 2.06094 0.00000 0.00000 0.00000 0.00000 2.06094 R7 4.15740 0.01913 0.00000 0.00000 0.00000 4.15740 R8 2.70312 0.00008 0.00004 -0.00001 0.00004 2.70316 R9 2.05105 0.00000 0.00001 0.00000 0.00000 2.05106 R10 2.58760 0.00004 -0.00004 -0.00001 -0.00005 2.58756 R11 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R12 2.84585 -0.00011 0.00004 0.00001 0.00004 2.84589 R13 2.06063 0.00000 0.00000 0.00000 0.00000 2.06062 R14 4.18064 0.01883 0.00000 0.00000 0.00000 4.18064 R15 2.09559 0.00054 -0.00016 -0.00003 -0.00019 2.09540 R16 2.09914 0.00001 0.00012 -0.00005 0.00007 2.09921 R17 4.45728 0.00100 -0.00185 -0.00005 -0.00190 4.45538 R18 4.44982 0.00095 0.00022 0.00008 0.00030 4.45012 R19 2.07529 0.00000 0.00000 -0.00001 0.00000 2.07528 R20 2.07358 0.00001 0.00003 0.00000 0.00003 2.07361 R21 2.74732 0.00006 -0.00009 0.00004 -0.00005 2.74728 R22 2.74684 0.00007 0.00006 -0.00001 0.00005 2.74689 R23 2.60395 -0.00016 0.00000 0.00002 0.00001 2.60396 R24 2.02477 0.00000 -0.00002 0.00001 -0.00001 2.02476 R25 2.66849 -0.00030 0.00002 -0.00001 0.00000 2.66849 R26 2.02542 0.00000 0.00001 -0.00001 0.00001 2.02542 R27 2.66983 -0.00030 -0.00005 0.00000 -0.00005 2.66978 A1 1.97614 0.00007 0.00001 0.00000 0.00001 1.97614 A2 1.92123 0.00084 -0.00021 0.00000 -0.00021 1.92102 A3 1.87640 -0.00057 -0.00003 -0.00001 -0.00004 1.87637 A4 1.92974 -0.00061 0.00006 0.00000 0.00006 1.92980 A5 1.91125 0.00034 -0.00012 -0.00002 -0.00013 1.91111 A6 1.84357 -0.00009 0.00030 0.00003 0.00033 1.84390 A7 2.11796 -0.00008 0.00007 0.00000 0.00006 2.11802 A8 1.99860 0.00003 -0.00001 -0.00001 -0.00003 1.99858 A9 2.11608 0.00005 0.00002 0.00000 0.00003 2.11611 A10 2.06394 0.00000 0.00001 0.00001 0.00002 2.06397 A11 2.12766 0.00000 0.00004 0.00000 0.00004 2.12770 A12 2.07574 -0.00001 -0.00005 0.00001 -0.00005 2.07569 A13 2.06468 0.00002 0.00000 0.00001 0.00001 2.06468 A14 2.07539 -0.00002 -0.00004 0.00000 -0.00005 2.07534 A15 2.12749 -0.00001 0.00004 0.00000 0.00004 2.12753 A16 2.11971 -0.00008 0.00001 -0.00001 0.00000 2.11971 A17 2.11627 0.00005 0.00004 0.00001 0.00006 2.11633 A18 1.99905 0.00003 0.00000 -0.00002 -0.00001 1.99904 A19 1.97612 0.00002 -0.00001 0.00000 -0.00001 1.97611 A20 1.92977 -0.00057 0.00010 -0.00006 0.00004 1.92981 A21 1.91124 0.00034 -0.00017 0.00001 -0.00016 1.91108 A22 1.92079 0.00084 -0.00007 0.00000 -0.00007 1.92072 A23 1.87687 -0.00052 -0.00012 0.00002 -0.00010 1.87677 A24 1.84354 -0.00012 0.00028 0.00003 0.00032 1.84386 A25 1.90801 0.00339 0.00057 0.00000 0.00057 1.90858 A26 1.91236 0.00340 0.00005 0.00003 0.00008 1.91244 A27 2.02354 0.00000 -0.00015 0.00001 -0.00014 2.02340 A28 1.89025 -0.00003 0.00007 -0.00003 0.00004 1.89029 A29 1.89034 -0.00003 0.00002 -0.00002 -0.00001 1.89033 A30 1.89680 -0.00002 0.00011 0.00001 0.00013 1.89692 A31 1.89726 -0.00002 -0.00004 0.00001 -0.00003 1.89722 A32 1.85897 0.00010 0.00000 0.00002 0.00002 1.85899 A33 2.34677 0.00008 -0.00004 0.00002 -0.00002 2.34675 A34 1.91489 0.00011 -0.00002 0.00000 -0.00002 1.91487 A35 1.94499 -0.00009 0.00004 -0.00002 0.00002 1.94501 A36 2.34421 0.00007 -0.00012 0.00001 -0.00010 2.34411 A37 1.91399 0.00015 0.00002 0.00001 0.00003 1.91402 A38 1.94351 -0.00010 0.00014 -0.00001 0.00013 1.94364 A39 1.55012 -0.00061 -0.00029 -0.00026 -0.00055 1.54958 A40 1.58887 0.00091 -0.00017 -0.00002 -0.00020 1.58868 A41 1.86834 -0.00016 0.00002 -0.00002 0.00000 1.86833 A42 1.54441 -0.00059 -0.00005 -0.00002 -0.00007 1.54434 A43 1.58762 0.00093 0.00000 0.00004 0.00004 1.58766 A44 1.86841 -0.00019 -0.00002 -0.00002 -0.00004 1.86838 D1 0.52787 0.00002 -0.00030 0.00001 -0.00030 0.52758 D2 -2.94612 0.00004 -0.00005 -0.00003 -0.00009 -2.94620 D3 2.69770 -0.00008 -0.00037 0.00000 -0.00037 2.69732 D4 -0.77629 -0.00006 -0.00012 -0.00004 -0.00016 -0.77645 D5 -1.58555 -0.00006 -0.00014 0.00003 -0.00011 -1.58566 D6 1.22365 -0.00004 0.00011 -0.00001 0.00010 1.22375 D7 -0.00445 0.00002 0.00028 -0.00003 0.00025 -0.00421 D8 2.16016 0.00070 0.00025 -0.00007 0.00018 2.16034 D9 -2.09867 0.00043 0.00055 -0.00006 0.00049 -2.09818 D10 -2.16964 -0.00067 0.00050 -0.00003 0.00047 -2.16917 D11 -0.00502 0.00001 0.00047 -0.00007 0.00041 -0.00462 D12 2.01933 -0.00026 0.00078 -0.00006 0.00072 2.02005 D13 2.08919 -0.00042 0.00016 -0.00005 0.00011 2.08930 D14 -2.02938 0.00027 0.00014 -0.00009 0.00005 -2.02934 D15 -0.00504 0.00000 0.00044 -0.00008 0.00036 -0.00467 D16 -0.75135 -0.00121 -0.00008 -0.00003 -0.00011 -0.75146 D17 1.44502 -0.00095 -0.00017 -0.00004 -0.00021 1.44481 D18 -2.77207 -0.00091 -0.00010 -0.00004 -0.00014 -2.77221 D19 -0.55166 -0.00002 0.00013 0.00003 0.00016 -0.55150 D20 2.78237 0.00000 0.00015 -0.00008 0.00007 2.78245 D21 2.94458 -0.00004 -0.00013 0.00007 -0.00006 2.94453 D22 -0.00457 -0.00002 -0.00011 -0.00003 -0.00014 -0.00471 D23 0.00178 0.00001 0.00005 -0.00004 0.00001 0.00179 D24 -2.95442 0.00002 0.00004 -0.00007 -0.00003 -2.95445 D25 2.95678 -0.00001 0.00004 0.00006 0.00010 2.95688 D26 0.00058 0.00000 0.00003 0.00003 0.00006 0.00065 D27 0.54679 0.00002 -0.00006 0.00002 -0.00004 0.54675 D28 -2.94114 0.00002 0.00014 -0.00003 0.00011 -2.94103 D29 -2.78602 0.00001 -0.00006 0.00005 -0.00001 -2.78603 D30 0.00923 0.00001 0.00014 0.00000 0.00014 0.00937 D31 -0.51995 -0.00004 -0.00012 0.00002 -0.00010 -0.52005 D32 -2.68947 0.00005 -0.00019 0.00009 -0.00010 -2.68956 D33 1.59378 0.00004 -0.00042 0.00004 -0.00038 1.59340 D34 2.94632 -0.00004 -0.00031 0.00006 -0.00025 2.94607 D35 0.77680 0.00004 -0.00038 0.00013 -0.00025 0.77656 D36 -1.22313 0.00004 -0.00061 0.00008 -0.00053 -1.22366 D37 -1.43591 0.00090 0.00022 -0.00009 0.00013 -1.43578 D38 0.76014 0.00113 0.00023 -0.00013 0.00010 0.76024 D39 2.78118 0.00086 0.00020 -0.00009 0.00011 2.78129 D40 -1.83401 -0.00020 0.00008 0.00010 0.00019 -1.83382 D41 0.03409 -0.00041 0.00006 0.00008 0.00015 0.03424 D42 1.82779 0.00018 -0.00021 0.00015 -0.00006 1.82774 D43 -0.04027 0.00037 -0.00022 0.00018 -0.00005 -0.04032 D44 2.65391 -0.00040 -0.00024 -0.00009 -0.00033 2.65359 D45 -2.04590 0.00037 -0.00051 -0.00019 -0.00070 -2.04660 D46 0.44189 -0.00037 -0.00017 -0.00009 -0.00027 0.44162 D47 2.02526 0.00039 -0.00045 -0.00019 -0.00064 2.02461 D48 -1.59936 -0.00039 -0.00019 -0.00012 -0.00030 -1.59967 D49 -0.01600 0.00037 -0.00046 -0.00022 -0.00068 -0.01667 D50 -2.65549 0.00042 0.00046 0.00016 0.00062 -2.65487 D51 2.04739 -0.00038 0.00047 0.00012 0.00059 2.04798 D52 -0.44310 0.00039 0.00026 0.00016 0.00042 -0.44268 D53 -2.02341 -0.00041 0.00027 0.00013 0.00040 -2.02301 D54 1.59785 0.00041 0.00037 0.00019 0.00056 1.59841 D55 0.01754 -0.00039 0.00039 0.00015 0.00054 0.01808 D56 -0.01146 0.00001 0.00008 -0.00006 0.00002 -0.01143 D57 -2.67808 -0.00029 -0.00007 -0.00012 -0.00019 -2.67826 D58 2.66927 0.00027 0.00003 -0.00006 -0.00003 2.66924 D59 0.00265 -0.00002 -0.00013 -0.00011 -0.00024 0.00241 D60 1.56327 -0.00059 0.00001 -0.00007 -0.00006 1.56321 D61 0.00856 -0.00022 0.00037 0.00021 0.00057 0.00913 D62 -1.92632 -0.00036 -0.00005 -0.00006 -0.00011 -1.92642 D63 2.80215 0.00001 0.00031 0.00022 0.00053 2.80268 D64 -1.56111 0.00060 -0.00012 -0.00002 -0.00014 -1.56125 D65 -0.01275 0.00026 -0.00017 -0.00003 -0.00020 -0.01295 D66 1.93949 0.00034 -0.00017 -0.00007 -0.00023 1.93926 D67 -2.79534 0.00001 -0.00022 -0.00008 -0.00029 -2.79563 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001530 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-2.435113D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5064 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5402 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1088 -DE/DX = 0.0006 ! ! R4 R(1,22) 1.1108 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3698 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R7 R(2,15) 2.2 -DE/DX = 0.0191 ! ! R8 R(3,4) 1.4304 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0854 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3693 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0855 -DE/DX = 0.0 ! ! R12 R(5,6) 1.506 -DE/DX = -0.0001 ! ! R13 R(5,11) 1.0904 -DE/DX = 0.0 ! ! R14 R(5,14) 2.2123 -DE/DX = 0.0188 ! ! R15 R(6,12) 1.1089 -DE/DX = 0.0005 ! ! R16 R(6,23) 1.1108 -DE/DX = 0.0 ! ! R17 R(7,21) 2.3587 -DE/DX = 0.001 ! ! R18 R(12,20) 2.3547 -DE/DX = 0.001 ! ! R19 R(13,16) 1.0982 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0973 -DE/DX = 0.0 ! ! R21 R(13,20) 1.4538 -DE/DX = 0.0001 ! ! R22 R(13,21) 1.4536 -DE/DX = 0.0001 ! ! R23 R(14,15) 1.3779 -DE/DX = -0.0002 ! ! R24 R(14,17) 1.0715 -DE/DX = 0.0 ! ! R25 R(14,20) 1.4121 -DE/DX = -0.0003 ! ! R26 R(15,18) 1.0718 -DE/DX = 0.0 ! ! R27 R(15,21) 1.4128 -DE/DX = -0.0003 ! ! A1 A(2,1,6) 113.2242 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 110.0784 -DE/DX = 0.0008 ! ! A3 A(2,1,22) 107.51 -DE/DX = -0.0006 ! ! A4 A(6,1,7) 110.5658 -DE/DX = -0.0006 ! ! A5 A(6,1,22) 109.5063 -DE/DX = 0.0003 ! ! A6 A(7,1,22) 105.6288 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 121.3502 -DE/DX = -0.0001 ! ! A8 A(1,2,8) 114.5115 -DE/DX = 0.0 ! ! A9 A(3,2,8) 121.2424 -DE/DX = 0.0001 ! ! A10 A(2,3,4) 118.2553 -DE/DX = 0.0 ! ! A11 A(2,3,9) 121.9062 -DE/DX = 0.0 ! ! A12 A(4,3,9) 118.9309 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.2972 -DE/DX = 0.0 ! ! A14 A(3,4,10) 118.9109 -DE/DX = 0.0 ! ! A15 A(5,4,10) 121.8962 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.4506 -DE/DX = -0.0001 ! ! A17 A(4,5,11) 121.2534 -DE/DX = 0.0 ! ! A18 A(6,5,11) 114.5372 -DE/DX = 0.0 ! ! A19 A(1,6,5) 113.2231 -DE/DX = 0.0 ! ! A20 A(1,6,12) 110.5677 -DE/DX = -0.0006 ! ! A21 A(1,6,23) 109.5062 -DE/DX = 0.0003 ! ! A22 A(5,6,12) 110.0532 -DE/DX = 0.0008 ! ! A23 A(5,6,23) 107.5369 -DE/DX = -0.0005 ! ! A24 A(12,6,23) 105.6273 -DE/DX = -0.0001 ! ! A25 A(1,7,21) 109.3211 -DE/DX = 0.0034 ! ! A26 A(6,12,20) 109.5703 -DE/DX = 0.0034 ! ! A27 A(16,13,19) 115.94 -DE/DX = 0.0 ! ! A28 A(16,13,20) 108.3032 -DE/DX = 0.0 ! ! A29 A(16,13,21) 108.3082 -DE/DX = 0.0 ! ! A30 A(19,13,20) 108.6786 -DE/DX = 0.0 ! ! A31 A(19,13,21) 108.7047 -DE/DX = 0.0 ! ! A32 A(20,13,21) 106.5113 -DE/DX = 0.0001 ! ! A33 A(15,14,17) 134.4599 -DE/DX = 0.0001 ! ! A34 A(15,14,20) 109.7151 -DE/DX = 0.0001 ! ! A35 A(17,14,20) 111.4398 -DE/DX = -0.0001 ! ! A36 A(14,15,18) 134.3133 -DE/DX = 0.0001 ! ! A37 A(14,15,21) 109.6637 -DE/DX = 0.0001 ! ! A38 A(18,15,21) 111.355 -DE/DX = -0.0001 ! ! A39 A(12,20,13) 88.8156 -DE/DX = -0.0006 ! ! A40 A(12,20,14) 91.0357 -DE/DX = 0.0009 ! ! A41 A(13,20,14) 107.0478 -DE/DX = -0.0002 ! ! A42 A(7,21,13) 88.4881 -DE/DX = -0.0006 ! ! A43 A(7,21,15) 90.964 -DE/DX = 0.0009 ! ! A44 A(13,21,15) 107.0521 -DE/DX = -0.0002 ! ! D1 D(6,1,2,3) 30.245 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -168.8 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 154.5667 -DE/DX = -0.0001 ! ! D4 D(7,1,2,8) -44.4783 -DE/DX = -0.0001 ! ! D5 D(22,1,2,3) -90.8452 -DE/DX = -0.0001 ! ! D6 D(22,1,2,8) 70.1098 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.2551 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 123.7683 -DE/DX = 0.0007 ! ! D9 D(2,1,6,23) -120.2451 -DE/DX = 0.0004 ! ! D10 D(7,1,6,5) -124.3111 -DE/DX = -0.0007 ! ! D11 D(7,1,6,12) -0.2877 -DE/DX = 0.0 ! ! D12 D(7,1,6,23) 115.6989 -DE/DX = -0.0003 ! ! D13 D(22,1,6,5) 119.7015 -DE/DX = -0.0004 ! ! D14 D(22,1,6,12) -116.2751 -DE/DX = 0.0003 ! ! D15 D(22,1,6,23) -0.2885 -DE/DX = 0.0 ! ! D16 D(2,1,7,21) -43.0493 -DE/DX = -0.0012 ! ! D17 D(6,1,7,21) 82.7938 -DE/DX = -0.0009 ! ! D18 D(22,1,7,21) -158.8278 -DE/DX = -0.0009 ! ! D19 D(1,2,3,4) -31.6079 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 159.4181 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 168.7121 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -0.2619 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.1022 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) -169.2756 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 169.4113 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) 0.0335 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 31.3288 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -168.515 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -159.6272 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 0.5289 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -29.7911 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -154.0951 -DE/DX = 0.0 ! ! D33 D(4,5,6,23) 91.3168 -DE/DX = 0.0 ! ! D34 D(11,5,6,1) 168.8116 -DE/DX = 0.0 ! ! D35 D(11,5,6,12) 44.5076 -DE/DX = 0.0 ! ! D36 D(11,5,6,23) -70.0805 -DE/DX = 0.0 ! ! D37 D(1,6,12,20) -82.2718 -DE/DX = 0.0009 ! ! D38 D(5,6,12,20) 43.5529 -DE/DX = 0.0011 ! ! D39 D(23,6,12,20) 159.3499 -DE/DX = 0.0009 ! ! D40 D(1,7,21,13) -105.0808 -DE/DX = -0.0002 ! ! D41 D(1,7,21,15) 1.9533 -DE/DX = -0.0004 ! ! D42 D(6,12,20,13) 104.7248 -DE/DX = 0.0002 ! ! D43 D(6,12,20,14) -2.3072 -DE/DX = 0.0004 ! ! D44 D(16,13,20,12) 152.0581 -DE/DX = -0.0004 ! ! D45 D(16,13,20,14) -117.2217 -DE/DX = 0.0004 ! ! D46 D(19,13,20,12) 25.3184 -DE/DX = -0.0004 ! ! D47 D(19,13,20,14) 116.0386 -DE/DX = 0.0004 ! ! D48 D(21,13,20,12) -91.6368 -DE/DX = -0.0004 ! ! D49 D(21,13,20,14) -0.9166 -DE/DX = 0.0004 ! ! D50 D(16,13,21,7) -152.1485 -DE/DX = 0.0004 ! ! D51 D(16,13,21,15) 117.3067 -DE/DX = -0.0004 ! ! D52 D(19,13,21,7) -25.3879 -DE/DX = 0.0004 ! ! D53 D(19,13,21,15) -115.9327 -DE/DX = -0.0004 ! ! D54 D(20,13,21,7) 91.5499 -DE/DX = 0.0004 ! ! D55 D(20,13,21,15) 1.005 -DE/DX = -0.0004 ! ! D56 D(17,14,15,18) -0.6564 -DE/DX = 0.0 ! ! D57 D(17,14,15,21) -153.4424 -DE/DX = -0.0003 ! ! D58 D(20,14,15,18) 152.9379 -DE/DX = 0.0003 ! ! D59 D(20,14,15,21) 0.1519 -DE/DX = 0.0 ! ! D60 D(15,14,20,12) 89.5689 -DE/DX = -0.0006 ! ! D61 D(15,14,20,13) 0.4902 -DE/DX = -0.0002 ! ! D62 D(17,14,20,12) -110.3699 -DE/DX = -0.0004 ! ! D63 D(17,14,20,13) 160.5514 -DE/DX = 0.0 ! ! D64 D(14,15,21,7) -89.4448 -DE/DX = 0.0006 ! ! D65 D(14,15,21,13) -0.7307 -DE/DX = 0.0003 ! ! D66 D(18,15,21,7) 111.1248 -DE/DX = 0.0003 ! ! D67 D(18,15,21,13) -160.1611 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369588 -0.390129 -1.269075 2 6 0 0.027323 -0.278030 -1.821507 3 6 0 0.742355 0.885910 -1.720458 4 6 0 0.026653 2.124253 -1.740757 5 6 0 -1.337024 2.083990 -1.857997 6 6 0 -2.140903 0.942761 -1.292940 7 1 0 -1.932204 -1.175507 -1.813162 8 1 0 0.523717 -1.233677 -1.993985 9 1 0 1.824428 0.903442 -1.803178 10 1 0 0.583649 3.050731 -1.838952 11 1 0 -1.914033 2.986053 -2.063893 12 1 0 -3.091349 0.832888 -1.853586 13 6 0 -2.828981 -0.409062 -4.283731 14 6 0 -1.304185 1.280076 -3.918802 15 6 0 -0.612256 0.088700 -3.894295 16 1 0 -3.182391 -0.633240 -5.299051 17 1 0 -1.044135 2.294427 -4.145734 18 1 0 0.400323 -0.193516 -4.103586 19 1 0 -3.466781 -0.763659 -3.464267 20 8 0 -2.672696 1.031225 -4.162308 21 8 0 -1.503191 -0.983336 -4.124535 22 1 0 -1.286917 -0.752141 -0.222149 23 1 0 -2.434272 1.220114 -0.258085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506356 0.000000 3 C 2.508451 1.369759 0.000000 4 C 2.914462 2.403640 1.430432 0.000000 5 C 2.543454 2.727987 2.403774 1.369300 0.000000 6 C 1.540160 2.543800 2.915335 2.508936 1.505960 7 H 1.108777 2.155292 3.378062 3.838070 3.313695 8 H 2.195831 1.090604 2.148318 3.403952 3.806280 9 H 3.487166 2.150767 1.085371 2.173999 3.375126 10 H 3.997426 3.374975 2.173862 1.085472 2.150334 11 H 3.510949 3.805503 3.403667 2.147878 1.090436 12 H 2.191320 3.310783 3.836382 3.376728 2.154747 13 C 3.349378 3.773352 4.582768 4.586834 3.784894 14 C 3.132877 2.932449 3.029259 2.688428 2.212300 15 C 2.773916 2.200000 2.682551 3.031403 2.941595 16 H 4.425615 4.745709 5.524290 5.528398 4.757055 17 H 3.948155 3.628717 3.325271 2.638079 2.315989 18 H 3.347491 2.313905 2.638455 3.330862 3.639791 19 H 3.058858 3.891434 4.845490 4.849186 3.901932 20 O 3.476943 3.805732 4.200752 3.787493 2.863945 21 O 2.919485 2.853746 3.783668 4.204750 3.817498 22 H 1.110829 2.123665 3.007671 3.507887 3.274469 23 H 2.179113 3.278441 3.513003 3.011965 2.123665 6 7 8 9 10 6 C 0.000000 7 H 2.191175 0.000000 8 H 3.511203 2.463256 0.000000 9 H 3.998216 4.293531 2.509090 0.000000 10 H 3.487814 4.918462 4.287631 2.480254 0.000000 11 H 2.195651 4.169147 4.873770 4.287346 2.508625 12 H 1.108939 2.319246 4.166426 4.916542 4.292395 13 C 3.353462 2.737765 4.142886 5.434153 5.439959 14 C 2.776514 3.295151 3.655831 3.795515 3.320378 15 C 3.135798 2.769765 2.578816 3.312703 3.798453 16 H 4.429154 3.742786 5.001922 6.296885 6.302935 17 H 3.341905 4.274342 4.419921 3.956142 2.922827 18 H 3.955842 3.413361 2.355330 2.919464 3.960721 19 H 3.063410 2.291439 4.278635 5.790970 5.796309 20 O 2.919572 3.307036 4.477550 5.079955 4.481089 21 O 3.483454 2.358692 2.951317 4.474559 5.084534 22 H 2.179123 1.768320 2.578696 3.862780 4.535957 23 H 1.110817 2.899886 4.217124 4.541378 3.867577 11 12 13 14 15 11 H 0.000000 12 H 2.463012 0.000000 13 C 4.158319 2.741693 0.000000 14 C 2.592867 2.767499 2.304639 0.000000 15 C 3.666013 3.296090 2.305059 1.377949 0.000000 16 H 5.017396 3.745537 1.098194 3.015547 3.016643 17 H 2.359900 3.403105 3.242463 1.071462 2.261630 18 H 4.430152 4.278759 3.241499 2.260744 1.071804 19 H 4.293299 2.298739 1.097291 3.010029 3.009942 20 O 2.966524 2.354741 1.453821 1.412106 2.281578 21 O 4.491223 3.313325 1.453565 2.281439 1.412812 22 H 4.214189 2.903425 4.357994 4.218465 3.827118 23 H 2.578786 1.768423 4.360715 3.831650 4.221595 16 17 18 19 20 16 H 0.000000 17 H 3.804407 0.000000 18 H 3.802412 2.877167 0.000000 19 H 1.861268 3.960492 3.960844 0.000000 20 O 2.079043 2.061107 3.308607 2.083133 0.000000 21 O 2.078886 3.309820 2.060976 2.083242 2.329726 22 H 5.420507 4.973432 4.269004 3.906823 4.541545 23 H 5.422725 4.266197 4.982083 3.909096 3.916054 21 22 23 21 O 0.000000 22 H 3.915206 0.000000 23 H 4.546596 2.281996 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692452 0.758183 1.432658 2 6 0 -1.126580 1.364109 0.123652 3 6 0 -2.020371 0.726305 -0.695239 4 6 0 -2.027841 -0.704068 -0.705717 5 6 0 -1.142929 -1.363763 0.104662 6 6 0 -0.698446 -0.781918 1.420643 7 1 0 0.308546 1.141585 1.716190 8 1 0 -0.949569 2.437068 0.040929 9 1 0 -2.587566 1.259881 -1.451294 10 1 0 -2.600238 -1.220271 -1.470012 11 1 0 -0.975083 -2.436496 0.004053 12 1 0 0.301051 -1.177534 1.693112 13 6 0 2.382009 -0.006526 0.345806 14 6 0 0.643445 -0.681769 -1.008005 15 6 0 0.645013 0.696133 -0.996734 16 1 0 3.414394 -0.006334 -0.028642 17 1 0 0.306170 -1.426205 -1.700891 18 1 0 0.316404 1.450889 -1.683119 19 1 0 2.267220 -0.014429 1.437048 20 8 0 1.697587 -1.165936 -0.202767 21 8 0 1.703247 1.163722 -0.185847 22 1 0 -1.387078 1.125693 2.217751 23 1 0 -1.392004 -1.156252 2.203436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002336 1.0904284 1.0136290 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17276 -1.08432 -1.06304 -0.97346 -0.94856 Alpha occ. eigenvalues -- -0.94734 -0.87442 -0.80677 -0.78782 -0.76298 Alpha occ. eigenvalues -- -0.65841 -0.64655 -0.62586 -0.59764 -0.57440 Alpha occ. eigenvalues -- -0.57104 -0.55776 -0.52695 -0.50704 -0.50204 Alpha occ. eigenvalues -- -0.48969 -0.48862 -0.47550 -0.46282 -0.43244 Alpha occ. eigenvalues -- -0.42559 -0.42227 -0.39454 -0.31153 -0.30397 Alpha virt. eigenvalues -- 0.01587 0.01814 0.05802 0.07784 0.08430 Alpha virt. eigenvalues -- 0.10741 0.15037 0.15315 0.15866 0.16939 Alpha virt. eigenvalues -- 0.17707 0.17748 0.18331 0.18442 0.19863 Alpha virt. eigenvalues -- 0.20454 0.20847 0.20871 0.21633 0.21741 Alpha virt. eigenvalues -- 0.22330 0.23065 0.23397 0.23765 0.23982 Alpha virt. eigenvalues -- 0.24105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257473 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085160 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.204865 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.202721 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.087396 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257175 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856465 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869377 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858117 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858265 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869375 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856260 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.792866 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.000336 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.999809 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.872202 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.815158 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815411 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.875415 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.420930 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.421802 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861686 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861736 Mulliken charges: 1 1 C -0.257473 2 C -0.085160 3 C -0.204865 4 C -0.202721 5 C -0.087396 6 C -0.257175 7 H 0.143535 8 H 0.130623 9 H 0.141883 10 H 0.141735 11 H 0.130625 12 H 0.143740 13 C 0.207134 14 C -0.000336 15 C 0.000191 16 H 0.127798 17 H 0.184842 18 H 0.184589 19 H 0.124585 20 O -0.420930 21 O -0.421802 22 H 0.138314 23 H 0.138264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024375 2 C 0.045462 3 C -0.062982 4 C -0.060985 5 C 0.043229 6 C 0.024828 13 C 0.459516 14 C 0.184506 15 C 0.184781 20 O -0.420930 21 O -0.421802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1943 Y= -0.0059 Z= 0.2638 Tot= 0.3277 N-N= 3.830634372653D+02 E-N=-6.897971899361D+02 KE=-3.755398595784D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C9H12O2|TW2115|14-Nov-201 7|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultra fine||Title Card Required||0,1|C,-1.3695883882,-0.3901292939,-1.269075 0285|C,0.0273229279,-0.2780302305,-1.8215070733|C,0.7423551444,0.88590 99619,-1.7204579142|C,0.0266526401,2.1242526995,-1.740756597|C,-1.3370 242623,2.0839901188,-1.8579972422|C,-2.1409026537,0.9427609129,-1.2929 399316|H,-1.9322043043,-1.1755073541,-1.8131616426|H,0.5237167888,-1.2 336770551,-1.9939850593|H,1.8244276681,0.9034416045,-1.8031779597|H,0. 5836490311,3.0507307884,-1.8389523164|H,-1.9140329637,2.9860534862,-2. 0638932674|H,-3.0913494363,0.8328876539,-1.8535860151|C,-2.8289810336, -0.4090618446,-4.283730795|C,-1.3041851636,1.2800760412,-3.9188019911| C,-0.6122557497,0.0886999621,-3.8942945581|H,-3.1823911602,-0.63323979 79,-5.2990514494|H,-1.0441353906,2.2944266261,-4.1457335948|H,0.400322 7389,-0.1935155815,-4.1035860412|H,-3.4667810829,-0.7636587258,-3.4642 671454|O,-2.6726955615,1.0312253574,-4.1623077817|O,-1.5031913285,-0.9 83335645,-4.1245348194|H,-1.2869168947,-0.7521409306,-0.2221492826|H,- 2.4342720755,1.2201138361,-0.258084814||Version=EM64W-G09RevD.01|State =1-A|HF=-0.008301|RMSD=8.017e-009|RMSF=4.840e-003|Dipole=-0.1116959,-0 .0629898,0.0133595|PG=C01 [X(C9H12O2)]||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 14 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 17:59:01 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3695883882,-0.3901292939,-1.2690750285 C,0,0.0273229279,-0.2780302305,-1.8215070733 C,0,0.7423551444,0.8859099619,-1.7204579142 C,0,0.0266526401,2.1242526995,-1.740756597 C,0,-1.3370242623,2.0839901188,-1.8579972422 C,0,-2.1409026537,0.9427609129,-1.2929399316 H,0,-1.9322043043,-1.1755073541,-1.8131616426 H,0,0.5237167888,-1.2336770551,-1.9939850593 H,0,1.8244276681,0.9034416045,-1.8031779597 H,0,0.5836490311,3.0507307884,-1.8389523164 H,0,-1.9140329637,2.9860534862,-2.0638932674 H,0,-3.0913494363,0.8328876539,-1.8535860151 C,0,-2.8289810336,-0.4090618446,-4.283730795 C,0,-1.3041851636,1.2800760412,-3.9188019911 C,0,-0.6122557497,0.0886999621,-3.8942945581 H,0,-3.1823911602,-0.6332397979,-5.2990514494 H,0,-1.0441353906,2.2944266261,-4.1457335948 H,0,0.4003227389,-0.1935155815,-4.1035860412 H,0,-3.4667810829,-0.7636587258,-3.4642671454 O,0,-2.6726955615,1.0312253574,-4.1623077817 O,0,-1.5031913285,-0.983335645,-4.1245348194 H,0,-1.2869168947,-0.7521409306,-0.2221492826 H,0,-2.4342720755,1.2201138361,-0.258084814 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5064 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5402 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1088 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1108 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3698 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.2 frozen, calculate D2E/DX2 analyt! ! R8 R(3,4) 1.4304 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3693 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.506 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(5,14) 2.2123 frozen, calculate D2E/DX2 analyt! ! R15 R(6,12) 1.1089 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.1108 calculate D2E/DX2 analytically ! ! R17 R(7,21) 2.3587 calculate D2E/DX2 analytically ! ! R18 R(12,20) 2.3547 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.0973 calculate D2E/DX2 analytically ! ! R21 R(13,20) 1.4538 calculate D2E/DX2 analytically ! ! R22 R(13,21) 1.4536 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3779 calculate D2E/DX2 analytically ! ! R24 R(14,17) 1.0715 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.4121 calculate D2E/DX2 analytically ! ! R26 R(15,18) 1.0718 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.4128 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.2242 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.0784 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 107.51 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.5658 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.5063 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 105.6288 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.3502 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 114.5115 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 121.2424 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.2553 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 121.9062 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 118.9309 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.2972 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 118.9109 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 121.8962 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.4506 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 121.2534 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 114.5372 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 113.2231 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 110.5677 calculate D2E/DX2 analytically ! ! A21 A(1,6,23) 109.5062 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 110.0532 calculate D2E/DX2 analytically ! ! A23 A(5,6,23) 107.5369 calculate D2E/DX2 analytically ! ! A24 A(12,6,23) 105.6273 calculate D2E/DX2 analytically ! ! A25 A(1,7,21) 109.3211 calculate D2E/DX2 analytically ! ! A26 A(6,12,20) 109.5703 calculate D2E/DX2 analytically ! ! A27 A(16,13,19) 115.94 calculate D2E/DX2 analytically ! ! A28 A(16,13,20) 108.3032 calculate D2E/DX2 analytically ! ! A29 A(16,13,21) 108.3082 calculate D2E/DX2 analytically ! ! A30 A(19,13,20) 108.6786 calculate D2E/DX2 analytically ! ! A31 A(19,13,21) 108.7047 calculate D2E/DX2 analytically ! ! A32 A(20,13,21) 106.5113 calculate D2E/DX2 analytically ! ! A33 A(15,14,17) 134.4599 calculate D2E/DX2 analytically ! ! A34 A(15,14,20) 109.7151 calculate D2E/DX2 analytically ! ! A35 A(17,14,20) 111.4398 calculate D2E/DX2 analytically ! ! A36 A(14,15,18) 134.3133 calculate D2E/DX2 analytically ! ! A37 A(14,15,21) 109.6637 calculate D2E/DX2 analytically ! ! A38 A(18,15,21) 111.355 calculate D2E/DX2 analytically ! ! A39 A(12,20,13) 88.8156 calculate D2E/DX2 analytically ! ! A40 A(12,20,14) 91.0357 calculate D2E/DX2 analytically ! ! A41 A(13,20,14) 107.0478 calculate D2E/DX2 analytically ! ! A42 A(7,21,13) 88.4881 calculate D2E/DX2 analytically ! ! A43 A(7,21,15) 90.964 calculate D2E/DX2 analytically ! ! A44 A(13,21,15) 107.0521 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.245 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -168.8 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 154.5667 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -44.4783 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) -90.8452 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,8) 70.1098 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.2551 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 123.7683 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,23) -120.2451 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3111 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -0.2877 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,23) 115.6989 calculate D2E/DX2 analytically ! ! D13 D(22,1,6,5) 119.7015 calculate D2E/DX2 