Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11024. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.17757 0.8567 0. C -1.95214 0.54566 0.88873 C -4.56131 0.25418 0.33696 C -4.36925 -0.9191 -0.67389 C -1.92042 -0.92074 0.37832 H -4.66267 -0.07066 1.37946 H -5.40966 0.90947 0.11142 H -4.93786 -0.80061 -1.60656 H -4.58401 -1.92081 -0.28366 H -1.99836 0.80671 1.94289 H -1.75621 -1.83747 0.89898 C -2.9064 -0.57561 -0.79618 C -2.04472 0.46913 -1.88696 C -3.1197 1.53445 -1.42044 O -0.5539 1.02307 -1.10398 O -2.32583 3.02213 -0.24071 C 0.32606 2.61482 -0.02362 H -2.70772 -1.45591 -1.37107 H -3.36692 1.78077 0.50511 H -4.07807 1.62908 -1.88677 H -2.03992 0.21627 -2.92664 H 0.93315 3.27491 -0.60725 H 0.66446 2.36036 0.95905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5454 estimate D2E/DX2 ! ! R2 R(1,3) 1.5464 estimate D2E/DX2 ! ! R3 R(1,14) 1.5749 estimate D2E/DX2 ! ! R4 R(1,19) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.553 estimate D2E/DX2 ! ! R6 R(2,10) 1.087 estimate D2E/DX2 ! ! R7 R(3,4) 1.5605 estimate D2E/DX2 ! ! R8 R(3,6) 1.0966 estimate D2E/DX2 ! ! R9 R(3,7) 1.0954 estimate D2E/DX2 ! ! R10 R(4,8) 1.0987 estimate D2E/DX2 ! ! R11 R(4,9) 1.0963 estimate D2E/DX2 ! ! R12 R(4,12) 1.5076 estimate D2E/DX2 ! ! R13 R(5,11) 1.067 estimate D2E/DX2 ! ! R14 R(5,12) 1.5719 estimate D2E/DX2 ! ! R15 R(12,13) 1.7389 estimate D2E/DX2 ! ! R16 R(12,18) 1.07 estimate D2E/DX2 ! ! R17 R(13,14) 1.5837 estimate D2E/DX2 ! ! R18 R(13,15) 1.7727 estimate D2E/DX2 ! ! R19 R(13,21) 1.07 estimate D2E/DX2 ! ! R20 R(14,16) 2.058 estimate D2E/DX2 ! ! R21 R(14,20) 1.07 estimate D2E/DX2 ! ! R22 R(15,17) 2.1155 estimate D2E/DX2 ! ! R23 R(16,17) 2.6918 estimate D2E/DX2 ! ! R24 R(17,22) 1.07 estimate D2E/DX2 ! ! R25 R(17,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.386 estimate D2E/DX2 ! ! A2 A(2,1,14) 125.1801 estimate D2E/DX2 ! ! A3 A(2,1,19) 92.4453 estimate D2E/DX2 ! ! A4 A(3,1,14) 113.3961 estimate D2E/DX2 ! ! A5 A(3,1,19) 94.317 estimate D2E/DX2 ! ! A6 A(14,1,19) 93.4753 estimate D2E/DX2 ! ! A7 A(1,2,5) 90.9875 estimate D2E/DX2 ! ! A8 A(1,2,10) 118.4024 estimate D2E/DX2 ! ! A9 A(5,2,10) 123.1176 estimate D2E/DX2 ! ! A10 A(1,3,4) 92.3878 estimate D2E/DX2 ! ! A11 A(1,3,6) 113.908 estimate D2E/DX2 ! ! A12 A(1,3,7) 114.522 estimate D2E/DX2 ! ! A13 A(4,3,6) 113.8567 estimate D2E/DX2 ! ! A14 A(4,3,7) 114.3116 estimate D2E/DX2 ! ! A15 A(6,3,7) 107.5386 estimate D2E/DX2 ! ! A16 A(3,4,8) 113.8959 estimate D2E/DX2 ! ! A17 A(3,4,9) 115.6136 estimate D2E/DX2 ! ! A18 A(3,4,12) 90.0381 estimate D2E/DX2 ! ! A19 A(8,4,9) 107.417 estimate D2E/DX2 ! ! A20 A(8,4,12) 114.1247 estimate D2E/DX2 ! ! A21 A(9,4,12) 115.286 estimate D2E/DX2 ! ! A22 A(2,5,11) 130.8467 estimate D2E/DX2 ! ! A23 A(2,5,12) 91.4576 estimate D2E/DX2 ! ! A24 A(11,5,12) 130.5266 estimate D2E/DX2 ! ! A25 A(4,12,5) 119.8689 estimate D2E/DX2 ! ! A26 A(4,12,13) 131.958 estimate D2E/DX2 ! ! A27 A(4,12,18) 92.0807 estimate D2E/DX2 ! ! A28 A(5,12,13) 106.8459 estimate D2E/DX2 ! ! A29 A(5,12,18) 95.9896 estimate D2E/DX2 ! ! A30 A(13,12,18) 93.7411 estimate D2E/DX2 ! ! A31 A(12,13,14) 83.2818 estimate D2E/DX2 ! ! A32 A(12,13,15) 109.1117 estimate D2E/DX2 ! ! A33 A(12,13,21) 118.0183 estimate D2E/DX2 ! ! A34 A(14,13,15) 103.3283 estimate D2E/DX2 ! ! A35 A(14,13,21) 116.6311 estimate D2E/DX2 ! ! A36 A(15,13,21) 119.9499 estimate D2E/DX2 ! ! A37 A(1,14,13) 90.0657 estimate D2E/DX2 ! ! A38 A(1,14,16) 78.9443 estimate D2E/DX2 ! ! A39 A(1,14,20) 113.467 estimate D2E/DX2 ! ! A40 A(13,14,16) 113.1601 estimate D2E/DX2 ! ! A41 A(13,14,20) 122.6204 estimate D2E/DX2 ! ! A42 A(16,14,20) 122.1011 estimate D2E/DX2 ! ! A43 A(13,15,17) 144.1466 estimate D2E/DX2 ! ! A44 A(14,16,17) 108.4745 estimate D2E/DX2 ! ! A45 A(15,17,16) 70.2975 estimate D2E/DX2 ! ! A46 A(15,17,22) 114.9375 estimate D2E/DX2 ! ! A47 A(15,17,23) 114.9375 estimate D2E/DX2 ! ! A48 A(16,17,22) 114.9375 estimate D2E/DX2 ! ! A49 A(16,17,23) 114.9375 estimate D2E/DX2 ! ! A50 A(22,17,23) 117.9177 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 70.5835 estimate D2E/DX2 ! ! D2 D(3,1,2,10) -58.5063 estimate D2E/DX2 ! ! D3 D(14,1,2,5) -96.975 estimate D2E/DX2 ! ! D4 D(14,1,2,10) 133.9352 estimate D2E/DX2 ! ! D5 D(19,1,2,5) 167.0361 estimate D2E/DX2 ! ! D6 D(19,1,2,10) 37.9463 estimate D2E/DX2 ! ! D7 D(2,1,3,4) -96.8319 estimate D2E/DX2 ! ! D8 D(2,1,3,6) 20.6379 estimate D2E/DX2 ! ! D9 D(2,1,3,7) 145.0084 estimate D2E/DX2 ! ! D10 D(14,1,3,4) 72.1064 estimate D2E/DX2 ! ! D11 D(14,1,3,6) -170.4238 estimate D2E/DX2 ! ! D12 D(14,1,3,7) -46.0532 estimate D2E/DX2 ! ! D13 D(19,1,3,4) 167.7821 estimate D2E/DX2 ! ! D14 D(19,1,3,6) -74.7481 estimate D2E/DX2 ! ! D15 D(19,1,3,7) 49.6225 estimate D2E/DX2 ! ! D16 D(2,1,14,13) 51.8513 estimate D2E/DX2 ! ! D17 D(2,1,14,16) -61.7591 estimate D2E/DX2 ! ! D18 D(2,1,14,20) 177.8789 estimate D2E/DX2 ! ! D19 D(3,1,14,13) -116.4657 estimate D2E/DX2 ! ! D20 D(3,1,14,16) 129.9239 estimate D2E/DX2 ! ! D21 D(3,1,14,20) 9.5619 estimate D2E/DX2 ! ! D22 D(19,1,14,13) 147.3087 estimate D2E/DX2 ! ! D23 D(19,1,14,16) 33.6983 estimate D2E/DX2 ! ! D24 D(19,1,14,20) -86.6637 estimate D2E/DX2 ! ! D25 D(1,2,5,11) -138.253 estimate D2E/DX2 ! ! D26 D(1,2,5,12) 13.544 estimate D2E/DX2 ! ! D27 D(10,2,5,11) -12.8555 estimate D2E/DX2 ! ! D28 D(10,2,5,12) 138.9416 estimate D2E/DX2 ! ! D29 D(1,3,4,8) -103.8853 estimate D2E/DX2 ! ! D30 D(1,3,4,9) 130.9823 estimate D2E/DX2 ! ! D31 D(1,3,4,12) 12.6878 estimate D2E/DX2 ! ! D32 D(6,3,4,8) 138.6014 estimate D2E/DX2 ! ! D33 D(6,3,4,9) 13.4689 estimate D2E/DX2 ! ! D34 D(6,3,4,12) -104.8256 estimate D2E/DX2 ! ! D35 D(7,3,4,8) 14.4522 estimate D2E/DX2 ! ! D36 D(7,3,4,9) -110.6803 estimate D2E/DX2 ! ! D37 D(7,3,4,12) 131.0252 estimate D2E/DX2 ! ! D38 D(3,4,12,5) 73.7912 estimate D2E/DX2 ! ! D39 D(3,4,12,13) -91.1682 estimate D2E/DX2 ! ! D40 D(3,4,12,18) 171.9129 estimate D2E/DX2 ! ! D41 D(8,4,12,5) -169.8405 estimate D2E/DX2 ! ! D42 D(8,4,12,13) 25.2001 estimate D2E/DX2 ! ! D43 D(8,4,12,18) -71.7188 estimate D2E/DX2 ! ! D44 D(9,4,12,5) -44.7912 estimate D2E/DX2 ! ! D45 D(9,4,12,13) 150.2494 estimate D2E/DX2 ! ! D46 D(9,4,12,18) 53.3305 estimate D2E/DX2 ! ! D47 D(2,5,12,4) -100.3661 estimate D2E/DX2 ! ! D48 D(2,5,12,13) 68.0017 estimate D2E/DX2 ! ! D49 D(2,5,12,18) 163.7591 estimate D2E/DX2 ! ! D50 D(11,5,12,4) 51.578 estimate D2E/DX2 ! ! D51 D(11,5,12,13) -140.0541 estimate D2E/DX2 ! ! D52 D(11,5,12,18) -44.2968 estimate D2E/DX2 ! ! D53 D(4,12,13,14) 52.3578 estimate D2E/DX2 ! ! D54 D(4,12,13,15) 154.1783 estimate D2E/DX2 ! ! D55 D(4,12,13,21) -64.2951 estimate D2E/DX2 ! ! D56 D(5,12,13,14) -114.0434 estimate D2E/DX2 ! ! D57 D(5,12,13,15) -12.2228 estimate D2E/DX2 ! ! D58 D(5,12,13,21) 129.3037 estimate D2E/DX2 ! ! D59 D(18,12,13,14) 148.5415 estimate D2E/DX2 ! ! D60 D(18,12,13,15) -109.638 estimate D2E/DX2 ! ! D61 D(18,12,13,21) 31.8886 estimate D2E/DX2 ! ! D62 D(12,13,14,1) 31.9825 estimate D2E/DX2 ! ! D63 D(12,13,14,16) 109.9725 estimate D2E/DX2 ! ! D64 D(12,13,14,20) -86.2814 estimate D2E/DX2 ! ! D65 D(15,13,14,1) -76.1305 estimate D2E/DX2 ! ! D66 D(15,13,14,16) 1.8594 estimate D2E/DX2 ! ! D67 D(15,13,14,20) 165.6055 estimate D2E/DX2 ! ! D68 D(21,13,14,1) 150.0214 estimate D2E/DX2 ! ! D69 D(21,13,14,16) -131.9887 estimate D2E/DX2 ! ! D70 D(21,13,14,20) 31.7574 estimate D2E/DX2 ! ! D71 D(12,13,15,17) -97.5241 estimate D2E/DX2 ! ! D72 D(14,13,15,17) -10.1116 estimate D2E/DX2 ! ! D73 D(21,13,15,17) 121.813 estimate D2E/DX2 ! ! D74 D(1,14,16,17) 87.4826 estimate D2E/DX2 ! ! D75 D(13,14,16,17) 2.2041 estimate D2E/DX2 ! ! D76 D(20,14,16,17) -161.6376 estimate D2E/DX2 ! ! D77 D(13,15,17,16) 9.6529 estimate D2E/DX2 ! ! D78 D(13,15,17,22) -99.4572 estimate D2E/DX2 ! ! D79 D(13,15,17,23) 118.763 estimate D2E/DX2 ! ! D80 D(14,16,17,15) -4.3903 estimate D2E/DX2 ! ! D81 D(14,16,17,22) 104.7199 estimate D2E/DX2 ! ! D82 D(14,16,17,23) -113.5004 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 -3.177570 0.856698 0.000000 2 6 0 -1.952139 0.545664 0.888728 3 6 0 -4.561313 0.254178 0.336961 4 6 0 -4.369250 -0.919100 -0.673893 5 6 0 -1.920417 -0.920738 0.378323 6 1 0 -4.662674 -0.070661 1.379455 7 1 0 -5.409661 0.909473 0.111417 8 1 0 -4.937860 -0.800605 -1.606561 9 1 0 -4.584005 -1.920812 -0.283662 10 1 0 -1.998361 0.806708 1.942891 11 1 0 -1.756212 -1.837474 0.898980 12 6 0 -2.906397 -0.575609 -0.796179 13 6 0 -2.044723 0.469132 -1.886963 14 6 0 -3.119696 1.534448 -1.420444 15 8 0 -0.553899 1.023074 -1.103977 16 8 0 -2.325834 3.022135 -0.240705 17 6 0 0.326064 2.614822 -0.023618 18 1 0 -2.707716 -1.455907 -1.371072 19 1 0 -3.366924 1.780769 0.505112 20 1 0 -4.078070 1.629077 -1.886774 21 1 0 -2.039915 0.216270 -2.926644 22 1 0 0.933151 3.274910 -0.607251 23 1 0 0.664464 2.360361 0.959049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545400 0.000000 3 C 1.546389 2.682760 0.000000 4 C 2.242251 3.229511 1.560543 0.000000 5 C 2.209715 1.553015 2.890756 2.665323 0.000000 6 H 2.228996 2.822706 1.096626 2.241023 3.040538 7 H 2.235493 3.562447 1.095434 2.245628 3.949144 8 H 2.902811 4.117455 2.243130 1.098739 3.613746 9 H 3.126193 3.792719 2.261917 1.096279 2.921142 10 H 2.273292 1.086987 3.074577 3.930278 2.331956 11 H 3.176002 2.391200 3.543934 3.185170 1.066983 12 C 1.661005 2.237582 2.170553 1.507607 1.571854 13 C 2.234766 2.778289 3.365304 2.966843 2.660585 14 C 1.574915 2.770047 2.608798 2.852827 3.271356 15 O 2.851332 2.480699 4.327455 4.302779 2.800533 16 O 2.339340 2.747394 3.604532 4.460553 4.011709 17 C 3.920078 3.209984 5.439587 5.912481 4.208137 18 H 2.729238 3.111893 3.045913 1.880137 1.991639 19 H 1.070000 1.916837 1.945590 3.111913 3.067018 20 H 2.228764 3.660161 2.658735 2.837089 4.035801 21 H 3.204630 3.830570 4.124318 3.433621 3.497124 22 H 4.807758 4.244012 6.340781 6.760889 5.168914 23 H 4.235800 3.185072 5.668487 6.225724 4.217163 6 7 8 9 10 6 H 0.000000 7 H 1.768212 0.000000 8 H 3.086233 2.469496 0.000000 9 H 2.489017 2.974611 1.769220 0.000000 10 H 2.861084 3.873219 4.880852 4.368347 0.000000 11 H 3.435114 4.638282 4.180397 3.066268 2.853083 12 C 2.841279 3.048857 2.198678 2.210569 3.199662 13 C 4.220726 3.938303 3.171924 3.838015 3.844982 14 C 3.577233 2.825090 2.965271 3.921135 3.619257 15 O 4.923994 5.006846 4.774673 5.057779 3.378859 16 O 4.201325 3.754640 4.827171 5.434511 3.127850 17 C 5.836775 5.985398 6.471456 6.689423 3.541099 18 H 3.647762 3.885010 2.336326 2.217895 4.074918 19 H 2.423064 2.255422 3.686529 3.975569 2.211101 20 H 3.728153 2.506738 2.592511 3.927805 4.434841 21 H 5.050117 4.589720 3.342864 4.245571 4.905376 22 H 6.815652 6.807573 7.216455 7.585463 4.603153 23 H 5.870691 6.302266 6.925323 6.886160 3.236112 11 12 13 14 15 11 H 0.000000 12 C 2.405991 0.000000 13 C 3.628381 1.738901 0.000000 14 C 4.313777 2.210779 1.583699 0.000000 15 O 3.693254 2.860904 1.772702 2.635330 0.000000 16 O 5.023858 3.686376 3.050739 2.057963 2.807354 17 C 5.001000 4.607006 3.700901 3.871897 2.115460 18 H 2.490801 1.070000 2.100352 3.019004 3.294785 19 H 3.980102 2.730927 3.031604 1.956927 3.328119 20 H 5.016815 2.724492 2.340934 1.070000 3.660573 21 H 4.351293 2.432436 1.070000 2.274237 2.486220 22 H 5.969747 5.440986 4.286932 4.485093 2.743870 23 H 4.846143 4.944876 4.360760 4.545766 2.743870 16 17 18 19 20 16 O 0.000000 17 C 2.691764 0.000000 18 H 4.634266 5.252645 0.000000 19 H 1.783564 3.822742 3.798775 0.000000 20 H 2.778576 4.882565 3.414813 2.499971 0.000000 21 H 3.894726 4.447299 2.379483 3.998194 2.689132 22 H 3.289261 1.070000 6.018302 4.686199 5.427549 23 H 3.289261 1.070000 5.600443 4.098057 5.578989 21 22 23 21 H 0.000000 22 H 4.855305 0.000000 23 H 5.197057 1.833546 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 0.518244 0.554485 -0.395117 2 6 0 -0.255367 -0.437756 -1.292471 3 6 0 1.982410 0.928213 -0.723541 4 6 0 2.545192 -0.121773 0.284478 5 6 0 0.616028 -1.618509 -0.784191 6 1 0 2.266310 0.739028 -1.765749 7 1 0 2.250071 1.964777 -0.491446 8 1 0 2.917630 0.315549 1.221103 9 1 0 3.330599 -0.779651 -0.105597 10 1 0 -0.374074 -0.197737 -2.345961 11 1 0 1.050511 -2.440831 -1.307128 12 6 0 1.178249 -0.747555 0.397364 13 6 0 -0.147859 -0.455770 1.483678 14 6 0 0.050693 1.047230 1.025782 15 8 0 -1.661795 -0.927748 0.691398 16 8 0 -1.483049 1.742257 -0.157343 17 6 0 -3.327799 -0.203779 -0.392794 18 1 0 1.558203 -1.567854 0.969767 19 1 0 0.103775 1.403295 -0.897746 20 1 0 0.747837 1.706977 1.498672 21 1 0 -0.001378 -0.663868 2.522975 22 1 0 -4.214696 -0.057287 0.187596 23 1 0 -3.434778 -0.607185 -1.378045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9117017 0.9385932 0.8726899 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 371.1226248926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.850004545879 A.U. after 36 cycles NFock= 35 Conv=0.59D-08 -V/T= 1.0236 ********************************************************************** 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 -- -1.16819 -0.95579 -0.92984 -0.91667 -0.88668 Alpha occ. eigenvalues -- -0.85840 -0.81630 -0.75273 -0.72914 -0.71430 Alpha occ. eigenvalues -- -0.63872 -0.61565 -0.58492 -0.57616 -0.57209 Alpha occ. eigenvalues -- -0.53135 -0.48608 -0.47068 -0.46027 -0.44804 Alpha occ. eigenvalues -- -0.43818 -0.41248 -0.40333 -0.37956 -0.35409 Alpha occ. eigenvalues -- -0.34705 -0.32782 -0.31161 -0.29760 -0.28153 Alpha virt. eigenvalues -- -0.08942 -0.05856 0.00616 0.01923 0.05534 Alpha virt. eigenvalues -- 0.07990 0.11266 0.12678 0.12846 0.14635 Alpha virt. eigenvalues -- 0.15266 0.15537 0.15684 0.17204 0.18523 Alpha virt. eigenvalues -- 0.19618 0.19968 0.20509 0.21066 0.21970 Alpha virt. eigenvalues -- 0.22686 0.23132 0.23241 0.23428 0.24493 Alpha virt. eigenvalues -- 0.25391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.210717 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.003391 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.272440 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.314520 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.214286 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860169 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866787 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863500 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853765 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871338 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854569 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.041237 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.840946 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.867808 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.581222 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638653 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.639441 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.905658 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.783449 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862105 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.877656 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.890442 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.885902 Mulliken charges: 1 1 C -0.210717 2 C -0.003391 3 C -0.272440 4 C -0.314520 5 C -0.214286 6 H 0.139831 7 H 0.133213 8 H 0.136500 9 H 0.146235 10 H 0.128662 11 H 0.145431 12 C -0.041237 13 C 0.159054 14 C 0.132192 15 O -0.581222 16 O -0.638653 17 C 0.360559 18 H 0.094342 19 H 0.216551 20 H 0.137895 21 H 0.122344 22 H 0.109558 23 H 0.114098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005835 2 C 0.125270 3 C 0.000603 4 C -0.031784 5 C -0.068854 12 C 0.053105 13 C 0.281399 14 C 0.270088 15 O -0.581222 16 O -0.638653 17 C 0.584215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1316 Y= -1.6046 Z= -0.7073 Tot= 1.7585 N-N= 3.711226248926D+02 E-N=-6.692478553631D+02 KE=-3.596689244237D+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 -0.031355131 0.130428361 0.052363294 2 6 -0.036966773 -0.174903989 -0.030060741 3 6 -0.019740489 -0.027362628 -0.007356503 4 6 -0.037264277 0.028963325 0.022774315 5 6 -0.036165992 0.148010813 0.053484359 6 1 0.000695654 -0.000464836 -0.000499811 7 1 0.000775677 0.000852474 -0.000057570 8 1 -0.000554572 -0.000092813 0.001194087 9 1 0.002010818 0.000768491 0.000967588 10 1 0.023343388 0.008476537 -0.016647889 11 1 0.011492046 0.008840301 -0.014246569 12 6 0.131074817 -0.144574377 -0.077445052 13 6 0.000607474 0.085962341 0.087393974 14 6 0.084480945 0.000430283 0.081139820 15 8 -0.031864275 -0.007265715 -0.020871653 16 8 0.004686402 -0.060282305 -0.066239333 17 6 -0.079023496 -0.036957646 -0.043926699 18 1 0.021639331 -0.035024259 -0.037466314 19 1 -0.009275399 0.067186429 0.033559869 20 1 0.008358664 0.026273643 -0.006786539 21 1 0.024402516 0.000488843 0.005268324 22 1 -0.014027324 -0.006598874 -0.012799780 23 1 -0.017330004 -0.013154400 -0.003741177 ------------------------------------------------------------------- Cartesian Forces: Max 0.174903989 RMS 0.052196895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116697607 RMS 0.023596928 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 --- 0.00243 0.00355 0.00580 0.00868 0.01325 Eigenvalues --- 0.01701 0.02098 0.02451 0.02776 0.02847 Eigenvalues --- 0.03011 0.03076 0.03294 0.03335 0.04516 Eigenvalues --- 0.05059 0.05225 0.05259 0.05587 0.05860 Eigenvalues --- 0.05905 0.06056 0.06300 