analytically ! ! D14 D(22,1,6,12) -116.2751 calculate D2E/DX2 analytically ! ! D15 D(22,1,6,23) -0.2885 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,21) -43.0493 calculate D2E/DX2 analytically ! ! D17 D(6,1,7,21) 82.7938 calculate D2E/DX2 analytically ! ! D18 D(22,1,7,21) -158.8278 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -31.6079 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 159.4181 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) 168.7121 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) -0.2619 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.1022 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) -169.2756 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 169.4113 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) 0.0335 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 31.3288 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) -168.515 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -159.6272 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 0.5289 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -29.7911 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -154.0951 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,23) 91.3168 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,1) 168.8116 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,12) 44.5076 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,23) -70.0805 calculate D2E/DX2 analytically ! ! D37 D(1,6,12,20) -82.2718 calculate D2E/DX2 analytically ! ! D38 D(5,6,12,20) 43.5529 calculate D2E/DX2 analytically ! ! D39 D(23,6,12,20) 159.3499 calculate D2E/DX2 analytically ! ! D40 D(1,7,21,13) -105.0808 calculate D2E/DX2 analytically ! ! D41 D(1,7,21,15) 1.9533 calculate D2E/DX2 analytically ! ! D42 D(6,12,20,13) 104.7248 calculate D2E/DX2 analytically ! ! D43 D(6,12,20,14) -2.3072 calculate D2E/DX2 analytically ! ! D44 D(16,13,20,12) 152.0581 calculate D2E/DX2 analytically ! ! D45 D(16,13,20,14) -117.2217 calculate D2E/DX2 analytically ! ! D46 D(19,13,20,12) 25.3184 calculate D2E/DX2 analytically ! ! D47 D(19,13,20,14) 116.0386 calculate D2E/DX2 analytically ! ! D48 D(21,13,20,12) -91.6368 calculate D2E/DX2 analytically ! ! D49 D(21,13,20,14) -0.9166 calculate D2E/DX2 analytically ! ! D50 D(16,13,21,7) -152.1485 calculate D2E/DX2 analytically ! ! D51 D(16,13,21,15) 117.3067 calculate D2E/DX2 analytically ! ! D52 D(19,13,21,7) -25.3879 calculate D2E/DX2 analytically ! ! D53 D(19,13,21,15) -115.9327 calculate D2E/DX2 analytically ! ! D54 D(20,13,21,7) 91.5499 calculate D2E/DX2 analytically ! ! D55 D(20,13,21,15) 1.005 calculate D2E/DX2 analytically ! ! D56 D(17,14,15,18) -0.6564 calculate D2E/DX2 analytically ! ! D57 D(17,14,15,21) -153.4424 calculate D2E/DX2 analytically ! ! D58 D(20,14,15,18) 152.9379 calculate D2E/DX2 analytically ! ! D59 D(20,14,15,21) 0.1519 calculate D2E/DX2 analytically ! ! D60 D(15,14,20,12) 89.5689 calculate D2E/DX2 analytically ! ! D61 D(15,14,20,13) 0.4902 calculate D2E/DX2 analytically ! ! D62 D(17,14,20,12) -110.3699 calculate D2E/DX2 analytically ! ! D63 D(17,14,20,13) 160.5514 calculate D2E/DX2 analytically ! ! D64 D(14,15,21,7) -89.4448 calculate D2E/DX2 analytically ! ! D65 D(14,15,21,13) -0.7307 calculate D2E/DX2 analytically ! ! D66 D(18,15,21,7) 111.1248 calculate D2E/DX2 analytically ! ! D67 D(18,15,21,13) -160.1611 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369588 -0.390129 -1.269075 2 6 0 0.027323 -0.278030 -1.821507 3 6 0 0.742355 0.885910 -1.720458 4 6 0 0.026653 2.124253 -1.740757 5 6 0 -1.337024 2.083990 -1.857997 6 6 0 -2.140903 0.942761 -1.292940 7 1 0 -1.932204 -1.175507 -1.813162 8 1 0 0.523717 -1.233677 -1.993985 9 1 0 1.824428 0.903442 -1.803178 10 1 0 0.583649 3.050731 -1.838952 11 1 0 -1.914033 2.986053 -2.063893 12 1 0 -3.091349 0.832888 -1.853586 13 6 0 -2.828981 -0.409062 -4.283731 14 6 0 -1.304185 1.280076 -3.918802 15 6 0 -0.612256 0.088700 -3.894295 16 1 0 -3.182391 -0.633240 -5.299051 17 1 0 -1.044135 2.294427 -4.145734 18 1 0 0.400323 -0.193516 -4.103586 19 1 0 -3.466781 -0.763659 -3.464267 20 8 0 -2.672696 1.031225 -4.162308 21 8 0 -1.503191 -0.983336 -4.124535 22 1 0 -1.286917 -0.752141 -0.222149 23 1 0 -2.434272 1.220114 -0.258085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506356 0.000000 3 C 2.508451 1.369759 0.000000 4 C 2.914462 2.403640 1.430432 0.000000 5 C 2.543454 2.727987 2.403774 1.369300 0.000000 6 C 1.540160 2.543800 2.915335 2.508936 1.505960 7 H 1.108777 2.155292 3.378062 3.838070 3.313695 8 H 2.195831 1.090604 2.148318 3.403952 3.806280 9 H 3.487166 2.150767 1.085371 2.173999 3.375126 10 H 3.997426 3.374975 2.173862 1.085472 2.150334 11 H 3.510949 3.805503 3.403667 2.147878 1.090436 12 H 2.191320 3.310783 3.836382 3.376728 2.154747 13 C 3.349378 3.773352 4.582768 4.586834 3.784894 14 C 3.132877 2.932449 3.029259 2.688428 2.212300 15 C 2.773916 2.200000 2.682551 3.031403 2.941595 16 H 4.425615 4.745709 5.524290 5.528398 4.757055 17 H 3.948155 3.628717 3.325271 2.638079 2.315989 18 H 3.347491 2.313905 2.638455 3.330862 3.639791 19 H 3.058858 3.891434 4.845490 4.849186 3.901932 20 O 3.476943 3.805732 4.200752 3.787493 2.863945 21 O 2.919485 2.853746 3.783668 4.204750 3.817498 22 H 1.110829 2.123665 3.007671 3.507887 3.274469 23 H 2.179113 3.278441 3.513003 3.011965 2.123665 6 7 8 9 10 6 C 0.000000 7 H 2.191175 0.000000 8 H 3.511203 2.463256 0.000000 9 H 3.998216 4.293531 2.509090 0.000000 10 H 3.487814 4.918462 4.287631 2.480254 0.000000 11 H 2.195651 4.169147 4.873770 4.287346 2.508625 12 H 1.108939 2.319246 4.166426 4.916542 4.292395 13 C 3.353462 2.737765 4.142886 5.434153 5.439959 14 C 2.776514 3.295151 3.655831 3.795515 3.320378 15 C 3.135798 2.769765 2.578816 3.312703 3.798453 16 H 4.429154 3.742786 5.001922 6.296885 6.302935 17 H 3.341905 4.274342 4.419921 3.956142 2.922827 18 H 3.955842 3.413361 2.355330 2.919464 3.960721 19 H 3.063410 2.291439 4.278635 5.790970 5.796309 20 O 2.919572 3.307036 4.477550 5.079955 4.481089 21 O 3.483454 2.358692 2.951317 4.474559 5.084534 22 H 2.179123 1.768320 2.578696 3.862780 4.535957 23 H 1.110817 2.899886 4.217124 4.541378 3.867577 11 12 13 14 15 11 H 0.000000 12 H 2.463012 0.000000 13 C 4.158319 2.741693 0.000000 14 C 2.592867 2.767499 2.304639 0.000000 15 C 3.666013 3.296090 2.305059 1.377949 0.000000 16 H 5.017396 3.745537 1.098194 3.015547 3.016643 17 H 2.359900 3.403105 3.242463 1.071462 2.261630 18 H 4.430152 4.278759 3.241499 2.260744 1.071804 19 H 4.293299 2.298739 1.097291 3.010029 3.009942 20 O 2.966524 2.354741 1.453821 1.412106 2.281578 21 O 4.491223 3.313325 1.453565 2.281439 1.412812 22 H 4.214189 2.903425 4.357994 4.218465 3.827118 23 H 2.578786 1.768423 4.360715 3.831650 4.221595 16 17 18 19 20 16 H 0.000000 17 H 3.804407 0.000000 18 H 3.802412 2.877167 0.000000 19 H 1.861268 3.960492 3.960844 0.000000 20 O 2.079043 2.061107 3.308607 2.083133 0.000000 21 O 2.078886 3.309820 2.060976 2.083242 2.329726 22 H 5.420507 4.973432 4.269004 3.906823 4.541545 23 H 5.422725 4.266197 4.982083 3.909096 3.916054 21 22 23 21 O 0.000000 22 H 3.915206 0.000000 23 H 4.546596 2.281996 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692452 0.758183 1.432658 2 6 0 -1.126580 1.364109 0.123652 3 6 0 -2.020371 0.726305 -0.695239 4 6 0 -2.027841 -0.704068 -0.705717 5 6 0 -1.142929 -1.363763 0.104662 6 6 0 -0.698446 -0.781918 1.420643 7 1 0 0.308546 1.141585 1.716190 8 1 0 -0.949569 2.437068 0.040929 9 1 0 -2.587566 1.259881 -1.451294 10 1 0 -2.600238 -1.220271 -1.470012 11 1 0 -0.975083 -2.436496 0.004053 12 1 0 0.301051 -1.177534 1.693112 13 6 0 2.382009 -0.006526 0.345806 14 6 0 0.643445 -0.681769 -1.008005 15 6 0 0.645013 0.696133 -0.996734 16 1 0 3.414394 -0.006334 -0.028642 17 1 0 0.306170 -1.426205 -1.700891 18 1 0 0.316404 1.450889 -1.683119 19 1 0 2.267220 -0.014429 1.437048 20 8 0 1.697587 -1.165936 -0.202767 21 8 0 1.703247 1.163722 -0.185847 22 1 0 -1.387078 1.125693 2.217751 23 1 0 -1.392004 -1.156252 2.203436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002336 1.0904284 1.0136290 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0634372653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\Minimum\minimum (first calc).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.830098432778E-02 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.45D-01 Max=3.90D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.07D-02 Max=2.83D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.61D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=7.61D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.44D-04 Max=1.40D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.30D-05 Max=4.40D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.56D-06 Max=7.52D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.63D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=3.70D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=7.73D-08 Max=9.08D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.48D-08 Max=1.22D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 78.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17276 -1.08432 -1.06304 -0.97346 -0.94856 Alpha occ. eigenvalues -- -0.94734 -0.87442 -0.80677 -0.78782 -0.76298 Alpha occ. eigenvalues -- -0.65841 -0.64655 -0.62586 -0.59764 -0.57440 Alpha occ. eigenvalues -- -0.57104 -0.55776 -0.52695 -0.50704 -0.50204 Alpha occ. eigenvalues -- -0.48969 -0.48862 -0.47550 -0.46282 -0.43244 Alpha occ. eigenvalues -- -0.42559 -0.42227 -0.39454 -0.31153 -0.30397 Alpha virt. eigenvalues -- 0.01587 0.01814 0.05802 0.07784 0.08430 Alpha virt. eigenvalues -- 0.10741 0.15037 0.15315 0.15866 0.16939 Alpha virt. eigenvalues -- 0.17707 0.17748 0.18331 0.18442 0.19863 Alpha virt. eigenvalues -- 0.20454 0.20847 0.20871 0.21633 0.21741 Alpha virt. eigenvalues -- 0.22330 0.23065 0.23397 0.23765 0.23982 Alpha virt. eigenvalues -- 0.24105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257473 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085160 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.204865 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.202721 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.087396 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257175 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856465 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869377 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858117 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858265 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869375 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856260 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.792866 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.000336 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.999809 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.872202 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.815158 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815411 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.875415 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.420930 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.421802 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861686 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861736 Mulliken charges: 1 1 C -0.257473 2 C -0.085160 3 C -0.204865 4 C -0.202721 5 C -0.087396 6 C -0.257175 7 H 0.143535 8 H 0.130623 9 H 0.141883 10 H 0.141735 11 H 0.130625 12 H 0.143740 13 C 0.207134 14 C -0.000336 15 C 0.000191 16 H 0.127798 17 H 0.184842 18 H 0.184589 19 H 0.124585 20 O -0.420930 21 O -0.421802 22 H 0.138314 23 H 0.138264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024375 2 C 0.045462 3 C -0.062982 4 C -0.060985 5 C 0.043229 6 C 0.024828 13 C 0.459516 14 C 0.184506 15 C 0.184781 20 O -0.420930 21 O -0.421802 APT charges: 1 1 C -0.266417 2 C -0.026217 3 C -0.265029 4 C -0.259435 5 C -0.029870 6 C -0.266505 7 H 0.135114 8 H 0.131747 9 H 0.167578 10 H 0.167077 11 H 0.131138 12 H 0.135271 13 C 0.393228 14 C 0.137173 15 C 0.133298 16 H 0.099339 17 H 0.169664 18 H 0.170064 19 H 0.072177 20 O -0.598392 21 O -0.594820 22 H 0.131805 23 H 0.131933 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000502 2 C 0.105530 3 C -0.097450 4 C -0.092358 5 C 0.101268 6 C 0.000699 13 C 0.564744 14 C 0.306837 15 C 0.303362 20 O -0.598392 21 O -0.594820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1943 Y= -0.0059 Z= 0.2638 Tot= 0.3277 N-N= 3.830634372653D+02 E-N=-6.897971899362D+02 KE=-3.755398595629D+01 Exact polarizability: 89.092 -0.195 86.625 14.822 0.088 60.856 Approx polarizability: 69.379 -0.217 82.419 17.177 0.168 46.122 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 --- -543.9926 -59.5597 -52.1072 -23.0683 0.0023 0.0247 Low frequencies --- 0.0361 69.7115 161.9868 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.7000568 6.0114236 13.7777464 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 -- -543.9925 67.8307 161.5788 Red. masses -- 6.9221 4.2730 2.7959 Frc consts -- 1.2069 0.0116 0.0430 IR Inten -- 2.4292 0.0391 7.0287 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.07 0.14 -0.04 0.09 0.00 0.00 2 6 0.32 -0.09 -0.16 -0.13 0.03 -0.06 0.06 0.00 0.01 3 6 -0.01 -0.07 -0.03 -0.06 -0.09 -0.04 0.04 0.00 0.04 4 6 -0.01 0.07 -0.03 0.06 -0.09 0.04 0.04 0.00 0.04 5 6 0.32 0.09 -0.15 0.13 0.03 0.07 0.06 0.00 0.01 6 6 0.01 0.00 0.01 0.07 0.14 0.04 0.09 0.00 0.00 7 1 -0.02 0.00 0.14 -0.09 0.24 -0.07 0.08 0.02 0.00 8 1 0.16 -0.06 -0.11 -0.23 0.04 -0.12 0.07 0.00 0.00 9 1 -0.12 0.04 0.14 -0.09 -0.18 -0.08 0.02 0.00 0.05 10 1 -0.12 -0.04 0.14 0.09 -0.19 0.07 0.03 0.00 0.04 11 1 0.17 0.06 -0.11 0.23 0.04 0.12 0.08 0.00 0.00 12 1 -0.02 0.00 0.14 0.10 0.23 0.07 0.08 -0.02 0.00 13 6 -0.04 0.00 -0.02 0.00 -0.17 0.00 -0.24 0.00 0.20 14 6 -0.27 -0.08 0.21 -0.03 0.09 -0.09 0.01 0.00 -0.11 15 6 -0.28 0.08 0.21 0.03 0.09 0.09 0.01 0.00 -0.11 16 1 -0.04 0.00 -0.02 0.00 -0.14 0.00 -0.11 -0.01 0.57 17 1 0.21 0.09 -0.23 -0.08 0.21 -0.19 0.02 0.00 -0.11 18 1 0.22 -0.09 -0.23 0.08 0.21 0.19 0.01 0.00 -0.11 19 1 -0.02 0.00 -0.01 0.00 -0.35 0.00 -0.63 0.00 0.16 20 8 -0.03 0.01 -0.01 -0.03 -0.07 -0.19 -0.05 0.00 -0.05 21 8 -0.03 -0.01 -0.01 0.03 -0.07 0.19 -0.05 0.00 -0.05 22 1 -0.10 0.02 -0.11 -0.09 0.12 -0.05 0.09 -0.01 0.01 23 1 -0.10 -0.02 -0.11 0.09 0.12 0.05 0.09 0.01 0.01 4 5 6 A A A Frequencies -- 182.4878 193.9958 213.6134 Red. masses -- 4.8187 3.6327 4.1085 Frc consts -- 0.0945 0.0805 0.1105 IR Inten -- 0.4000 0.1168 11.2541 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 -0.05 -0.10 0.02 0.03 0.19 0.00 -0.14 2 6 0.22 -0.12 -0.15 0.10 0.02 -0.05 0.00 0.00 -0.08 3 6 0.11 -0.08 -0.08 0.06 0.07 -0.05 -0.10 0.00 0.03 4 6 -0.11 -0.08 0.08 -0.07 0.07 0.05 -0.10 0.00 0.04 5 6 -0.22 -0.12 0.15 -0.10 0.02 0.05 0.00 0.00 -0.08 6 6 -0.03 -0.07 0.05 0.10 0.02 -0.03 0.19 0.00 -0.15 7 1 0.01 -0.10 0.06 -0.20 0.13 0.25 0.22 0.02 -0.27 8 1 0.27 -0.13 -0.18 0.21 0.00 -0.07 -0.03 0.01 -0.10 9 1 0.19 -0.08 -0.14 0.15 0.07 -0.11 -0.21 0.00 0.12 10 1 -0.19 -0.08 0.14 -0.16 0.07 0.11 -0.21 0.00 0.12 11 1 -0.28 -0.13 0.18 -0.22 0.00 0.07 -0.03 -0.01 -0.10 12 1 -0.01 -0.10 -0.06 0.20 0.13 -0.25 0.23 -0.01 -0.28 13 6 0.00 0.01 0.01 0.00 0.04 0.00 0.01 0.00 0.01 14 6 -0.03 0.17 -0.03 0.07 -0.10 -0.02 0.03 0.00 -0.02 15 6 0.03 0.17 0.03 -0.06 -0.10 0.02 0.03 0.00 -0.02 16 1 0.00 -0.07 0.02 0.00 0.23 0.01 -0.08 0.00 -0.25 17 1 -0.23 0.19 0.06 0.01 -0.15 0.07 0.07 0.00 -0.03 18 1 0.23 0.19 -0.06 -0.01 -0.15 -0.07 0.07 0.01 -0.03 19 1 -0.02 -0.03 0.00 -0.01 -0.09 0.00 0.29 0.00 0.03 20 8 -0.09 0.08 -0.04 0.19 -0.02 -0.13 -0.12 0.00 0.18 21 8 0.10 0.08 0.04 -0.18 -0.02 0.13 -0.12 0.00 0.18 22 1 -0.06 0.01 -0.17 -0.32 -0.09 -0.12 0.30 -0.01 -0.04 23 1 0.06 0.01 0.17 0.33 -0.09 0.12 0.31 0.00 -0.04 7 8 9 A A A Frequencies -- 226.2108 231.5627 351.9821 Red. masses -- 2.2539 4.2627 2.8501 Frc consts -- 0.0680 0.1347 0.2080 IR Inten -- 0.0834 3.9076 2.5126 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 -0.06 -0.02 0.00 0.09 -0.11 0.00 0.02 2 6 0.03 -0.01 -0.02 0.07 0.01 0.07 0.10 -0.02 -0.06 3 6 -0.02 -0.01 0.02 0.21 0.00 -0.06 -0.09 0.00 0.13 4 6 0.01 -0.01 -0.02 0.21 0.00 -0.06 -0.09 0.00 0.13 5 6 -0.03 -0.01 0.02 0.06 -0.01 0.07 0.10 0.02 -0.06 6 6 -0.16 0.01 0.06 -0.02 0.00 0.09 -0.11 0.00 0.02 7 1 0.30 -0.16 -0.29 -0.03 -0.02 0.14 -0.18 0.00 0.23 8 1 -0.01 0.00 -0.03 0.09 0.01 0.10 0.27 -0.06 -0.17 9 1 -0.07 0.00 0.07 0.34 0.00 -0.17 -0.19 -0.01 0.20 10 1 0.07 0.00 -0.07 0.33 0.01 -0.16 -0.19 0.01 0.20 11 1 0.01 0.00 0.03 0.08 -0.01 0.10 0.27 0.06 -0.17 12 1 -0.30 -0.16 0.28 -0.03 0.01 0.14 -0.18 0.00 0.23 13 6 0.00 0.02 0.00 -0.03 0.00 -0.14 0.03 0.00 -0.02 14 6 0.03 -0.02 -0.01 -0.02 0.00 -0.12 0.12 0.00 -0.13 15 6 -0.03 -0.02 0.01 -0.03 0.00 -0.12 0.12 0.00 -0.13 16 1 0.00 0.13 0.00 -0.14 0.01 -0.46 0.00 0.00 -0.09 17 1 0.02 -0.03 0.01 0.01 0.00 -0.13 0.12 0.01 -0.13 18 1 -0.01 -0.03 -0.01 0.01 0.00 -0.13 0.12 0.00 -0.13 19 1 0.00 -0.07 0.00 0.30 0.00 -0.11 0.10 0.00 -0.01 20 8 0.09 0.01 -0.09 -0.19 -0.01 0.08 -0.01 0.00 0.03 21 8 -0.10 0.01 0.09 -0.19 0.01 0.08 -0.01 0.00 0.03 22 1 0.42 0.23 0.07 -0.06 0.01 0.05 -0.30 0.00 -0.14 23 1 -0.41 0.23 -0.06 -0.06 0.00 0.06 -0.30 0.01 -0.13 10 11 12 A A A Frequencies -- 460.8823 517.2660 558.6863 Red. masses -- 2.1800 5.7058 5.5791 Frc consts -- 0.2728 0.8995 1.0260 IR Inten -- 0.6530 0.1231 0.0474 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.06 0.22 0.20 0.00 0.07 0.06 2 6 -0.08 0.02 0.07 0.10 -0.06 0.11 0.04 0.00 0.05 3 6 0.14 -0.02 -0.12 0.12 -0.17 0.14 0.02 -0.08 0.14 4 6 -0.14 -0.02 0.12 -0.12 -0.17 -0.15 0.01 -0.08 -0.11 5 6 0.08 0.02 -0.07 -0.10 -0.05 -0.11 -0.03 -0.06 -0.05 6 6 -0.01 0.00 -0.03 -0.06 0.22 -0.19 -0.01 0.06 -0.09 7 1 0.07 -0.04 -0.12 0.04 0.18 0.29 -0.04 0.08 0.17 8 1 -0.08 0.02 0.09 -0.03 -0.04 -0.07 0.07 -0.02 -0.08 9 1 0.45 -0.07 -0.39 0.21 -0.04 0.14 -0.09 -0.02 0.26 10 1 -0.45 -0.07 0.38 -0.21 -0.04 -0.14 0.09 0.02 -0.23 11 1 0.09 0.02 -0.09 0.02 -0.04 0.07 -0.06 -0.08 0.07 12 1 -0.07 -0.04 0.12 -0.04 0.19 -0.29 0.02 0.09 -0.16 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 14 6 -0.05 0.00 0.04 0.12 -0.01 -0.13 -0.28 0.01 0.29 15 6 0.05 0.00 -0.04 -0.12 -0.01 0.13 0.27 0.01 -0.28 16 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 17 1 0.01 0.02 -0.01 0.11 0.01 -0.13 -0.28 -0.04 0.32 18 1 -0.01 0.02 0.01 -0.11 0.01 0.13 0.26 -0.04 -0.30 19 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.01 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.09 21 8 -0.01 0.01 0.01 0.02 -0.01 -0.04 -0.04 0.03 0.09 22 1 0.17 -0.01 0.16 0.04 0.18 0.19 -0.09 0.01 0.01 23 1 -0.17 0.00 -0.16 -0.03 0.18 -0.18 0.06 0.03 -0.05 13 14 15 A A A Frequencies -- 564.3394 694.1355 770.9861 Red. masses -- 5.8566 6.7375 1.1470 Frc consts -- 1.0990 1.9127 0.4017 IR Inten -- 4.0133 1.0474 92.4927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.19 -0.02 0.00 0.00 0.06 -0.01 -0.01 2 6 0.03 0.35 -0.03 0.00 0.02 0.00 -0.01 -0.02 0.01 3 6 0.14 0.03 0.15 0.01 0.00 0.01 0.02 0.00 -0.04 4 6 0.14 -0.02 0.17 0.01 0.00 0.01 0.02 0.00 -0.04 5 6 0.03 -0.35 -0.03 0.00 -0.02 0.00 -0.01 0.01 0.01 6 6 -0.06 -0.04 -0.18 -0.02 0.00 0.00 0.06 0.01 -0.01 7 1 -0.09 -0.06 0.01 0.02 -0.04 -0.04 -0.12 0.19 0.28 8 1 -0.04 0.35 -0.02 -0.04 0.03 0.04 -0.29 0.05 0.18 9 1 -0.01 -0.19 0.09 -0.01 -0.01 0.02 -0.23 0.06 0.20 10 1 -0.02 0.18 0.14 -0.01 0.01 0.02 -0.23 -0.06 0.20 11 1 -0.03 -0.34 -0.03 -0.04 -0.03 0.04 -0.30 -0.05 0.19 12 1 -0.10 0.04 0.04 0.02 0.04 -0.04 -0.12 -0.20 0.28 13 6 -0.01 0.00 -0.01 0.22 0.00 0.17 0.00 0.00 0.00 14 6 -0.03 0.00 0.04 -0.14 0.02 -0.14 0.01 0.00 -0.01 15 6 -0.08 -0.01 0.09 -0.14 -0.02 -0.14 0.01 0.00 -0.01 16 1 -0.02 0.00 -0.01 0.25 0.00 0.22 0.00 0.00 -0.02 17 1 -0.07 0.02 0.05 0.16 -0.34 0.12 -0.04 -0.03 0.05 18 1 -0.12 -0.01 0.10 0.16 0.33 0.12 -0.04 0.03 0.05 19 1 -0.02 0.00 -0.01 0.33 0.00 0.19 0.01 0.00 0.00 20 8 -0.01 -0.01 0.00 0.00 0.36 0.01 0.00 0.00 0.00 21 8 0.00 0.00 -0.02 0.00 -0.36 0.00 0.00 0.00 0.00 22 1 -0.17 -0.12 -0.20 0.02 0.03 0.02 -0.27 -0.20 -0.17 23 1 -0.18 0.12 -0.19 0.02 -0.03 0.02 -0.27 0.20 -0.17 16 17 18 A A A Frequencies -- 779.5093 797.3042 822.7511 Red. masses -- 6.2529 1.1775 2.2970 Frc consts -- 2.2386 0.4410 0.9161 IR Inten -- 5.7047 4.7482 6.5740 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 0.06 0.01 -0.02 0.03 -0.04 -0.10 2 6 0.03 0.05 -0.02 -0.01 -0.02 0.00 0.04 0.12 -0.02 3 6 0.05 -0.03 0.02 -0.03 0.01 0.03 0.11 -0.07 0.05 4 6 -0.05 -0.03 -0.02 -0.04 -0.02 0.02 -0.11 -0.07 -0.06 5 6 -0.03 0.05 0.02 -0.01 0.02 0.00 -0.04 0.12 0.02 6 6 -0.01 -0.02 0.03 0.06 -0.01 -0.02 -0.03 -0.04 0.10 7 1 -0.02 -0.03 0.07 -0.08 0.17 0.18 -0.04 -0.05 0.12 8 1 -0.28 0.12 0.17 0.25 -0.07 -0.17 -0.38 0.20 0.18 9 1 -0.01 -0.02 0.07 0.32 -0.04 -0.28 -0.04 -0.05 0.17 10 1 0.00 -0.02 -0.06 0.32 0.04 -0.28 0.03 -0.05 -0.16 11 1 0.27 0.11 -0.16 0.26 0.08 -0.17 0.37 0.20 -0.18 12 1 0.01 -0.03 -0.06 -0.08 -0.17 0.17 0.04 -0.05 -0.11 13 6 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.04 0.00 14 6 0.15 0.27 0.16 -0.01 0.02 0.02 -0.06 -0.06 -0.03 15 6 -0.15 0.27 -0.16 -0.01 -0.02 0.02 0.06 -0.06 0.03 16 1 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 17 1 0.14 0.27 0.17 -0.18 -0.06 0.18 0.16 0.06 -0.26 18 1 -0.14 0.27 -0.17 -0.18 0.05 0.18 -0.15 0.05 0.24 19 1 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.16 -0.16 0.11 -0.01 0.01 0.00 -0.01 0.02 -0.01 21 8 -0.16 -0.16 -0.11 -0.01 -0.01 0.00 0.01 0.02 0.01 22 1 -0.09 -0.04 -0.10 -0.18 -0.18 -0.12 -0.18 -0.06 -0.24 23 1 0.08 -0.03 0.10 -0.18 0.18 -0.12 0.17 -0.06 0.24 19 20 21 A A A Frequencies -- 860.8165 881.9847 920.3254 Red. masses -- 1.2370 1.1173 1.8445 Frc consts -- 0.5401 0.5121 0.9205 IR Inten -- 23.1715 33.3406 4.2109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.07 -0.04 -0.05 2 6 -0.01 0.05 0.00 0.03 -0.02 -0.01 -0.01 0.10 0.00 3 6 0.03 -0.02 0.01 0.04 0.01 -0.03 -0.01 -0.05 0.13 4 6 -0.02 -0.02 -0.02 0.04 -0.01 -0.03 0.01 -0.05 -0.13 5 6 0.01 0.05 -0.01 0.02 0.02 -0.01 0.02 0.10 0.00 6 6 0.01 -0.01 0.00 -0.02 0.01 0.00 0.06 -0.04 0.05 7 1 0.00 -0.03 -0.03 0.03 -0.09 -0.05 0.01 -0.07 -0.21 8 1 -0.15 0.07 0.07 0.20 -0.05 -0.05 0.43 -0.01 -0.31 9 1 -0.04 -0.03 0.05 -0.22 0.05 0.20 0.29 -0.09 -0.15 10 1 0.01 -0.03 -0.03 -0.22 -0.05 0.20 -0.28 -0.09 0.14 11 1 0.16 0.07 -0.07 0.19 0.05 -0.05 -0.44 -0.01 0.32 12 1 0.00 -0.02 0.02 0.04 0.10 -0.05 -0.01 -0.06 0.20 13 6 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 -0.03 0.00 14 6 0.07 0.00 -0.02 0.01 0.02 0.00 0.01 0.01 0.00 15 6 -0.06 0.00 0.02 0.01 -0.02 0.00 -0.01 0.01 0.00 16 1 0.00 -0.08 0.00 -0.02 0.01 -0.01 0.00 -0.02 0.00 17 1 -0.44 -0.24 0.49 -0.36 -0.15 0.37 0.06 -0.01 0.00 18 1 0.40 -0.22 -0.44 -0.40 0.18 0.42 -0.07 0.00 0.01 19 1 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 20 8 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 21 8 0.03 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 22 1 0.01 -0.04 0.02 0.05 0.10 0.00 0.07 -0.05 0.06 23 1 -0.01 -0.05 -0.02 0.06 -0.10 0.00 -0.07 -0.06 -0.07 22 23 24 A A A Frequencies -- 949.3554 957.4220 980.1103 Red. masses -- 1.4406 1.4737 2.1969 Frc consts -- 0.7650 0.7959 1.2434 IR Inten -- 0.8067 1.3476 43.4602 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.05 0.06 0.01 -0.03 -0.01 0.00 0.01 2 6 -0.06 0.06 0.02 0.01 -0.04 0.00 0.00 0.01 -0.01 3 6 0.02 0.02 -0.06 -0.10 0.03 0.07 -0.01 0.00 0.02 4 6 0.02 -0.01 -0.07 0.10 0.03 -0.07 0.01 0.00 -0.02 5 6 -0.07 -0.06 0.02 -0.01 -0.04 0.00 0.00 0.01 0.00 6 6 0.03 -0.05 0.05 -0.06 0.01 0.03 0.01 -0.01 0.00 7 1 -0.02 0.16 0.05 -0.02 0.04 0.15 0.00 -0.02 -0.02 8 1 0.40 -0.05 -0.31 -0.25 0.02 0.14 0.01 0.00 -0.03 9 1 -0.27 0.02 0.16 0.44 -0.01 -0.37 0.04 -0.02 -0.04 10 1 -0.29 -0.02 0.18 -0.44 -0.01 0.36 -0.04 -0.02 0.04 11 1 0.39 0.06 -0.31 0.23 0.02 -0.12 -0.01 0.00 0.03 12 1 -0.02 -0.16 0.05 0.02 0.04 -0.15 0.00 -0.02 0.02 13 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.23 0.00 14 6 -0.01 0.01 0.02 0.00 -0.01 0.01 -0.03 0.01 -0.03 15 6 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.03 0.01 0.03 16 1 0.02 0.00 0.02 0.00 -0.03 0.00 0.00 0.48 0.00 17 1 0.12 0.15 -0.19 -0.02 -0.04 0.05 -0.45 0.31 -0.13 18 1 0.12 -0.15 -0.20 0.01 -0.03 -0.04 0.45 0.31 0.13 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.17 0.00 20 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.13 0.00 21 8 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.13 -0.01 22 1 -0.01 -0.09 0.08 -0.13 0.03 -0.17 0.04 -0.01 0.04 23 1 -0.01 0.09 0.08 0.13 0.03 0.17 -0.04 -0.01 -0.04 25 26 27 A A A Frequencies -- 987.3889 998.1409 1014.0487 Red. masses -- 1.4944 2.4692 1.6970 Frc consts -- 0.8584 1.4494 1.0281 IR Inten -- 2.0432 9.6875 2.1820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.04 0.16 0.14 0.13 -0.02 0.04 2 6 0.00 0.01 0.00 0.02 0.07 -0.10 -0.07 0.07 0.01 3 6 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.02 -0.01 -0.05 4 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.02 -0.02 0.05 5 6 0.00 -0.01 0.00 0.02 -0.07 -0.10 0.07 0.07 -0.01 6 6 0.00 -0.01 0.01 0.03 -0.16 0.14 -0.13 -0.01 -0.04 7 1 0.00 0.01 0.00 0.04 0.12 0.10 0.02 -0.14 0.44 8 1 -0.01 0.01 -0.02 -0.36 0.13 -0.23 0.26 -0.02 -0.24 9 1 0.00 -0.01 0.00 0.01 -0.14 -0.15 -0.14 -0.20 -0.09 10 1 0.00 0.01 -0.01 0.02 0.14 -0.15 0.13 -0.21 0.09 11 1 -0.01 -0.01 -0.02 -0.37 -0.12 -0.22 -0.24 -0.02 0.25 12 1 0.00 -0.01 0.00 0.04 -0.12 0.08 -0.02 -0.13 -0.45 13 6 -0.12 0.00 0.15 -0.02 0.00 -0.04 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 0.01 0.01 16 1 -0.33 0.00 -0.61 0.00 0.00 0.02 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.07 -0.19 0.22 -0.02 -0.01 0.03 18 1 0.00 0.00 0.00 -0.07 0.19 0.22 0.02 -0.02 -0.04 19 1 0.67 0.00 0.17 -0.09 0.00 -0.03 0.00 0.01 0.00 20 8 0.03 0.00 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 21 8 0.03 0.00 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 22 1 0.01 0.01 0.01 0.04 0.26 0.04 -0.16 -0.13 -0.13 23 1 0.01 -0.01 0.01 0.05 -0.27 0.05 0.16 -0.13 0.13 28 29 30 A A A Frequencies -- 1026.8775 1046.9483 1052.1342 Red. masses -- 1.0514 1.8528 2.4061 Frc consts -- 0.6532 1.1966 1.5693 IR Inten -- 0.1364 37.8972 6.1152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.04 -0.02 0.13 2 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.07 0.07 -0.11 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.07 0.07 0.11 6 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.04 -0.01 -0.13 7 1 0.00 -0.01 0.00 0.01 -0.03 0.02 0.08 -0.25 0.03 8 1 0.00 0.00 0.00 -0.10 0.02 0.02 -0.25 0.12 0.06 9 1 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.06 -0.29 -0.21 10 1 0.00 -0.01 0.01 0.02 0.03 -0.04 0.06 -0.29 0.20 11 1 0.00 0.00 0.00 -0.11 -0.03 0.02 0.24 0.11 -0.06 12 1 0.00 -0.01 0.00 0.02 0.05 0.03 -0.08 -0.25 -0.03 13 6 0.00 0.02 0.00 0.18 0.00 0.15 0.01 -0.08 0.01 14 6 0.00 0.00 -0.02 0.00 0.03 -0.01 -0.08 0.00 -0.06 15 6 0.00 0.00 0.02 0.00 -0.03 -0.01 0.08 -0.01 0.06 16 1 0.00 -0.65 -0.01 0.14 -0.01 0.12 0.01 0.13 0.01 17 1 -0.04 0.04 -0.04 -0.44 0.40 -0.19 -0.07 0.01 -0.04 18 1 0.04 0.04 0.04 -0.45 -0.39 -0.20 0.03 -0.02 0.03 19 1 0.00 0.75 0.01 0.18 0.00 0.12 0.01 0.02 0.01 20 8 0.02 -0.01 -0.02 -0.06 -0.05 -0.04 0.05 0.02 0.04 21 8 -0.02 -0.01 0.02 -0.05 0.05 -0.04 -0.05 0.03 -0.04 22 1 0.01 0.00 0.01 -0.02 0.12 -0.06 0.19 -0.11 0.31 23 1 -0.01 0.00 -0.01 -0.01 -0.11 -0.04 -0.19 -0.12 -0.32 31 32 33 A A A Frequencies -- 1058.0248 1092.8100 1104.5507 Red. masses -- 3.6413 3.3040 1.8324 Frc consts -- 2.4016 2.3247 1.3172 IR Inten -- 15.2562 27.8566 1.2698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.08 0.02 -0.01 0.01 0.05 -0.06 0.04 2 6 0.05 0.05 -0.06 0.01 0.00 -0.02 0.00 0.08 -0.02 3 6 -0.02 -0.01 -0.01 -0.02 0.03 0.00 -0.07 0.10 -0.05 4 6 0.02 -0.01 0.01 -0.02 -0.03 -0.01 -0.07 -0.10 -0.05 5 6 -0.05 0.05 0.06 0.00 0.00 -0.02 0.00 -0.08 -0.02 6 6 0.02 -0.01 -0.08 0.02 0.01 0.01 0.05 0.06 0.05 7 1 0.05 -0.15 0.01 0.05 -0.21 0.16 0.07 -0.30 0.28 8 1 -0.12 0.08 0.05 -0.04 0.02 0.10 0.25 0.06 0.36 9 1 -0.06 -0.18 -0.11 0.01 0.02 -0.03 -0.02 0.06 -0.11 10 1 0.06 -0.19 0.10 0.01 -0.02 -0.03 -0.02 -0.06 -0.11 11 1 0.12 0.08 -0.05 -0.03 -0.02 0.09 0.25 -0.07 0.36 12 1 -0.05 -0.15 -0.01 0.05 0.20 0.16 0.07 0.30 0.28 13 6 0.00 0.17 0.00 -0.12 0.00 -0.09 0.01 0.00 0.01 14 6 0.14 -0.03 0.18 0.16 0.03 0.14 -0.04 0.00 -0.03 15 6 -0.15 -0.02 -0.18 0.15 -0.03 0.13 -0.04 0.00 -0.03 16 1 0.00 -0.30 0.00 -0.12 0.00 -0.16 0.02 0.00 0.03 17 1 0.41 0.04 -0.10 -0.10 0.40 -0.13 0.09 -0.09 0.00 18 1 -0.42 0.05 0.11 -0.11 -0.40 -0.13 0.09 0.09 0.00 19 1 0.00 -0.21 0.00 -0.18 0.00 -0.08 0.04 0.00 0.01 20 8 -0.12 -0.04 -0.10 -0.06 0.17 -0.04 0.02 -0.03 0.01 21 8 0.12 -0.04 0.10 -0.06 -0.17 -0.04 0.02 0.03 0.01 22 1 0.10 -0.07 0.18 -0.02 0.28 -0.15 -0.02 0.21 -0.13 23 1 -0.10 -0.07 -0.18 -0.02 -0.27 -0.16 -0.02 -0.21 -0.13 34 35 36 A A A Frequencies -- 1142.5929 1144.1639 1168.6689 Red. masses -- 1.3270 1.1104 2.3327 Frc consts -- 1.0207 0.8565 1.8771 IR Inten -- 6.8509 1.1631 133.4530 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 0.06 0.00 -0.01 0.01 -0.03 0.01 2 6 -0.05 -0.04 0.05 0.01 0.00 -0.01 -0.01 -0.01 -0.01 3 6 0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 4 6 0.04 0.04 0.02 0.00 0.01 0.00 0.01 0.01 0.01 5 6 -0.05 0.04 0.05 -0.02 0.00 0.02 -0.01 0.01 -0.01 6 6 0.02 -0.03 -0.04 -0.06 0.00 0.01 0.01 0.03 0.01 7 1 0.07 -0.31 0.20 -0.07 0.40 -0.13 0.00 -0.02 0.01 8 1 -0.07 -0.06 -0.30 -0.05 0.00 -0.08 0.02 -0.01 0.01 9 1 0.04 0.05 0.08 0.01 0.02 0.01 -0.08 -0.18 -0.05 10 1 0.04 -0.05 0.08 0.00 0.02 0.00 -0.08 0.18 -0.05 11 1 -0.08 0.06 -0.30 0.04 0.01 0.06 0.02 0.01 0.01 12 1 0.07 0.27 0.19 0.07 0.42 0.15 0.00 0.02 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.09 14 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.07 -0.01 0.07 15 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.07 0.01 0.07 16 1 0.01 0.00 0.03 0.00 -0.01 0.00 0.03 0.00 -0.06 17 1 0.10 -0.04 -0.03 0.01 0.01 -0.02 0.47 -0.37 0.23 18 1 0.10 0.04 -0.03 0.00 0.02 0.02 0.46 0.36 0.23 19 1 0.03 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.04 20 8 0.01 -0.02 0.01 0.00 0.00 0.00 -0.12 -0.04 -0.10 21 8 0.01 0.02 0.01 0.00 0.00 0.00 -0.12 0.04 -0.10 22 1 -0.11 0.39 -0.31 0.01 -0.49 0.18 0.00 0.02 -0.02 23 1 -0.11 -0.33 -0.29 -0.03 -0.52 -0.21 0.00 -0.02 -0.02 37 38 39 A A A Frequencies -- 1172.5668 1191.1475 1195.9560 Red. masses -- 1.2297 1.3188 1.0271 Frc consts -- 0.9962 1.1025 0.8655 IR Inten -- 16.7775 1.2530 0.0182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 2 6 0.02 0.02 0.02 0.01 0.00 0.00 0.01 0.01 0.01 3 6 -0.03 0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 4 6 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 5 6 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.01 6 6 -0.01 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 7 1 0.00 0.05 -0.04 -0.01 0.03 0.00 -0.04 0.18 -0.06 8 1 -0.03 0.03 0.00 0.02 0.00 0.05 0.30 -0.01 0.49 9 1 0.24 0.61 0.19 -0.02 -0.03 -0.01 -0.13 -0.32 -0.11 10 1 0.24 -0.62 0.18 0.01 -0.03 0.01 0.13 -0.32 0.11 11 1 -0.03 -0.03 0.00 -0.02 0.00 -0.05 -0.30 0.01 -0.48 12 1 0.00 -0.05 -0.04 0.01 0.04 0.00 0.04 0.17 0.05 13 6 0.02 0.00 0.01 0.00 0.03 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.01 -0.05 0.06 -0.04 0.00 0.00 0.00 15 6 0.01 0.00 0.01 0.05 0.06 0.04 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.38 0.00 0.00 -0.02 0.00 17 1 0.07 -0.06 0.04 0.37 -0.39 0.22 -0.04 0.03 -0.01 18 1 0.07 0.06 0.04 -0.38 -0.38 -0.23 0.04 0.03 0.01 19 1 -0.01 0.00 0.01 0.00 0.38 0.00 0.00 -0.02 0.00 20 8 -0.02 -0.01 -0.02 -0.03 -0.05 -0.03 0.00 0.00 0.00 21 8 -0.02 0.01 -0.02 0.03 -0.05 0.03 0.00 0.00 0.00 22 1 0.01 -0.01 0.03 0.02 0.00 0.01 0.00 0.06 -0.04 23 1 0.01 0.01 0.03 -0.02 0.00 -0.01 0.00 0.05 0.03 40 41 42 A A A Frequencies -- 1207.3704 1271.7609 1283.0385 Red. masses -- 1.0619 1.1155 1.1412 Frc consts -- 0.9120 1.0630 1.1069 IR Inten -- 8.1757 16.5820 9.2361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.02 -0.03 -0.06 0.01 0.05 0.02 2 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 -0.03 0.00 0.02 -0.03 0.06 0.01 -0.05 0.02 7 1 -0.04 0.36 -0.29 -0.22 0.19 0.42 0.17 -0.22 -0.23 8 1 0.14 -0.02 0.24 -0.02 0.01 -0.04 0.02 0.00 0.06 9 1 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.02 10 1 -0.01 0.04 0.00 0.00 0.00 0.00 -0.02 0.03 -0.02 11 1 0.15 0.01 0.25 0.02 0.01 0.04 0.02 0.00 0.06 12 1 -0.05 -0.36 -0.30 0.22 0.19 -0.42 0.17 0.22 -0.23 13 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 -0.04 14 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 15 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 1 -0.01 0.00 -0.02 0.00 -0.07 0.00 0.14 -0.01 0.48 17 1 0.04 0.00 -0.02 0.00 0.00 0.00 0.02 -0.01 0.02 18 1 0.04 0.00 -0.02 0.00 0.00 0.00 0.02 0.01 0.02 19 1 -0.02 0.00 0.00 0.00 -0.07 0.00 0.49 0.00 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 1 -0.13 0.34 -0.25 0.39 0.17 0.22 -0.24 -0.20 -0.10 23 1 -0.13 -0.33 -0.26 -0.39 0.18 -0.22 -0.24 0.21 -0.10 43 44 45 A A A Frequencies -- 1287.5510 1291.2153 1301.4861 Red. masses -- 1.1156 2.2414 1.5831 Frc consts -- 1.0896 2.2017 1.5799 IR Inten -- 17.3954 20.2501 7.4397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.03 0.20 -0.10 0.00 0.00 -0.01 2 6 0.00 0.01 -0.01 0.01 -0.06 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.01 0.06 0.04 0.00 0.00 0.00 6 6 -0.01 0.04 -0.02 -0.03 -0.20 -0.11 0.00 0.00 0.01 7 1 -0.17 0.24 0.22 -0.05 -0.10 0.32 -0.03 0.02 0.06 8 1 -0.02 0.00 -0.04 0.18 -0.04 0.39 -0.01 0.00 0.00 9 1 0.02 0.03 0.01 -0.11 -0.22 -0.07 0.00 0.01 0.00 10 1 0.02 -0.03 0.01 -0.11 0.22 -0.07 0.00 0.01 0.00 11 1 -0.02 0.00 -0.04 0.18 0.03 0.39 0.00 0.00 0.00 12 1 -0.17 -0.24 0.22 -0.05 0.09 0.32 0.03 0.02 -0.06 13 6 -0.05 0.00 -0.04 0.01 0.00 0.00 0.00 -0.14 0.00 14 6 0.01 0.00 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 15 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 16 1 0.14 -0.01 0.48 0.00 0.00 -0.02 0.00 0.66 0.01 17 1 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.12 0.15 -0.10 18 1 0.02 0.01 0.01 0.01 0.00 -0.01 0.12 0.15 0.10 19 1 0.50 0.00 0.02 -0.01 0.00 0.00 0.00 0.64 0.00 20 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 0.04 -0.03 21 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.05 0.04 0.03 22 1 0.24 0.20 0.10 0.20 -0.03 0.19 0.04 0.02 0.02 23 1 0.24 -0.20 0.10 0.20 0.02 0.19 -0.04 0.02 -0.02 46 47 48 A A A Frequencies -- 1307.2513 1348.7871 1407.4032 Red. masses -- 1.3113 1.8549 3.2504 Frc consts -- 1.3202 1.9882 3.7934 IR Inten -- 0.0167 19.4362 4.1277 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.04 0.11 -0.13 -0.02 0.00 -0.03 2 6 -0.04 0.02 -0.07 0.03 -0.05 0.06 0.09 -0.04 0.11 3 6 -0.03 -0.06 -0.02 0.01 0.03 0.01 -0.01 0.27 -0.02 4 6 0.03 -0.06 0.02 -0.01 0.03 -0.01 -0.01 -0.27 -0.03 5 6 0.04 0.02 0.07 -0.03 -0.05 -0.06 0.09 0.04 0.11 6 6 -0.01 0.04 0.00 0.04 0.11 0.13 -0.02 0.00 -0.03 7 1 0.03 -0.16 0.14 0.10 -0.43 0.16 -0.02 0.08 -0.09 8 1 0.22 0.00 0.35 -0.02 -0.03 0.01 -0.32 0.03 -0.39 9 1 0.19 0.42 0.15 -0.10 -0.21 -0.07 -0.21 -0.22 -0.16 10 1 -0.19 0.42 -0.14 0.10 -0.21 0.06 -0.21 0.22 -0.16 11 1 -0.22 0.01 -0.35 0.02 -0.03 -0.01 -0.32 -0.02 -0.39 12 1 -0.03 -0.16 -0.14 -0.10 -0.42 -0.17 -0.02 -0.08 -0.09 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 17 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.08 0.02 -0.01 18 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.08 -0.02 -0.01 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.04 -0.16 0.11 0.02 -0.38 0.18 -0.01 0.03 -0.02 23 1 -0.04 -0.16 -0.11 -0.02 -0.38 -0.19 -0.01 -0.03 -0.02 49 50 51 A A A Frequencies -- 1500.5369 1611.7091 1669.7862 Red. masses -- 6.2299 8.3636 8.5412 Frc consts -- 8.2646 12.8001 14.0310 IR Inten -- 24.8965 7.8444 6.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 -0.01 -0.01 -0.03 -0.02 -0.01 -0.05 2 6 -0.09 -0.09 -0.20 0.19 0.14 0.23 0.25 0.15 0.29 3 6 0.11 0.06 0.10 -0.18 -0.25 -0.16 -0.26 -0.19 -0.25 4 6 0.10 -0.06 0.10 -0.17 0.25 -0.15 0.26 -0.20 0.25 5 6 -0.09 0.09 -0.20 0.18 -0.14 0.22 -0.25 0.16 -0.29 6 6 0.00 -0.01 0.04 -0.01 0.01 -0.03 0.02 -0.01 0.05 7 1 0.00 -0.11 0.12 0.01 0.12 -0.13 0.02 0.09 -0.14 8 1 -0.04 -0.07 0.15 0.01 0.13 0.00 -0.02 0.17 -0.08 9 1 0.08 0.09 0.14 -0.07 -0.05 -0.14 0.03 0.29 -0.03 10 1 0.08 -0.10 0.14 -0.07 0.07 -0.14 -0.03 0.29 0.03 11 1 -0.03 0.07 0.15 0.01 -0.12 0.00 0.02 0.17 0.08 12 1 0.00 0.10 0.12 0.01 -0.11 -0.13 -0.02 0.09 0.14 13 6 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 14 6 -0.07 0.38 0.02 0.01 0.33 -0.01 -0.01 -0.01 0.00 15 6 -0.07 -0.38 0.01 0.01 -0.33 -0.01 0.01 0.00 0.00 16 1 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 17 1 0.33 0.15 0.08 0.16 0.11 0.19 -0.01 0.01 -0.01 18 1 0.33 -0.15 0.08 0.16 -0.11 0.18 0.01 0.01 0.01 19 1 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 20 8 0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.07 -0.14 0.12 -0.05 0.10 -0.08 -0.05 0.05 -0.04 23 1 0.07 0.13 0.13 -0.05 -0.10 -0.08 0.05 0.05 0.05 52 53 54 A A A Frequencies -- 2649.5557 2657.1034 2671.8377 Red. masses -- 1.0784 1.0957 1.0894 Frc consts -- 4.4605 4.5577 4.5821 IR Inten -- 0.2644 27.0339 81.4275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 0.00 0.00 0.00 0.06 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 0.00 -0.02 0.00 0.00 0.00 0.06 0.00 -0.02 7 1 0.43 0.17 0.15 0.02 0.01 0.01 -0.43 -0.18 -0.15 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 -0.43 0.18 -0.15 0.02 -0.01 0.01 -0.43 0.18 -0.14 13 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.66 0.00 0.20 -0.04 0.00 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.03 -0.01 0.72 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.29 -0.17 -0.37 0.00 0.00 -0.01 -0.30 0.18 0.38 23 1 -0.30 -0.18 0.37 0.01 0.00 -0.01 -0.29 -0.18 0.37 55 56 57 A A A Frequencies -- 2697.0045 2731.8329 2733.2560 Red. masses -- 1.0401 1.0531 1.0461 Frc consts -- 4.4575 4.6306 4.6043 IR Inten -- 28.4333 8.0125 40.4353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.01 0.02 -0.03 7 1 0.00 0.00 0.00 -0.42 -0.15 -0.11 0.48 0.17 0.13 8 1 0.00 0.00 0.00 0.02 0.12 -0.01 -0.03 -0.15 0.01 9 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 11 1 0.00 0.00 0.00 -0.02 0.13 0.01 -0.02 0.11 0.01 12 1 -0.01 0.00 0.00 0.48 -0.18 0.13 0.42 -0.15 0.11 13 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.68 0.00 -0.24 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 19 1 -0.07 0.00 0.69 0.00 0.00 0.00 0.00 0.00 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.01 0.02 0.28 -0.14 -0.31 -0.33 0.16 0.36 23 1 -0.01 -0.01 0.02 -0.33 -0.17 0.37 -0.28 -0.14 0.32 58 59 60 A A A Frequencies -- 2738.0412 2742.1170 2752.2357 Red. masses -- 1.0698 1.0702 1.0756 Frc consts -- 4.7251 4.7413 4.8005 IR Inten -- 56.5661 36.8624 188.5137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 3 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.11 0.04 0.03 -0.10 -0.03 -0.03 0.01 0.00 0.00 8 1 0.12 0.67 -0.05 -0.11 -0.62 0.05 0.02 0.14 -0.01 9 1 0.09 -0.08 0.12 -0.08 0.07 -0.10 0.03 -0.03 0.04 10 1 -0.08 -0.07 -0.11 -0.09 -0.08 -0.12 -0.03 -0.02 -0.03 11 1 -0.10 0.62 0.06 -0.12 0.68 0.06 -0.02 0.13 0.01 12 1 -0.08 0.03 -0.02 -0.10 0.04 -0.03 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.02 -0.04 -0.03 15 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.02 -0.04 0.03 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.05 -0.09 -0.09 -0.03 -0.07 -0.06 0.22 0.45 0.42 18 1 0.05 -0.10 0.09 -0.03 0.06 -0.06 -0.23 0.50 -0.46 19 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.06 0.03 0.07 0.05 -0.02 -0.06 0.00 0.00 0.00 23 1 0.05 0.02 -0.05 0.05 0.02 -0.06 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2758.7903 2760.0299 2770.7475 Red. masses -- 1.0850 1.0706 1.0785 Frc consts -- 4.8655 4.8050 4.8781 IR Inten -- 56.8206 63.3726 157.9220 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 0.02 0.00 3 6 0.01 -0.01 0.01 -0.03 0.03 -0.03 -0.03 0.02 -0.04 4 6 0.01 0.01 0.01 0.03 0.03 0.03 -0.03 -0.02 -0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.01 8 1 -0.01 -0.04 0.00 -0.03 -0.16 0.01 -0.03 -0.17 0.01 9 1 -0.12 0.11 -0.15 0.36 -0.33 0.47 0.35 -0.32 0.45 10 1 -0.12 -0.10 -0.15 -0.37 -0.32 -0.48 0.35 0.31 0.45 11 1 -0.01 0.05 0.00 0.03 -0.17 -0.02 -0.03 0.17 0.02 12 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 -0.02 0.04 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 16 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.23 0.48 0.45 -0.01 -0.02 -0.02 0.07 0.14 0.13 18 1 0.20 -0.44 0.41 0.01 -0.02 0.02 0.06 -0.14 0.13 19 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 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 -- 949.747021655.075401780.47514 X 0.99982 -0.00001 0.01910 Y 0.00005 1.00000 -0.00192 Z -0.01910 0.00192 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09120 0.05233 0.04865 Rotational constants (GHZ): 1.90023 1.09043 1.01363 1 imaginary frequencies ignored. Zero-point vibrational energy 470680.3 (Joules/Mol) 112.49529 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 97.59 232.48 262.56 279.12 307.34 (Kelvin) 325.47 333.17 506.42 663.11 744.23 803.82 811.96 998.70 1109.28 1121.54 1147.14 1183.75 1238.52 1268.98 1324.14 1365.91 1377.51 1410.16 1420.63 1436.10 1458.99 1477.45 1506.32 1513.78 1522.26 1572.31 1589.20 1643.93 1646.19 1681.45 1687.06 1713.79 1720.71 1737.13 1829.78 1846.00 1852.50 1857.77 1872.55 1880.84 1940.60 2024.94 2158.94 2318.89 2402.45 3812.11 3822.97 3844.17 3880.38 3930.49 3932.54 3939.43 3945.29 3959.85 3969.28 3971.06 3986.48 Zero-point correction= 0.179273 (Hartree/Particle) Thermal correction to Energy= 0.188697 Thermal correction to Enthalpy= 0.189641 Thermal correction to Gibbs Free Energy= 0.144882 Sum of electronic and zero-point Energies= 0.170972 Sum of electronic and thermal Energies= 0.180396 Sum of electronic and thermal Enthalpies= 0.181340 Sum of electronic and thermal Free Energies= 0.136581 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.409 37.498 94.204 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.632 31.536 23.820 Vibration 1 0.598 1.970 4.215 Vibration 2 0.622 1.890 2.531 Vibration 3 0.630 1.864 2.303 Vibration 4 0.635 1.848 2.189 Vibration 5 0.644 1.820 2.013 Vibration 6 0.650 1.801 1.909 Vibration 7 0.653 1.793 1.867 Vibration 8 0.729 1.571 1.157 Vibration 9 0.819 1.337 0.764 Vibration 10 0.872 1.212 0.616 Vibration 11 0.914 1.121 0.526 Vibration 12 0.920 1.108 0.515 Q Log10(Q) Ln(Q) Total Bot 0.228565D-66 -66.640990 -153.446550 Total V=0 0.658470D+16 15.818536 36.423525 Vib (Bot) 0.517730D-80 -80.285897 -184.865109 Vib (Bot) 1 0.304143D+01 0.483078 1.112329 Vib (Bot) 2 0.125058D+01 0.097111 0.223607 Vib (Bot) 3 0.109968D+01 0.041264 0.095015 Vib (Bot) 4 0.103016D+01 0.012905 0.029715 Vib (Bot) 5 0.928437D+00 -0.032248 -0.074253 Vib (Bot) 6 0.872118D+00 -0.059425 -0.136830 Vib (Bot) 7 0.849979D+00 -0.070592 -0.162544 Vib (Bot) 8 0.523498D+00 -0.281085 -0.647223 Vib (Bot) 9 0.368779D+00 -0.433233 -0.997557 Vib (Bot) 10 0.312834D+00 -0.504687 -1.162084 Vib (Bot) 11 0.278549D+00 -0.555099 -1.278163 Vib (Bot) 12 0.274241D+00 -0.561868 -1.293748 Vib (V=0) 0.149152D+03 2.173629 5.004966 Vib (V=0) 1 0.358226D+01 0.554157 1.275993 Vib (V=0) 2 0.184683D+01 0.266427 