0.06328 0.06642 Eigenvalues --- 0.06880 0.07251 0.07338 0.07421 0.08294 Eigenvalues --- 0.08759 0.09921 0.10908 0.11436 0.11945 Eigenvalues --- 0.12313 0.14326 0.15487 0.15650 0.16245 Eigenvalues --- 0.17472 0.21814 0.22390 0.23655 0.24293 Eigenvalues --- 0.24759 0.25258 0.26004 0.26127 0.27318 Eigenvalues --- 0.30362 0.33822 0.34058 0.34097 0.34192 Eigenvalues --- 0.35163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37614 RFO step: Lambda=-2.46515858D-01 EMin= 2.42859653D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.04315658 RMS(Int)= 0.00054061 Iteration 2 RMS(Cart)= 0.00062298 RMS(Int)= 0.00023767 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00023767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92038 0.00375 0.00000 0.00278 0.00291 2.92329 R2 2.92225 0.01855 0.00000 0.01483 0.01487 2.93712 R3 2.97616 0.00417 0.00000 0.00398 0.00391 2.98007 R4 2.02201 0.07551 0.00000 0.05329 0.05329 2.07530 R5 2.93477 -0.07250 0.00000 -0.06800 -0.06755 2.86722 R6 2.05411 -0.01510 0.00000 -0.01103 -0.01103 2.04308 R7 2.94900 0.03574 0.00000 0.03656 0.03619 2.98519 R8 2.07232 -0.00040 0.00000 -0.00030 -0.00030 2.07202 R9 2.07007 -0.00008 0.00000 -0.00006 -0.00006 2.07001 R10 2.07632 -0.00074 0.00000 -0.00055 -0.00055 2.07577 R11 2.07167 -0.00075 0.00000 -0.00056 -0.00056 2.07111 R12 2.84896 0.04272 0.00000 0.03403 0.03387 2.88283 R13 2.01630 -0.01278 0.00000 -0.00896 -0.00896 2.00734 R14 2.97037 -0.02311 0.00000 -0.02077 -0.02088 2.94949 R15 3.28605 -0.02964 0.00000 -0.03184 -0.03190 3.25414 R16 2.02201 0.05296 0.00000 0.03738 0.03738 2.05939 R17 2.99276 0.00839 0.00000 0.00483 0.00517 2.99793 R18 3.34992 -0.11670 0.00000 -0.13113 -0.13106 3.21886 R19 2.02201 -0.00512 0.00000 -0.00362 -0.00362 2.01839 R20 3.88899 -0.11048 0.00000 -0.14956 -0.14952 3.73947 R21 2.02201 -0.00221 0.00000 -0.00156 -0.00156 2.02045 R22 3.99764 -0.08751 0.00000 -0.11964 -0.11968 3.87796 R23 5.08670 -0.06441 0.00000 -0.09598 -0.09612 4.99057 R24 2.02201 -0.00505 0.00000 -0.00356 -0.00356 2.01844 R25 2.02201 -0.00579 0.00000 -0.00409 -0.00409 2.01792 A1 2.10113 -0.01017 0.00000 -0.01105 -0.01146 2.08968 A2 2.18480 -0.00516 0.00000 -0.00643 -0.00741 2.17740 A3 1.61347 0.01549 0.00000 0.02031 0.02067 1.63415 A4 1.97914 0.00789 0.00000 0.00556 0.00495 1.98409 A5 1.64614 0.01309 0.00000 0.02477 0.02461 1.67075 A6 1.63145 0.00764 0.00000 0.01344 0.01344 1.64489 A7 1.58803 0.02961 0.00000 0.03779 0.03802 1.62606 A8 2.06651 -0.00490 0.00000 -0.00080 -0.00119 2.06532 A9 2.14881 0.00194 0.00000 0.00396 0.00342 2.15223 A10 1.61247 -0.00218 0.00000 0.00423 0.00433 1.61680 A11 1.98807 0.00318 0.00000 0.00091 0.00073 1.98880 A12 1.99879 -0.00255 0.00000 -0.00413 -0.00404 1.99474 A13 1.98718 -0.00916 0.00000 -0.01175 -0.01166 1.97551 A14 1.99511 0.01059 0.00000 0.00966 0.00952 2.00464 A15 1.87690 -0.00006 0.00000 0.00106 0.00110 1.87801 A16 1.98786 -0.00441 0.00000 -0.00887 -0.00877 1.97909 A17 2.01784 -0.00380 0.00000 -0.00407 -0.00412 2.01372 A18 1.57146 0.01326 0.00000 0.02282 0.02278 1.59424 A19 1.87478 0.00327 0.00000 0.00365 0.00357 1.87835 A20 1.99185 -0.00015 0.00000 -0.00178 -0.00188 1.98997 A21 2.01212 -0.00791 0.00000 -0.01086 -0.01069 2.00143 A22 2.28371 -0.01587 0.00000 -0.01790 -0.01794 2.26577 A23 1.59624 0.01906 0.00000 0.02513 0.02523 1.62147 A24 2.27812 0.00054 0.00000 -0.00084 -0.00099 2.27713 A25 2.09211 -0.00026 0.00000 -0.00078 -0.00158 2.09052 A26 2.30310 -0.01735 0.00000 -0.02252 -0.02278 2.28032 A27 1.60711 0.01648 0.00000 0.02676 0.02689 1.63400 A28 1.86481 0.00972 0.00000 0.01098 0.01030 1.87511 A29 1.67533 0.02015 0.00000 0.02651 0.02650 1.70183 A30 1.63609 -0.00229 0.00000 -0.00045 -0.00016 1.63593 A31 1.45354 0.02407 0.00000 0.03162 0.03175 1.48530 A32 1.90436 -0.00037 0.00000 0.00125 0.00070 1.90506 A33 2.05981 -0.00352 0.00000 -0.00602 -0.00645 2.05336 A34 1.80342 0.00586 0.00000 0.00644 0.00640 1.80982 A35 2.03560 0.00665 0.00000 0.00943 0.00944 2.04504 A36 2.09352 -0.01759 0.00000 -0.02294 -0.02301 2.07051 A37 1.57194 0.00632 0.00000 0.01560 0.01536 1.58731 A38 1.37784 0.01726 0.00000 0.01841 0.01843 1.39627 A39 1.98037 -0.00305 0.00000 -0.00131 -0.00132 1.97905 A40 1.97502 0.01415 0.00000 0.01441 0.01405 1.98907 A41 2.14013 -0.00022 0.00000 -0.00356 -0.00341 2.13672 A42 2.13107 -0.01877 0.00000 -0.01917 -0.01941 2.11166 A43 2.51583 -0.01756 0.00000 -0.02372 -0.02338 2.49245 A44 1.89324 -0.02737 0.00000 -0.02630 -0.02616 1.86708 A45 1.22692 0.02517 0.00000 0.02951 0.02938 1.25630 A46 2.00604 -0.01506 0.00000 -0.01746 -0.01746 1.98858 A47 2.00604 -0.01228 0.00000 -0.01428 -0.01419 1.99185 A48 2.00604 -0.01148 0.00000 -0.01207 -0.01189 1.99415 A49 2.00604 -0.00884 0.00000 -0.00961 -0.00951 1.99653 A50 2.05805 0.02018 0.00000 0.02206 0.02198 2.08004 D1 1.23191 -0.00781 0.00000 -0.01706 -0.01662 1.21529 D2 -1.02113 -0.02898 0.00000 -0.04840 -0.04825 -1.06937 D3 -1.69253 0.03537 0.00000 0.05291 0.05290 -1.63963 D4 2.33761 0.01420 0.00000 0.02157 0.02128 2.35889 D5 2.91533 0.01554 0.00000 0.02266 0.02272 2.93805 D6 0.66229 -0.00563 0.00000 -0.00868 -0.00890 0.65338 D7 -1.69004 0.03468 0.00000 0.05000 0.04985 -1.64019 D8 0.36020 0.02408 0.00000 0.03920 0.03915 0.39935 D9 2.53087 0.02455 0.00000 0.03795 0.03787 2.56875 D10 1.25849 -0.00497 0.00000 -0.01336 -0.01356 1.24493 D11 -2.97446 -0.01556 0.00000 -0.02416 -0.02426 -2.99872 D12 -0.80378 -0.01509 0.00000 -0.02542 -0.02554 -0.82932 D13 2.92835 0.01013 0.00000 0.01299 0.01293 2.94128 D14 -1.30460 -0.00046 0.00000 0.00218 0.00223 -1.30237 D15 0.86608 0.00001 0.00000 0.00093 0.00096 0.86703 D16 0.90498 -0.02042 0.00000 -0.02840 -0.02871 0.87626 D17 -1.07790 -0.03209 0.00000 -0.03826 -0.03864 -1.11654 D18 3.10457 -0.01824 0.00000 -0.02447 -0.02468 3.07990 D19 -2.03271 0.02199 0.00000 0.03902 0.03882 -1.99389 D20 2.26760 0.01032 0.00000 0.02916 0.02889 2.29649 D21 0.16689 0.02417 0.00000 0.04295 0.04285 0.20974 D22 2.57102 0.00343 0.00000 0.00536 0.00517 2.57619 D23 0.58815 -0.00824 0.00000 -0.00450 -0.00476 0.58339 D24 -1.51257 0.00560 0.00000 0.00929 0.00921 -1.50336 D25 -2.41297 -0.00618 0.00000 -0.01098 -0.01135 -2.42432 D26 0.23639 0.00431 0.00000 0.00458 0.00394 0.24033 D27 -0.22437 0.01251 0.00000 0.02061 0.02082 -0.20355 D28 2.42499 0.02300 0.00000 0.03617 0.03611 2.46110 D29 -1.81314 -0.00079 0.00000 -0.00250 -0.00264 -1.81578 D30 2.28607 0.00188 0.00000 0.00387 0.00369 2.28976 D31 0.22144 0.00464 0.00000 0.00486 0.00452 0.22596 D32 2.41905 -0.00070 0.00000 -0.00247 -0.00246 2.41659 D33 0.23508 0.00197 0.00000 0.00390 0.00387 0.23894 D34 -1.82955 0.00473 0.00000 0.00489 0.00469 -1.82486 D35 0.25224 -0.00178 0.00000 -0.00212 -0.00206 0.25017 D36 -1.93173 0.00089 0.00000 0.00426 0.00427 -1.92747 D37 2.28682 0.00366 0.00000 0.00524 0.00509 2.29191 D38 1.28790 -0.02512 0.00000 -0.03398 -0.03408 1.25382 D39 -1.59119 0.01724 0.00000 0.03280 0.03236 -1.55882 D40 3.00045 0.00786 0.00000 0.01233 0.01234 3.01278 D41 -2.96428 -0.02344 0.00000 -0.03287 -0.03285 -2.99712 D42 0.43982 0.01891 0.00000 0.03390 0.03359 0.47342 D43 -1.25173 0.00954 0.00000 0.01343 0.01357 -1.23816 D44 -0.78175 -0.02591 0.00000 -0.03884 -0.03878 -0.82053 D45 2.62235 0.01645 0.00000 0.02793 0.02766 2.65001 D46 0.93079 0.00707 0.00000 0.00746 0.00764 0.93843 D47 -1.75172 0.03156 0.00000 0.04751 0.04765 -1.70407 D48 1.18685 -0.00471 0.00000 -0.00850 -0.00914 1.17772 D49 2.85814 0.00055 0.00000 0.00087 0.00081 2.85894 D50 0.90021 0.03442 0.00000 0.05510 0.05539 0.95559 D51 -2.44441 -0.00185 0.00000 -0.00091 -0.00140 -2.44580 D52 -0.77312 0.00341 0.00000 0.00846 0.00855 -0.76458 D53 0.91382 -0.00458 0.00000 -0.01277 -0.01257 0.90125 D54 2.69092 0.00957 0.00000 0.00441 0.00476 2.69568 D55 -1.12216 -0.02460 0.00000 -0.03967 -0.03954 -1.16170 D56 -1.99043 0.03430 0.00000 0.04826 0.04839 -1.94205 D57 -0.21333 0.04845 0.00000 0.06544 0.06571 -0.14761 D58 2.25678 0.01428 0.00000 0.02136 0.02141 2.27819 D59 2.59254 0.01283 0.00000 0.01940 0.01941 2.61195 D60 -1.91354 0.02698 0.00000 0.03658 0.03674 -1.87681 D61 0.55656 -0.00719 0.00000 -0.00750 -0.00756 0.54900 D62 0.55820 -0.00996 0.00000 -0.00711 -0.00741 0.55079 D63 1.91938 0.01037 0.00000 0.01850 0.01846 1.93784 D64 -1.50589 -0.01071 0.00000 -0.01561 -0.01579 -1.52168 D65 -1.32873 -0.01438 0.00000 -0.01476 -0.01492 -1.34365 D66 0.03245 0.00595 0.00000 0.01085 0.01095 0.04340 D67 2.89036 -0.01512 0.00000 -0.02326 -0.02330 2.86706 D68 2.61837 -0.00088 0.00000 0.00334 0.00334 2.62171 D69 -2.30364 0.01945 0.00000 0.02895 0.02921 -2.27443 D70 0.55427 -0.00162 0.00000 -0.00515 -0.00504 0.54924 D71 -1.70212 -0.02704 0.00000 -0.03745 -0.03744 -1.73956 D72 -0.17648 0.00087 0.00000 -0.00083 -0.00070 -0.17718 D73 2.12604 0.00143 0.00000 -0.00020 -0.00017 2.12587 D74 1.52686 0.00424 0.00000 0.00941 0.00968 1.53654 D75 0.03847 -0.00720 0.00000 -0.01280 -0.01266 0.02581 D76 -2.82111 0.01037 0.00000 0.01827 0.01820 -2.80291 D77 0.16847 -0.00390 0.00000 -0.00557 -0.00551 0.16297 D78 -1.73586 -0.00355 0.00000 -0.00667 -0.00644 -1.74229 D79 2.07281 -0.00190 0.00000 -0.00240 -0.00256 2.07025 D80 -0.07662 0.00421 0.00000 0.00676 0.00686 -0.06976 D81 1.82771 -0.00096 0.00000 0.00062 0.00054 1.82824 D82 -1.98096 0.00682 0.00000 0.00985 0.01000 -1.97095 Item Value Threshold Converged? Maximum Force 0.116698 0.000450 NO RMS Force 0.023597 0.000300 NO Maximum Displacement 0.144863 0.001800 NO RMS Displacement 0.043014 0.001200 NO Predicted change in Energy=-1.014143D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.186041 0.891690 0.035023 2 6 0 -1.970176 0.529756 0.920288 3 6 0 -4.574669 0.262832 0.338265 4 6 0 -4.345791 -0.916680 -0.687312 5 6 0 -1.906119 -0.893001 0.397061 6 1 0 -4.691164 -0.081114 1.372853 7 1 0 -5.424442 0.914653 0.108214 8 1 0 -4.902744 -0.792720 -1.625941 9 1 0 -4.560773 -1.920713 -0.304064 10 1 0 -2.010809 0.774146 1.972672 11 1 0 -1.726410 -1.801592 0.917176 12 6 0 -2.861656 -0.581194 -0.797023 13 6 0 -2.028890 0.488991 -1.858413 14 6 0 -3.093407 1.566725 -1.387169 15 8 0 -0.583012 0.999042 -1.116336 16 8 0 -2.333073 3.012572 -0.270375 17 6 0 0.260444 2.553990 -0.076174 18 1 0 -2.635520 -1.464000 -1.394632 19 1 0 -3.376377 1.836610 0.561273 20 1 0 -4.042880 1.681758 -1.865088 21 1 0 -2.011561 0.242476 -2.897518 22 1 0 0.866050 3.198252 -0.675372 23 1 0 0.590064 2.294332 0.905766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546938 0.000000 3 C 1.554255 2.682049 0.000000 4 C 2.266493 3.212491 1.579696 0.000000 5 C 2.225847 1.517270 2.908706 2.669911 0.000000 6 H 2.236411 2.825200 1.096468 2.249829 3.060688 7 H 2.239716 3.569252 1.095403 2.269390 3.966062 8 H 2.922860 4.102704 2.253870 1.098448 3.616954 9 H 3.148727 3.770283 2.276104 1.095983 2.931716 10 H 2.269245 1.081152 3.083198 3.922569 2.296277 11 H 3.187865 2.344060 3.565048 3.196656 1.062240 12 C 1.722473 2.231167 2.221637 1.525531 1.560805 13 C 2.255274 2.779620 3.370094 2.952189 2.648045 14 C 1.576985 2.767907 2.621335 2.868025 3.262420 15 O 2.848317 2.508444 4.311751 4.244120 2.760581 16 O 2.306288 2.777363 3.599482 4.434399 3.985130 17 C 3.828036 3.172716 5.366516 5.799693 4.098743 18 H 2.810028 3.126755 3.121727 1.929997 2.016985 19 H 1.098199 1.952987 1.990582 3.174797 3.104739 20 H 2.229081 3.658077 2.674119 2.868936 4.038868 21 H 3.225007 3.828823 4.127981 3.417204 3.486356 22 H 4.716389 4.208465 6.264629 6.640489 5.057013 23 H 4.121233 3.109464 5.578846 6.100095 4.080294 6 7 8 9 10 6 H 0.000000 7 H 1.768773 0.000000 8 H 3.089323 2.488893 0.000000 9 H 2.492625 2.992524 1.771065 0.000000 10 H 2.876727 3.892151 4.875282 4.352943 0.000000 11 H 3.457955 4.659168 4.192179 3.088565 2.798103 12 C 2.881933 3.102400 2.213117 2.219080 3.198765 13 C 4.225376 3.946972 3.155291 3.825325 3.841725 14 C 3.589697 2.845188 2.982900 3.935544 3.617835 15 O 4.923384 4.994606 4.704274 5.000734 3.410447 16 O 4.222758 3.755151 4.787590 5.413048 3.185226 17 C 5.793261 5.919405 6.345137 6.581720 3.538955 18 H 3.714434 3.961644 2.375800 2.259319 4.091246 19 H 2.462721 2.291253 3.745275 4.033495 2.232858 20 H 3.743294 2.528060 2.630513 3.960152 4.436381 21 H 5.051836 4.597173 3.323774 4.231297 4.899124 22 H 6.769940 6.737887 7.078871 7.469410 4.600515 23 H 5.809671 6.222048 6.790462 6.764718 3.195902 11 12 13 14 15 11 H 0.000000 12 C 2.390948 0.000000 13 C 3.611394 1.722018 0.000000 14 C 4.303981 2.239540 1.586435 0.000000 15 O 3.645008 2.791295 1.703348 2.587991 0.000000 16 O 4.995448 3.670411 2.997141 1.978841 2.798691 17 C 4.889319 4.482914 3.561130 3.733861 2.052126 18 H 2.506972 1.089780 2.096966 3.065128 3.218200 19 H 4.010683 2.820582 3.080045 1.987294 3.364339 20 H 5.024018 2.767129 2.340703 1.069176 3.605193 21 H 4.337213 2.411052 1.068086 2.281485 2.405359 22 H 5.852820 5.309878 4.137675 4.341179 2.670347 23 H 4.705611 4.804426 4.214126 4.399423 2.672598 16 17 18 19 20 16 O 0.000000 17 C 2.640898 0.000000 18 H 4.625487 5.125347 0.000000 19 H 1.778484 3.761308 3.907488 0.000000 20 H 2.690282 4.741266 3.478187 2.520998 0.000000 21 H 3.831277 4.297102 2.357976 4.045641 2.695125 22 H 3.229998 1.068115 5.874940 4.624018 5.273781 23 H 3.231704 1.067838 5.460886 4.007597 5.432960 21 22 23 21 H 0.000000 22 H 4.685636 0.000000 23 H 5.044158 1.842074 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 0.509596 0.588365 -0.416930 2 6 0 -0.211103 -0.432564 -1.328694 3 6 0 1.998645 0.944308 -0.684783 4 6 0 2.517970 -0.139419 0.340535 5 6 0 0.598090 -1.602375 -0.800625 6 1 0 2.323273 0.754711 -1.714789 7 1 0 2.266440 1.977387 -0.437921 8 1 0 2.862375 0.289461 1.291343 9 1 0 3.310677 -0.797646 -0.033004 10 1 0 -0.306216 -0.203194 -2.380945 11 1 0 1.023297 -2.425253 -1.320647 12 6 0 1.137133 -0.783726 0.414019 13 6 0 -0.198815 -0.458577 1.450778 14 6 0 -0.007090 1.050221 0.999618 15 8 0 -1.638164 -0.932327 0.672812 16 8 0 -1.469439 1.740044 -0.141213 17 6 0 -3.234632 -0.207932 -0.393847 18 1 0 1.486094 -1.626586 1.010202 19 1 0 0.092795 1.457664 -0.942893 20 1 0 0.662842 1.717224 1.499054 21 1 0 -0.083698 -0.675222 2.490307 22 1 0 -4.120462 -0.075587 0.188098 23 1 0 -3.315352 -0.604503 -1.382024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9052476 0.9642993 0.8918383 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 372.2686855192 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.003949 0.007156 0.000187 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.744003951984 A.U. after 23 cycles NFock= 22 Conv=0.71D-08 -V/T= 1.0206 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 -0.038266516 0.130836132 0.060002585 2 6 -0.040101423 -0.161382533 -0.032757797 3 6 -0.005067302 -0.031752841 -0.017202900 4 6 -0.022763900 0.038032186 0.025566902 5 6 -0.040548559 0.139229928 0.049343461 6 1 0.001234531 -0.000011708 -0.001217806 7 1 0.001899500 -0.000505012 -0.001048718 8 1 0.000671174 0.000286325 0.001696217 9 1 0.002420402 0.001876253 0.001220967 10 1 0.022460130 0.010135758 -0.013116034 11 1 0.012319133 0.004868258 -0.013327216 12 6 0.117099266 -0.140723253 -0.082774717 13 6 -0.002111431 0.084825419 0.092509256 14 6 0.082611475 0.005000861 0.089936605 15 8 -0.019296533 0.000072448 -0.016597577 16 8 0.012216849 -0.063781627 -0.072716969 17 6 -0.089191986 -0.043300839 -0.049283401 18 1 0.015824921 -0.026456655 -0.027279066 19 1 -0.008710856 0.046494061 0.025491630 20 1 0.008650711 0.024833074 -0.006349826 21 1 0.022337525 0.000072322 0.003904790 22 1 -0.015123349 -0.005868057 -0.013013826 23 1 -0.018563763 -0.012780499 -0.002986561 ------------------------------------------------------------------- Cartesian Forces: Max 0.161382533 RMS 0.051036673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115094526 RMS 0.022587477 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= -1.06D-01 DEPred=-1.01D-01 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 5.0454D-01 1.1226D+00 Trust test= 1.05D+00 RLast= 3.