0.613470 Vib (V=0) 3 0.170801D+01 0.232490 0.535328 Vib (V=0) 4 0.164509D+01 0.216190 0.497795 Vib (V=0) 5 0.155451D+01 0.191594 0.441161 Vib (V=0) 6 0.150528D+01 0.177618 0.408980 Vib (V=0) 7 0.148614D+01 0.172059 0.396179 Vib (V=0) 8 0.122391D+01 0.087750 0.202053 Vib (V=0) 9 0.112129D+01 0.049717 0.114478 Vib (V=0) 10 0.108980D+01 0.037347 0.085995 Vib (V=0) 11 0.107235D+01 0.030338 0.069856 Vib (V=0) 12 0.107027D+01 0.029493 0.067911 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598863D+06 5.777327 13.302788 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027599 -0.000050257 -0.000029422 2 6 0.005911826 -0.003375427 0.019140919 3 6 -0.000004587 -0.000020419 -0.000006780 4 6 -0.000015432 0.000005157 -0.000004207 5 6 -0.000276159 0.007234979 0.018536875 6 6 -0.000076869 -0.000000653 -0.000018414 7 1 0.000032867 0.000025797 -0.000013528 8 1 -0.000003976 -0.000000777 -0.000007325 9 1 -0.000000767 0.000002961 0.000002331 10 1 0.000002464 -0.000002320 0.000001796 11 1 -0.000002741 -0.000002167 -0.000005452 12 1 0.000056750 0.000002469 -0.000000114 13 6 0.000010219 0.000022288 0.000016730 14 6 0.000277650 -0.007212462 -0.018519399 15 6 -0.005912732 0.003357689 -0.019130883 16 1 -0.000006586 -0.000005627 0.000004117 17 1 0.000004931 -0.000003168 0.000005756 18 1 0.000003736 0.000008633 0.000004137 19 1 -0.000005187 -0.000009262 0.000000175 20 8 0.000003339 0.000002897 -0.000031164 21 8 0.000001709 0.000002347 0.000022334 22 1 0.000010681 0.000019957 0.000015759 23 1 0.000016462 -0.000002636 0.000015759 ------------------------------------------------------------------- Cartesian Forces: Max 0.019140919 RMS 0.004839549 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019126193 RMS 0.002350737 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 --- 0.00196 0.00326 0.00365 0.00812 0.01190 Eigenvalues --- 0.01240 0.01344 0.01626 0.01957 0.02061 Eigenvalues --- 0.02389 0.02644 0.02705 0.02963 0.03051 Eigenvalues --- 0.03188 0.03624 0.04059 0.04371 0.04897 Eigenvalues --- 0.05013 0.05507 0.05940 0.06363 0.06942 Eigenvalues --- 0.07623 0.07706 0.09606 0.09874 0.10033 Eigenvalues --- 0.10453 0.10654 0.10670 0.13099 0.14703 Eigenvalues --- 0.15874 0.18323 0.19550 0.23533 0.23842 Eigenvalues --- 0.24606 0.24848 0.24918 0.25007 0.26331 Eigenvalues --- 0.26429 0.26588 0.27133 0.27911 0.28079 Eigenvalues --- 0.29987 0.30606 0.31985 0.32919 0.36142 Eigenvalues --- 0.38763 0.40867 0.41855 0.57010 0.57237 Eigenvalues --- 0.647071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 62.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062363 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84660 -0.00014 0.00000 0.00000 0.00000 2.84660 R2 2.91048 0.00002 0.00000 0.00010 0.00010 2.91058 R3 2.09528 0.00055 0.00000 -0.00012 -0.00012 2.09517 R4 2.09916 0.00001 0.00000 0.00003 0.00003 2.09919 R5 2.58847 0.00001 0.00000 -0.00006 -0.00006 2.58841 R6 2.06094 0.00000 0.00000 0.00001 0.00001 2.06095 R7 4.15740 0.01913 0.00000 0.00000 0.00000 4.15740 R8 2.70312 0.00008 0.00000 0.00004 0.00004 2.70316 R9 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R10 2.58760 0.00004 0.00000 -0.00004 -0.00004 2.58756 R11 2.05124 0.00000 0.00000 0.00000 0.00000 2.05124 R12 2.84585 -0.00011 0.00000 0.00006 0.00006 2.84592 R13 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R14 4.18064 0.01883 0.00000 0.00000 0.00000 4.18064 R15 2.09559 0.00054 0.00000 -0.00023 -0.00023 2.09536 R16 2.09914 0.00001 0.00000 0.00003 0.00003 2.09917 R17 4.45728 0.00100 0.00000 -0.00238 -0.00238 4.45490 R18 4.44982 0.00095 0.00000 0.00044 0.00044 4.45025 R19 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07528 R20 2.07358 0.00001 0.00000 0.00004 0.00004 2.07362 R21 2.74732 0.00006 0.00000 -0.00003 -0.00003 2.74730 R22 2.74684 0.00007 0.00000 0.00002 0.00002 2.74686 R23 2.60395 -0.00016 0.00000 0.00002 0.00002 2.60397 R24 2.02477 0.00000 0.00000 -0.00001 -0.00001 2.02476 R25 2.66849 -0.00030 0.00000 -0.00003 -0.00003 2.66847 R26 2.02542 0.00000 0.00000 0.00000 0.00000 2.02541 R27 2.66983 -0.00030 0.00000 -0.00004 -0.00004 2.66979 A1 1.97614 0.00007 0.00000 -0.00001 -0.00001 1.97612 A2 1.92123 0.00084 0.00000 -0.00021 -0.00021 1.92102 A3 1.87640 -0.00057 0.00000 -0.00007 -0.00007 1.87633 A4 1.92974 -0.00061 0.00000 0.00009 0.00009 1.92983 A5 1.91125 0.00034 0.00000 -0.00019 -0.00019 1.91106 A6 1.84357 -0.00009 0.00000 0.00042 0.00042 1.84399 A7 2.11796 -0.00008 0.00000 0.00005 0.00005 2.11801 A8 1.99860 0.00003 0.00000 -0.00002 -0.00002 1.99859 A9 2.11608 0.00005 0.00000 0.00003 0.00003 2.11611 A10 2.06394 0.00000 0.00000 0.00002 0.00002 2.06396 A11 2.12766 0.00000 0.00000 0.00005 0.00005 2.12771 A12 2.07574 -0.00001 0.00000 -0.00005 -0.00005 2.07569 A13 2.06468 0.00002 0.00000 0.00001 0.00001 2.06469 A14 2.07539 -0.00002 0.00000 -0.00005 -0.00005 2.07534 A15 2.12749 -0.00001 0.00000 0.00004 0.00004 2.12753 A16 2.11971 -0.00008 0.00000 0.00004 0.00004 2.11975 A17 2.11627 0.00005 0.00000 0.00005 0.00005 2.11632 A18 1.99905 0.00003 0.00000 -0.00004 -0.00004 1.99901 A19 1.97612 0.00002 0.00000 -0.00001 -0.00001 1.97611 A20 1.92977 -0.00057 0.00000 -0.00003 -0.00003 1.92974 A21 1.91124 0.00034 0.00000 -0.00017 -0.00017 1.91108 A22 1.92079 0.00084 0.00000 -0.00010 -0.00010 1.92069 A23 1.87687 -0.00052 0.00000 -0.00004 -0.00004 1.87683 A24 1.84354 -0.00012 0.00000 0.00038 0.00038 1.84392 A25 1.90801 0.00339 0.00000 0.00039 0.00039 1.90840 A26 1.91236 0.00340 0.00000 0.00038 0.00038 1.91274 A27 2.02354 0.00000 0.00000 -0.00014 -0.00014 2.02339 A28 1.89025 -0.00003 0.00000 -0.00001 -0.00001 1.89024 A29 1.89034 -0.00003 0.00000 0.00005 0.00005 1.89038 A30 1.89680 -0.00002 0.00000 0.00015 0.00015 1.89695 A31 1.89726 -0.00002 0.00000 -0.00005 -0.00005 1.89721 A32 1.85897 0.00010 0.00000 0.00002 0.00002 1.85899 A33 2.34677 0.00008 0.00000 -0.00007 -0.00007 2.34669 A34 1.91489 0.00011 0.00000 0.00002 0.00002 1.91491 A35 1.94499 -0.00009 0.00000 0.00003 0.00003 1.94502 A36 2.34421 0.00007 0.00000 -0.00010 -0.00010 2.34411 A37 1.91399 0.00015 0.00000 -0.00001 -0.00001 1.91398 A38 1.94351 -0.00010 0.00000 0.00017 0.00017 1.94368 A39 1.55012 -0.00061 0.00000 -0.00157 -0.00157 1.54855 A40 1.58887 0.00091 0.00000 -0.00040 -0.00040 1.58847 A41 1.86834 -0.00016 0.00000 -0.00002 -0.00002 1.86831 A42 1.54441 -0.00059 0.00000 0.00091 0.00091 1.54532 A43 1.58762 0.00093 0.00000 0.00027 0.00027 1.58789 A44 1.86841 -0.00019 0.00000 -0.00001 -0.00001 1.86840 D1 0.52787 0.00002 0.00000 0.00003 0.00003 0.52791 D2 -2.94612 0.00004 0.00000 0.00024 0.00024 -2.94587 D3 2.69770 -0.00008 0.00000 -0.00002 -0.00002 2.69768 D4 -0.77629 -0.00006 0.00000 0.00019 0.00019 -0.77610 D5 -1.58555 -0.00006 0.00000 0.00033 0.00033 -1.58522 D6 1.22365 -0.00004 0.00000 0.00054 0.00054 1.22418 D7 -0.00445 0.00002 0.00000 -0.00020 -0.00020 -0.00465 D8 2.16016 0.00070 0.00000 -0.00036 -0.00036 2.15981 D9 -2.09867 0.00043 0.00000 -0.00002 -0.00002 -2.09869 D10 -2.16964 -0.00067 0.00000 0.00002 0.00002 -2.16962 D11 -0.00502 0.00001 0.00000 -0.00014 -0.00014 -0.00516 D12 2.01933 -0.00026 0.00000 0.00020 0.00020 2.01952 D13 2.08919 -0.00042 0.00000 -0.00043 -0.00043 2.08875 D14 -2.02938 0.00027 0.00000 -0.00059 -0.00059 -2.02998 D15 -0.00504 0.00000 0.00000 -0.00025 -0.00025 -0.00529 D16 -0.75135 -0.00121 0.00000 -0.00080 -0.00080 -0.75215 D17 1.44502 -0.00095 0.00000 -0.00090 -0.00090 1.44412 D18 -2.77207 -0.00091 0.00000 -0.00083 -0.00083 -2.77290 D19 -0.55166 -0.00002 0.00000 0.00015 0.00015 -0.55151 D20 2.78237 0.00000 0.00000 0.00006 0.00006 2.78243 D21 2.94458 -0.00004 0.00000 -0.00007 -0.00007 2.94451 D22 -0.00457 -0.00002 0.00000 -0.00016 -0.00016 -0.00473 D23 0.00178 0.00001 0.00000 -0.00016 -0.00016 0.00163 D24 -2.95442 0.00002 0.00000 -0.00017 -0.00017 -2.95458 D25 2.95678 -0.00001 0.00000 -0.00006 -0.00006 2.95673 D26 0.00058 0.00000 0.00000 -0.00007 -0.00007 0.00052 D27 0.54679 0.00002 0.00000 -0.00004 -0.00004 0.54675 D28 -2.94114 0.00002 0.00000 0.00013 0.00013 -2.94101 D29 -2.78602 0.00001 0.00000 -0.00004 -0.00004 -2.78606 D30 0.00923 0.00001 0.00000 0.00013 0.00013 0.00937 D31 -0.51995 -0.00004 0.00000 0.00022 0.00022 -0.51973 D32 -2.68947 0.00005 0.00000 0.00035 0.00035 -2.68912 D33 1.59378 0.00004 0.00000 -0.00002 -0.00002 1.59376 D34 2.94632 -0.00004 0.00000 0.00004 0.00004 2.94636 D35 0.77680 0.00004 0.00000 0.00017 0.00017 0.77697 D36 -1.22313 0.00004 0.00000 -0.00020 -0.00020 -1.22334 D37 -1.43591 0.00090 0.00000 -0.00054 -0.00054 -1.43645 D38 0.76014 0.00113 0.00000 -0.00065 -0.00065 0.75949 D39 2.78118 0.00086 0.00000 -0.00054 -0.00054 2.78064 D40 -1.83401 -0.00020 0.00000 0.00111 0.00111 -1.83290 D41 0.03409 -0.00041 0.00000 0.00110 0.00110 0.03519 D42 1.82779 0.00018 0.00000 0.00090 0.00090 1.82870 D43 -0.04027 0.00037 0.00000 0.00094 0.00094 -0.03933 D44 2.65391 -0.00040 0.00000 0.00000 0.00000 2.65392 D45 -2.04590 0.00037 0.00000 -0.00090 -0.00090 -2.04681 D46 0.44189 -0.00037 0.00000 0.00009 0.00009 0.44198 D47 2.02526 0.00039 0.00000 -0.00082 -0.00082 2.02444 D48 -1.59936 -0.00039 0.00000 0.00006 0.00006 -1.59930 D49 -0.01600 0.00037 0.00000 -0.00084 -0.00084 -0.01684 D50 -2.65549 0.00042 0.00000 0.00100 0.00100 -2.65449 D51 2.04739 -0.00038 0.00000 0.00044 0.00044 2.04783 D52 -0.44310 0.00039 0.00000 0.00082 0.00082 -0.44229 D53 -2.02341 -0.00041 0.00000 0.00026 0.00026 -2.02315 D54 1.59785 0.00041 0.00000 0.00097 0.00097 1.59882 D55 0.01754 -0.00039 0.00000 0.00041 0.00041 0.01795 D56 -0.01146 0.00001 0.00000 -0.00050 -0.00050 -0.01196 D57 -2.67808 -0.00029 0.00000 -0.00070 -0.00070 -2.67877 D58 2.66927 0.00027 0.00000 -0.00054 -0.00054 2.66873 D59 0.00265 -0.00002 0.00000 -0.00074 -0.00074 0.00191 D60 1.56327 -0.00059 0.00000 -0.00079 -0.00079 1.56248 D61 0.00856 -0.00022 0.00000 0.00098 0.00098 0.00954 D62 -1.92632 -0.00036 0.00000 -0.00085 -0.00085 -1.92717 D63 2.80215 0.00001 0.00000 0.00092 0.00092 2.80307 D64 -1.56111 0.00060 0.00000 -0.00085 -0.00085 -1.56196 D65 -0.01275 0.00026 0.00000 0.00019 0.00019 -0.01257 D66 1.93949 0.00034 0.00000 -0.00093 -0.00093 1.93856 D67 -2.79534 0.00001 0.00000 0.00010 0.00010 -2.79523 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003013 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-1.098647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C9H12O2|TW2115|14-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.3695883882,-0.3901292939,-1.2690750285|C,0 .0273229279,-0.2780302305,-1.8215070733|C,0.7423551444,0.8859099619,-1 .7204579142|C,0.0266526401,2.1242526995,-1.740756597|C,-1.3370242623,2 .0839901188,-1.8579972422|C,-2.1409026537,0.9427609129,-1.2929399316|H ,-1.9322043043,-1.1755073541,-1.8131616426|H,0.5237167888,-1.233677055 1,-1.9939850593|H,1.8244276681,0.9034416045,-1.8031779597|H,0.58364903 11,3.0507307884,-1.8389523164|H,-1.9140329637,2.9860534862,-2.06389326 74|H,-3.0913494363,0.8328876539,-1.8535860151|C,-2.8289810336,-0.40906 18446,-4.283730795|C,-1.3041851636,1.2800760412,-3.9188019911|C,-0.612 2557497,0.0886999621,-3.8942945581|H,-3.1823911602,-0.6332397979,-5.29 90514494|H,-1.0441353906,2.2944266261,-4.1457335948|H,0.4003227389,-0. 1935155815,-4.1035860412|H,-3.4667810829,-0.7636587258,-3.4642671454|O ,-2.6726955615,1.0312253574,-4.1623077817|O,-1.5031913285,-0.983335645 ,-4.1245348194|H,-1.2869168947,-0.7521409306,-0.2221492826|H,-2.434272 0755,1.2201138361,-0.258084814||Version=EM64W-G09RevD.01|State=1-A|HF= -0.008301|RMSD=1.473e-009|RMSF=4.840e-003|ZeroPoint=0.1792727|Thermal= 0.1886972|Dipole=-0.1116959,-0.0629898,0.0133596|DipoleDeriv=-0.184783 4,-0.0881036,0.0179544,-0.0776145,-0.2946249,0.0434315,0.001901,0.1242 256,-0.3198435,-0.0168339,0.1879102,-0.1237577,0.0567662,-0.1136435,-0 .0878476,-0.0281774,-0.1416596,0.0518257,-0.3503397,-0.0781361,-0.0461 954,-0.0000927,-0.1446121,0.0261291,-0.0393322,0.1182233,-0.3001343,-0 .2252095,-0.0666034,0.0102388,-0.1426351,-0.2642697,-0.0493052,0.08851 08,-0.0931799,-0.2888249,0.0188882,0.0342638,-0.1377954,0.1642125,-0.1 512334,-0.0637864,-0.1416218,0.0483821,0.0427356,-0.3423413,0.0130773, 0.0457033,0.0026207,-0.1423241,-0.0110842,0.1083048,-0.0641196,-0.3148 51,0.1022328,0.0405668,0.0055674,0.0371968,0.1552944,0.0012166,0.01439 22,-0.0053697,0.1478159,0.0900867,-0.072375,0.0203028,-0.0702358,0.209 6712,-0.0116077,0.0063693,0.0331662,0.0954844,0.2798935,0.0339515,0.03 94603,-0.0037064,0.0751226,-0.0043839,0.0052397,-0.0091588,0.1477191,0 .1385807,0.0772006,0.0127612,0.1138504,0.2158642,0.0346848,-0.0079611, 0.0085081,0.1467849,0.1175845,-0.0863008,0.0017576,-0.0879156,0.182275 6,0.0211339,0.0330786,-0.0148353,0.0935544,0.1758281,-0.0053751,0.0040 333,-0.0018346,0.0824595,0.0061182,0.0031542,0.016931,0.1475267,0.5315 122,0.0613637,0.1570087,0.0621329,0.468444,0.0927019,0.0501637,0.02418 74,0.1797287,0.6811266,-0.0202175,0.4508674,0.0541849,-0.291228,0.1198 574,0.1959998,0.026281,0.0216191,-0.0491575,0.4694733,0.3047475,0.3885 808,0.4339439,0.3223137,0.1043237,0.1548329,0.0151078,0.0618289,0.0057 142,0.0466288,0.0062717,0.0575505,0.028927,0.0823964,0.0502202,0.17863 68,0.050465,0.0192185,-0.0572642,-0.0107169,0.318079,-0.1135794,-0.060 7268,-0.0358328,0.1404492,0.2590739,-0.1303059,-0.1199021,-0.1005647,0 .1115987,0.0040338,-0.0557642,-0.036584,0.1395187,0.0906489,0.0439933, -0.0348636,0.0430899,0.0384811,-0.0191809,-0.072466,-0.0406545,0.08740 22,-0.9290882,0.0421714,-0.3489608,-0.3490681,-0.4866502,-0.1257716,-0 .1739483,0.0032847,-0.379438,-0.7158727,-0.4647069,-0.2598393,-0.06750 71,-0.6950276,-0.2227239,-0.0855718,-0.1521084,-0.3735604,0.0923321,-0 .0138489,0.0259534,0.0150587,0.1316832,-0.0304198,0.0000433,-0.0329846 ,0.1713987,0.1234321,-0.0029838,-0.0143721,-0.032196,0.1030659,0.03913 24,-0.0284458,0.0181603,0.169301|Polar=87.8307281,0.8539993,87.1995162 ,13.5672934,7.3857389,61.5431755|HyperPolar=106.7353582,9.4302524,32.6 498362,73.7058136,41.2857122,-7.4482898,43.179165,11.8783397,2.5984213 ,-25.1100488|PG=C01 [X(C9H12O2)]|NImag=1||0.48183397,-0.00366182,0.457 45792,-0.01925680,-0.00070024,0.40907658,-0.20078542,-0.01224696,0.061 41197,0.52194914,-0.00478092,-0.05945583,0.00731779,0.12767583,0.69312 067,0.05574040,0.00323124,-0.07023778,-0.11388625,0.02553066,0.1400356 7,-0.03274417,-0.02920478,0.00613993,-0.18230248,-0.20204646,-0.009042 37,0.61203163,-0.02720318,-0.00390670,-0.00425997,-0.13358680,-0.34368 