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07599674 RMS(Int)= 0.01024421 Iteration 2 RMS(Cart)= 0.01343892 RMS(Int)= 0.00141983 Iteration 3 RMS(Cart)= 0.00004196 RMS(Int)= 0.00141947 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00141947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92329 0.00086 0.00581 0.00000 0.00679 2.93008 R2 2.93712 0.00442 0.02973 0.00000 0.02985 2.96697 R3 2.98007 0.00366 0.00782 0.00000 0.00766 2.98773 R4 2.07530 0.05373 0.10658 0.00000 0.10658 2.18187 R5 2.86722 -0.06473 -0.13510 0.00000 -0.13254 2.73468 R6 2.04308 -0.01132 -0.02205 0.00000 -0.02205 2.02103 R7 2.98519 0.02022 0.07239 0.00000 0.07020 3.05539 R8 2.07202 -0.00128 -0.00060 0.00000 -0.00060 2.07143 R9 2.07001 -0.00155 -0.00012 0.00000 -0.00012 2.06989 R10 2.07577 -0.00176 -0.00110 0.00000 -0.00110 2.07467 R11 2.07111 -0.00177 -0.00112 0.00000 -0.00112 2.06999 R12 2.88283 0.02420 0.06774 0.00000 0.06675 2.94959 R13 2.00734 -0.00861 -0.01793 0.00000 -0.01793 1.98942 R14 2.94949 -0.02267 -0.04176 0.00000 -0.04237 2.90712 R15 3.25414 -0.03124 -0.06381 0.00000 -0.06427 3.18988 R16 2.05939 0.03967 0.07476 0.00000 0.07476 2.13414 R17 2.99793 0.00662 0.01034 0.00000 0.01234 3.01027 R18 3.21886 -0.11024 -0.26212 0.00000 -0.26170 2.95716 R19 2.01839 -0.00345 -0.00723 0.00000 -0.00723 2.01116 R20 3.73947 -0.11509 -0.29904 0.00000 -0.29875 3.44072 R21 2.02045 -0.00217 -0.00311 0.00000 -0.00311 2.01734 R22 3.87796 -0.09719 -0.23937 0.00000 -0.23968 3.63827 R23 4.99057 -0.07103 -0.19225 0.00000 -0.19308 4.79750 R24 2.01844 -0.00481 -0.00713 0.00000 -0.00713 2.01132 R25 2.01792 -0.00537 -0.00817 0.00000 -0.00817 2.00975 A1 2.08968 -0.01150 -0.02291 0.00000 -0.02528 2.06439 A2 2.17740 -0.00336 -0.01481 0.00000 -0.02095 2.15645 A3 1.63415 0.01489 0.04134 0.00000 0.04353 1.67768 A4 1.98409 0.00541 0.00991 0.00000 0.00633 1.99042 A5 1.67075 0.01175 0.04923 0.00000 0.04828 1.71904 A6 1.64489 0.00811 0.02688 0.00000 0.02706 1.67195 A7 1.62606 0.02645 0.07605 0.00000 0.07745 1.70351 A8 2.06532 -0.00475 -0.00238 0.00000 -0.00474 2.06058 A9 2.15223 0.00151 0.00685 0.00000 0.00339 2.15562 A10 1.61680 -0.00048 0.00867 0.00000 0.00925 1.62605 A11 1.98880 0.00214 0.00146 0.00000 0.00036 1.98916 A12 1.99474 -0.00262 -0.00809 0.00000 -0.00755 1.98719 A13 1.97551 -0.00831 -0.02332 0.00000 -0.02272 1.95279 A14 2.00464 0.00832 0.01905 0.00000 0.01822 2.02286 A15 1.87801 0.00073 0.00221 0.00000 0.00244 1.88045 A16 1.97909 -0.00428 -0.01754 0.00000 -0.01698 1.96210 A17 2.01372 -0.00454 -0.00823 0.00000 -0.00852 2.00520 A18 1.59424 0.01418 0.04556 0.00000 0.04531 1.63955 A19 1.87835 0.00380 0.00715 0.00000 0.00670 1.88506 A20 1.98997 -0.00118 -0.00376 0.00000 -0.00441 1.98556 A21 2.00143 -0.00778 -0.02139 0.00000 -0.02039 1.98104 A22 2.26577 -0.01386 -0.03587 0.00000 -0.03602 2.22975 A23 1.62147 0.01723 0.05046 0.00000 0.05112 1.67258 A24 2.27713 -0.00026 -0.00199 0.00000 -0.00302 2.27411 A25 2.09052 -0.00419 -0.00317 0.00000 -0.00814 2.08238 A26 2.28032 -0.01631 -0.04556 0.00000 -0.04683 2.23349 A27 1.63400 0.01390 0.05379 0.00000 0.05450 1.68851 A28 1.87511 0.01102 0.02059 0.00000 0.01602 1.89113 A29 1.70183 0.01900 0.05300 0.00000 0.05298 1.75481 A30 1.63593 -0.00013 -0.00031 0.00000 0.00143 1.63736 A31 1.48530 0.02198 0.06351 0.00000 0.06418 1.54947 A32 1.90506 0.00212 0.00140 0.00000 -0.00190 1.90316 A33 2.05336 -0.00598 -0.01290 0.00000 -0.01558 2.03778 A34 1.80982 0.00875 0.01280 0.00000 0.01263 1.82244 A35 2.04504 0.00545 0.01889 0.00000 0.01894 2.06398 A36 2.07051 -0.01852 -0.04602 0.00000 -0.04641 2.02410 A37 1.58731 0.00517 0.03073 0.00000 0.02946 1.61677 A38 1.39627 0.02120 0.03687 0.00000 0.03677 1.43304 A39 1.97905 -0.00380 -0.00264 0.00000 -0.00260 1.97646 A40 1.98907 0.01282 0.02811 0.00000 0.02592 2.01499 A41 2.13672 -0.00074 -0.00681 0.00000 -0.00593 2.13079 A42 2.11166 -0.01812 -0.03882 0.00000 -0.04006 2.07159 A43 2.49245 -0.02290 -0.04676 0.00000 -0.04488 2.44758 A44 1.86708 -0.02690 -0.05232 0.00000 -0.05152 1.81555 A45 1.25630 0.02837 0.05875 0.00000 0.05810 1.31440 A46 1.98858 -0.01572 -0.03492 0.00000 -0.03493 1.95365 A47 1.99185 -0.01235 -0.02838 0.00000 -0.02787 1.96398 A48 1.99415 -0.01285 -0.02377 0.00000 -0.02267 1.97148 A49 1.99653 -0.00984 -0.01902 0.00000 -0.01852 1.97801 A50 2.08004 0.02105 0.04397 0.00000 0.04349 2.12353 D1 1.21529 -0.00794 -0.03325 0.00000 -0.03069 1.18460 D2 -1.06937 -0.02742 -0.09649 0.00000 -0.09547 -1.16485 D3 -1.63963 0.03269 0.10580 0.00000 0.10528 -1.53436 D4 2.35889 0.01322 0.04255 0.00000 0.04049 2.39938 D5 2.93805 0.01271 0.04543 0.00000 0.04574 2.98378 D6 0.65338 -0.00676 -0.01781 0.00000 -0.01905 0.63433 D7 -1.64019 0.03149 0.09969 0.00000 0.09874 -1.54145 D8 0.39935 0.02245 0.07829 0.00000 0.07801 0.47735 D9 2.56875 0.02307 0.07574 0.00000 0.07533 2.64407 D10 1.24493 -0.00589 -0.02713 0.00000 -0.02841 1.21652 D11 -2.99872 -0.01493 -0.04853 0.00000 -0.04914 -3.04786 D12 -0.82932 -0.01431 -0.05108 0.00000 -0.05182 -0.88114 D13 2.94128 0.00925 0.02586 0.00000 0.02542 2.96670 D14 -1.30237 0.00021 0.00446 0.00000 0.00469 -1.29768 D15 0.86703 0.00082 0.00191 0.00000 0.00201 0.86904 D16 0.87626 -0.01846 -0.05743 0.00000 -0.05898 0.81728 D17 -1.11654 -0.02924 -0.07729 0.00000 -0.07916 -1.19571 D18 3.07990 -0.01775 -0.04935 0.00000 -0.05023 3.02967 D19 -1.99389 0.02239 0.07763 0.00000 0.07622 -1.91768 D20 2.29649 0.01160 0.05777 0.00000 0.05603 2.35252 D21 0.20974 0.02309 0.08570 0.00000 0.08497 0.29471 D22 2.57619 0.00503 0.01034 0.00000 0.00915 2.58534 D23 0.58339 -0.00575 -0.00952 0.00000 -0.01103 0.57235 D24 -1.50336 0.00574 0.01842 0.00000 0.01790 -1.48546 D25 -2.42432 -0.00517 -0.02269 0.00000 -0.02498 -2.44930 D26 0.24033 0.00337 0.00788 0.00000 0.00407 0.24440 D27 -0.20355 0.01235 0.04164 0.00000 0.04266 -0.16089 D28 2.46110 0.02089 0.07222 0.00000 0.07172 2.53282 D29 -1.81578 -0.00069 -0.00528 0.00000 -0.00612 -1.82190 D30 2.28976 0.00163 0.00738 0.00000 0.00628 2.29605 D31 0.22596 0.00399 0.00903 0.00000 0.00699 0.23295 D32 2.41659 -0.00057 -0.00493 0.00000 -0.00489 2.41170 D33 0.23894 0.00175 0.00773 0.00000 0.00752 0.24646 D34 -1.82486 0.00411 0.00938 0.00000 0.00822 -1.81664 D35 0.25017 -0.00144 -0.00413 0.00000 -0.00384 0.24634 D36 -1.92747 0.00089 0.00853 0.00000 0.00857 -1.91890 D37 2.29191 0.00325 0.01018 0.00000 0.00927 2.30118 D38 1.25382 -0.02327 -0.06816 0.00000 -0.06854 1.18529 D39 -1.55882 0.01539 0.06472 0.00000 0.06212 -1.49670 D40 3.01278 0.00641 0.02468 0.00000 0.02470 3.03749 D41 -2.99712 -0.02115 -0.06570 0.00000 -0.06541 -3.06253 D42 0.47342 0.01751 0.06718 0.00000 0.06525 0.53866 D43 -1.23816 0.00853 0.02713 0.00000 0.02783 -1.21033 D44 -0.82053 -0.02355 -0.07756 0.00000 -0.07705 -0.89758 D45 2.65001 0.01511 0.05532 0.00000 0.05360 2.70361 D46 0.93843 0.00613 0.01527 0.00000 0.01619 0.95462 D47 -1.70407 0.03020 0.09529 0.00000 0.09569 -1.60838 D48 1.17772 -0.00455 -0.01827 0.00000 -0.02184 1.15588 D49 2.85894 0.00344 0.00162 0.00000 0.00116 2.86011 D50 0.95559 0.03291 0.11077 0.00000 0.11206 1.06765 D51 -2.44580 -0.00184 -0.00280 0.00000 -0.00547 -2.45127 D52 -0.76458 0.00616 0.01710 0.00000 0.01753 -0.74705 D53 0.90125 -0.00514 -0.02514 0.00000 -0.02399 0.87726 D54 2.69568 0.01150 0.00952 0.00000 0.01137 2.70705 D55 -1.16170 -0.02233 -0.07908 0.00000 -0.07819 -1.23989 D56 -1.94205 0.03148 0.09677 0.00000 0.09746 -1.84459 D57 -0.14761 0.04813 0.13143 0.00000 0.13282 -0.01479 D58 2.27819 0.01430 0.04283 0.00000 0.04326 2.32145 D59 2.61195 0.01020 0.03882 0.00000 0.03882 2.65077 D60 -1.87681 0.02685 0.07348 0.00000 0.07418 -1.80262 D61 0.54900 -0.00698 -0.01512 0.00000 -0.01538 0.53362 D62 0.55079 -0.00943 -0.01483 0.00000 -0.01630 0.53449 D63 1.93784 0.01530 0.03692 0.00000 0.03673 1.97458 D64 -1.52168 -0.00824 -0.03158 0.00000 -0.03258 -1.55426 D65 -1.34365 -0.01654 -0.02985 0.00000 -0.03052 -1.37417 D66 0.04340 0.00818 0.02190 0.00000 0.02251 0.06591 D67 2.86706 -0.01536 -0.04659 0.00000 -0.04681 2.82026 D68 2.62171 -0.00341 0.00668 0.00000 0.00690 2.62860 D69 -2.27443 0.02131 0.05842 0.00000 0.05993 -2.21450 D70 0.54924 -0.00222 -0.01007 0.00000 -0.00939 0.53985 D71 -1.73956 -0.02724 -0.07488 0.00000 -0.07461 -1.81417 D72 -0.17718 0.00014 -0.00140 0.00000 -0.00069 -0.17787 D73 2.12587 0.00097 -0.00034 0.00000 -0.00010 2.12577 D74 1.53654 0.00393 0.01935 0.00000 0.02101 1.55755 D75 0.02581 -0.00889 -0.02533 0.00000 -0.02446 0.00135 D76 -2.80291 0.01088 0.03640 0.00000 0.03603 -2.76688 D77 0.16297 -0.00431 -0.01102 0.00000 -0.01059 0.15238 D78 -1.74229 -0.00315 -0.01287 0.00000 -0.01150 -1.75379 D79 2.07025 -0.00270 -0.00512 0.00000 -0.00598 2.06427 D80 -0.06976 0.00480 0.01373 0.00000 0.01437 -0.05539 D81 1.82824 0.00011 0.00107 0.00000 0.00063 1.82887 D82 -1.97095 0.00627 0.02001 0.00000 0.02086 -1.95009 Item Value Threshold Converged? Maximum Force 0.115095 0.000450 NO RMS Force 0.022587 0.000300 NO Maximum Displacement 0.289011 0.001800 NO RMS Displacement 0.085213 0.001200 NO Predicted change in Energy=-2.008848D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.203077 0.960567 0.104544 2 6 0 -2.005579 0.497285 0.973751 3 6 0 -4.599197 0.281687 0.339146 4 6 0 -4.297369 -0.908905 -0.712320 5 6 0 -1.880373 -0.838338 0.430960 6 1 0 -4.743922 -0.098895 1.356868 7 1 0 -5.451372 0.926861 0.099726 8 1 0 -4.831562 -0.774288 -1.661965 9 1 0 -4.513755 -1.916846 -0.342031 10 1 0 -2.033163 0.708478 2.021810 11 1 0 -1.670163 -1.728721 0.951845 12 6 0 -2.771538 -0.591599 -0.798496 13 6 0 -1.998053 0.525556 -1.800027 14 6 0 -3.042610 1.628127 -1.319637 15 8 0 -0.646529 0.954636 -1.138160 16 8 0 -2.345836 2.986184 -0.327007 17 6 0 0.127415 2.433066 -0.177950 18 1 0 -2.488057 -1.476642 -1.440169 19 1 0 -3.394847 1.946258 0.674397 20 1 0 -3.973094 1.783566 -1.819293 21 1 0 -1.955110 0.290099 -2.837023 22 1 0 0.728440 3.045314 -0.807830 23 1 0 0.440395 2.163363 0.802034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550534 0.000000 3 C 1.570053 2.678818 0.000000 4 C 2.315094 3.173721 1.616845 0.000000 5 C 2.256580 1.447132 2.941919 2.674684 0.000000 6 H 2.250551 2.828557 1.096151 2.266509 3.099031 7 H 2.248552 3.580774 1.095341 2.315421 3.997208 8 H 2.963483 4.068179 2.274537 1.097866 3.618556 9 H 3.193244 3.721594 2.303226 1.095392 2.948795 10 H 2.260124 1.069482 3.098071 3.901028 2.224139 11 H 3.209363 2.251241 3.605049 3.216170 1.052754 12 C 1.846869 2.216580 2.323186 1.560855 1.538382 13 C 2.295367 2.773932 3.376608 2.920212 2.617509 14 C 1.581037 2.759324 2.643374 2.894786 3.240191 15 O 2.842584 2.552715 4.273041 4.121013 2.683144 16 O 2.241478 2.828845 3.582695 4.373632 3.926594 17 C 3.652429 3.102149 5.218878 5.570730 3.886396 18 H 2.972773 3.155342 3.273315 2.031182 2.068292 19 H 1.154598 2.029582 2.081742 3.299921 3.179130 20 H 2.229664 3.650580 2.703055 2.929154 4.039493 21 H 3.264930 3.816736 4.132713 3.382034 3.458131 22 H 4.542624 4.140211 6.110394 6.395602 4.839759 23 H 3.899757 2.964471 5.399302 5.846238 3.812332 6 7 8 9 10 6 H 0.000000 7 H 1.770047 0.000000 8 H 3.094703 2.526188 0.000000 9 H 2.498836 3.026705 1.774448 0.000000 10 H 2.905549 3.927626 4.857966 4.316643 0.000000 11 H 3.502623 4.698484 4.211577 3.129779 2.686361 12 C 2.962879 3.208431 2.241127 2.236058 3.192104 13 C 4.230334 3.961757 3.120486 3.797346 3.826373 14 C 3.611199 2.882447 3.014820 3.960659 3.609710 15 O 4.911591 4.961819 4.558294 4.882075 3.459590 16 O 4.254876 3.750635 4.701286 5.360951 3.286739 17 C 5.700564 5.785207 6.089407 6.363106 3.532881 18 H 3.848445 4.114528 2.456524 2.345876 4.119099 19 H 2.543310 2.366159 3.863173 4.148332 2.280747 20 H 3.771716 2.569413 2.702654 4.020904 4.435451 21 H 5.051487 4.610185 3.284457 4.200268 4.877438 22 H 6.672236 6.595573 6.799451 7.233299 4.592834 23 H 5.683555 6.060948 6.518789 6.519248 3.118178 11 12 13 14 15 11 H 0.000000 12 C 2.360035 0.000000 13 C 3.572404 1.688010 0.000000 14 C 4.279214 2.296139 1.592965 0.000000 15 O 3.551950 2.649882 1.564862 2.495541 0.000000 16 O 4.931766 3.633738 2.888846 1.820749 2.769982 17 C 4.672065 4.235281 3.284409 3.464164 1.925292 18 H 2.540516 1.129339 2.092463 3.156209 3.064889 19 H 4.069027 2.999775 3.176823 2.049744 3.438303 20 H 5.031784 2.850819 2.341741 1.067529 3.495297 21 H 4.302598 2.366334 1.064258 2.296832 2.245023 22 H 5.625048 5.047482 3.842838 4.060934 2.524004 23 H 4.430036 4.524161 3.924176 4.113306 2.531162 16 17 18 19 20 16 O 0.000000 17 C 2.538726 0.000000 18 H 4.601758 4.870289 0.000000 19 H 1.784567 3.656475 4.124306 0.000000 20 H 2.514195 4.464307 3.602503 2.565020 0.000000 21 H 3.704284 3.999986 2.314435 4.140746 2.708963 22 H 3.112212 1.064344 5.585141 4.517347 4.971870 23 H 3.116865 1.063515 5.181983 3.843502 5.147280 21 22 23 21 H 0.000000 22 H 4.348595 0.000000 23 H 4.742394 1.858083 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 0.496234 0.658880 -0.455566 2 6 0 -0.119082 -0.413983 -1.390716 3 6 0 2.027024 0.978339 -0.595901 4 6 0 2.455786 -0.178037 0.449634 5 6 0 0.566236 -1.563564 -0.840269 6 1 0 2.430543 0.793136 -1.598109 7 1 0 2.293691 2.002277 -0.312685 8 1 0 2.742760 0.227932 1.428482 9 1 0 3.262365 -0.834550 0.105679 10 1 0 -0.167418 -0.200854 -2.437631 11 1 0 0.972336 -2.382757 -1.362088 12 6 0 1.051322 -0.858934 0.438326 13 6 0 -0.297575 -0.472871 1.376841 14 6 0 -0.117531 1.050633 0.947823 15 8 0 -1.590554 -0.938287 0.628252 16 8 0 -1.441082 1.729467 -0.102189 17 6 0 -3.050342 -0.212006 -0.395604 18 1 0 1.331159 -1.750700 1.072244 19 1 0 0.078491 1.572513 -1.024654 20 1 0 0.495186 1.727066 1.501569 21 1 0 -0.245960 -0.714279 2.412072 22 1 0 -3.934137 -0.110615 0.188738 23 1 0 -3.078362 -0.589350 -1.389531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8981501 1.0188274 0.9316673 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 375.0303154324 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.010605 0.014986 0.000618 Ang= -2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.547306242736 A.U. after 21 cycles NFock= 20 Conv=0.41D-08 -V/T= 1.0151 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 -0.048845205 0.123186635 0.070055332 2 6 -0.045020563 -0.120572540 -0.030980740 3 6 0.020342663 -0.036838603 -0.031184954 4 6 -0.000614039 0.050788280 0.030952024 5 6 -0.044757027 0.108493323 0.037246293 6 1 0.002113276 0.000801110 -0.002311287 7 1 0.003859136 -0.002879319 -0.002873487 8 1 0.002798359 0.000938312 0.002709064 9 1 0.002850801 0.003842457 0.001743503 10 1 0.020459654 0.013641980 -0.005045752 11 1 0.014481780 -0.003676745 -0.011145057 12 6 0.087151351 -0.131405419 -0.090468301 13 6 -0.010669141 0.079682936 0.091872348 14 6 0.075369533 0.014796778 0.101635325 15 8 0.011032750 0.014928282 -0.003850105 16 8 0.025412925 -0.070276121 -0.081970370 17 6 -0.106528368 -0.053385766 -0.057768982 18 1 0.004796138 -0.010351208 -0.008668684 19 1 -0.005978037 0.011363909 0.009798911 20 1 0.008440479 0.020932190 -0.006372864 21 1 0.016428387 -0.000323315 -0.000877793 22 1 -0.014782195 -0.003227863 -0.011797827 23 1 -0.018342658 -0.010459294 -0.000696597 ------------------------------------------------------------------- Cartesian Forces: Max 0.131405419 RMS 0.048000198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119307107 RMS 0.020752346 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.198 exceeds DXMaxT= 0.505 scaled by 0.842 Quartic linear search produced a step of 1.68405. Iteration 1 RMS(Cart)= 0.10300785 RMS(Int)= 0.03773361 Iteration 2 RMS(Cart)= 0.04595154 RMS(Int)= 0.01034084 Iteration 3 RMS(Cart)= 0.01014226 RMS(Int)= 0.00430067 Iteration 4 RMS(Cart)= 0.00004434 RMS(Int)= 0.00430037 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00430037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93008 -0.00385 0.01144 0.00000 0.01534 2.94542 R2 2.96697 -0.01782 0.05028 0.00000 0.05038 3.01735 R3 2.98773 0.00454 0.01290 0.00000 0.01354 3.00127 R4 2.18187 0.01553 0.17948 0.00000 0.17948 2.36136 R5 2.73468 -0.03819 -0.22321 0.00000 -0.21649 2.51820 R6 2.02103 -0.00278 -0.03714 0.00000 -0.03714 1.98389 R7 3.05539 -0.00546 0.11822 0.00000 0.11178 3.16718 R8 2.07143 -0.00270 -0.00101 0.00000 -0.00101 2.07042 R9 2.06989 -0.00407 -0.00020 0.00000 -0.00020 2.06970 R10 2.07467 -0.00359 -0.00185 0.00000 -0.00185 2.07281 R11 2.06999 -0.00351 -0.00188 0.00000 -0.00188 2.06811 R12 2.94959 -0.00650 0.11242 0.00000 0.10923 3.05882 R13 1.98942 0.00049 -0.03019 0.00000 -0.03019 1.95923 R14 2.90712 -0.01835 -0.07136 0.00000 -0.07315 2.83397 R15 3.18988 -0.02829 -0.10823 0.00000 -0.10994 3.07993 R16 2.13414 0.01424 0.12589 0.00000 0.12589 2.26004 R17 3.01027 0.00373 0.02078 0.00000 0.02639 3.03665 R18 2.95716 -0.08499 -0.44072 0.00000 -0.43955 2.51761 R19 2.01116 0.00159 -0.01218 0.00000 -0.01218 1.99897 R20 3.44072 -0.11931 -0.50311 0.00000 -0.50226 2.93845 R21 2.01734 -0.00133 -0.00524 0.00000 -0.00524 2.01210 R22 3.63827 -0.10984 -0.40364 0.00000 -0.40456 3.23371 R23 4.79750 -0.07957 -0.32515 0.00000 -0.32731 4.47019 R24 2.01132 -0.00322 -0.01200 0.00000 -0.01200 1.99932 R25 2.00975 -0.00339 -0.01376 0.00000 -0.01376 1.99599 A1 2.06439 -0.01276 -0.04258 0.00000 -0.04973 2.01467 A2 2.15645 -0.00020 -0.03528 0.00000 -0.05426 2.10218 A3 1.67768 0.01221 0.07331 0.00000 0.08000 1.75768 A4 1.99042 0.00051 0.01067 0.00000 -0.00069 1.98974 A5 1.71904 0.01032 0.08131 0.00000 0.07856 1.79759 A6 1.67195 0.00851 0.04557 0.00000 0.04726 1.71921 A7 1.70351 0.01880 0.13043 0.00000 0.13496 1.83847 A8 2.06058 -0.00380 -0.00799 0.00000 -0.01529 2.04529 A9 2.15562 0.00209 0.00571 0.00000 -0.00616 2.14946 A10 1.62605 0.00353 0.01558 0.00000 0.01706 1.64311 A11 1.98916 0.00019 0.00060 0.00000 -0.00247 1.98669 A12 1.98719 -0.00302 -0.01272 0.00000 -0.01121 1.97597 A13 1.95279 -0.00635 -0.03827 0.00000 -0.03626 1.91653 A14 2.02286 0.00314 0.03068 0.00000 0.02807 2.05092 A15 1.88045 0.00226 0.00411 0.00000 0.00471 1.88516 A16 1.96210 -0.00484 -0.02860 0.00000 -0.02695 1.93515 A17 2.00520 -0.00500 -0.01435 0.00000 -0.01528 1.98992 A18 1.63955 0.01560 0.07630 0.00000 0.07560 1.71515 A19 1.88506 0.00465 0.01129 0.00000 0.00999 1.89505 A20 1.98556 -0.00292 -0.00743 0.00000 -0.00937 1.97619 A21 1.98104 -0.00742 -0.03433 0.00000 -0.03147 1.94957 A22 2.22975 -0.00844 -0.06066 0.00000 -0.06088 2.16886 A23 1.67258 0.01257 0.08608 0.00000 0.08859 1.76117 A24 2.27411 -0.00199 -0.00508 0.00000 -0.00892 2.26519 A25 2.08238 -0.01031 -0.01371 0.00000 -0.02943 2.05295 A26 2.23349 -0.01429 -0.07887 0.00000 -0.08253 2.15096 A27 1.68851 0.01007 0.09178 0.00000 0.09368 1.78218 A28 1.89113 0.01267 0.02698 0.00000 0.01149 1.90261 A29 1.75481 0.01621 0.08922 0.00000 0.08974 1.84455 A30 1.63736 0.00316 0.00241 0.00000 0.00783 1.64519 A31 1.54947 0.01749 0.10808 0.00000 0.10956 1.65903 A32 1.90316 0.00494 -0.00320 0.00000 -0.01281 1.89035 A33 2.03778 -0.00929 -0.02624 