190,0.03227130,0.06731991,0.68368770,0.00732812,0.00761070,0.00387816, -0.01048210,-0.02771167,-0.05053117,0.00470726,0.02213900,0.15111079,- 0.00461041,-0.00046928,-0.00542697,0.04875318,0.02751866,0.03978760,-0 .12780789,0.03701499,0.00128909,0.72490499,0.00104498,-0.00308037,0.00 357182,-0.02399450,-0.08006579,-0.03044046,0.13602357,-0.22737115,0.00 582594,0.00330890,0.57091430,-0.00152063,0.00153978,-0.00244205,0.0000 8503,-0.00102466,0.00750627,0.00140197,0.00286405,-0.06137796,0.028881 19,-0.01738035,0.15215295,0.01180571,0.00257417,0.00102646,-0.02471178 ,-0.01215580,-0.02396646,-0.04629708,0.08151704,-0.00356173,-0.4501384 6,-0.04876270,-0.03321082,0.76370115,-0.00385345,-0.03823979,0.0137141 0,-0.00461839,-0.01604593,-0.01482731,0.03068083,0.01635609,0.00077081 ,0.02035364,-0.07780116,0.00573641,-0.00859044,0.44883877,-0.00090656, 0.00850585,0.00576135,-0.02428176,-0.01390030,-0.03310912,-0.00789353, 0.04999141,0.00617853,0.01667042,-0.02367031,-0.05036037,-0.02498798,- 0.11881482,0.14634426,-0.09141717,0.05833217,-0.00290379,-0.02656661,0 .02474396,0.00582192,-0.00319456,-0.00117483,0.00060068,-0.03570851,-0 .02747283,0.01032891,-0.10329142,-0.06944132,0.03182212,0.46063765,0.0 5245759,-0.15510534,0.00194917,0.01846994,-0.00038196,-0.00462435,0.00 028710,-0.00470188,-0.00201379,-0.02566031,-0.00089122,0.00228617,-0.0 6186064,-0.15625440,0.04780529,0.00883923,0.47834443,-0.00174047,0.000 10096,-0.05653211,0.01148810,-0.00548495,0.00633866,0.00036565,-0.0064 3481,-0.00222280,-0.00054002,0.00716785,0.00381997,0.03793697,0.050544 82,-0.07169540,-0.00972780,-0.01815394,0.40955208,-0.07926405,-0.06317 490,-0.04495693,-0.02945429,-0.02079383,-0.00662861,-0.00244770,-0.000 93125,0.00073125,-0.00047290,0.00043360,-0.00022383,-0.00034984,0.0009 0440,0.00037957,0.00547356,0.00797840,0.00367668,0.10771137,-0.0615036 8,-0.12052181,-0.06158770,-0.01504372,-0.00396498,-0.00022899,-0.00000 363,0.00089834,-0.00046963,0.00037095,-0.00009723,-0.00007458,0.000550 69,-0.00122202,-0.00011172,-0.00292748,-0.03285962,-0.01340054,0.07769 313,0.15596336,-0.04520758,-0.06245898,-0.07554799,0.00348020,0.003785 93,0.00640944,0.00130974,0.00034790,-0.00047958,0.00021689,-0.00021270 ,-0.00005010,-0.00035554,0.00015556,-0.00040586,0.00087676,-0.00595238 ,0.00217210,0.05265207,0.07486339,0.08948101,-0.02487773,0.02076535,0. 01106822,-0.07183057,0.07494049,0.01297019,0.00692703,-0.01160846,-0.0 0111512,-0.00100711,-0.00121347,0.00149581,-0.00002754,-0.00020805,0.0 0061417,-0.00236627,-0.00002373,0.00103540,-0.00081003,0.00041477,0.00 010794,0.09503070,0.00887674,-0.00135059,-0.00377697,0.07222117,-0.175 38123,-0.02621902,0.00394892,-0.04012836,-0.00613415,-0.00154804,-0.00 223569,-0.00113227,-0.00011304,0.00039665,-0.00049936,-0.00047527,0.00 008703,0.00024205,-0.00013336,0.00053293,0.00015706,-0.08475423,0.2202 2397,0.01235319,-0.00793849,0.00139533,0.01137944,-0.02503087,-0.03861 722,0.00194423,-0.00627594,0.00400866,-0.00189596,-0.00036593,0.006568 47,-0.00010640,0.00134047,0.00107406,0.00105300,0.00139247,-0.00024261 ,0.00007798,0.00005820,0.00031014,-0.02232530,0.03299106,0.03581230,-0 .00015204,-0.00082781,-0.00048436,-0.02826710,-0.01513720,0.00160108,- 0.21905761,-0.00330326,0.01409798,-0.02630523,0.01421736,0.00127401,-0 .00002271,0.00145777,0.00039640,0.00025148,-0.00008310,-0.00011846,-0. 00023056,-0.00013651,0.00010511,0.00043796,-0.00058147,-0.00035609,0.2 7297204,-0.00136395,-0.00204819,-0.00062549,-0.02930009,-0.00721546,0. 00192817,-0.00327387,-0.03364172,-0.00127751,0.02835259,-0.00719302,-0 .00208623,0.00099073,-0.00252676,0.00021967,0.00001612,-0.00001344,-0. 00005720,-0.00037669,-0.00001318,0.00022907,-0.00067112,-0.00030799,0. 00020903,0.00442878,0.05314277,0.00263485,-0.00114161,0.00543416,0.000 58563,0.00237555,0.00831123,0.01379585,-0.00566351,-0.04098903,-0.0002 7818,0.00215923,0.00528020,0.00142625,0.00047547,0.00444118,0.00005800 ,0.00016697,-0.00058538,0.00052415,0.00011946,-0.00015684,-0.00066686, 0.00019942,-0.00193574,-0.01632517,0.00142038,0.02385904,0.00002446,0. 00014770,-0.00010248,-0.00086553,0.00145700,0.00028574,0.00645463,0.00 944169,-0.00138283,-0.08287671,-0.08188683,0.00739846,-0.03179577,-0.0 2726441,0.00262826,-0.00250999,-0.00004940,-0.00088562,-0.00002401,-0. 00000060,0.00001717,0.00024732,0.00019269,0.00024566,0.00045266,0.0008 4943,-0.00008501,0.11205131,0.00005483,0.00021290,-0.00009040,0.001948 34,-0.00166970,0.00042587,-0.00465257,-0.03991501,0.00319867,-0.082009 50,-0.16916945,0.01491357,-0.01312234,-0.00378924,0.00056109,0.0005527 5,0.00039804,0.00003271,-0.00003147,-0.00001675,0.00002114,-0.00027641 ,-0.00032963,-0.00024012,0.00034493,-0.00023737,0.00005510,0.09736540, 0.21343106,0.00017866,-0.00005094,-0.00058012,0.00101163,0.00117175,0. 00445257,0.00186738,-0.00008368,0.00523347,0.00343693,0.01684808,-0.04 165226,0.00216838,-0.00074028,0.00829639,0.00019259,0.00296797,0.00540 105,-0.00007534,0.00006221,0.00005261,0.00003655,0.00009735,-0.0002436 0,0.00001163,-0.00009503,-0.00053442,-0.00817254,-0.01824268,0.0245118 3,-0.00077952,-0.00139776,0.00075066,0.00014203,-0.00020729,-0.0001333 9,-0.00310333,-0.00032750,-0.00036358,-0.03159455,0.02601584,-0.007066 63,-0.08533516,0.07951445,-0.01911327,0.00558272,-0.00887949,0.0025513 3,0.00012424,-0.00003992,0.00005739,-0.00004298,0.00005955,0.00011467, -0.00022099,0.00046129,0.00009335,-0.00066369,0.00005643,-0.00014135,0 .11513296,-0.00093442,-0.00152074,0.00078976,-0.00031766,0.00020892,0. 00077942,-0.00004768,-0.00005268,0.00203742,0.01061266,-0.00135706,0.0 0240515,0.08213843,-0.16000960,0.02875926,0.00297613,-0.03120709,0.012 34840,0.00010491,-0.00024105,0.00005808,0.00001169,-0.00008732,-0.0003 9476,-0.00000862,0.00014597,-0.00002457,-0.00002678,0.00076597,-0.0007 4670,-0.09553060,0.19755263,0.00176162,0.00022400,-0.00020992,0.001047 76,-0.00077027,0.00104917,-0.00140010,-0.00121052,0.00654835,-0.005081 06,0.00527651,0.00371455,-0.01909702,0.02682511,-0.04082070,-0.0007194 0,0.01532545,0.00079788,-0.00000292,0.00000981,0.00004063,-0.00027636, 0.00028384,-0.00053201,-0.00007975,0.00032842,-0.00025098,0.00002082,- 0.00047811,-0.00191422,0.02127781,-0.04173278,0.03823651,-0.02084148,0 .01204508,-0.01053463,-0.00037710,0.00055915,0.00007823,0.00015741,0.0 0000683,-0.00017468,-0.00033893,-0.00123635,-0.00001257,-0.02584757,-0 .01730916,-0.00371540,-0.16102071,-0.01437766,-0.07715034,0.00050606,0 .00021976,0.00007841,-0.00012181,0.00010236,0.00000079,-0.00003281,0.0 0000463,0.00001517,-0.00029819,-0.00009314,0.00037250,0.00031489,-0.00 023409,0.00009624,0.20741692,0.02294320,-0.00588380,0.01051554,0.00090 072,-0.00117432,0.00042039,0.00007367,-0.00072556,-0.00014193,-0.00213 527,-0.00115545,0.00084885,-0.02267566,-0.00775514,-0.00574708,-0.0160 9609,-0.03608869,-0.00959799,0.00106108,-0.00023021,0.00026922,0.00024 541,0.00000472,-0.00000055,-0.00002447,-0.00001043,-0.00009417,-0.0003 4074,0.00005516,0.00039266,-0.00078003,-0.00059745,0.00004792,0.020338 08,0.05303949,-0.00573894,0.00417182,0.00152633,-0.00006257,-0.0003643 0,-0.00041321,-0.00008737,0.00031101,-0.00006312,0.00102540,0.00095337 ,-0.00051517,0.00491438,0.00111116,0.00656869,-0.07793875,-0.00932230, -0.07811858,0.00023392,-0.00002423,0.00086206,0.00007045,0.00002529,0. 00004697,0.00002948,0.00000632,0.00005583,0.00025349,-0.00003274,-0.00 016076,0.00020814,0.00003629,0.00031208,0.09295477,0.00966142,0.092647 16,-0.00035524,-0.00009669,-0.00023869,0.00029217,-0.00000080,-0.00005 122,-0.00062280,-0.00008730,-0.00035451,0.00066922,0.00077389,0.000522 00,0.00036480,-0.00009596,-0.00051190,-0.00069494,-0.00028390,-0.00025 847,0.00047712,0.00016215,-0.00095619,-0.00020242,0.00007373,0.0000706 2,-0.00005130,0.00000075,-0.00004931,-0.00019557,-0.00027002,0.0000699 3,0.00007337,-0.00009156,-0.00011003,0.00063920,0.00048179,0.00069876, 0.46494111,-0.00049514,-0.00049846,-0.00017845,-0.00008692,0.00040313, -0.00062680,0.00154978,0.00034107,0.00082713,-0.00080717,-0.00105334,- 0.00070438,-0.00006256,0.00036674,0.00020425,0.00009412,-0.00014656,-0 .00012277,0.00055472,0.00031356,0.00133484,0.00006959,0.00008122,-0.00 017384,-0.00037007,-0.00003916,0.00011169,0.00008288,0.00009803,-0.000 09124,-0.00007846,-0.00019627,0.00016388,0.00008919,0.00004423,-0.0015 4655,0.06539074,0.39041414,-0.00049311,-0.00019628,-0.00061329,-0.0005 2045,-0.00044721,-0.00001667,0.00007748,-0.00004452,-0.00017162,0.0000 3426,0.00013039,-0.00014143,-0.00061856,-0.00023334,-0.00001714,-0.000 41381,-0.00034106,-0.00059803,-0.00073113,0.00072416,-0.00207803,-0.00 001142,0.00004452,-0.00004526,-0.00005543,0.00001399,0.00002539,-0.000 02194,-0.00006228,0.00003050,0.00003798,-0.00002887,-0.00005107,0.0003 0822,-0.00103610,-0.00194705,0.01244779,0.00847423,0.41734847,-0.00060 507,-0.00075177,0.00257315,-0.01221917,-0.00241528,-0.02051739,-0.0003 0282,0.01758728,-0.00188266,0.00933138,-0.00959641,-0.00425633,-0.0115 4074,-0.00353938,-0.01577023,-0.00199085,-0.00021900,0.00538865,0.0005 4802,0.00015783,0.00007606,0.00012507,0.00006008,0.00013912,-0.0005579 2,-0.00011387,0.00057954,-0.00022442,-0.00018265,0.00053593,0.00091617 ,0.00069631,0.00358356,-0.00007179,-0.00019115,0.00256732,-0.00621279, -0.05715985,-0.00390010,0.46336593,-0.00029017,-0.00006997,-0.00381733 ,0.02979229,0.01285192,0.04584743,0.00189516,-0.04683739,-0.00070144,- 0.04837038,0.02289887,-0.00720957,0.03082765,0.01745452,0.04798771,0.0 0006364,0.00054430,-0.00517776,-0.00029503,-0.00015984,0.00008799,-0.0 0059748,0.00018423,-0.00175707,-0.00053836,0.00004800,-0.00162205,-0.0 0001139,-0.00038966,-0.00205176,0.00123758,-0.00380446,-0.00576230,-0. 00030652,-0.00024985,0.00090672,-0.04452729,-0.03273377,-0.00959509,-0 .06480369,0.71723779,-0.00055367,0.00134474,-0.00634345,0.01838477,0.0 1687135,0.02860311,0.00021931,-0.04249785,-0.00279725,-0.05448102,0.01 834620,-0.01425430,0.03173996,0.02467779,0.04731311,0.00507408,0.00183 654,-0.01799852,-0.00011940,0.00011635,0.00021972,-0.00053265,0.000268 91,-0.00202776,-0.00041315,0.00003764,-0.00161560,0.00003555,-0.000122 33,-0.00230360,0.00128630,-0.00407018,-0.00438372,0.00105264,-0.000055 42,-0.00086384,-0.00005081,-0.01353433,-0.00177767,0.04927183,-0.08176 973,0.08640176,-0.00017847,-0.00107103,-0.00146237,0.02119435,0.012379 08,0.03407098,-0.00544435,-0.03959340,-0.00743619,-0.02633904,0.016911 80,-0.00225496,0.01757952,0.01275376,0.02863046,-0.00062467,-0.0002866 1,-0.00192290,-0.00047048,-0.00006720,0.00204337,-0.00175447,0.0027594 1,-0.00346002,-0.00040809,0.00007154,-0.00151544,-0.00035674,-0.000643 32,-0.00108412,-0.00004298,-0.00049475,-0.00134916,-0.00004315,0.00004 769,0.00009348,-0.06950988,-0.00846252,-0.01120944,-0.13757589,0.16041 808,-0.02544555,0.59922146,-0.00126265,-0.00101145,0.00684934,-0.02152 256,-0.01680655,-0.03688007,-0.00114233,0.03616935,-0.00144734,0.03141 349,-0.01973153,-0.00048349,-0.01852827,-0.01822092,-0.03850621,-0.000 73454,0.00004777,0.00386908,0.00000495,0.00018268,0.00170939,0.0022125 7,-0.00095081,0.00614047,-0.00010604,-0.00014924,0.00143931,-0.0002191 9,-0.00008442,0.00124840,0.00015694,0.00033903,0.00088062,0.00049381,0 .00042054,0.00002454,-0.02093801,0.03100158,0.00013389,0.15812311,-0.3 1974041,0.04615233,-0.14444270,0.58508870,0.00450690,0.00305663,-0.018 61013,0.03849213,0.01768223,0.05112659,-0.01160979,-0.05974430,-0.0134 5060,-0.03854015,0.02263044,-0.00384087,0.02442989,0.00932140,0.030590 62,0.00097617,-0.00131889,-0.00644193,0.00046558,0.00089460,-0.0008747 3,-0.00308617,0.00328062,-0.00509295,-0.00005382,0.00004481,-0.0024435 7,-0.00015629,-0.00043320,-0.00168448,-0.00001220,-0.00064357,-0.00201 389,0.00002832,-0.00016698,0.00022474,-0.01234755,0.00577344,-0.002377 62,0.02221923,-0.03554842,-0.07251066,-0.03539549,0.06741036,0.0796278 4,0.00010140,0.00000923,0.00017772,-0.00007632,-0.00003130,0.00008525, 0.00011291,-0.00009380,-0.00005384,-0.00013600,0.00001550,-0.00005988, 0.00003945,0.00006881,0.00008554,0.00004852,0.00007207,0.00008416,-0.0 0009934,0.00004669,-0.00010282,0.00001090,0.00002216,-0.00000504,-0.00 003355,0.00000294,0.00000471,0.00000482,-0.00000498,-0.00000584,0.0000 2766,-0.00001704,0.00002692,0.00000651,-0.00010660,-0.00005779,-0.0486 5765,-0.00960195,-0.04434439,-0.00183484,0.00007456,0.00037544,-0.0014 8700,0.00220547,-0.00221174,0.06950583,0.00004203,0.00000534,0.0000014 5,0.00013311,0.00002270,0.00005720,-0.00012373,-0.00009623,-0.00003466 ,0.00004446,0.00015729,-0.00002930,-0.00009304,-0.00009145,0.00005235, 0.00003473,0.00005970,0.00015321,-0.00004557,0.00003863,-0.00001627,-0 .00000815,0.00002581,0.00003140,0.00001613,0.00000578,-0.00001048,-0.0 0001914,-0.00003223,0.00000842,0.00001262,0.00000683,-0.00002140,-0.00 001095,-0.00006871,-0.00008128,-0.00969545,-0.03972049,-0.02864330,0.0 0243486,-0.00286126,-0.00268155,-0.00013413,-0.00312065,0.00170863,0.0 1496652,0.05543849,-0.00002947,-0.00002689,0.00008090,0.00003574,0.000 01619,-0.00003199,0.00007035,0.00001599,0.00005901,0.00004059,0.000047 38,0.00005636,0.00003539,0.00002975,-0.00002914,-0.00003910,-0.0000095 3,0.00007849,0.00001491,0.00001091,-0.00008009,-0.00003127,0.00002897, -0.00001729,-0.00006179,-0.00000258,-0.00001105,-0.00003176,-0.0000509 6,-0.00001070,0.00001034,-0.00004296,-0.00001377,0.00001884,0.00000537 ,-0.00007882,-0.04932052,-0.03154129,-0.18847362,-0.00071545,0.0002706 5,-0.00073193,-0.00012410,-0.00064864,-0.00079940,0.06904306,0.0433502 8,0.22052171,0.00001335,0.00006807,-0.00014540,0.00043304,0.00043756,0 .00071611,-0.00001744,-0.00115163,0.00002166,-0.00150525,0.00046596,-0 .00164309,0.00189712,0.00042291,0.00244619,0.00000213,0.00001199,-0.00 014752,-0.00003589,-0.00003362,0.00001254,0.00001335,-0.00003034,-0.00 005110,0.00005083,0.00002126,-0.00010904,0.00002964,0.00008209,-0.0002 2483,0.00007410,0.00027571,0.00064109,-0.00007621,-0.00005283,0.000026 85,-0.00646737,0.00156123,-0.00032442,-0.03809778,-0.04174006,0.008604 72,0.00501169,0.01370584,-0.00164144,0.00001859,-0.00032569,0.00008969 ,0.05857939,0.00005981,0.00000200,-0.00010344,-0.00038609,-0.00074074, -0.00093135,-0.00076629,0.00047846,-0.00028859,0.00080857,-0.00007900, 0.00011235,-0.00099376,0.00043316,0.00228628,0.00020242,-0.00020616,-0 .00003506,-0.00001739,-0.00003967,0.00011251,0.00005047,-0.00003037,0. 