0.00000 -0.03506 2.00271 A34 1.82244 0.01217 0.02126 0.00000 0.02109 1.84353 A35 2.06398 0.00278 0.03190 0.00000 0.03213 2.09611 A36 2.02410 -0.01775 -0.07816 0.00000 -0.07952 1.94457 A37 1.61677 0.00420 0.04962 0.00000 0.04678 1.66355 A38 1.43304 0.02533 0.06193 0.00000 0.06038 1.49343 A39 1.97646 -0.00435 -0.00437 0.00000 -0.00392 1.97254 A40 2.01499 0.00977 0.04365 0.00000 0.03673 2.05172 A41 2.13079 -0.00257 -0.00999 0.00000 -0.00762 2.12317 A42 2.07159 -0.01547 -0.06747 0.00000 -0.07029 2.00130 A43 2.44758 -0.03210 -0.07558 0.00000 -0.07086 2.37672 A44 1.81555 -0.02287 -0.08677 0.00000 -0.08456 1.73099 A45 1.31440 0.03282 0.09784 0.00000 0.09697 1.41137 A46 1.95365 -0.01517 -0.05882 0.00000 -0.05905 1.89460 A47 1.96398 -0.01095 -0.04693 0.00000 -0.04537 1.91860 A48 1.97148 -0.01417 -0.03817 0.00000 -0.03492 1.93656 A49 1.97801 -0.01075 -0.03119 0.00000 -0.03007 1.94794 A50 2.12353 0.01990 0.07325 0.00000 0.07189 2.19542 D1 1.18460 -0.00770 -0.05168 0.00000 -0.04410 1.14050 D2 -1.16485 -0.02435 -0.16078 0.00000 -0.15756 -1.32241 D3 -1.53436 0.02720 0.17730 0.00000 0.17344 -1.36092 D4 2.39938 0.01054 0.06819 0.00000 0.05998 2.45936 D5 2.98378 0.00831 0.07702 0.00000 0.07796 3.06174 D6 0.63433 -0.00834 -0.03208 0.00000 -0.03550 0.59883 D7 -1.54145 0.02362 0.16628 0.00000 0.16338 -1.37807 D8 0.47735 0.01835 0.13137 0.00000 0.13064 0.60799 D9 2.64407 0.01909 0.12686 0.00000 0.12577 2.76984 D10 1.21652 -0.00784 -0.04785 0.00000 -0.05187 1.16464 D11 -3.04786 -0.01312 -0.08276 0.00000 -0.08461 -3.13248 D12 -0.88114 -0.01237 -0.08728 0.00000 -0.08949 -0.97063 D13 2.96670 0.00676 0.04280 0.00000 0.04097 3.00767 D14 -1.29768 0.00149 0.00789 0.00000 0.00823 -1.28945 D15 0.86904 0.00224 0.00338 0.00000 0.00336 0.87239 D16 0.81728 -0.01352 -0.09933 0.00000 -0.10208 0.71520 D17 -1.19571 -0.02246 -0.13332 0.00000 -0.13650 -1.33221 D18 3.02967 -0.01574 -0.08459 0.00000 -0.08498 2.94469 D19 -1.91768 0.02295 0.12835 0.00000 0.12299 -1.79469 D20 2.35252 0.01401 0.09436 0.00000 0.08857 2.44109 D21 0.29471 0.02073 0.14310 0.00000 0.14009 0.43480 D22 2.58534 0.00729 0.01541 0.00000 0.01142 2.59676 D23 0.57235 -0.00164 -0.01858 0.00000 -0.02300 0.54935 D24 -1.48546 0.00508 0.03015 0.00000 0.02852 -1.45693 D25 -2.44930 -0.00353 -0.04207 0.00000 -0.04962 -2.49892 D26 0.24440 0.00158 0.00686 0.00000 -0.00479 0.23961 D27 -0.16089 0.01138 0.07184 0.00000 0.07337 -0.08751 D28 2.53282 0.01649 0.12078 0.00000 0.11820 2.65102 D29 -1.82190 -0.00025 -0.01030 0.00000 -0.01277 -1.83467 D30 2.29605 0.00150 0.01058 0.00000 0.00742 2.30347 D31 0.23295 0.00288 0.01177 0.00000 0.00608 0.23903 D32 2.41170 -0.00045 -0.00823 0.00000 -0.00819 2.40351 D33 0.24646 0.00131 0.01266 0.00000 0.01200 0.25846 D34 -1.81664 0.00268 0.01384 0.00000 0.01067 -1.80598 D35 0.24634 -0.00067 -0.00646 0.00000 -0.00576 0.24058 D36 -1.91890 0.00109 0.01443 0.00000 0.01442 -1.90448 D37 2.30118 0.00247 0.01561 0.00000 0.01309 2.31427 D38 1.18529 -0.01790 -0.11542 0.00000 -0.11548 1.06980 D39 -1.49670 0.01311 0.10461 0.00000 0.09686 -1.39985 D40 3.03749 0.00455 0.04160 0.00000 0.04140 3.07889 D41 -3.06253 -0.01603 -0.11015 0.00000 -0.10853 3.11212 D42 0.53866 0.01498 0.10988 0.00000 0.10381 0.64247 D43 -1.21033 0.00642 0.04687 0.00000 0.04835 -1.16198 D44 -0.89758 -0.01820 -0.12976 0.00000 -0.12754 -1.02513 D45 2.70361 0.01281 0.09027 0.00000 0.08480 2.78841 D46 0.95462 0.00425 0.02726 0.00000 0.02934 0.98396 D47 -1.60838 0.02636 0.16115 0.00000 0.15992 -1.44846 D48 1.15588 -0.00456 -0.03678 0.00000 -0.04593 1.10995 D49 2.86011 0.00763 0.00196 0.00000 0.00001 2.86011 D50 1.06765 0.02927 0.18872 0.00000 0.19002 1.25767 D51 -2.45127 -0.00165 -0.00921 0.00000 -0.01584 -2.46711 D52 -0.74705 0.01053 0.02952 0.00000 0.03010 -0.71695 D53 0.87726 -0.00699 -0.04040 0.00000 -0.03728 0.83997 D54 2.70705 0.01240 0.01915 0.00000 0.02324 2.73029 D55 -1.23989 -0.01768 -0.13167 0.00000 -0.12836 -1.36825 D56 -1.84459 0.02543 0.16412 0.00000 0.16583 -1.67876 D57 -0.01479 0.04482 0.22368 0.00000 0.22636 0.21156 D58 2.32145 0.01474 0.07285 0.00000 0.07476 2.39621 D59 2.65077 0.00528 0.06537 0.00000 0.06512 2.71589 D60 -1.80262 0.02467 0.12493 0.00000 0.12565 -1.67698 D61 0.53362 -0.00541 -0.02590 0.00000 -0.02595 0.50767 D62 0.53449 -0.00737 -0.02744 0.00000 -0.02997 0.50453 D63 1.97458 0.02251 0.06186 0.00000 0.06171 2.03629 D64 -1.55426 -0.00401 -0.05486 0.00000 -0.05729 -1.61155 D65 -1.37417 -0.01794 -0.05140 0.00000 -0.05203 -1.42621 D66 0.06591 0.01195 0.03790 0.00000 0.03965 0.10556 D67 2.82026 -0.01458 -0.07882 0.00000 -0.07935 2.74090 D68 2.62860 -0.00681 0.01161 0.00000 0.01362 2.64222 D69 -2.21450 0.02307 0.10092 0.00000 0.10530 -2.10920 D70 0.53985 -0.00345 -0.01581 0.00000 -0.01370 0.52615 D71 -1.81417 -0.02597 -0.12564 0.00000 -0.12380 -1.93797 D72 -0.17787 -0.00103 -0.00117 0.00000 0.00078 -0.17709 D73 2.12577 -0.00038 -0.00016 0.00000 0.00087 2.12664 D74 1.55755 0.00397 0.03539 0.00000 0.04080 1.59835 D75 0.00135 -0.01140 -0.04119 0.00000 -0.03817 -0.03682 D76 -2.76688 0.01140 0.06067 0.00000 0.05998 -2.70691 D77 0.15238 -0.00481 -0.01783 0.00000 -0.01634 0.13604 D78 -1.75379 -0.00249 -0.01937 0.00000 -0.01531 -1.76910 D79 2.06427 -0.00371 -0.01007 0.00000 -0.01215 2.05212 D80 -0.05539 0.00576 0.02420 0.00000 0.02626 -0.02913 D81 1.82887 0.00293 0.00106 0.00000 0.00025 1.82912 D82 -1.95009 0.00431 0.03513 0.00000 0.03748 -1.91261 Item Value Threshold Converged? Maximum Force 0.119307 0.000450 NO RMS Force 0.020752 0.000300 NO Maximum Displacement 0.485374 0.001800 NO RMS Displacement 0.141488 0.001200 NO Predicted change in Energy=-2.723771D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.231441 1.073611 0.220384 2 6 0 -2.061849 0.442717 1.034887 3 6 0 -4.633349 0.318138 0.336141 4 6 0 -4.211440 -0.887064 -0.749425 5 6 0 -1.845452 -0.747721 0.476515 6 1 0 -4.820047 -0.119735 1.322949 7 1 0 -5.488312 0.952974 0.080083 8 1 0 -4.708952 -0.734983 -1.715090 9 1 0 -4.432931 -1.899818 -0.398752 10 1 0 -2.061610 0.598504 2.073092 11 1 0 -1.586413 -1.601661 1.004337 12 6 0 -2.618100 -0.606607 -0.801031 13 6 0 -1.947929 0.577096 -1.698843 14 6 0 -2.962258 1.721236 -1.204576 15 8 0 -0.767518 0.889301 -1.165853 16 8 0 -2.364987 2.919196 -0.413333 17 6 0 -0.102980 2.231229 -0.337692 18 1 0 -2.231209 -1.487173 -1.511831 19 1 0 -3.424507 2.124904 0.867647 20 1 0 -3.857313 1.942475 -1.737148 21 1 0 -1.859880 0.355306 -2.729388 22 1 0 0.485110 2.788947 -1.017732 23 1 0 0.184409 1.945942 0.637832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558650 0.000000 3 C 1.596711 2.667654 0.000000 4 C 2.396909 3.093998 1.675999 0.000000 5 C 2.303003 1.332573 2.987998 2.668378 0.000000 6 H 2.272310 2.829662 1.095619 2.292145 3.155793 7 H 2.264444 3.593419 1.095237 2.388352 4.039796 8 H 3.033169 3.994560 2.307017 1.096885 3.605958 9 H 3.266220 3.628336 2.345115 1.094396 2.964535 10 H 2.242044 1.049829 3.115999 3.846464 2.099549 11 H 3.236940 2.099155 3.662777 3.236833 1.036779 12 C 2.059759 2.186570 2.491896 1.618657 1.499674 13 C 2.361644 2.739401 3.379304 2.858083 2.549083 14 C 1.588202 2.731399 2.671149 2.927601 3.188898 15 O 2.833115 2.591908 4.186510 3.897369 2.557177 16 O 2.135070 2.884820 3.531668 4.243815 3.808941 17 C 3.382129 2.986623 4.963689 5.174235 3.545883 18 H 3.249408 3.199833 3.527666 2.205155 2.156181 19 H 1.249576 2.171303 2.237901 3.508010 3.301268 20 H 2.231271 3.627277 2.745765 3.017829 4.023064 21 H 3.331410 3.770702 4.134124 3.315655 3.390382 22 H 4.276454 4.025548 5.842644 5.970144 4.491359 23 H 3.550107 2.731852 5.094267 5.410535 3.376711 6 7 8 9 10 6 H 0.000000 7 H 1.772569 0.000000 8 H 3.101702 2.584424 0.000000 9 H 2.506553 3.079210 1.779263 0.000000 10 H 2.947466 3.979953 4.810087 4.239669 0.000000 11 H 3.571274 4.754495 4.230445 3.187510 2.491742 12 C 3.097888 3.383308 2.285530 2.264473 3.165843 13 C 4.226803 3.979972 3.056969 3.741734 3.773709 14 C 3.637161 2.936243 3.056890 3.990522 3.579777 15 O 4.861613 4.882859 4.298240 4.669356 3.500001 16 O 4.275172 3.723526 4.532303 5.243997 3.414668 17 C 5.525892 5.550700 5.648948 5.984794 3.509117 18 H 4.075285 4.370038 2.597368 2.501361 4.150963 19 H 2.682021 2.500594 4.061931 4.338096 2.374969 20 H 3.813628 2.634691 2.809725 4.109240 4.421395 21 H 5.040802 4.627727 3.214770 4.139812 4.812864 22 H 6.487211 6.344900 6.315272 6.823106 4.564758 23 H 5.457196 5.785917 6.055460 6.097886 2.986664 11 12 13 14 15 11 H 0.000000 12 C 2.305182 0.000000 13 C 3.490682 1.629830 0.000000 14 C 4.220650 2.387498 1.606928 0.000000 15 O 3.403705 2.407382 1.332262 2.347445 0.000000 16 O 4.801470 3.556074 2.704054 1.554962 2.690478 17 C 4.323501 3.820186 2.827141 3.031014 1.711207 18 H 2.599994 1.195959 2.091991 3.304955 2.812423 19 H 4.157470 3.300898 3.341087 2.161187 3.566711 20 H 5.023308 2.984926 2.347653 1.064755 3.313969 21 H 4.224358 2.284455 1.057812 2.325092 1.980668 22 H 5.259031 4.605068 3.357957 3.613760 2.280278 23 H 3.981912 4.054613 3.446833 3.653283 2.296941 16 17 18 19 20 16 O 0.000000 17 C 2.365523 0.000000 18 H 4.543203 4.442350 0.000000 19 H 1.842388 3.535065 4.486979 0.000000 20 H 2.221150 4.017072 3.802298 2.646802 0.000000 21 H 3.491816 3.510839 2.239433 4.303277 2.737405 22 H 2.916387 1.057995 5.089963 4.390980 4.482266 23 H 2.924311 1.056234 4.716200 3.620651 4.687863 21 22 23 21 H 0.000000 22 H 3.788317 0.000000 23 H 4.248224 1.882013 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 0.486778 0.784413 -0.505707 2 6 0 0.039397 -0.363777 -1.460117 3 6 0 2.062247 1.028938 -0.418577 4 6 0 2.327528 -0.259545 0.619887 5 6 0 0.520055 -1.481423 -0.916439 6 1 0 2.589547 0.858694 -1.363750 7 1 0 2.324587 2.029999 -0.059970 8 1 0 2.515028 0.093796 1.641235 9 1 0 3.153786 -0.911128 0.319156 10 1 0 0.067516 -0.168722 -2.491283 11 1 0 0.892134 -2.281925 -1.460189 12 6 0 0.894663 -0.993373 0.451222 13 6 0 -0.453164 -0.511404 1.230590 14 6 0 -0.283562 1.042727 0.858931 15 8 0 -1.510390 -0.932721 0.537994 16 8 0 -1.383683 1.695045 -0.025446 17 6 0 -2.746003 -0.203279 -0.394425 18 1 0 1.036107 -1.976248 1.117757 19 1 0 0.081991 1.783122 -1.138296 20 1 0 0.227066 1.718875 1.503746 21 1 0 -0.510315 -0.811472 2.243338 22 1 0 -3.626279 -0.156814 0.190647 23 1 0 -2.686215 -0.536420 -1.394961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9023646 1.1221611 1.0042097 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 381.2371218905 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999351 -0.023583 0.027043 0.003079 Ang= -4.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.305849885743 A.U. after 18 cycles NFock= 17 Conv=0.91D-08 -V/T= 1.0083 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 -0.060236007 0.092271304 0.077322009 2 6 -0.061812866 -0.005120116 0.002259220 3 6 0.053354808 -0.037919136 -0.041585017 4 6 0.021172474 0.059966357 0.036978155 5 6 -0.032723135 0.010908326 -0.001888033 6 1 0.003104079 0.001941314 -0.003512743 7 1 0.006685506 -0.006050173 -0.005497816 8 1 0.005431174 0.001737716 0.004411601 9 1 0.002902409 0.006510323 0.002577238 10 1 0.016451328 0.019605744 0.011879764 11 1 0.020066271 -0.020249551 -0.006291100 12 6 0.031848727 -0.116320161 -0.099026427 13 6 -0.077937865 0.045810462 0.045261438 14 6 0.043200027 0.021153455 0.101531962 15 8 0.122679543 0.061027667 0.047363321 16 8 0.058003842 -0.057149276 -0.079555470 17 6 -0.121457673 -0.063099175 -0.063757854 18 1 -0.013125881 0.011272396 0.018086900 19 1 0.000200598 -0.035206432 -0.015150503 20 1 0.004260474 0.010920743 -0.010701820 21 1 0.001037205 -0.001182190 -0.017636326 22 1 -0.009717095 0.003467219 -0.007911396 23 1 -0.013387947 -0.004296814 0.004842898 ------------------------------------------------------------------- Cartesian Forces: Max 0.122679543 RMS 0.045605330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114859647 RMS 0.019263993 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.531 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.52584. Iteration 1 RMS(Cart)= 0.06917577 RMS(Int)= 0.00644046 Iteration 2 RMS(Cart)= 0.00730793 RMS(Int)= 0.00224012 Iteration 3 RMS(Cart)= 0.00001933 RMS(Int)= 0.00224003 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00224003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94542 -0.01355 0.00806 0.00000 0.01034 2.95576 R2 3.01735 -0.04188 0.02649 0.00000 0.02640 3.04375 R3 3.00127 0.01478 0.00712 0.00000 0.00798 3.00925 R4 2.36136 -0.03750 0.09438 0.00000 0.09438 2.45573 R5 2.51820 0.05038 -0.11384 0.00000 -0.11076 2.40743 R6 1.98389 0.01466 -0.01953 0.00000 -0.01953 1.96436 R7 3.16718 -0.03269 0.05878 0.00000 0.05555 3.22273 R8 2.07042 -0.00447 -0.00053 0.00000 -0.00053 2.06989 R9 2.06970 -0.00744 -0.00010 0.00000 -0.00010 2.06959 R10 2.07281 -0.00611 -0.00097 0.00000 -0.00097 2.07184 R11 2.06811 -0.00579 -0.00099 0.00000 -0.00099 2.06712 R12 3.05882 -0.04280 0.05744 0.00000 0.05587 3.11469 R13 1.95923 0.01849 -0.01587 0.00000 -0.01587 1.94335 R14 2.83397 -0.00336 -0.03846 0.00000 -0.03954 2.79443 R15 3.07993 -0.00478 -0.05781 0.00000 -0.05889 3.02104 R16 2.26004 -0.02330 0.06620 0.00000 0.06620 2.32623 R17 3.03665 0.00364 0.01387 0.00000 0.01635 3.05300 R18 2.51761 0.04065 -0.23113 0.00000 -0.23064 2.28697 R19 1.99897 0.01752 -0.00641 0.00000 -0.00641 1.99257 R20 2.93845 -0.08600 -0.26411 0.00000 -0.26378 2.67467 R21 2.01210 0.00404 -0.00276 0.00000 -0.00276 2.00934 R22 3.23371 -0.11486 -0.21273 0.00000 -0.21309 3.02062 R23 4.47019 -0.07787 -0.17211 0.00000 -0.17289 4.29730 R24 1.99932 0.00151 -0.00631 0.00000 -0.00631 1.99301 R25 1.99599 0.00199 -0.00723 0.00000 -0.00723 1.98876 A1 2.01467 -0.01166 -0.02615 0.00000 -0.03007 1.98459 A2 2.10218 0.01013 -0.02853 0.00000 -0.03793 2.06426 A3 1.75768 0.00251 0.04207 0.00000 0.04551 1.80319 A4 1.98974 -0.01212 -0.00036 0.00000 -0.00670 1.98303 A5 1.79759 0.01165 0.04131 0.00000 0.04009 1.83768 A6 1.71921 0.00863 0.02485 0.00000 0.02640 1.74561 A7 1.83847 0.00151 0.07097 0.00000 0.07370 1.91217 A8 2.04529 -0.00051 -0.00804 0.00000 -0.01180 2.03349 A9 2.14946 0.00807 -0.00324 0.00000 -0.00998 2.13948 A10 1.64311 0.01295 0.00897 0.00000 0.00964 1.65275 A11 1.98669 -0.00269 -0.00130 0.00000 -0.00261 1.98408 A12 1.97597 -0.00507 -0.00590 0.00000 -0.00531 1.97066 A13 1.91653 -0.00282 -0.01907 0.00000 -0.01805 1.89848 A14 2.05092 -0.00736 0.01476 0.00000 0.01344 2.06436 A15 1.88516 0.00489 0.00248 0.00000 0.00273 1.88789 A16 1.93515 -0.00796 -0.01417 0.00000 -0.01340 1.92176 A17 1.98992 -0.00365 -0.00803 0.00000 -0.00858 1.98134 A18 1.71515 0.01809 0.03976 0.00000 0.03957 1.75473 A19 1.89505 0.00574 0.00526 0.00000 0.00466 1.89971 A20 1.97619 -0.00498 -0.00492 0.00000 -0.00582 1.97037 A21 1.94957 -0.00726 -0.01655 0.00000 -0.01533 1.93423 A22 2.16886 0.00475 -0.03201 0.00000 -0.03200 2.13686 A23 1.76117 0.00057 0.04658 0.00000 0.04812 1.80929 A24 2.26519 -0.00451 -0.00469 0.00000 -0.00702 2.25817 A25 2.05295 -0.01560 -0.01548 0.00000 -0.02382 2.02913 A26 2.15096 -0.01727 -0.04340 0.00000 -0.04588 2.10508 A27 1.78218 0.00761 0.04926 0.00000 0.05017 1.83236 A28 1.90261 0.01887 0.00604 0.00000 -0.00217 1.90044 A29 1.84455 0.00887 0.04719 0.00000 0.04793 1.89248 A30 1.64519 0.00736 0.00412 0.00000 0.00711 1.65230 A31 1.65903 0.01123 0.05761 0.00000 0.05841 1.71744 A32 1.89035 0.01325 -0.00674 0.00000 -0.01138 1.87896 A33 2.00271 -0.01398 -0.01844 0.00000 -0.02337 1.97934 A34 1.84353 0.00552 0.01109 0.00000 0.01105 1.85458 A35 2.09611 -0.00161 0.01689 0.00000 0.01715 2.11326 A36 1.94457 -0.00921 -0.04182 0.00000 -0.04265 1.90193 A37 1.66355 0.00611 0.02460 0.00000 0.02378 1.68733 A38 1.49343 0.03005 0.03175 0.00000 0.03054 1.52397 A39 1.97254 -0.00620 -0.00206 0.00000 -0.00185 1.97069 A40 2.05172 0.00163 0.01931 0.00000 0.01570 2.06741 A41 2.12317 -0.00851 -0.00401 0.00000 -0.00298 2.12020 A42 2.00130 -0.00604 -0.03696 0.00000 -0.03800 1.96330 A43 2.37672 -0.04457 -0.03726 0.00000 -0.03531 2.34141 A44 1.73099 -0.00188 -0.04447 0.00000 -0.04346 1.68753 A45 1.41137 0.03847 0.05099 0.00000 0.05117 1.46254 A46 1.89460 -0.01139 -0.03105 0.00000 -0.03136 1.86324 A47 1.91860 -0.00593 -0.02386 0.00000 -0.02302 1.89558 A48 1.93656 -0.01536 -0.01836 0.00000 -0.01675 1.91981 A49 1.94794 -0.01049 -0.01581 0.00000 -0.01544 1.93250 A50 2.19542 0.01350 0.03780 0.00000 0.03715 2.23257 D1 1.14050 -0.00672 -0.02319 0.00000 -0.01926 1.12124 D2 -1.32241 -0.02046 -0.08285 0.00000 -0.08138 -1.40379 D3 -1.36092 0.01995 0.09120 0.00000 0.08855 -1.27237 D4 2.45936 0.00620 0.03154 0.00000 0.02643 2.48579 D5 3.06174 0.00398 0.04099 0.00000 0.04174 3.10347 D6 0.59883 -0.00977 -0.01867 0.00000 -0.02038 0.57844 D7 -1.37807 0.00603 0.08591 0.00000 0.08450 -1.29357 D8 0.60799 0.00878 0.06870 0.00000 0.06839 0.67638 D9 2.76984 0.00910 0.06613 0.00000 0.06566 2.83550 D10 1.16464 -0.01065 -0.02728 0.00000 -0.02920 1.13544 D11 -3.13248 -0.00790 -0.04449 0.00000 -0.04531 3.10540 D12 -0.97063 -0.00758 -0.04705 0.00000 -0.04804 -1.01867 D13 3.00767 0.00103 0.02154 0.00000 0.02045 3.02812 D14 -1.28945 0.00378 0.00433 0.00000 0.00434 -1.28511 D15 0.87239 0.00410 0.00177 0.00000 0.00161 0.87401 D16 0.71520 -0.00142 -0.05368 0.00000 -0.05423 0.66098 D17 -1.33221 -0.00475 -0.07178 0.00000 -0.07229 -1.40450 D18 2.94469 -0.01046 -0.04468 0.00000 -0.04386 2.90083 D19 -1.79469 0.02488 0.06467 0.00000 0.06142 -1.73327 D20 2.44109 0.02155 0.04657 0.00000 0.04336 2.48444 D21 0.43480 0.01585 0.07367 0.00000 0.07179 0.50659 D22 2.59676 0.01087 0.00601 0.00000 0.00386 2.60062 D23 0.54935 0.00753 -0.01210 0.00000 -0.01421 0.53515 D24 -1.45693 0.00183 0.01500 0.00000 0.01422 -1.44271 D25 -2.49892 -0.00187 -0.02609 0.00000 -0.03034 -2.52926 D26 0.23961 -0.00158 -0.00252 0.00000 -0.00863 0.23098 D27 -0.08751 0.00844 0.03858 0.00000 0.03862 -0.04889 D28 2.65102 0.00872 0.06215 0.00000 0.06032 2.71134 D29 -1.83467 0.00130 -0.00671 0.00000 -0.00781 -1.84248 D30 2.30347 0.00260 0.00390 0.00000 0.00251 2.30597 D31 0.23903 0.00199 0.00320 0.00000 0.00081 0.23984 D32 2.40351 -0.00072 -0.00431 0.00000 -0.00433 2.39918 D33 0.25846 0.00058 0.00631 0.00000 0.00599 0.26445 D34 -1.80598 -0.00004 0.00561 0.00000 0.00429 -1.80169 D35 0.24058 0.00079 -0.00303 0.00000 -0.00277 0.23781 D36 -1.90448 0.00209 0.00758 0.00000 0.00755 -1.89692 D37 2.31427 0.00147 0.00688 0.00000 0.00585 2.32012 D38 1.06980 -0.00466 -0.06073 0.00000 -0.06035 1.00945 D39 -1.39985 0.01210 0.05093 0.00000 0.04710 -1.35275 D40 3.07889 0.00386 0.02177 0.00000 0.02154 3.10043 D41 3.11212 -0.00569 -0.05707 0.00000 -0.05595 3.05617 D42 0.64247 0.01107 0.05459 0.00000 0.05150 0.69397 D43 -1.16198 0.00284 0.02542 0.00000 0.02595 -1.13603 D44 -1.02513 -0.00742 -0.06707 0.00000 -0.06569 -1.09082 D45 2.78841 0.00933 0.04459 0.00000 0.04176 2.83017 D46 0.98396 0.00110 0.01543 0.00000 0.01620 1.00016 D47 -1.44846 0.01945 0.08409 0.00000 0.08241 -1.36604 D48 1.10995 -0.00620 -0.02415 0.00000 -0.02801 1.08194 D49 2.86011 0.01211 0.00000 0.00000 -0.00121 2.85891 D50 1.25767 0.02302 0.09992 0.00000 0.09935 1.35702 D51 -2.46711 -0.00263 -0.00833 0.00000 -0.01107 -2.47819 D52 -0.71695 0.01568 0.01583 0.00000 0.01573 -0.70122 D53 0.83997 -0.01014 -0.01961 0.00000 -0.01808 0.82190 D54 2.73029 0.00271 0.01222 0.00000 0.01362 2.74391 D55 -1.36825 -0.00909 -0.06750 0.00000 -0.06554 -1.43379 D56 -1.67876 0.01553 0.08720 0.00000 0.08813 -1.59062 D57 0.21156 0.02838 0.11903 0.00000 0.11983 0.33139 D58 2.39621 0.01658 0.03931 0.00000 0.04067 2.43688 D59 2.71589 -0.00047 0.03424 0.00000 0.03415 2.75004 D60 -1.67698 0.01238 0.06607 0.00000 0.06585 -1.61113 D61 0.50767 0.00057 -0.01365 0.00000 -0.01331 0.49436 D62 0.50453 -0.00259 -0.01576 0.00000 -0.01620 0.48833 D63 2.03629 0.03466 0.03245 0.00000 0.03267 2.06895 D64 -1.61155 0.00465 -0.03012 0.00000 -0.03104 -1.64259 D65 -1.42621 -0.02143 -0.02736 0.00000 -0.02716 -1.45337 D66 0.10556 0.01581 0.02085 0.00000 0.02170 0.12726 D67 2.74090 -0.01420 -0.04173 0.00000 -0.04201 2.69890 D68 2.64222 -0.01246 0.00716 0.00000 0.00880 2.65102 D69 -2.10920 0.02478 0.05537 0.00000 0.05766 -2.05154 D70 0.52615 -0.00523 -0.00720 0.00000 -0.00605 0.52010 D71 -1.93797 -0.02033 -0.06510 0.00000 -0.06387 -2.00184 D72 -0.17709 -0.00109 0.00041 0.00000 0.00139 -0.17571 D73 2.12664 -0.00559 0.00046 0.00000 0.00119 2.12783 D74 1.59835 0.00735 0.02146 0.00000 0.02454 1.62290 D75 -0.03682 -0.01503 -0.02007 0.00000 -0.01828 -0.05510 D76 -2.70691 0.01383 0.03154 0.00000 0.03158 -2.67533 D77 0.13604 -0.00644 -0.00859 0.00000 -0.00777 0.12827 D78 -1.76910 -0.00235 -0.00805 0.00000 -0.00604 -1.77514 D79 2.05212 -0.00477 -0.00639 0.00000 -0.00720 2.04492 D80 -0.02913 0.00730 0.01381 0.00000 0.01506 -0.01407 D81 1.82912 0.00945 0.00013 0.00000 0.00001 1.82912 D82 -1.91261 -0.00077 0.01971 0.00000 0.02088 -1.89173 Item Value Threshold Converged? Maximum Force 0.114860 0.000450 NO RMS Force 0.019264 0.000300 NO Maximum Displacement 0.262286 0.001800 NO RMS Displacement 0.073791 0.001200 NO Predicted change in Energy=-5.783559D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.245588 1.131990 0.281198 2 6 0 -2.089099 0.415309 1.052805 3 6 0 -4.647126 0.339989 0.333381 4 6 0 -4.164113 -0.871103 -0.765861 5 6 0 -1.831230 -0.700415 0.494565 6 1 0 -4.853302 -0.125905 1.303021 7 1 0 -5.502921 0.969896 0.068323 8 1 0 -4.643289 -0.709973 -1.738720 9 1 0 -4.389702 -1.885594 -0.424580 10 1 0 -2.070918 0.542587 2.084318 11 1 0 -1.548392 -1.532219 1.029043 12 6 0 -2.536556 -0.613478 -0.802224 13 6 0 -1.922818 0.598528 -1.644900 14 6 0 -2.922821 1.764438 -1.144163 15 8 0 -0.837595 0.858699 -1.176696 16 8 0 -2.375129 2.872438 -0.454484 17 6 0 -0.227502 2.125776 -0.416874 18 1 0 -2.092413 -1.487858 -1.546224 19 1 0 -3.438734 2.216216 0.971053 20 1 0 -3.797943 2.018527 -1.692069 21 1 0 -1.810483 0.381086 -2.670525 22 1 0 0.350562 2.654456 -1.123017 23 1 0 0.048153 1.833421 0.555803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564121 0.000000 3 C 1.610683 2.658336 0.000000 4 C 2.439755 3.044354 1.705397 0.000000 5 C 2.324574 1.273958 3.006275 2.657095 0.000000 6 H 2.282798 2.827780 1.095339 2.304468 3.180657 7 H 2.273136 3.595964 1.095182 2.424365 4.056222 8 H 3.070255 3.947501 2.322937 1.096370 3.591006 9 H 3.303473 3.573458 2.365162 1.093872 2.965679 10 H 2.231252 1.039495 3.121486 3.808347 2.032196 11 H 3.246191 2.021335 3.686633 3.240487 1.028379 12 C 2.173291 2.167892 2.579381 1.648222 1.478751 13 C 2.396698 2.709028 3.376729 2.820626 2.504586 14 C 1.592427 2.709596 2.680564 2.937685 3.154758 15 O 2.828175 2.594905 4.130608 3.771833 2.492240 16 O 2.080405 2.896759 3.492278 4.160712 3.736549 17 C 3.253269 2.924243 4.825453 4.959837 3.374910 18 H 3.396011 3.221336 3.660669 2.298107 2.202975 19 H 1.299519 2.251991 2.321006 3.615879 3.364200 20 H 2.232672 3.608987 2.764245 3.056453 4.005243 21 H 3.366906 3.733897 4.131789 3.276476 3.344827 22 H 4.149942 3.962313 5.696906 5.739287 4.316474 23 H 3.378778 2.612642 4.932085 5.177300 3.155338 6 7 8 9 10 6 H 0.000000 7 H 1.774053 0.000000 8 H 3.104421 2.612725 0.000000 9 H 2.509190 3.104196 1.781392 0.000000 10 H 2.966305 4.003183 4.775104 4.191347 0.000000 11 H 3.602112 4.777224 4.232610 3.211065 2.385678 12 C 3.168138 3.473363 2.307523 2.279264 3.144111 13 C 4.219334 3.986250 3.020255 3.707501 3.732578 14 C 3.645389 2.959449 3.071843 3.999034 3.555524 15 O 4.821239 4.829877 4.154505 4.551295 3.500747 16 O 4.268516 3.698119 4.430291 5.167037 3.459229 17 C 5.424586 5.422317 5.411832 5.780576 3.487210 18 H 4.194713 4.503208 2.673785 2.587241 4.159808 19 H 2.756218 2.574705 4.166102 4.435874 2.431319 20 H 3.831832 2.665626 2.856834 4.147152 4.407052 21 H 5.030393 4.634877 3.175446 4.102984 4.764708 22 H 6.379362 6.206473 6.052852 6.600755 4.539885 23 H 5.331187 5.638949 5.808900 5.872545 2.914288 11 12 13 14 15 11 H 0.000000 12 C 2.274663 0.000000 13 C 3.439513 1.598667 0.000000 14 C 4.180889 2.433230 1.615578 0.000000 15 O 3.329715 2.279035 1.210212 2.273674 0.000000 16 O 4.720736 3.506935 2.606213 1.415375 2.634530 17 C 4.149259 3.603295 2.591261 2.815006 1.598446 18 H 2.632475 1.230991 2.095591 3.380630 2.686530 19 H 4.198514 3.459133 3.429013 2.223602 3.636152 20 H 5.007267 3.051290 2.352598 1.063296 3.220942 21 H 4.173276 2.237607 1.054422 2.341098 1.845576 22 H 5.075986 4.372385 3.109254 3.392288 2.153913 23 H 3.755056 3.809498 3.201997 3.423643 2.176278 16 17 18 19 20 16 O 0.000000 17 C 2.274031 0.000000 18 H 4.503776 4.220388 0.000000 19 H 1.895795 3.499504 4.676475 0.000000 20 H 2.070067 3.792845 3.901902 2.694499 0.000000 21 H 3.381789 3.260171 2.199201 4.390898 2.754739 22 H 2.814932 1.054656 4.827628 4.351545 4.235365 23 H 2.823567 1.052405 4.475649 3.532329 4.458659 21 22 23 21 H 0.000000 22 H 3.497586 0.000000 23 H 3.996623 1.893142 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 0.489830 0.852301 -0.525352 2 6 0 0.121157 -0.332340 -1.477812 3 6 0 2.075067 1.045159 -0.315280 4 6 0 2.247587 -0.313643 0.700727 5 6 0 0.496841 -1.432054 -0.955834 6 1 0 2.662492 0.881808 -1.225233 7 1 0 2.335144 2.030080 0.086856 8 1 0 2.381854 0.007659 1.740325 9 1 0 3.081291 -0.964459 0.421564 10 1 0 0.187916 -0.145358 -2.498170 11 1 0 0.850004 -2.217266 -1.518223 12 6 0 0.804457 -1.067310 0.443822 13 6 0 -0.529327 -0.532484 1.144333 14 6 0 -0.358024 1.038735 0.809643 15 8 0 -1.469301 -0.918444 0.486993 16 8 0 -1.344773 1.670592 0.015684 17 6 0 -2.589302 -0.188994 -0.389666 18 1 0 0.861266 -2.099865 1.111609 19 1 0 0.101836 1.900814 -1.187794 20 1 0 0.097969 1.706917 1.499717 21 1 0 -0.644514 -0.868128 2.137249 22 1 0 -3.467476 -0.169559 0.194056 23 1 0 -2.484902 -0.496038 -1.390856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9117998 1.1837233 1.0455738 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 385.3857374207 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 -0.014014 0.015021 0.003573 Ang= -2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.266832594009 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 1.0072 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 -0.064446459 0.068117527 0.078421346 2 6 -0.082495515 0.083876486 0.040830606 3 6 0.066497958 -0.035953496 -0.042055795 4 6 0.026941134 0.060129359 0.038240235 5 6 -0.011813347 -0.068402227 -0.036913842 6 1 0.003414642 0.002416625 -0.003939112 7 1 0.008007716 -0.007381834 -0.006678463 8 1 0.006410810 0.002043325 0.005248665 9 1 0.002717434 0.007618757 0.002992959 10 1 0.014111293 0.022642649 0.022716757 11 1 0.024184750 -0.030197812 -0.002945398 12 6 -0.001465182 -0.113766235 -0.102148160 13 6 -0.183100562 -0.000074687 -0.020771297 14 6 0.005301399 0.004863444 0.084330404 15 8 0.251690838 0.108127364 0.105153163 16 8 0.088911314 -0.018087756 -0.059877208 17 6 -0.110438744 -0.061785970 -0.058935165 18 1 -0.022320627 0.019612148 0.029876346 19 1 0.003647013 -0.053917722 -0.027318219 20 1 -0.001182471 0.003530312 -0.016452970 21 1 -0.010813016 -0.002677358 -0.033503564 22 1 -0.004990405 0.008753952 -0.005218401 23 1 -0.008769974 0.000513149 0.008947113 ------------------------------------------------------------------- Cartesian Forces: Max 0.251690838 RMS 0.059241257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.197069024 RMS 0.026587700 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 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00311 0.00452 0.00723 0.00792 Eigenvalues --- 0.01485 0.02459 0.02601 0.02949 0.03025 Eigenvalues --- 0.03254 0.03804 0.03974 0.04540 0.04769 Eigenvalues --- 0.04955 0.05278 0.05488 0.05539 0.05814 Eigenvalues --- 0.06027 0.06185 0.06276 0.06478 0.06854 Eigenvalues --- 0.07133 0.07646 0.08227 0.08789 0.09089 Eigenvalues --- 0.09554 0.09926 0.10676 0.11456 0.11907 Eigenvalues --- 0.12352 0.13679 0.15222 0.15484 0.16182 Eigenvalues --- 0.17831 0.19303 0.22118 0.23353 0.23804 Eigenvalues --- 0.24853 0.25647 0.26413 0.27168 0.29859 Eigenvalues --- 0.33816 0.34053 0.34086 0.34182 0.34261 Eigenvalues --- 0.35207 0.36916 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37571 0.56173 RFO step: Lambda=-2.22071774D-01 EMin= 2.39017316D-03 Quartic linear search produced a step of -0.08222. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.06111798 RMS(Int)= 0.00606002 Iteration 2 RMS(Cart)= 0.00631779 RMS(Int)= 0.00066444 Iteration 3 RMS(Cart)= 0.00004677 RMS(Int)= 0.00066310 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00066310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95576 -0.02242 -0.00085 -0.02696 -0.02799 2.92777 R2 3.04375 -0.04912 -0.00217 -0.06525 -0.06733 2.97642 R3 3.00925 0.02590 -0.00066 0.02778 0.02710 3.03635 R4 2.45573 -0.06003 -0.00776 -0.06146 -0.06923 2.38651 R5 2.40743 0.12697 0.00911 0.12811 0.13722 2.54465 R6 1.96436 0.02556 0.00161 0.02521 0.02682 1.99118 R7 3.22273 -0.03848 -0.00457 -0.05270 -0.05667 3.16606 R8 2.06989 -0.00516 0.00004 -0.00612 -0.00608 2.06381 R9 2.06959 -0.00889 0.00001 -0.01036 -0.01035 2.05924 R10 2.07184 -0.00716 0.00008 -0.00846 -0.00838 2.06346 R11 2.06712 -0.00669 0.00008 -0.00792 -0.00784 2.05928 R12 3.11469 -0.05539 -0.00459 -0.06666 -0.07117 3.04352 R13 1.94335 0.02955 0.00131 0.02883 0.03013 1.97349 R14 2.79443 0.00778 0.00325 0.00830 0.01163 2.80606 R15 3.02104 0.02005 0.00484 0.00946 0.01392 3.03496 R16 2.32623 -0.04004 -0.00544 -0.03998 -0.04542 2.28081 R17 3.05300 0.00585 -0.00134 -0.00779 -0.01110 3.04190 R18 2.28697 0.19707 0.01896 0.20126 0.21919 2.50616 R19 1.99257 0.03199 0.00053 0.02912 0.02965 2.02222 R20 2.67467 -0.02336 0.02169 -0.14806 -0.12659 2.54808 R21 2.00934 0.01029 0.00023 0.00826 0.00848 2.01782 R22 3.02062 -0.10134 0.01752 -0.27317 -0.25521 2.76542 R23 4.29730 -0.05998 0.01422 -0.19348 -0.17754 4.11976 R24 1.99301 0.00515 0.00052 0.00401 0.00453 1.99754 R25 1.98876 0.00583 0.00059 0.00474 0.00534 1.99410 A1 1.98459 -0.00988 0.00247 -0.02871 -0.02639 1.95820 A2 2.06426 0.02011 0.00312 0.01674 0.01934 2.08359 A3 1.80319 -0.00588 -0.00374 0.00513 0.00118 1.80437 A4 1.98303 -0.02226 0.00055 -0.02855 -0.02798 1.95505 A5 1.83768 0.01493 -0.00330 0.02842 0.02566 1.86334 A6 1.74561 0.00843 -0.00217 0.02394 0.02169 1.76729 A7 1.91217 -0.01081 -0.00606 0.00310 -0.00346 1.90871 A8 2.03349 0.00226 0.00097 0.00287 0.00390 2.03738 A9 2.13948 0.01455 0.00082 0.02366 0.02432 2.16380 A10 1.65275 0.01990 -0.00079 0.03473 0.03462 1.68737 A11 1.98408 -0.00413 0.00021 -0.00680 -0.00689 1.97718 A12 1.97066 -0.00710 0.00044 -0.01142 -0.01091 1.95975 A13 1.89848 -0.00100 0.00148 -0.00482 -0.00346 1.89502 A14 2.06436 -0.01396 -0.00111 -0.02109 -0.02246 2.04191 A15 1.88789 0.00644 -0.00022 0.00984 0.00960 1.89749 A16 1.92176 -0.01068 0.00110 -0.01443 -0.01341 1.90835 A17 1.98134 -0.00213 0.00071 -0.00744 -0.00691 1.97443 A18 1.75473 0.01986 -0.00325 0.03523 0.03262 1.78735 A19 1.89971 0.00628 -0.00038 0.01001 0.00962 1.90933 A20 1.97037 -0.00575 0.00048 -0.01082 -0.01050 1.95988 A21 1.93423 -0.00756 0.00126 -0.01245 -0.01132 1.92291 A22 2.13686 0.01403 0.00263 0.01328 0.01604 2.15290 A23 1.80929 -0.00835 -0.00396 0.00660 0.00264 1.81193 A24 2.25817 -0.00537 0.00058 -0.01557 -0.01517 2.24300 A25 2.02913 -0.01600 0.00196 -0.03202 -0.02984 1.99929 A26 2.10508 -0.02408 0.00377 -0.04183 -0.03798 2.06709 A27 1.83236 0.00876 -0.00413 0.01641 0.01300 1.84536 A28 1.90044 0.02562 0.00018 0.03083 0.02973 1.93017 A29 1.89248 0.00273 -0.00394 0.02184 0.01733 1.90981 A30 1.65230 0.00989 -0.00058 0.02421 0.02342 1.67572 A31 1.71744 0.00930 -0.00480 0.02726 0.02249 1.73993 A32 1.87896 0.02525 0.00094 0.04395 0.04564 1.92460 A33 1.97934 -0.01719 0.00192 -0.03201 -0.02958 1.94976 A34 1.85458 -0.01074 -0.00091 -0.01188 -0.01495 1.83963 A35 2.11326 -0.00304 -0.00141 -0.00491 -0.00608 2.10718 A36 1.90193 0.00089 0.00351 -0.01221 -0.00832 1.89361 A37 1.68733 0.00930 -0.00196 0.02543 0.02387 1.71120 A38 1.52397 0.03397 -0.00251 0.07892 0.07711 1.60108 A39 1.97069 -0.00923 0.00015 -0.01682 -0.01714 1.95355 A40 2.06741 -0.00589 -0.00129 -0.01450 -0.01912 2.04829 A41 2.12020 -0.01326 0.00024 -0.02502 -0.02483 2.09536 A42 1.96330 0.00255 0.00312 -0.00446 -0.00164 1.96166 A43 2.34141 -0.05027 0.00290 -0.08324 -0.08129 2.26012 A44 1.68753 0.02398 0.00357 0.02629 0.03188 1.71941 A45 1.46254 0.04184 -0.00421 0.08047 0.07986 1.54239 A46 1.86324 -0.00739 0.00258 -0.01697 -0.01501 1.84823 A47 1.89558 -0.00197 0.00189 -0.00460 -0.00247 1.89311 A48 1.91981 -0.01664 0.00138 -0.03168 -0.03063 1.88918 A49 1.93250 -0.01001 0.00127 -0.02244 -0.02275 1.90975 A50 2.23257 0.00814 -0.00305 0.02016 0.01660 2.24917 D1 1.12124 -0.00646 0.00158 -0.00888 -0.00803 1.11321 D2 -1.40379 -0.01983 0.00669 -0.05778 -0.05152 -1.45531 D3 -1.27237 0.01856 -0.00728 0.05459 0.04724 -1.22513 D4 2.48579 0.00519 -0.00217 0.00569 0.00374 2.48953 D5 3.10347 0.00331 -0.00343 0.01476 0.01095 3.11442 D6 0.57844 -0.01006 0.00168 -0.03414 -0.03255 0.54589 D7 -1.29357 -0.00584 -0.00695 0.01065 0.00311 -1.29046 D8 0.67638 0.00207 -0.00562 0.02110 0.01502 0.69140 D9 2.83550 0.00172 -0.00540 0.01973 0.01378 2.84928 D10 1.13544 -0.01138 0.00240 -0.02989 -0.02715 1.10830 D11 3.10540 -0.00347 0.00373 -0.01944 -0.01524 3.09016 D12 -1.01867 -0.00382 0.00395 -0.02081 -0.01648 -1.03515 D13 3.02812 -0.00290 -0.00168 0.00153 -0.00028 3.02784 D14 -1.28511 0.00501 -0.00036 0.01197 0.01163 -1.27348 D15 0.87401 0.00466 -0.00013 0.01061 0.01039 0.88440 D16 0.66098 0.00689 0.00446 -0.00261 0.00152 0.66250 D17 -1.40450 0.00906 0.00594 0.00324 0.00847 -1.39603 D18 2.90083 -0.00746 0.00361 -0.02441 -0.02132 2.87951 D19 -1.73327 0.02688 -0.00505 0.06090 0.05610 -1.67717 D20 2.48444 0.02905 -0.00357 0.06674 0.06305 2.54749 D21 0.50659 0.01253 -0.00590 0.03910 0.03325 0.53984 D22 2.60062 0.01324 -0.00032 0.02565 0.02562 2.62624 D23 0.53515 0.01542 0.00117 0.03149 0.03257 0.56772 D24 -1.44271 -0.00111 -0.00117 0.00385 0.00278 -1.43993 D25 -2.52926 -0.00201 0.00249 -0.02019 -0.01810 -2.54736 D26 0.23098 -0.00353 0.00071 -0.01462 -0.01431 0.21667 D27 -0.04889 0.00631 -0.00318 0.02284 0.01954 -0.02936 D28 2.71134 0.00479 -0.00496 0.02840 0.02333 2.73467 D29 -1.84248 0.00256 0.00064 0.00252 0.00318 -1.83930 D30 2.30597 0.00388 -0.00021 0.00555 0.00542 2.31139 D31 0.23984 0.00191 -0.00007 0.00257 0.00244 0.24228 D32 2.39918 -0.00110 0.00036 -0.00349 -0.00322 2.39596 D33 0.26445 0.00022 -0.00049 -0.00047 -0.00098 0.26347 D34 -1.80169 -0.00174 -0.00035 -0.00345 -0.00396 -1.80565 D35 0.23781 0.00169 0.00023 0.00347 0.00364 0.24145 D36 -1.89692 0.00301 -0.00062 0.00649 0.00588 -1.89104 D37 2.32012 0.00104 -0.00048 0.00351 0.00291 2.32303 D38 1.00945 0.00439 0.00496 -0.01292 -0.00757 1.00188 D39 -1.35275 0.01250 -0.00387 0.03067 0.02640 -1.32635 D40 3.10043 0.00470 -0.00177 0.00757 0.00570 3.10613 D41 3.05617 0.00081 0.00460 -0.01425 -0.00923 3.04694 D42 0.69397 0.00892 -0.00423 0.02933 0.02475 0.71872 D43 -1.13603 0.00112 -0.00213 0.00624 0.00405 -1.13199 D44 -1.09082 -0.00075 0.00540 -0.01823 -0.01244 -1.10326 D45 2.83017 0.00736 -0.00343 0.02536 0.02153 2.85169 D46 1.00016 -0.00044 -0.00133 0.00226 0.00083 1.00099 D47 -1.36604 0.01637 -0.00678 0.04740 0.04094 -1.32511 D48 1.08194 -0.00959 0.00230 -0.01862 -0.01669 1.06525 D49 2.85891 0.01332 0.00010 0.03071 0.03097 2.88988 D50 1.35702 0.02061 -0.00817 0.06302 0.05496 1.41198 D51 -2.47819 -0.00535 0.00091 -0.00300 -0.00266 -2.48085 D52 -0.70122 0.01757 -0.00129 0.04632 0.04500 -0.65622 D53 0.82190 -0.01050 0.00149 -0.01683 -0.01536 0.80653 D54 2.74391 -0.01158 -0.00112 -0.00696 -0.00867 2.73524 D55 -1.43379 -0.00376 0.00539 -0.01195 -0.00692 -1.44070 D56 -1.59062 0.01171 -0.00725 0.04611 0.03942 -1.55120 D57 0.33139 0.01064 -0.00985 0.05597 0.04612 0.37750 D58 2.43688 0.01845 -0.00334 0.05098 0.04787 2.48475 D59 2.75004 -0.00085 -0.00281 0.00604 0.00313 2.75317 D60 -1.61113 -0.00192 -0.00541 0.01591 0.00982 -1.60131 D61 0.49436 0.00589 0.00109 0.01092 0.01158 0.50594 D62 0.48833 -0.00045 0.00133 -0.00701 -0.00645 0.48188 D63 2.06895 0.04274 -0.00269 0.09531 0.09149 2.16045 D64 -1.64259 0.01092 0.00255 0.00740 0.00967 -1.63292 D65 -1.45337 -0.02816 0.00223 -0.06119 -0.05978 -1.51315 D66 0.12726 0.01503 -0.00178 0.04112 0.03816 0.16541 D67 2.69890 -0.01679 0.00345 -0.04679 -0.04366 2.65523 D68 2.65102 -0.01697 -0.00072 -0.02914 -0.03009 2.62093 D69 -2.05154 0.02621 -0.00474 0.07317 0.06785 -1.98369 D70 0.52010 -0.00561 0.00050 -0.01474 -0.01397 0.50613 D71 -2.00184 -0.01543 0.00525 -0.04619 -0.04051 -2.04235 D72 -0.17571 0.00032 -0.00011 -0.00363 -0.00383 -0.17953 D73 2.12783 -0.01070 -0.00010 -0.02704 -0.02754 2.10030 D74 1.62290 0.01160 -0.00202 0.02847 0.02548 1.64838 D75 -0.05510 -0.01726 0.00150 -0.04292 -0.04152 -0.09661 D76 -2.67533 0.01653 -0.00260 0.04361 0.04103 -2.63430 D77 0.12827 -0.00833 0.00064 -0.01659 -0.01524 0.11303 D78 -1.77514 -0.00278 0.00050 -0.00630 -0.00574 -1.78088 D79 2.04492 -0.00557 0.00059 -0.01465 -0.01288 2.03203 D80 -0.01407 0.00736 -0.00124 0.02392 0.02394 0.00987 D81 1.82912 0.01422 0.00000 0.03418 0.03444 1.86356 D82 -1.89173 -0.00564 -0.00172 -0.00020 -0.00126 -1.89299 Item Value Threshold Converged? Maximum Force 0.197069 0.000450 NO RMS Force 0.026588 0.000300 NO Maximum Displacement 0.255224 0.001800 NO RMS Displacement 0.061205 0.001200 NO Predicted change in Energy=-1.405665D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.253616 1.138168 0.342347 2 6 0 -2.153987 0.392818 1.139610 3 6 0 -4.612404 0.342064 0.315869 4 6 0 -4.126474 -0.836704 -0.771039 5 6 0 -1.867416 -0.770279 0.524516 6 1 0 -4.849740 -0.138615 1.267369 7 1 0 -5.453337 0.969580 0.021744 8 1 0 -4.584423 -0.643064 -1.743209 9 1 0 -4.377241 -1.846653 -0.447590 10 1 0 -2.157964 0.520463 2.185530 11 1 0 -1.599375 -1.639914 1.036864 12 6 0 -2.527809 -0.643395 -0.799386 13 6 0 -1.922197 0.599986 -1.615826 14 6 0 -2.896997 1.768871 -1.091787 15 8 0 -0.718831 0.911082 -1.153290 16 8 0 -2.321394 2.846177 -0.520618 17 6 0 -0.257470 2.144083 -0.514244 18 1 0 -2.107935 -1.498109 -1.540945 19 1 0 -3.455307 2.180213 1.026705 20 1 0 -3.774262 2.021950 -1.645433 21 1 0 -1.839034 0.384712 -2.660756 22 1 0 0.274645 2.674108 -1.258076 23 1 0 0.033613 1.919269 0.474817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549309 0.000000 3 C 1.575051 2.593249 0.000000 4 C 2.429327 3.008822 1.675408 0.000000 5 C 2.365778 1.346573 2.969142 2.605037 0.000000 6 H 2.243535 2.750605 1.092123 2.272784 3.137688 7 H 2.229345 3.531004 1.089703 2.377337 4.017303 8 H 3.048504 3.910335 2.282775 1.091938 3.541311 9 H 3.285679 3.532321 2.329947 1.089725 2.898757 10 H 2.231442 1.053687 3.090588 3.802398 2.123535 11 H 3.307054 2.109539 3.677828 3.209344 1.044323 12 C 2.237033 2.230065 2.561340 1.610560 1.484903 13 C 2.428324 2.772918 3.321925 2.763437 2.541986 14 C 1.606769 2.724834 2.638162 2.898882 3.181157 15 O 2.951886 2.754208 4.200252 3.848753 2.638419 16 O 2.128625 2.967045 3.495571 4.109092 3.791723 17 C 3.274523 3.065768 4.785583 4.890831 3.487757 18 H 3.436471 3.280717 3.620271 2.259361 2.203115 19 H 1.262886 2.213811 2.285378 3.575491 3.388067 20 H 2.236831 3.610516 2.714996 3.010070 4.017622 21 H 3.404023 3.813404 4.068624 3.208625 3.388329 22 H 4.167624 4.105050 5.639058 5.650916 4.430560 23 H 3.381352 2.749108 4.909003 5.143333 3.293941 6 7 8 9 10 6 H 0.000000 7 H 1.773135 0.000000 8 H 3.064056 2.543755 0.000000 9 H 2.466117 3.051135 1.780500 0.000000 10 H 2.919428 3.967764 4.761983 4.178726 0.000000 11 H 3.587743 4.763712 4.199170 3.156403 2.509718 12 C 3.149229 3.440154 2.262844 2.234276 3.225070 13 C 4.174788 3.909883 2.940892 3.657603 3.809491 14 C 3.607953 2.900637 3.014828 3.959561 3.584062 15 O 4.901618 4.878491 4.207870 4.635415 3.656693 16 O 4.300978 3.691184 4.334839 5.123914 3.571959 17 C 5.428977 5.353856 5.291603 5.736107 3.679238 18 H 4.153595 4.441081 2.627738 2.542963 4.238367 19 H 2.716492 2.543168 4.113176 4.386246 2.404318 20 H 3.782738 2.589643 2.787152 4.094447 4.420764 21 H 4.976785 4.538840 3.071706 4.039751 4.858666 22 H 6.367778 6.111721 5.903348 6.537141 4.734363 23 H 5.358186 5.586932 5.728127 5.872703 3.112267 11 12 13 14 15 11 H 0.000000 12 C 2.286232 0.000000 13 C 3.486851 1.606031 0.000000 14 C 4.223126 2.457809 1.609703 0.000000 15 O 3.475588 2.411233 1.326201 2.341791 0.000000 16 O 4.803341 3.506769 2.530655 1.348385 2.590960 17 C 4.304100 3.606352 2.523695 2.727900 1.463395 18 H 2.631320 1.206955 2.107631 3.390799 2.807861 19 H 4.247112 3.488212 3.439551 2.229108 3.721742 20 H 5.033299 3.061617 2.335167 1.067786 3.288144 21 H 4.222433 2.235198 1.070111 2.344535 1.950480 22 H 5.233497 4.366917 3.042381 3.302486 2.026385 23 H 3.956050 3.840797 3.152220 3.326461 2.057509 16 17 18 19 20 16 O 0.000000 17 C 2.180083 0.000000 18 H 4.467600 4.212350 0.000000 19 H 2.030634 3.549927 4.683833 0.000000 20 H 2.013798 3.696259 3.895944 2.695755 0.000000 21 H 3.297222 3.194408 2.207102 4.408348 2.730666 22 H 2.704232 1.057052 4.812909 4.401896 4.119345 23 H 2.719579 1.055231 4.508658 3.541925 4.359577 21 22 23 21 H 0.000000 22 H 3.417087 0.000000 23 H 3.961501 1.905464 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 0.521503 0.874138 -0.569339 2 6 0 0.267004 -0.313094 -1.531664 3 6 0 2.050435 1.052387 -0.235602 4 6 0 2.181247 -0.266557 0.789223 5 6 0 0.631133 -1.461419 -0.929982 6 1 0 2.702100 0.889827 -1.096787 7 1 0 2.269337 2.031971 0.188604 8 1 0 2.238049 0.082441 1.822326 9 1 0 3.045125 -0.893986 0.571168 10 1 0 0.388523 -0.123366 -2.560981 11 1 0 1.043316 -2.272573 -1.442570 12 6 0 0.819488 -1.073069 0.490807 13 6 0 -0.552454 -0.512820 1.109865 14 6 0 -0.403302 1.045125 0.733430 15 8 0 -1.586938 -0.948403 0.403521 16 8 0 -1.392599 1.604812 0.008046 17 6 0 -2.568828 -0.190707 -0.373211 18 1 0 0.870659 -2.066081 1.174947 19 1 0 0.177471 1.880872 -1.249787 20 1 0 0.021067 1.727055 1.437028 21 1 0 -0.682367 -0.819705 2.126763 22 1 0 -3.440077 -0.148506 0.223867 23 1 0 -2.474259 -0.463138 -1.388273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9208038 1.1694680 1.0378353 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 384.7387551484 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.003194 0.018513 -0.006926 Ang= 2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137959324684 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 1.0037 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 -0.046851476 0.061921966 0.067847461 2 6 -0.050721275 -0.011233698 -0.009479956 3 6 0.053110652 -0.035694026 -0.035869396 4 6 0.018515180 0.052639092 0.033470311 5 6 -0.029901545 0.024584511 0.008220039 6 1 0.000758733 0.001311226 -0.000458493 7 1 0.002869850 -0.004995697 -0.005849700 8 1 0.003104247 0.000429908 0.001331733 9 1 0.000349382 0.003369936 0.003025201 10 1 0.014272731 0.014413307 0.010847265 11 1 0.018860877 -0.015438223 -0.005631339 12 6 0.021125395 -0.081289554 -0.086274108 13 6 -0.086589525 0.013250444 0.020052063 14 6 0.002875342 -0.031772619 0.060928215 15 8 0.098462692 0.052391268 0.040562587 16 8 0.106596622 0.014556367 -0.033239317 17 6 -0.098098533 -0.053857470 -0.045147079 18 1 -0.017141015 0.015084432 0.025867931 19 1 0.004396445 -0.044581425 -0.027167377 20 1 -0.004302367 0.000587243 -0.016651913 21 1 -0.003167888 0.001498192 -0.016451350 22 1 -0.002329499 0.016703360 -0.002421481 23 1 -0.006195026 0.006121459 0.012488702 ------------------------------------------------------------------- Cartesian Forces: Max 0.106596622 RMS 0.037979059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071795325 RMS 0.014825752 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= -1.29D-01 DEPred=-1.41D-01 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 5.57D-01 DXNew= 8.4853D-01 1.6708D+00 Trust test= 9.17D-01 RLast= 5.57D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00310 0.00442 0.00698 0.00752 Eigenvalues --- 0.01476 0.02518 0.02613 0.02962 0.03193 Eigenvalues --- 0.03322 0.03713 0.04013 0.04700 0.04841 Eigenvalues --- 0.05045 0.05244 0.05471 0.05710 0.05761 Eigenvalues --- 0.05949 0.06092 0.06196 0.06715 0.07052 Eigenvalues --- 0.07714 0.08325 0.08711 0.08874 0.09315 Eigenvalues --- 0.09478 0.10113 0.10959 0.11244 0.11871 Eigenvalues --- 0.13162 0.13884 0.15124 0.15697 0.16169 Eigenvalues --- 0.17749 0.19501 0.22264 0.22690 0.23610 Eigenvalues --- 0.24222 0.25439 0.26385 0.27146 0.28886 Eigenvalues --- 0.33212 0.33822 0.34061 0.34098 0.34192 Eigenvalues --- 0.35166 0.37033 0.37222 0.37230 0.37230 Eigenvalues --- 0.37309 0.37575 0.67415 RFO step: Lambda=-1.60959711D-01 EMin= 2.37904424D-03 Quartic linear search produced a step of 1.37192. Iteration 1 RMS(Cart)= 0.10544741 RMS(Int)= 0.04705706 Iteration 2 RMS(Cart)= 0.03159715 RMS(Int)= 0.02164217 Iteration 3 RMS(Cart)= 0.02074395 RMS(Int)= 0.00618068 Iteration 4 RMS(Cart)= 0.00347564 RMS(Int)= 0.00544702 Iteration 5 RMS(Cart)= 0.00000937 RMS(Int)= 0.00544701 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00544701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92777 -0.01686 -0.03840 -0.04039 -0.07934 2.84843 R2 2.97642 -0.03201 -0.09238 -0.04418 -0.13642 2.84000 R3 3.03635 0.01298 0.03718 0.01219 0.04733 3.08368 R4 2.38651 -0.05221 -0.09497 -0.09048 -0.18545 2.20105 R5 2.54465 0.01870 0.18826 -0.15278 0.03702 2.58167 R6 1.99118 0.01246 0.03680 0.00610 0.04290 2.03408 R7 3.16606 -0.03743 -0.07775 -0.08862 -0.16433 3.00174 R8 2.06381 -0.00114 -0.00834 0.00405 -0.00429 2.05952 R9 2.05924 -0.00351 -0.01420 0.00097 -0.01323 2.04601 R10 2.06346 -0.00241 -0.01149 0.00235 -0.00914 2.05432 R11 2.05928 -0.00231 -0.01075 0.00200 -0.00875 2.05053 R12 3.04352 -0.03677 -0.09764 -0.05090 -0.14861 2.89491 R13 1.97349 0.01493 0.04134 0.00872 0.05006 2.02354 R14 2.80606 0.00065 0.01595 -0.00754 0.00931 2.81537 R15 3.03496 -0.00516 0.01909 -0.07441 -0.05610 2.97886 R16 2.28081 -0.03254 -0.06231 -0.05218 -0.11450 2.16632 R17 3.04190 -0.00951 -0.01523 -0.06719 -0.09285 2.94904 R18 2.50616 0.06274 0.30071 -0.08348 0.21261 2.71876 R19 2.02222 0.01552 0.04068 0.00919 0.04986 2.07208 R20 2.54808 0.02094 -0.17368 0.25997 0.08431 2.63238 R21 2.01782 0.01231 0.01164 0.03010 0.04174 2.05957 R22 2.76542 -0.06146 -0.35013 -0.15331 -0.49792 2.26749 R23 4.11976 -0.07180 -0.24357 -0.45334 -0.68716 3.43260 R24 1.99754 0.00891 0.00621 0.02471 0.03093 2.02847 R25 1.99410 0.00869 0.00732 0.02279 0.03012 2.02421 A1 1.95820 -0.00836 -0.03621 -0.02912 -0.06629 1.89191 A2 2.08359 0.00676 0.02653 -0.01713 -0.00028 2.08331 A3 1.80437 0.00088 0.00162 0.02582 0.02853 1.83290 A4 1.95505 -0.00998 -0.03838 -0.01374 -0.05620 1.89886 A5 1.86334 0.01104 0.03521 0.04118 0.07857 1.94192 A6 1.76729 0.00386 0.02975 0.01275 0.04468 1.81198 A7 1.90871 0.00104 -0.00474 0.04136 0.03321 1.94193 A8 2.03738 0.00102 0.00535 0.00742 0.01033 2.04772 A9 2.16380 0.00408 0.03337 -0.00184 0.02680 2.19061 A10 1.68737 0.01144 0.04750 0.02781 0.07932 1.76669 A11 1.97718 -0.00297 -0.00946 -0.00789 -0.01953 1.95766 A12 1.95975 -0.00245 -0.01497 0.00339 -0.01017 1.94958 A13 1.89502 -0.00216 -0.00475 -0.00951 -0.01356 1.88146 A14 2.04191 -0.00741 -0.03081 -0.01861 -0.05282 1.98909 A15 1.89749 0.00356 0.01317 0.00501 0.01778 1.91527 A16 1.90835 -0.00319 -0.01839 0.00538 -0.01333 1.89502 A17 1.97443 -0.00486 -0.00948 -0.02489 -0.03595 1.93848 A18 1.78735 0.01218 0.04476 0.02797 0.07707 1.86442 A19 1.90933 0.00348 0.01320 0.00529 0.01834 1.92767 A20 1.95988 -0.00432 -0.01440 -0.01216 -0.02874 1.93114 A21 1.92291 -0.00325 -0.01553 -0.00146 -0.01663 1.90628 A22 2.15290 0.00500 0.02201 -0.00532 0.01759 2.17049 A23 1.81193 0.00177 0.00362 0.04377 0.04829 1.86022 A24 2.24300 -0.00597 -0.02081 -0.02693 -0.05049 2.19251 A25 1.99929 -0.01058 -0.04094 -0.02557 -0.06946 1.92983 A26 2.06709 -0.01210 -0.05211 -0.03519 -0.08797 1.97913 A27 1.84536 0.00518 0.01784 0.01335 0.03594 1.88130 A28 1.93017 0.00965 0.04079 -0.00269 0.02532 1.95550 A29 1.90981 0.00526 0.02378 0.03257 0.05432 1.96414 A30 1.67572 0.00730 0.03214 0.03841 0.07069 1.74641 A31 1.73993 0.00925 0.03086 0.05028 0.07936 1.81929 A32 1.92460 0.01184 0.06261 0.01456 0.08353 2.00813 A33 1.94976 -0.01048 -0.04058 -0.02414 -0.06147 1.88829 A34 1.83963 -0.00573 -0.02052 -0.02614 -0.05906 1.78057 A35 2.10718 -0.00049 -0.00833 0.00350 -0.00183 2.10535 A36 1.89361 -0.00199 -0.01141 -0.01282 -0.02536 1.86825 A37 1.71120 0.00174 0.03275 0.00855 0.04537 1.75658 A38 1.60108 0.02818 0.10579 0.11699 0.22979 1.83087 A39 1.95355 -0.00400 -0.02351 -0.00401 -0.03238 1.92118 A40 2.04829 -0.00962 -0.02623 -0.06502 -0.11506 1.93323 A41 2.09536 -0.00834 -0.03407 -0.03508 -0.07128 2.02408 A42 1.96166 0.00299 -0.00225 0.02715 0.01360 1.97526 A43 2.26012 -0.02294 -0.11152 -0.01293 -0.12409 2.13603 A44 1.71941 0.00331 0.04374 -0.02492 0.02710 1.74652 A45 1.54239 0.03341 0.10956 0.12036 0.24712 1.78951 A46 1.84823 0.00086 -0.02059 0.04009 0.01811 1.86634 A47 1.89311 0.00505 -0.00338 0.04671 0.04542 1.93854 A48 1.88918 -0.01644 -0.04202 -0.07498 -0.12781 1.76138 A49 1.90975 -0.01327 -0.03121 -0.06726 -0.11497 1.79478 A50 2.24917 0.00307 0.02277 -0.00803 -0.00049 2.24867 D1 1.11321 -0.00592 -0.01101 -0.01722 -0.03012 1.08309 D2 -1.45531 -0.01630 -0.07069 -0.08542 -0.15837 -1.61369 D3 -1.22513 0.01235 0.06481 0.05798 0.12264 -1.10249 D4 2.48953 0.00197 0.00514 -0.01022 -0.00561 2.48392 D5 3.11442 0.00372 0.01502 0.03228 0.04577 -3.12300 D6 0.54589 -0.00666 -0.04466 -0.03592 -0.08248 0.46341 D7 -1.29046 0.00314 0.00427 0.04731 0.04716 -1.24330 D8 0.69140 0.00571 0.02060 0.04851 0.06664 0.75804 D9 2.84928 0.00623 0.01890 0.05175 0.06745 2.91673 D10 1.10830 -0.00585 -0.03724 -0.02308 -0.06116 1.04714 D11 3.09016 -0.00328 -0.02091 -0.02188 -0.04168 3.04848 D12 -1.03515 -0.00276 -0.02261 -0.01864 -0.04087 -1.07602 D13 3.02784 -0.00002 -0.00038 0.00771 0.00508 3.03293 D14 -1.27348 0.00255 0.01596 0.00891 0.02457 -1.24891 D15 0.88440 0.00307 0.01425 0.01215 0.02538 0.90978 D16 0.66250 0.00132 0.00208 -0.00676 -0.00528 0.65722 D17 -1.39603 0.00594 0.01162 0.03776 0.04534 -1.35069 D18 2.87951 -0.00939 -0.02925 -0.04487 -0.07737 2.80214 D19 -1.67717 0.01889 0.07696 0.07478 0.15213 -1.52504 D20 2.54749 0.02351 0.08650 0.11930 0.20274 2.75024 D21 0.53984 0.00819 0.04562 0.03667 0.08004 0.61988 D22 2.62624 0.00810 0.03514 0.02619 0.06248 2.68871 D23 0.56772 0.01272 0.04468 0.07071 0.11309 0.68081 D24 -1.43993 -0.00260 0.00381 -0.01192 -0.00962 -1.44955 D25 -2.54736 -0.00387 -0.02483 -0.04564 -0.07586 -2.62322 D26 0.21667 -0.00360 -0.01963 -0.02320 -0.04718 0.16949 D27 -0.02936 0.00609 0.02680 0.03396 0.05886 0.02950 D28 2.73467 0.00636 0.03200 0.05641 0.08754 2.82221 D29 -1.83930 -0.00011 0.00436 -0.00985 -0.00600 -1.84530 D30 2.31139 0.00106 0.00743 -0.00353 0.00367 2.31506 D31 0.24228 -0.00011 0.00335 -0.00673 -0.00443 0.23784 D32 2.39596 -0.00122 -0.00442 -0.01048 -0.01555 2.38041 D33 0.26347 -0.00005 -0.00134 -0.00416 -0.00588 0.25759 D34 -1.80565 -0.00121 -0.00543 -0.00736 -0.01398 -1.81963 D35 0.24145 0.00127 0.00500 0.00447 0.00854 0.24999 D36 -1.89104 0.00244 0.00807 0.01078 0.01822 -1.87282 D37 2.32303 0.00128 0.00399 0.00759 0.01012 2.33314 D38 1.00188 -0.00458 -0.01038 -0.05229 -0.05970 0.94217 D39 -1.32635 0.00614 0.03622 0.02228 0.05532 -1.27103 D40 3.10613 -0.00070 0.00782 -0.01750 -0.01036 3.09577 D41 3.04694 -0.00331 -0.01266 -0.03549 -0.04515 3.00180 D42 0.71872 0.00741 0.03395 0.03907 0.06988 0.78860 D43 -1.13199 0.00057 0.00555 -0.00070 0.00420 -1.12779 D44 -1.10326 -0.00416 -0.01707 -0.03816 -0.05256 -1.15583 D45 2.85169 0.00656 0.02954 0.03640 0.06246 2.91416 D46 1.00099 -0.00028 0.00114 -0.00337 -0.00322 0.99777 D47 -1.32511 0.01365 0.05616 0.06480 0.12044 -1.20467 D48 1.06525 -0.00532 -0.02290 -0.01789 -0.04367 1.02158 D49 2.88988 0.01016 0.04249 0.04119 0.08375 2.97362 D50 1.41198 0.01738 0.07541 0.09671 0.17041 1.58239 D51 -2.48085 -0.00159 -0.00365 0.01401 0.00630 -2.47455 D52 -0.65622 0.01390 0.06173 0.07309 0.13371 -0.52251 D53 0.80653 -0.00479 -0.02108 0.00565 -0.01513 0.79140 D54 2.73524 -0.00314 -0.01189 0.00426 -0.00928 2.72596 D55 -1.44070 -0.00455 -0.00949 -0.01812 -0.02882 -1.46952 D56 -1.55120 0.01375 0.05409 0.08658 0.14297 -1.40823 D57 0.37750 0.01540 0.06327 0.08518 