00025088,0.00029679,0.00002860,-0.00001166,-0.00003586,0.00023992,-0.0 0019493,0.00004940,0.00033300,-0.00075224,-0.00007843,0.00007940,0.000 03696,-0.00074486,0.00026734,0.00048477,-0.04210130,-0.20270679,0.0409 9168,0.00055521,-0.03222613,0.00346395,0.00003348,-0.00019954,-0.00017 555,0.05672732,0.24609614,0.00005841,-0.00012541,0.00079544,-0.0041367 4,-0.00252170,-0.00672882,-0.00061580,0.00757711,0.00036410,0.00627109 ,-0.00360005,-0.00362063,-0.00405825,-0.00375867,-0.02304867,-0.000054 37,-0.00002660,0.00118217,0.00003588,0.00004465,-0.00001546,0.00005189 ,0.00003428,0.00040454,0.00009253,-0.00002059,0.00022284,-0.00021530,- 0.00013717,0.00013764,0.00052373,-0.00054771,-0.00118660,0.00011274,0. 00008603,-0.00017773,-0.00209803,0.00093331,0.00152471,0.00765046,0.05 844915,-0.01956926,0.00578361,-0.00594882,0.00494415,0.00015325,-0.000 48573,0.00019980,-0.00758463,-0.04618186,0.03863466,-0.00005831,0.0002 3394,-0.00013751,0.00059975,-0.00010941,0.00364848,0.00010811,-0.00025 154,-0.00066961,-0.00052815,-0.00042965,-0.00023364,-0.00035541,0.0001 1251,-0.00037243,0.00006094,0.00002466,-0.00017582,-0.00001810,-0.0001 1032,0.00005282,0.00042143,-0.00016268,-0.00029104,0.00022035,-0.00014 431,-0.00027479,0.00016735,0.00021799,-0.00006704,-0.00001544,0.000070 79,0.00017813,-0.00006436,-0.00000026,0.00010581,-0.00105994,-0.003791 04,0.00034398,-0.01700036,0.01308295,0.00154453,-0.19928702,0.05046408 ,0.03654674,-0.00026057,0.00018662,-0.00012058,0.00013821,0.00085453,0 .00007591,0.24969937,0.00005007,-0.00014048,-0.00007702,0.00106559,0.0 0178390,0.00037953,-0.00043709,-0.00157592,-0.00156628,-0.00074354,0.0 0082881,0.00013626,0.00080357,0.00008405,0.00090922,0.00004239,-0.0000 4313,-0.00005014,-0.00008310,0.00001842,-0.00000587,0.00006341,0.00004 100,0.00090809,-0.00002434,0.00005619,-0.00009754,-0.00004405,-0.00008 850,-0.00008263,-0.00001291,-0.00000821,-0.00015537,-0.00001702,-0.000 01578,-0.00004768,-0.00152845,-0.00522961,-0.00036010,0.02626065,-0.01 018301,-0.00240179,0.05107434,-0.04323114,-0.01164883,-0.00016920,0.00 010429,0.00016529,0.00034240,-0.00055028,-0.00019381,-0.05304959,0.056 59009,-0.00007462,0.00000465,0.00118584,-0.00492768,-0.00239550,-0.023 54281,0.00014802,0.00726794,-0.00376043,0.00629219,-0.00436113,0.00053 725,-0.00416825,-0.00250284,-0.00668512,-0.00009339,0.00013466,0.00078 517,0.00013369,0.00004666,-0.00017236,-0.00017964,0.00069381,-0.001231 67,-0.00022579,-0.00012142,0.00014218,0.00002767,0.00010044,0.00022454 ,0.00004978,0.00003494,0.00039883,0.00005410,0.00000860,-0.00000870,-0 .00023500,-0.00218881,0.00158064,-0.00356265,0.00878909,0.00464469,0.0 5148272,-0.02136337,-0.01732446,-0.00035099,0.00038218,0.00017769,-0.0 0015181,0.00021755,0.00067801,-0.04017289,0.01520309,0.03716520,-0.000 19833,-0.00014857,-0.00017774,0.00008286,0.00007715,0.00003241,0.00008 674,0.00001106,0.00008856,-0.00000069,0.00001979,0.00003433,0.00001128 ,0.00004282,-0.00002973,-0.00013923,-0.00008194,0.00001576,-0.00006002 ,0.00026566,-0.00041536,-0.00001118,0.00003033,0.00000939,-0.00003781, 0.00000348,-0.00000356,-0.00001351,-0.00002557,-0.00000821,0.00002172, -0.00002947,-0.00000663,0.00018567,-0.00022502,-0.00031534,-0.08671027 ,-0.03079144,0.07253892,-0.00093360,0.00018298,-0.00111808,-0.00232898 ,0.00225192,0.00234170,0.00636720,-0.00037059,-0.00134483,0.00012027,- 0.00011540,0.00000514,-0.00046843,-0.00054391,0.00012508,0.12168518,-0 .00005098,-0.00000703,0.00011172,-0.00000509,-0.00005872,-0.00005266,- 0.00002634,-0.00001322,-0.00001211,0.00005910,0.00006682,0.00007483,0. 00011014,0.00001536,0.00005559,-0.00016994,-0.00006775,-0.00021217,-0. 00008000,0.00015662,-0.00013963,-0.00000952,0.00002033,-0.00001476,-0. 00001161,-0.00000086,-0.00000718,-0.00000951,-0.00002392,0.00000167,0. 00001157,-0.00001069,0.00001740,0.00012847,-0.00011283,-0.00029245,-0. 03070077,-0.04833926,0.04005569,0.00143454,-0.00366655,0.00344906,0.00 100471,-0.00234020,-0.00260444,-0.00015674,0.00685097,-0.00130914,-0.0 0088426,-0.00008352,0.00013173,0.00022115,0.00049409,-0.00007167,0.042 31286,0.06927094,0.00001029,0.00000718,-0.00027643,-0.00017871,-0.0000 8634,0.00007542,0.00003199,0.00010942,-0.00014964,0.00011549,-0.000028 67,-0.00014556,-0.00016681,-0.00011332,0.00006947,0.00002879,0.0000016 6,-0.00026187,-0.00003161,0.00020808,0.00013680,0.00003434,-0.00000364 ,0.00003923,0.00002025,0.00001202,0.00002658,0.00001943,0.00001160,0.0 0002664,0.00001290,0.00003322,0.00003601,0.00014834,-0.00014704,0.0001 2801,0.07710283,0.04272152,-0.13865755,0.00085761,-0.00054817,0.000150 45,-0.00012273,0.00111726,0.00023580,0.00999729,0.00527416,-0.02105767 ,-0.00017513,0.00012684,-0.00009930,0.00001150,-0.00024129,-0.00008934 ,-0.09411797,-0.05256265,0.15371799,0.00090008,0.00063809,-0.00045504, 0.00010247,-0.00149257,0.00017565,-0.00335550,0.00039829,-0.00164410,0 .00408512,0.00028952,-0.00016129,-0.00368556,-0.00489166,-0.00577562,0 .00167616,-0.00024687,0.00047334,-0.00052364,-0.00019521,-0.00008269,0 .00006295,-0.00005429,0.00078574,0.00097271,0.00011412,0.00007222,-0.0 0006695,0.00004660,0.00029411,-0.00071483,0.00080021,-0.00101996,-0.00 113374,0.00006932,-0.00133010,-0.07172592,-0.00100518,-0.00630939,-0.2 3586484,-0.01167130,-0.02966071,-0.08651717,0.03038415,-0.01639399,0.0 0327647,-0.01639453,-0.00336130,-0.01974033,-0.01671598,-0.00298163,0. 00266122,0.00231825,0.00096544,-0.00078156,-0.02232216,0.00087478,0.40 627028,0.00064289,0.00051131,0.00032464,-0.00093623,-0.00114085,-0.000 71008,-0.00145842,0.00146267,-0.00115133,0.00246557,-0.00014721,-0.000 34611,-0.00304181,-0.00179994,-0.00417200,0.00023663,0.00052721,0.0004 1432,-0.00033140,-0.00022177,-0.00048092,0.00002360,-0.00020583,0.0002 5202,0.00041591,0.00003439,0.00013652,-0.00001612,-0.00001618,0.000343 97,0.00002749,0.00031554,0.00012971,-0.00023858,-0.00040488,0.00006456 ,-0.01551976,-0.19945950,-0.01192461,-0.01093186,-0.05923330,0.0034873 8,0.01825438,-0.01118236,0.00064631,-0.00778055,-0.02381402,-0.0136686 8,-0.03399989,-0.01114477,-0.00403795,0.00059765,-0.00311002,0.0010079 6,-0.01151560,-0.02892728,0.00700570,0.00700873,0.38437962,-0.00000830 ,0.00029637,-0.00015746,-0.00170871,-0.00089941,-0.00202275,-0.0010081 8,0.00262376,-0.00095605,0.00204479,-0.00124663,0.00009836,-0.00466820 ,-0.00305875,-0.00714287,-0.00189356,-0.00036381,-0.00380192,-0.000032 38,-0.00026179,-0.00006044,0.00004615,-0.00015944,0.00019380,0.0002506 8,-0.00000083,0.00009365,-0.00000024,0.00015660,0.00017154,0.00007745, 0.00026139,0.00016154,0.00092914,-0.00004020,-0.00013117,-0.00875807,- 0.00844365,-0.04152907,-0.03810604,0.00110988,-0.02678464,-0.01192516, -0.00127276,0.00728494,-0.00755147,-0.02432170,-0.00445009,-0.00068364 ,-0.00022971,0.00189712,0.00080336,0.00014868,0.00345241,0.00692118,0. 01455024,0.00285944,0.06133076,0.01811149,0.06514671,0.00080458,0.0007 5889,0.00066027,-0.00559062,-0.00216014,-0.00670963,0.00207833,0.00370 072,-0.00046686,-0.00000512,-0.00329518,-0.00167885,-0.00188340,0.0001 2923,-0.00069457,0.00112800,0.00048489,0.00005797,-0.00065113,-0.00053 658,-0.00057612,0.00040842,-0.00061444,-0.00033710,-0.00003266,-0.0000 3357,0.00045829,0.00047432,0.00066328,0.00015969,-0.00015452,0.0001603 5,0.00059763,-0.00051017,-0.00034267,-0.00043765,-0.17509396,0.0432724 0,-0.01687377,-0.00879523,-0.02589972,-0.00681508,-0.11142109,-0.08117 951,-0.01065642,-0.02694563,0.00934484,-0.01419063,-0.00044982,0.00239 709,0.00119947,-0.03495136,-0.02535814,-0.00487349,-0.03693797,0.00912 204,0.00562569,0.00437029,0.05616787,0.00415999,0.39426488,0.00019895, 0.00133632,0.00004040,-0.00389949,-0.00003466,-0.00342804,0.00140003,0 .00202400,-0.00001010,-0.00119814,-0.00179927,-0.00082944,-0.00045660, 0.00076002,0.00027225,0.00048597,0.00022318,-0.00055547,-0.00016571,-0 .00088010,-0.00114116,0.00016327,-0.00083726,-0.00089792,0.00001891,-0 .00006870,0.00010032,0.00037877,0.00050005,0.00000345,0.00005777,0.000 02904,0.00055946,-0.00020476,-0.00021164,0.00018259,0.05765521,-0.0959 6782,0.00283003,-0.01409147,-0.08934106,-0.01182695,-0.08175987,-0.183 98093,-0.02452266,0.00044006,0.00728449,0.00352956,0.00411123,0.000015 17,0.00047704,-0.00795653,0.00412582,-0.00072442,-0.00137423,0.0067456 8,-0.00283790,0.03285176,-0.04636258,0.00322712,0.01337036,0.39665689, -0.00115010,-0.00159334,-0.00373699,-0.00502775,-0.00286670,-0.0073967 4,-0.00005209,0.00249290,0.00001410,0.00186292,-0.00223573,-0.00085445 ,-0.00162729,-0.00111348,-0.00205614,0.00025606,-0.00015599,-0.0001230 0,0.00041302,0.00082035,-0.00012448,0.00027248,-0.00004363,0.00019795, 0.00012849,-0.00007456,0.00018789,0.00012022,0.00021629,0.00009823,-0. 00011998,0.00012352,0.00018037,-0.00024335,0.00009826,-0.00007852,-0.0 1549008,-0.00134172,-0.04195079,-0.00699870,-0.00727058,0.00761874,-0. 01700718,-0.03092707,-0.02555366,-0.02526672,0.00532060,-0.00534378,0. 00032026,0.00077198,0.00345508,-0.00084071,-0.00089880,0.00183550,0.01 545780,-0.00114811,0.00333179,0.00403757,0.00447418,0.00536745,0.05123 331,0.03544049,0.06462368,-0.03261119,0.00322483,-0.01119117,-0.009835 24,-0.00902167,0.02644706,-0.00132174,0.00178805,0.00064722,0.00129520 ,-0.00066696,0.00055233,-0.00152305,0.00013334,-0.00064963,-0.00206630 ,0.01231992,-0.01152519,0.00046825,-0.00023091,-0.01337831,-0.00059683 ,0.00013811,0.00034864,0.00005948,-0.00003045,-0.00101378,-0.00001404, 0.00002416,0.00003954,0.00008822,0.00011971,-0.00018882,-0.00054210,0. 00083159,-0.00013325,0.00004358,0.00001862,0.00000466,-0.00033702,0.00 095224,0.00080257,0.00038789,-0.00101550,0.00165425,-0.00000390,-0.000 00469,-0.00000054,0.00001322,-0.00002024,-0.00016708,0.00001801,-0.000 01495,-0.00019102,0.00001906,0.00001202,-0.00005379,-0.00008992,-0.000 02644,-0.00004515,-0.00000475,0.00004954,-0.00022366,0.04608218,0.0041 0260,-0.04891223,0.05079087,-0.00592452,0.00137728,0.00851256,-0.00002 789,-0.00015489,0.00000445,-0.00018717,0.00015108,-0.00021771,0.001059 49,-0.00107897,-0.00020648,0.01169391,-0.02054820,0.02281908,-0.003018 80,0.00392671,-0.01261454,0.00021356,0.00022360,-0.00009457,-0.0000643 4,0.00002492,-0.00009003,-0.00000717,-0.00001293,0.00006419,-0.0000958 4,-0.00008223,0.00045979,0.00103568,-0.00142582,0.00009573,0.00003590, 0.00004256,0.00003716,0.00008297,0.00005393,0.00003284,0.00022097,0.00 018150,0.00001058,0.00001937,0.00001098,0.00001319,-0.00001609,-0.0000 2342,0.00001300,-0.00007066,0.00003452,-0.00001132,0.00002296,0.000026 81,-0.00002101,-0.00008555,-0.00004937,-0.00003858,-0.00013542,-0.0001 8846,-0.00007276,-0.00924396,0.06654187,-0.01423131,0.05385002,-0.1901 5218,0.01768810,0.00828287,-0.02143581,-0.00033392,-0.00112867,-0.0002 3519,-0.00057722,0.00028910,-0.00021318,0.00041974,-0.00008715,0.00018 085,-0.00559151,0.01097200,-0.00485488,-0.00658703,-0.00163624,-0.0195 7689,0.00044275,-0.00030322,-0.00012910,0.00010543,-0.00008460,0.00041 036,0.00002674,0.00005583,0.00002863,-0.00007312,0.00002502,0.00004821 ,-0.00016666,0.00018563,-0.00007024,-0.00006880,0.00002479,-0.00003351 ,0.00004277,-0.00037848,-0.00027195,-0.00008108,0.00028199,-0.00071586 ,-0.00001050,-0.00001031,-0.00002282,0.00000436,0.00004501,0.00001940, 0.00000399,-0.00000496,-0.00001609,-0.00002686,0.00000705,-0.00004855, 0.00010388,0.00001408,0.00011103,0.00009635,0.00002298,0.00019524,0.00 852715,-0.06999046,0.23560382,-0.00600563,0.01425358,0.01366659,-0.000 67524,0.00056077,-0.00053843,0.00006408,0.00053982,0.00007777,0.000346 55,-0.00097251,0.00034986,-0.00860000,-0.00676743,0.02101706,-0.043272 36,0.01110762,0.04111915,-0.00039580,0.00094809,-0.00001193,-0.0000362 0,-0.00001853,0.00030642,-0.00000707,-0.00000973,0.00007473,-0.0000018 3,-0.00004458,-0.00059419,0.00017052,-0.00023452,0.00010066,0.00209457 ,-0.00402158,-0.01708098,0.00006535,0.00002848,0.00003604,-0.00012054, 0.00053621,0.00080977,0.00040337,-0.00033202,0.00045640,0.00001360,0.0 0000925,0.00001179,-0.00000469,-0.00006107,-0.00010358,-0.00002904,0.0 0000649,-0.00007341,0.00004091,0.00000990,-0.00004414,-0.00018272,-0.0 0004408,-0.00017812,-0.00010546,-0.00007574,-0.00005764,0.00047108,0.0 0038992,0.00028661,0.05576687,0.01492718,-0.01777632,-0.02075950,-0.00 033597,-0.00194795,-0.00041601,0.00003158,0.00138094,0.00054757,0.0008 0271,-0.00178486,0.00060178,-0.01011260,0.00013021,0.01801995,0.010177 43,-0.04171710,-0.03841050,0.00074366,-0.00156246,-0.00011002,0.000196 00,0.00002430,-0.00038925,0.00002052,-0.00002134,0.00000335,0.00001586 ,0.00007369,-0.00083040,-0.00031185,-0.00052212,0.00035041,-0.00091650 ,0.00246741,-0.00587687,0.00000615,0.00001582,-0.00001618,-0.00074128, 0.00070353,0.00134762,0.00050630,-0.00065310,0.00070668,-0.00001521,-0 .00000702,-0.00000776,0.00000063,0.00005607,-0.00016053,0.00000891,0.0 0001527,-0.00015053,0.00000037,0.00000391,-0.00003794,0.00015708,-0.00 001414,-0.00014835,-0.00001642,-0.00003004,-0.00001707,0.00066357,-0.0 0011850,-0.00043191,-0.01580860,0.06128368,0.00633784,-0.00971308,-0.0 0369608,0.00012542,0.00047152,0.00018151,-0.00003543,-0.00067345,-0.00 021077,-0.00115333,0.00029819,-0.00026752,0.01649868,0.01054881,-0.021 44228,0.04228508,-0.04255467,-0.18665227,0.00005091,-0.00018381,-0.000 06162,-0.00002103,-0.00007538,0.00006433,0.00006035,-0.00000364,0.0000 3119,-0.00002537,0.00014090,0.00041672,-0.00002759,0.00054035,-0.00014 677,-0.00425125,-0.00551210,-0.01974503,-0.00001028,-0.00007414,-0.000 03050,0.00022979,-0.00024235,-0.00071716,-0.00030813,0.00022782,-0.000 29887,-0.00001319,-0.00000421,-0.00002254,-0.00000191,0.00000318,-0.00 001211,0.00003995,-0.00001804,0.00002356,-0.00000579,-0.00002809,-0.00 004728,0.00005874,0.00007836,0.00019507,0.00005838,0.00008456,0.000109 14,-0.00026163,0.00050429,0.00117853,-0.05963023,0.04618534,0.23115106 ||0.00002760,0.00005026,0.00002942,-0.00591183,0.00337543,-0.01914092, 0.00000459,0.00002042,0.00000678,0.00001543,-0.00000516,0.00000421,0.0 0027616,-0.00723498,-0.01853687,0.00007687,0.00000065,0.00001841,-0.00 003287,-0.00002580,0.00001353,0.00000398,0.00000078,0.00000732,0.00000 077,-0.00000296,-0.00000233,-0.00000246,0.00000232,-0.00000180,0.00000 274,0.00000217,0.00000545,-0.00005675,-0.00000247,0.00000011,-0.000010 22,-0.00002229,-0.00001673,-0.00027765,0.00721246,0.01851940,0.0059127 3,-0.00335769,0.01913088,0.00000659,0.00000563,-0.00000412,-0.00000493 ,0.00000317,-0.00000576,-0.00000374,-0.00000863,-0.00000414,0.00000519 ,0.00000926,-0.00000017,-0.00000334,-0.00000290,0.00003116,-0.00000171 ,-0.00000235,-0.00002233,-0.00001068,-0.00001996,-0.00001576,-0.000016 46,0.00000264,-0.00001576|||@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 17:59:56 2017.