0.14883 0.52633 D58 2.48475 0.01399 0.06567 0.06280 0.12928 2.61403 D59 2.75317 0.00194 0.00430 0.03391 0.03683 2.79001 D60 -1.60131 0.00359 0.01348 0.03251 0.04269 -1.55862 D61 0.50594 0.00218 0.01588 0.01013 0.02315 0.52908 D62 0.48188 -0.00424 -0.00884 -0.03191 -0.04635 0.43554 D63 2.16045 0.02699 0.12552 0.09353 0.20463 2.36508 D64 -1.63292 0.00379 0.01327 -0.01528 -0.00305 -1.63597 D65 -1.51315 -0.01879 -0.08202 -0.05861 -0.14660 -1.65975 D66 0.16541 0.01244 0.05235 0.06684 0.10438 0.26979 D67 2.65523 -0.01076 -0.05990 -0.04198 -0.10330 2.55193 D68 2.62093 -0.01063 -0.04128 -0.02033 -0.06244 2.55849 D69 -1.98369 0.02060 0.09309 0.10511 0.18853 -1.79516 D70 0.50613 -0.00260 -0.01917 -0.00370 -0.01915 0.48698 D71 -2.04235 -0.01479 -0.05558 -0.07381 -0.12944 -2.17179 D72 -0.17953 -0.00223 -0.00525 -0.02302 -0.03477 -0.21430 D73 2.10030 -0.00801 -0.03778 -0.04472 -0.08766 2.01264 D74 1.64838 0.00180 0.03496 -0.00557 0.01294 1.66132 D75 -0.09661 -0.01395 -0.05696 -0.06942 -0.12314 -0.21975 D76 -2.63430 0.01121 0.05630 0.05069 0.10716 -2.52714 D77 0.11303 -0.00434 -0.02091 -0.01174 -0.03190 0.08113 D78 -1.78088 0.00302 -0.00787 0.02876 0.01728 -1.76360 D79 2.03203 -0.00640 -0.01768 -0.03714 -0.04436 1.98767 D80 0.00987 0.00854 0.03285 0.05046 0.09098 0.10085 D81 1.86356 0.01955 0.04725 0.12811 0.16219 2.02576 D82 -1.89299 -0.00775 -0.00173 -0.03680 -0.01963 -1.91261 Item Value Threshold Converged? Maximum Force 0.071795 0.000450 NO RMS Force 0.014826 0.000300 NO Maximum Displacement 0.557239 0.001800 NO RMS Displacement 0.125712 0.001200 NO Predicted change in Energy=-1.671316D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.279530 1.141982 0.470300 2 6 0 -2.302275 0.311993 1.262834 3 6 0 -4.530812 0.335042 0.266003 4 6 0 -4.029295 -0.754913 -0.774983 5 6 0 -1.952521 -0.822116 0.586176 6 1 0 -4.836545 -0.186285 1.172934 7 1 0 -5.347037 0.946914 -0.096802 8 1 0 -4.436059 -0.512260 -1.753476 9 1 0 -4.335010 -1.751566 -0.473899 10 1 0 -2.314408 0.422664 2.333448 11 1 0 -1.673422 -1.743628 1.054747 12 6 0 -2.499287 -0.680397 -0.792432 13 6 0 -1.943357 0.602555 -1.520330 14 6 0 -2.818183 1.768928 -0.963896 15 8 0 -0.620428 1.003947 -1.122056 16 8 0 -2.026516 2.867382 -0.636627 17 6 0 -0.379425 2.105078 -0.710716 18 1 0 -2.117015 -1.495055 -1.502610 19 1 0 -3.484481 2.079306 1.130645 20 1 0 -3.694301 2.032863 -1.555999 21 1 0 -1.906279 0.396424 -2.596639 22 1 0 0.061598 2.652322 -1.522041 23 1 0 -0.084367 2.075628 0.318592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507322 0.000000 3 C 1.502862 2.441430 0.000000 4 C 2.389788 2.876384 1.588450 0.000000 5 C 2.373196 1.366161 2.844136 2.484001 0.000000 6 H 2.163859 2.584354 1.089853 2.183890 3.011007 7 H 2.152729 3.394453 1.082700 2.256677 3.888273 8 H 3.003208 3.785572 2.192076 1.087100 3.426069 9 H 3.221517 3.377355 2.222550 1.085096 2.768374 10 H 2.218153 1.076388 3.032236 3.740304 2.175638 11 H 3.353790 2.159707 3.620451 3.142548 1.070812 12 C 2.350391 2.290801 2.505692 1.531921 1.489832 13 C 2.457427 2.821214 3.155546 2.597960 2.543057 14 C 1.631815 2.710562 2.549858 2.805754 3.140956 15 O 3.102496 2.999185 4.203005 3.851548 2.833203 16 O 2.402569 3.195936 3.674096 4.141411 3.887560 17 C 3.276120 3.287462 4.617469 4.637373 3.567215 18 H 3.492532 3.308689 3.507658 2.175791 2.200667 19 H 1.164748 2.130371 2.210175 3.458474 3.325898 20 H 2.252019 3.583984 2.627172 2.914429 3.971601 21 H 3.442061 3.880653 3.884155 3.025095 3.408414 22 H 4.172971 4.338267 5.445835 5.376128 4.535744 23 H 3.332233 2.986824 4.775277 4.976979 3.458109 6 7 8 9 10 6 H 0.000000 7 H 1.776788 0.000000 8 H 2.971621 2.388230 0.000000 9 H 2.326736 2.906578 1.784212 0.000000 10 H 2.842321 3.921453 4.698770 4.085500 0.000000 11 H 3.527695 4.696864 4.127294 3.069344 2.595912 12 C 3.093475 3.352868 2.168631 2.149127 3.319948 13 C 4.030692 3.705409 2.740572 3.515240 3.875777 14 C 3.530253 2.796902 2.905991 3.864550 3.597040 15 O 4.945633 4.836863 4.154109 4.670234 3.892040 16 O 4.527213 3.873689 4.298283 5.166267 3.857574 17 C 5.353915 5.137646 4.939037 5.529597 3.980152 18 H 4.033269 4.286322 2.531163 2.458363 4.293245 19 H 2.638707 2.501611 3.992477 4.239522 2.358022 20 H 3.698164 2.457657 2.658355 3.987901 4.429971 21 H 4.809958 4.288478 2.817165 3.875387 4.947021 22 H 6.269959 5.847483 5.504277 6.310547 5.047928 23 H 5.331918 5.398355 5.470635 5.774376 3.430017 11 12 13 14 15 11 H 0.000000 12 C 2.285735 0.000000 13 C 3.494061 1.576344 0.000000 14 C 4.209922 2.475942 1.560566 0.000000 15 O 3.660114 2.544755 1.438708 2.332454 0.000000 16 O 4.924108 3.582531 2.432548 1.392998 2.384349 17 C 4.427621 3.501337 2.314937 2.474800 1.199905 18 H 2.607420 1.146365 2.104861 3.381632 2.937619 19 H 4.230901 3.504967 3.403458 2.219772 3.799192 20 H 5.016157 3.061514 2.261163 1.089876 3.270424 21 H 4.238710 2.183200 1.096496 2.319739 2.048631 22 H 5.382797 4.265850 2.867297 3.063503 1.828192 23 H 4.201634 3.829084 3.001237 3.035224 1.873854 16 17 18 19 20 16 O 0.000000 17 C 1.816454 0.000000 18 H 4.448480 4.075202 0.000000 19 H 2.422803 3.610075 4.645434 0.000000 20 H 2.079225 3.421713 3.864826 2.695225 0.000000 21 H 3.156222 2.967741 2.195222 4.383544 2.637780 22 H 2.278252 1.073418 4.684812 4.465397 3.806792 23 H 2.304617 1.071168 4.494242 3.495742 4.067867 21 22 23 21 H 0.000000 22 H 3.180625 0.000000 23 H 3.825919 1.934376 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 0.589979 0.958609 -0.605945 2 6 0 0.596716 -0.198933 -1.571382 3 6 0 1.965661 1.092076 -0.015791 4 6 0 2.023227 -0.185540 0.926310 5 6 0 0.885325 -1.372998 -0.935244 6 1 0 2.747598 0.987091 -0.767678 7 1 0 2.086791 2.031306 0.509007 8 1 0 1.921797 0.140383 1.958431 9 1 0 2.952408 -0.729119 0.790005 10 1 0 0.805671 0.020338 -2.604276 11 1 0 1.380302 -2.203744 -1.395135 12 6 0 0.849429 -1.084841 0.526015 13 6 0 -0.551590 -0.526577 0.984648 14 6 0 -0.505693 0.985908 0.603011 15 8 0 -1.674978 -0.995150 0.217627 16 8 0 -1.697195 1.378939 -0.002210 17 6 0 -2.443023 -0.246498 -0.320332 18 1 0 0.904121 -2.036394 1.162967 19 1 0 0.315229 1.888382 -1.251447 20 1 0 -0.178841 1.666722 1.388818 21 1 0 -0.720033 -0.835824 2.023059 22 1 0 -3.316459 -0.194652 0.301478 23 1 0 -2.381394 -0.332034 -1.386299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0359550 1.1545765 1.0455392 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 387.9434006416 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998796 -0.016402 0.036571 -0.028298 Ang= -5.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.171622972580E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 0.001950446 0.079979069 0.025511328 2 6 -0.011062271 -0.035136662 -0.009342904 3 6 0.007392703 -0.029343176 -0.021035835 4 6 -0.010616767 0.022797612 0.011676365 5 6 -0.021692563 0.029509079 0.024934253 6 1 -0.006160605 0.000181352 0.006505842 7 1 -0.007660261 0.000549354 -0.003619418 8 1 -0.004210663 -0.002775053 -0.006965075 9 1 -0.004915840 -0.006298856 0.000568282 10 1 0.012382251 0.006824079 -0.000063880 11 1 0.013583393 -0.000229511 -0.007697845 12 6 0.046181896 -0.041444427 -0.049040772 13 6 -0.029655073 -0.001683509 0.005418977 14 6 0.005263595 -0.012596233 0.046595774 15 8 -0.043668999 -0.203303058 -0.069563304 16 8 0.059441215 -0.033487387 -0.016373570 17 6 -0.024294905 0.178975399 0.054923837 18 1 -0.004242528 -0.000525763 0.012775476 19 1 0.000290410 -0.012938166 -0.014152149 20 1 0.002145807 0.005597368 -0.004018957 21 1 0.002155437 0.007066726 -0.003615194 22 1 0.011144437 0.031523790 -0.000620334 23 1 0.006248885 0.016757975 0.017199104 ------------------------------------------------------------------- Cartesian Forces: Max 0.203303058 RMS 0.040626853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.202830775 RMS 0.018869994 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= -1.21D-01 DEPred=-1.67D-01 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 1.32D+00 DXNew= 1.4270D+00 3.9660D+00 Trust test= 7.23D-01 RLast= 1.32D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00300 0.00403 0.00543 0.00667 Eigenvalues --- 0.01278 0.02374 0.02422 0.02911 0.03038 Eigenvalues --- 0.03511 0.04051 0.04220 0.04787 0.04927 Eigenvalues --- 0.05018 0.05113 0.05176 0.05434 0.05859 Eigenvalues --- 0.06170 0.06369 0.06605 0.07160 0.07336 Eigenvalues --- 0.07926 0.08130 0.08895 0.09242 0.09578 Eigenvalues --- 0.10227 0.10674 0.10853 0.12305 0.13140 Eigenvalues --- 0.13522 0.14721 0.15784 0.16412 0.16762 Eigenvalues --- 0.18223 0.19934 0.21962 0.23494 0.24089 Eigenvalues --- 0.25184 0.26073 0.26996 0.27993 0.32251 Eigenvalues --- 0.33736 0.33977 0.34078 0.34165 0.35150 Eigenvalues --- 0.36456 0.37031 0.37219 0.37230 0.37271 Eigenvalues --- 0.37566 0.44017 0.63148 RFO step: Lambda=-1.42859949D-01 EMin= 2.36779039D-03 Quartic linear search produced a step of -0.07092. Iteration 1 RMS(Cart)= 0.05116150 RMS(Int)= 0.02359217 Iteration 2 RMS(Cart)= 0.02734165 RMS(Int)= 0.00299046 Iteration 3 RMS(Cart)= 0.00305567 RMS(Int)= 0.00125860 Iteration 4 RMS(Cart)= 0.00000346 RMS(Int)= 0.00125860 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84843 0.01141 0.00563 -0.01598 -0.01010 2.83833 R2 2.84000 0.02427 0.00967 -0.02337 -0.01372 2.82628 R3 3.08368 -0.01841 -0.00336 -0.01126 -0.01441 3.06928 R4 2.20105 -0.01849 0.01315 -0.11468 -0.10153 2.09953 R5 2.58167 -0.00463 -0.00263 0.04859 0.04658 2.62825 R6 2.03408 0.00050 -0.00304 0.02351 0.02047 2.05455 R7 3.00174 -0.00235 0.01165 -0.07446 -0.06356 2.93818 R8 2.05952 0.00706 0.00030 0.00651 0.00681 2.06634 R9 2.04601 0.00730 0.00094 0.00297 0.00390 2.04991 R10 2.05432 0.00723 0.00065 0.00484 0.00549 2.05981 R11 2.05053 0.00733 0.00062 0.00516 0.00578 2.05631 R12 2.89491 0.01692 0.01054 -0.05075 -0.04074 2.85417 R13 2.02354 0.00037 -0.00355 0.02589 0.02234 2.04588 R14 2.81537 0.00817 -0.00066 0.02283 0.02225 2.83763 R15 2.97886 -0.00675 0.00398 -0.02264 -0.01891 2.95994 R16 2.16632 -0.00896 0.00812 -0.06985 -0.06173 2.10459 R17 2.94904 0.01384 0.00659 -0.00627 0.00549 2.95453 R18 2.71876 -0.00273 -0.01508 0.09335 0.07978 2.79854 R19 2.07208 0.00229 -0.00354 0.02584 0.02230 2.09438 R20 2.63238 0.00626 -0.00598 0.05239 0.04755 2.67994 R21 2.05957 0.00181 -0.00296 0.01734 0.01438 2.07394 R22 2.26749 0.20283 0.03531 0.41883 0.45084 2.71833 R23 3.43260 -0.06662 0.04873 -0.41731 -0.37258 3.06002 R24 2.02847 0.02112 -0.00219 0.03747 0.03528 2.06375 R25 2.02421 0.01779 -0.00214 0.03353 0.03140 2.05561 A1 1.89191 -0.00337 0.00470 -0.03228 -0.02859 1.86332 A2 2.08331 -0.00653 0.00002 -0.01236 -0.01319 2.07012 A3 1.83290 0.00713 -0.00202 0.02660 0.02516 1.85806 A4 1.89886 -0.00097 0.00399 -0.03060 -0.02659 1.87227 A5 1.94192 0.00527 -0.00557 0.04339 0.03759 1.97950 A6 1.81198 -0.00014 -0.00317 0.01634 0.01315 1.82512 A7 1.94193 0.00472 -0.00236 0.01537 0.01280 1.95472 A8 2.04772 0.00215 -0.00073 0.01037 0.00949 2.05721 A9 2.19061 -0.00332 -0.00190 0.00430 0.00157 2.19217 A10 1.76669 0.00601 -0.00563 0.05330 0.04851 1.81520 A11 1.95766 -0.00143 0.00138 -0.01425 -0.01336 1.94430 A12 1.94958 0.00028 0.00072 -0.00368 -0.00279 1.94679 A13 1.88146 -0.00083 0.00096 -0.00506 -0.00406 1.87741 A14 1.98909 -0.00295 0.00375 -0.03176 -0.02872 1.96037 A15 1.91527 -0.00079 -0.00126 0.00308 0.00176 1.91702 A16 1.89502 0.00081 0.00095 -0.00480 -0.00393 1.89110 A17 1.93848 -0.00198 0.00255 -0.01712 -0.01485 1.92363 A18 1.86442 0.00269 -0.00547 0.03960 0.03456 1.89898 A19 1.92767 -0.00156 -0.00130 0.00044 -0.00087 1.92681 A20 1.93114 -0.00030 0.00204 -0.01283 -0.01111 1.92003 A21 1.90628 0.00045 0.00118 -0.00439 -0.00316 1.90312 A22 2.17049 0.00101 -0.00125 0.01356 0.01217 2.18266 A23 1.86022 0.00689 -0.00342 0.02855 0.02527 1.88549 A24 2.19251 -0.00676 0.00358 -0.03306 -0.02983 2.16268 A25 1.92983 0.00045 0.00493 -0.02763 -0.02383 1.90600 A26 1.97913 -0.00289 0.00624 -0.04323 -0.03654 1.94259 A27 1.88130 0.00052 -0.00255 0.01921 0.01669 1.89799 A28 1.95550 -0.00931 -0.00180 -0.01006 -0.01337 1.94213 A29 1.96414 0.00402 -0.00385 0.02309 0.01985 1.98399 A30 1.74641 0.00833 -0.00501 0.04762 0.04262 1.78903 A31 1.81929 0.00535 -0.00563 0.04187 0.03571 1.85500 A32 2.00813 -0.00486 -0.00592 0.02076 0.01258 2.02071 A33 1.88829 0.00173 0.00436 -0.01607 -0.01084 1.87745 A34 1.78057 -0.00096 0.00419 -0.03140 -0.02301 1.75756 A35 2.10535 -0.00035 0.00013 -0.00166 -0.00272 2.10263 A36 1.86825 -0.00157 0.00180 -0.01063 -0.01042 1.85783 A37 1.75658 0.00466 -0.00322 0.02899 0.02518 1.78175 A38 1.83087 -0.00190 -0.01630 0.07116 0.05227 1.88315 A39 1.92118 0.00188 0.00230 -0.01187 -0.00883 1.91235 A40 1.93323 0.01080 0.00816 -0.00148 0.00877 1.94200 A41 2.02408 -0.00787 0.00505 -0.04778 -0.04337 1.98071 A42 1.97526 -0.00593 -0.00096 -0.02043 -0.02159 1.95367 A43 2.13603 -0.02569 0.00880 -0.12112 -0.11133 2.02471 A44 1.74652 0.03694 -0.00192 0.11216 0.10932 1.85583 A45 1.78951 -0.02195 -0.01753 0.02937 0.00544 1.79495 A46 1.86634 0.02311 -0.00128 0.05868 0.05677 1.92311 A47 1.93854 0.01542 -0.00322 0.04916 0.04546 1.98400 A48 1.76138 -0.00630 0.00906 -0.05898 -0.04828 1.71309 A49 1.79478 -0.00473 0.00815 -0.05084 -0.04145 1.75333 A50 2.24867 -0.01584 0.00004 -0.03833 -0.04110 2.20757 D1 1.08309 -0.00616 0.00214 -0.03257 -0.03067 1.05242 D2 -1.61369 -0.01238 0.01123 -0.09403 -0.08274 -1.69642 D3 -1.10249 0.00357 -0.00870 0.05006 0.04020 -1.06229 D4 2.48392 -0.00265 0.00040 -0.01139 -0.01186 2.47205 D5 -3.12300 0.00209 -0.00325 0.01610 0.01194 -3.11105 D6 0.46341 -0.00413 0.00585 -0.04536 -0.04012 0.42329 D7 -1.24330 0.00829 -0.00334 0.03281 0.02886 -1.21444 D8 0.75804 0.01000 -0.00473 0.04994 0.04485 0.80289 D9 2.91673 0.00809 -0.00478 0.04053 0.03522 2.95195 D10 1.04714 -0.00336 0.00434 -0.02982 -0.02542 1.02172 D11 3.04848 -0.00166 0.00296 -0.01268 -0.00943 3.03905 D12 -1.07602 -0.00356 0.00290 -0.02209 -0.01906 -1.09508 D13 3.03293 -0.00122 -0.00036 -0.00418 -0.00499 3.02794 D14 -1.24891 0.00048 -0.00174 0.01296 0.01100 -1.23791 D15 0.90978 -0.00143 -0.00180 0.00355 0.00137 0.91114 D16 0.65722 0.00255 0.00037 0.01195 0.01290 0.67012 D17 -1.35069 -0.01033 -0.00322 -0.02112 -0.02683 -1.37752 D18 2.80214 -0.00313 0.00549 -0.03280 -0.02758 2.77456 D19 -1.52504 0.01347 -0.01079 0.09563 0.08500 -1.44004 D20 2.75024 0.00059 -0.01438 0.06256 0.04527 2.79551 D21 0.61988 0.00780 -0.00568 0.05088 0.04452 0.66440 D22 2.68871 0.00791 -0.00443 0.05126 0.04745 2.73616 D23 0.68081 -0.00497 -0.00802 0.01820 0.00772 0.68853 D24 -1.44955 0.00224 0.00068 0.00652 0.00697 -1.44258 D25 -2.62322 -0.00632 0.00538 -0.04634 -0.04093 -2.66415 D26 0.16949 -0.00444 0.00335 -0.02794 -0.02466 0.14483 D27 0.02950 0.00247 -0.00417 0.02346 0.01877 0.04826 D28 2.82221 0.00436 -0.00621 0.04186 0.03504 2.85725 D29 -1.84530 -0.00188 0.00043 -0.00845 -0.00799 -1.85330 D30 2.31506 0.00077 -0.00026 0.00500 0.00480 2.31986 D31 0.23784 -0.00031 0.00031 -0.00420 -0.00390 0.23394 D32 2.38041 -0.00276 0.00110 -0.01542 -0.01447 2.36593 D33 0.25759 -0.00011 0.00042 -0.00198 -0.00168 0.25591 D34 -1.81963 -0.00119 0.00099 -0.01117 -0.01038 -1.83001 D35 0.24999 0.00079 -0.00061 0.00519 0.00441 0.25441 D36 -1.87282 0.00345 -0.00129 0.01864 0.01720 -1.85562 D37 2.33314 0.00237 -0.00072 0.00944 0.00850 2.34165 D38 0.94217 -0.00756 0.00423 -0.03215 -0.02785 0.91432 D39 -1.27103 0.00690 -0.00392 0.03836 0.03428 -1.23675 D40 3.09577 -0.00194 0.00073 -0.00825 -0.00749 3.08828 D41 3.00180 -0.00516 0.00320 -0.02160 -0.01834 2.98346 D42 0.78860 0.00930 -0.00496 0.04890 0.04379 0.83239 D43 -1.12779 0.00045 -0.00030 0.00230 0.00202 -1.12577 D44 -1.15583 -0.00700 0.00373 -0.03221 -0.02851 -1.18433 D45 2.91416 0.00746 -0.00443 0.03829 0.03363 2.94778 D46 0.99777 -0.00139 0.00023 -0.00831 -0.00814 0.98963 D47 -1.20467 0.00803 -0.00854 0.06278 0.05433 -1.15033 D48 1.02158 -0.00277 0.00310 -0.02487 -0.02057 1.00101 D49 2.97362 0.00430 -0.00594 0.04192 0.03651 3.01013 D50 1.58239 0.01199 -0.01208 0.09370 0.08097 1.66335 D51 -2.47455 0.00119 -0.00045 0.00606 0.00607 -2.46848 D52 -0.52251 0.00826 -0.00948 0.07284 0.06314 -0.45937 D53 0.79140 0.00226 0.00107 -0.00127 -0.00097 0.79043 D54 2.72596 0.00213 0.00066 -0.00437 -0.00087 2.72510 D55 -1.46952 -0.00176 0.00204 -0.01623 -0.01404 -1.48356 D56 -1.40823 0.01172 -0.01014 0.07992 0.06838 -1.33985 D57 0.52633 0.01159 -0.01055 0.07682 0.06849 0.59482 D58 2.61403 0.00770 -0.00917 0.06496 0.05532 2.66935 D59 2.79001 0.00637 -0.00261 0.03052 0.02661 2.81661 D60 -1.55862 0.00624 -0.00303 0.02742 0.02671 -1.53191 D61 0.52908 0.00235 -0.00164 0.01556 0.01354 0.54263 D62 0.43554 -0.00336 0.00329 -0.02839 -0.02604 0.40949 D63 2.36508 0.00043 -0.01451 0.06481 0.04930 2.41438 D64 -1.63597 -0.00491 0.00022 -0.01011 -0.01070 -1.64668 D65 -1.65975 0.00031 0.01040 -0.05468 -0.04406 -1.70381 D66 0.26979 0.00409 -0.00740 0.03852 0.03128 0.30108 D67 2.55193 -0.00124 0.00733 -0.03640 -0.02872 2.52321 D68 2.55849 0.00329 0.00443 -0.01532 -0.01161 2.54688 D69 -1.79516 0.00707 -0.01337 0.07788 0.06373 -1.73142 D70 0.48698 0.00173 0.00136 0.00296 0.00373 0.49071 D71 -2.17179 -0.00347 0.00918 -0.04786 -0.03969 -2.21148 D72 -0.21430 0.00023 0.00247 -0.00825 -0.00596 -0.22025 D73 2.01264 -0.00149 0.00622 -0.03284 -0.02622 1.98642 D74 1.66132 0.00245 -0.00092 0.00962 0.00932 1.67064 D75 -0.21975 -0.00628 0.00873 -0.05731 -0.05063 -0.27038 D76 -2.52714 0.00022 -0.00760 0.02991 0.02001 -2.50713 D77 0.08113 0.00084 0.00226 -0.01172 -0.00833 0.07280 D78 -1.76360 0.00872 -0.00123 0.02301 0.02448 -1.73912 D79 1.98767 -0.00947 0.00315 -0.03691 -0.03597 1.95170 D80 0.10085 0.00022 -0.00645 0.03197 0.02524 0.12610 D81 2.02576 0.01655 -0.01150 0.08468 0.07198 2.09774 D82 -1.91261 -0.00699 0.00139 -0.01387 -0.01109 -1.92370 Item Value Threshold Converged? Maximum Force 0.202831 0.000450 NO RMS Force 0.018870 0.000300 NO Maximum Displacement 0.484899 0.001800 NO RMS Displacement 0.076861 0.001200 NO Predicted change in Energy=-1.129884D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.258694 1.148909 0.500584 2 6 0 -2.327551 0.269249 1.284876 3 6 0 -4.495216 0.347658 0.244001 4 6 0 -4.035144 -0.741143 -0.766099 5 6 0 -1.992196 -0.886663 0.587914 6 1 0 -4.834126 -0.163884 1.149052 7 1 0 -5.294892 0.964852 -0.151354 8 1 0 -4.433992 -0.488356 -1.748507 9 1 0 -4.392033 -1.720036 -0.452289 10 1 0 -2.309623 0.384225 2.365852 11 1 0 -1.712146 -1.828148 1.043185 12 6 0 -2.525511 -0.757832 -0.809871 13 6 0 -1.962577 0.521232 -1.517334 14 6 0 -2.756979 1.732801 -0.929573 15 8 0 -0.577073 0.899753 -1.156442 16 8 0 -1.900844 2.834227 -0.674470 17 6 0 -0.389623 2.253529 -0.707700 18 1 0 -2.196198 -1.574916 -1.491235 19 1 0 -3.438558 2.051241 1.123334 20 1 0 -3.626280 2.020691 -1.534474 21 1 0 -1.960574 0.326573 -2.608403 22 1 0 -0.004460 2.870624 -1.522254 23 1 0 -0.124669 2.332225 0.344382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501979 0.000000 3 C 1.495602 2.405897 0.000000 4 C 2.404092 2.853640 1.554817 0.000000 5 C 2.398999 1.390809 2.811927 2.455232 0.000000 6 H 2.150796 2.547345 1.093459 2.153928 2.985608 7 H 2.145928 3.369233 1.084766 2.208008 3.857775 8 H 3.019995 3.769943 2.161656 1.090003 3.402923 9 H 3.228509 3.352175 2.184222 1.088154 2.745132 10 H 2.228161 1.087222 3.046376 3.748732 2.208388 11 H 3.398396 2.199139 3.621920 3.138695 1.082633 12 C 2.427037 2.341377 2.492487 1.510360 1.501608 13 C 2.479091 2.837091 3.089772 2.540370 2.532808 14 C 1.624191 2.688899 2.513437 2.789414 3.122379 15 O 3.162104 3.069485 4.197367 3.847487 2.869953 16 O 2.462682 3.255799 3.709094 4.164962 3.930265 17 C 3.303286 3.415156 4.625362 4.718187 3.756017 18 H 3.537720 3.335414 3.463065 2.145395 2.199584 19 H 1.111023 2.106165 2.189052 3.423928 3.318120 20 H 2.244234 3.564124 2.591730 2.895738 3.953160 21 H 3.468018 3.910956 3.815896 2.972867 3.418974 22 H 4.200739 4.477040 5.445356 5.464709 4.745641 23 H 3.353617 3.161185 4.801069 5.096133 3.729371 6 7 8 9 10 6 H 0.000000 7 H 1.782529 0.000000 8 H 2.942999 2.324620 0.000000 9 H 2.276258 2.848568 1.788569 0.000000 10 H 2.855545 3.947821 4.711931 4.087330 0.000000 11 H 3.539455 4.697216 4.122746 3.070818 2.645944 12 C 3.085427 3.327275 2.143818 2.130166 3.381733 13 C 3.978039 3.628640 2.679664 3.472731 3.901070 14 C 3.497519 2.763400 2.901132 3.850103 3.588678 15 O 4.956725 4.824132 4.141643 4.681137 3.959047 16 O 4.573625 3.909959 4.313925 5.195835 3.925961 17 C 5.389343 5.102144 4.995811 5.645683 4.077673 18 H 3.990087 4.224643 2.500905 2.433549 4.327611 19 H 2.618216 2.500210 3.960797 4.196932 2.365859 20 H 3.665048 2.410827 2.644528 3.968696 4.429916 21 H 4.755662 4.190724 2.742504 3.840499 4.986820 22 H 6.298396 5.787919 5.563694 6.439704 5.158811 23 H 5.390458 5.370910 5.559328 5.938510 3.557397 11 12 13 14 15 11 H 0.000000 12 C 2.289313 0.000000 13 C 3.484044 1.566334 0.000000 14 C 4.202834 2.504228 1.563469 0.000000 15 O 3.683503 2.581493 1.480926 2.344659 0.000000 16 O 4.972292 3.648483 2.462555 1.418162 2.393086 17 C 4.634086 3.693338 2.475993 2.434082 1.438477 18 H 2.592627 1.113701 2.109288 3.401607 2.976178 19 H 4.246950 3.530131 3.390070 2.186408 3.835544 20 H 5.012165 3.075213 2.239772 1.097484 3.270638 21 H 4.247191 2.174811 1.108299 2.330281 2.085857 22 H 5.619264 4.475363 3.058413 3.036819 2.084716 23 H 4.507452 4.079803 3.181759 2.985184 2.123469 16 17 18 19 20 16 O 0.000000 17 C 1.619292 0.000000 18 H 4.493872 4.305186 0.000000 19 H 2.491933 3.562248 4.639875 0.000000 20 H 2.092505 3.348689 3.869806 2.664605 0.000000 21 H 3.167333 3.129491 2.217936 4.368613 2.607285 22 H 2.077579 1.092088 4.956562 4.411751 3.720230 23 H 2.108284 1.087782 4.788159 3.415783 3.986029 21 22 23 21 H 0.000000 22 H 3.387963 0.000000 23 H 4.013991 1.946446 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 0.545473 1.048940 -0.549908 2 6 0 0.648489 -0.026984 -1.592845 3 6 0 1.890634 1.154420 0.095260 4 6 0 2.025312 -0.167439 0.902730 5 6 0 0.993380 -1.256147 -1.040976 6 1 0 2.690588 1.168833 -0.650072 7 1 0 1.961161 2.032709 0.727994 8 1 0 1.903094 0.062938 1.961076 9 1 0 2.998286 -0.620344 0.723069 10 1 0 0.826702 0.277460 -2.621244 11 1 0 1.521324 -2.045244 -1.561260 12 6 0 0.946095 -1.124087 0.454065 13 6 0 -0.467567 -0.655019 0.938770 14 6 0 -0.547565 0.877384 0.639139 15 8 0 -1.616951 -1.150366 0.147135 16 8 0 -1.817531 1.234126 0.118463 17 6 0 -2.526244 -0.147790 -0.339943 18 1 0 1.077447 -2.089983 0.992695 19 1 0 0.237052 1.974368 -1.081729 20 1 0 -0.263402 1.505446 1.493107 21 1 0 -0.610377 -1.034197 1.970349 22 1 0 -3.406043 -0.091884 0.304638 23 1 0 -2.508029 -0.029851 -1.421159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0397124 1.1251227 1.0252895 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 385.9394156748 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998779 -0.044657 -0.000181 -0.021113 Ang= -5.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.533504746290E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9986 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 0.019624394 0.060190890 0.007424156 2 6 0.004143414 -0.056846908 -0.018018603 3 6 -0.009154147 -0.020808747 -0.011407179 4 6 -0.019974700 0.009795125 0.001249539 5 6 -0.025752095 0.044334033 0.034691127 6 1 -0.007438885 0.001222185 0.006980525 7 1 -0.009184901 0.002297248 -0.001748652 8 1 -0.005709483 -0.003862897 -0.008144662 9 1 -0.006030745 -0.007565590 -0.000781201 10 1 0.010939040 0.003598591 -0.007091330 11 1 0.010671961 0.007140188 -0.008013707 12 6 0.051178134 -0.020967449 -0.022777669 13 6 0.002617384 0.030113857 0.013168860 14 6 0.002578168 -0.025470919 0.029984821 15 8 0.004660918 -0.004475717 -0.000298662 16 8 0.044610949 -0.030088920 -0.010754059 17 6 -0.088648370 0.004466048 -0.011579918 18 1 0.002302530 -0.008903198 0.004498846 19 1 -0.004829779 0.005145222 -0.000228102 20 1 0.004243712 0.009387926 -0.000552335 21 1 0.002651587 0.009579838 0.002916541 22 1 0.008900767 -0.003100509 0.004740513 23 1 0.007600148 -0.005180299 -0.004258850 ------------------------------------------------------------------- Cartesian Forces: Max 0.088648370 RMS 0.021297672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053428572 RMS 0.009056620 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= -7.05D-02 DEPred=-1.13D-01 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 7.31D-01 DXNew= 2.4000D+00 2.1916D+00 Trust test= 6.24D-01 RLast= 7.31D-01 DXMaxT set to 2.19D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00294 0.00385 0.00486 0.00636 Eigenvalues --- 0.01209 0.02278 0.02657 0.02981 0.03393 Eigenvalues --- 0.03566 0.04195 0.04299 0.04716 0.04778 Eigenvalues --- 0.04978 0.05093 0.05161 0.05391 0.05801 Eigenvalues --- 0.06452 0.06766 0.06905 0.07382 0.07637 Eigenvalues --- 0.07957 0.08316 0.08614 0.08906 0.09653 Eigenvalues --- 0.09814 0.10654 0.11175 0.12901 0.13055 Eigenvalues --- 0.13756 0.14846 0.16134 0.16771 0.17804 Eigenvalues --- 0.18713 0.19846 0.21929 0.23487 0.24164 Eigenvalues --- 0.25216 0.26135 0.27020 0.28219 0.32098 Eigenvalues --- 0.33785 0.34020 0.34079 0.34172 0.35152 Eigenvalues --- 0.36512 0.37031 0.37220 0.37230 0.37271 Eigenvalues --- 0.37570 0.49948 0.62681 RFO step: Lambda=-7.46976801D-02 EMin= 2.39361119D-03 Quartic linear search produced a step of 0.14457. Iteration 1 RMS(Cart)= 0.04965227 RMS(Int)= 0.02514823 Iteration 2 RMS(Cart)= 0.02294162 RMS(Int)= 0.00755498 Iteration 3 RMS(Cart)= 0.00944780 RMS(Int)= 0.00124330 Iteration 4 RMS(Cart)= 0.00003939 RMS(Int)= 0.00124299 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83833 0.01503 -0.00146 0.03967 0.03787 2.87620 R2 2.82628 0.03347 -0.00198 0.11462 0.11274 2.93901 R3 3.06928 -0.02038 -0.00208 -0.05964 -0.06193 3.00735 R4 2.09953 0.00483 -0.01468 0.03664 0.02196 2.12149 R5 2.62825 -0.03623 0.00673 -0.07556 -0.06863 2.55961 R6 2.05455 -0.00649 0.00296 -0.01628 -0.01332 2.04123 R7 2.93818 0.00944 -0.00919 0.05656 0.04700 2.98518 R8 2.06634 0.00751 0.00099 0.01894 0.01992 2.08626 R9 2.04991 0.00872 0.00056 0.02174 0.02231 2.07222 R10 2.05981 0.00853 0.00079 0.02128 0.02207 2.08188 R11 2.05631 0.00856 0.00084 0.02133 0.02217 2.07848 R12 2.85417 0.03477 -0.00589 0.10794 0.10139 2.95556 R13 2.04588 -0.00682 0.00323 -0.01549 -0.01226 2.03362 R14 2.83763 0.00332 0.00322 0.01254 0.01608 2.85370 R15 2.95994 -0.00227 -0.00273 0.00226 -0.00047 2.95948 R16 2.10459 0.00446 -0.00892 0.02758 0.01866 2.12325 R17 2.95453 -0.00820 0.00079 -0.02490 -0.02369 2.93084 R18 2.79854 -0.02308 0.01153 0.00927 0.02035 2.81890 R19 2.09438 -0.00455 0.00322 -0.00410 -0.00088 2.09350 R20 2.67994 -0.01875 0.00687 -0.08587 -0.07926 2.60067 R21 2.07394 -0.00059 0.00208 0.00002 0.00210 2.07604 R22 2.71833 -0.02289 0.06518 -0.04875 0.01704 2.73537 R23 3.06002 -0.05343 -0.05386 -0.47768 -0.53076 2.52926 R24 2.06375 -0.00215 0.00510 -0.00178 0.00332 2.06707 R25 2.05561 -0.00264 0.00454 -0.00377 0.00077 2.05638 A1 1.86332 0.00047 -0.00413 -0.01760 -0.02378 1.83954 A2 2.07012 -0.01242 -0.00191 -0.05947 -0.06273 2.00739 A3 1.85806 0.00724 0.00364 0.04710 0.05110 1.90917 A4 1.87227 0.00225 -0.00384 -0.01381 -0.02094 1.85132 A5 1.97950 0.00053 0.00543 0.03223 0.03760 2.01710 A6 1.82512 0.00189 0.00190 0.01560 0.01911 1.84423 A7 1.95472 0.00790 0.00185 0.04412 0.04542 2.00014 A8 2.05721 0.00013 0.00137 0.00716 0.00609 2.06330 A9 2.19217 -0.00467 0.00023 -0.01053 -0.01391 2.17826 A10 1.81520 -0.00247 0.00701 0.02013 0.02722 1.84242 A11 1.94430 -0.00026 -0.00193 -0.00870 -0.01123 1.93307 A12 1.94679 0.00305 -0.00040 0.01052 0.01048 1.95727 A13 1.87741 0.00178 -0.00059 0.00644 0.00661 1.88402 A14 1.96037 0.00117 -0.00415 -0.00544 -0.01075 1.94962 A15 1.91702 -0.00319 0.00025 -0.02110 -0.02087 1.89615 A16 1.89110 0.00356 -0.00057 0.00959 0.00920 1.90029 A17 1.92363 -0.00048 -0.00215 -0.00587 -0.00818 1.91545 A18 1.89898 -0.00336 0.00500 0.00860 0.01324 1.91222 A19 1.92681 -0.00349 -0.00013 -0.02122 -0.02139 1.90542 A20 1.92003 0.00089 -0.00161 0.00018 -0.00184 1.91819 A21 1.90312 0.00285 -0.00046 0.00906 0.00907 1.91219 A22 2.18266 -0.00144 0.00176 -0.00226 -0.00212 2.18054 A23 1.88549 0.00839 0.00365 0.05206 0.05667 1.94217 A24 2.16268 -0.00494 -0.00431 -0.02461 -0.03170 2.13098 A25 1.90600 0.00274 -0.00345 -0.00874 -0.01501 1.89100 A26 1.94259 0.00015 -0.00528 -0.03501 -0.04190 1.90069 A27 1.89799 -0.00153 0.00241 0.02409 0.02727 1.92526 A28 1.94213 -0.01127 -0.00193 -0.04444 -0.04821 1.89391 A29 1.98399 0.00327 0.00287 0.01492 0.01826 2.00225 A30 1.78903 0.00685 0.00616 0.05199 0.05925 1.84828 A31 1.85500 0.00113 0.00516 0.03481 0.04005 1.89505 A32 2.02071 -0.00769 0.00182 -0.02043 -0.01788 2.00283 A33 1.87745 0.00480 -0.00157 0.02952 0.02844 1.90589 A34 1.75756 0.00478 -0.00333 -0.03016 -0.03350 1.72406 A35 2.10263 -0.00101 -0.00039 -0.01298 -0.01527 2.08736 A36 1.85783 -0.00313 -0.00151 -0.00777 -0.01047 1.84736 A37 1.78175 0.00885 0.00364 0.05673 0.06173 1.84349 A38 1.88315 -0.00205 0.00756 0.01451 0.02256 1.90570 A39 1.91235 0.00071 -0.00128 0.00406 0.00153 1.91388 A40 1.94200 -0.00792 0.00127 -0.04336 -0.04454 1.89746 A41 1.98071 0.00136 -0.00627 -0.00500 -0.01259 1.96813 A42 1.95367 -0.00021 -0.00312 -0.01809 -0.02124 1.93243 A43 2.02471 -0.01660 -0.01609 -0.10463 -0.12051 1.90420 A44 1.85583 -0.00133 0.01580 0.05894 0.07531 1.93114 A45 1.79495 0.01962 0.00079 0.10864 0.11030 1.90525 A46 1.92311 -0.00482 0.00821 -0.01840 -0.01493 1.90818 A47 1.98400 -0.00761 0.00657 -0.04173 -0.03848 1.94552 A48 1.71309 0.00483 -0.00698 0.03160 0.02353 1.73662 A49 1.75333 0.00385 -0.00599 0.02904 0.02204 1.77537 A50 2.20757 -0.00369 -0.00594 -0.03699 -0.04625 2.16132 D1 1.05242 -0.00067 -0.00443 -0.01872 -0.02246 1.02995 D2 -1.69642 -0.00750 -0.01196 -0.11210 -0.12475 -1.82117 D3 -1.06229 0.00442 0.00581 0.05459 0.05982 -1.00248 D4 2.47205 -0.00240 -0.00172 -0.03880 -0.04247 2.42958 D5 -3.11105 0.00406 0.00173 0.03484 0.03699 -3.07406 D6 0.42329 -0.00276 -0.00580 -0.05854 -0.06529 0.35800 D7 -1.21444 0.00972 0.00417 0.06486 0.06797 -1.14647 D8 0.80289 0.01032 0.00648 0.07951 0.08552 0.88841 D9 2.95195 0.00821 0.00509 0.05345 0.05796 3.00991 D10 1.02172 -0.00373 -0.00367 -0.02749 -0.03194 0.98978 D11 3.03905 -0.00313 -0.00136 -0.01285 -0.01439 3.02466 D12 -1.09508 -0.00524 -0.00276 -0.03891 -0.04195 -1.13703 D13 3.02794 0.00026 -0.00072 0.00046 -0.00126 3.02668 D14 -1.23791 0.00086 0.00159 0.01510 0.01629 -1.22162 D15 0.91114 -0.00125 0.00020 -0.01096 -0.01127 0.89987 D16 0.67012 -0.00570 0.00186 -0.01721 -0.01505 0.65507 D17 -1.37752 -0.00014 -0.00388 -0.00115 -0.00512 -1.38263 D18 2.77456 0.00097 -0.00399 0.00947 0.00586 2.78042 D19 -1.44004 0.00038 0.01229 0.05853 0.06942 -1.37063 D20 2.79551 0.00595 0.00654 0.07460 0.07935 2.87485 D21 0.66440 0.00705 0.00644 0.08521 0.09032 0.75473 D22 2.73616 -0.00231 0.00686 0.01998 0.02642 2.76258 D23 0.68853 0.00326 0.00112 0.03604 0.03635 0.72488 D24 -1.44258 0.00436 0.00101 0.04666 0.04733 -1.39525 D25 -2.66415 -0.00720 -0.00592 -0.09671 -0.10433 -2.76848 D26 0.14483 -0.00174 -0.00356 -0.02299 -0.02701 0.11782 D27 0.04826 0.00190 0.00271 0.01162 0.01244 0.06071 D28 2.85725 0.00736 0.00507 0.08534 0.08976 2.94701 D29 -1.85330 -0.00280 -0.00116 -0.02522 -0.02646 -1.87976 D30 2.31986 -0.00046 0.00069 -0.00165 -0.00108 2.31878 D31 0.23394 -0.00159 -0.00056 -0.01451 -0.01542 0.21852 D32 2.36593 -0.00209 -0.00209 -0.02813 -0.03044 2.33549 D33 0.25591 0.00024 -0.00024 -0.00456 -0.00505 0.25085 D34 -1.83001 -0.00088 -0.00150 -0.01741 -0.01939 -1.84941 D35 0.25441 -0.00004 0.00064 -0.00284 -0.00243 0.25198 D36 -1.85562 0.00230 0.00249 0.02073 0.02296 -1.83266 D37 2.34165 0.00117 0.00123 0.00788 0.00862 2.35026 D38 0.91432 -0.00749 -0.00403 -0.04280 -0.04647 0.86785 D39 -1.23675 0.00477 0.00496 0.04308 0.04774 -1.18900 D40 3.08828 -0.00264 -0.00108 -0.01413 -0.01546 3.07282 D41 2.98346 -0.00465 -0.00265 -0.02590 -0.02828 2.95518 D42 0.83239 0.00761 0.00633 0.05999 0.06594 0.89833 D43 -1.12577 0.00020 0.00029 0.00278 0.00274 -1.12303 D44 -1.18433 -0.00660 -0.00412 -0.04622 -0.05007 -1.23440 D45 2.94778 0.00566 0.00486 0.03967 0.04415 2.99194 D46 0.98963 -0.00175 -0.00118 -0.01754 -0.01905 0.97058 D47 -1.15033 0.00254 0.00785 0.04557 0.05235 -1.09798 D48 1.00101 -0.00294 -0.00297 -0.03470 -0.03782 0.96319 D49 3.01013 0.00029 0.00528 0.01083 0.01564 3.02577 D50 1.66335 0.00870 0.01171 0.12325 0.13339 1.79674 D51 -2.46848 0.00323 0.00088 0.04299 0.04321 -2.42527 D52 -0.45937 0.00645 0.00913 0.08852 0.09667 -0.36270 D53 0.79043 0.00333 -0.00014 0.02375 0.02426 0.81469 D54 2.72510 0.00603 -0.00013 -0.00122 -0.00084 2.72426 D55 -1.48356 0.00070 -0.00203 -0.00252 -0.00512 -1.48868 D56 -1.33985 0.00763 0.00989 0.09089 0.09954 -1.24032 D57 0.59482 0.01033 0.00990 0.06592 0.07444 0.66925 D58 2.66935 0.00500 0.00800 0.06462 0.07016 2.73950 D59 2.81661 0.00534 0.00385 0.06457 0.06838 2.88500 D60 -1.53191 0.00804 0.00386 0.03960 0.04329 -1.48862 D61 0.54263 0.00271 0.00196 0.03829 0.03900 0.58163 D62 0.40949 -0.00068 -0.00376 -0.03022 -0.03583 0.37367 D63 2.41438 -0.00166 0.00713 -0.00161 0.00256 2.41694 D64 -1.64668 -0.00751 -0.00155 -0.06697 -0.06964 -1.71631 D65 -1.70381 0.00527 -0.00637 -0.00753 -0.01565 -1.71946 D66 0.30108 0.00429 0.00452 0.02108 0.02274 0.32382 D67 2.52321 -0.00156 -0.00415 -0.04428 -0.04946 2.47375 D68 2.54688 0.00615 -0.00168 0.03149 0.02853 2.57541 D69 -1.73142 0.00516 0.00921 0.06010 0.06693 -1.66450 D70 0.49071 -0.00069 0.00054 -0.00526 -0.00527 0.48544 D71 -2.21148 -0.00300 -0.00574 -0.01908 -0.02656 -2.23805 D72 -0.22025 -0.00198 -0.00086 -0.00486 -0.00668 -0.22693 D73 1.98642 -0.00212 -0.00379 -0.03840 -0.04413 1.94229 D74 1.67064 0.00248 0.00135 0.01415 0.01498 1.68561 D75 -0.27038 -0.00293 -0.00732 -0.03926 -0.04715 -0.31752 D76 -2.50713 0.00188 0.00289 0.01764 0.01840 -2.48873 D77 0.07280 -0.00002 -0.00120 -0.00864 -0.00838 0.06442 D78 -1.73912 -0.01236 0.00354 -0.08507 -0.07940 -1.81852 D79 1.95170 0.01200 -0.00520 0.06699 0.06014 2.01184 D80 0.12610 0.00308 0.00365 0.03094 0.03576 0.16186 D81 2.09774 0.00443 0.01041 0.04865 0.06118 2.15892 D82 -1.92370 0.00351 -0.00160 0.03015 0.02792 -1.89578 Item Value Threshold Converged? Maximum Force 0.053429 0.000450 NO RMS Force 0.009057 0.000300 NO Maximum Displacement 0.283699 0.001800 NO RMS Displacement 0.061735 0.001200 NO Predicted change in Energy=-5.267309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.241359 1.205082 0.527940 2 6 0 -2.309676 0.258594 1.271354 3 6 0 -4.518589 0.371913 0.222419 4 6 0 -4.058438 -0.755708 -0.783639 5 6 0 -1.977423 -0.860543 0.584489 6 1 0 -4.892748 -0.120270 1.137068 7 1 0 -5.322696 0.987362 -0.198413 8 1 0 -4.457681 -0.525273 -1.784245 9 1 0 -4.449256 -1.729634 -0.454287 10 1 0 -2.203021 0.381050 2.339252 11 1 0 -1.619706 -1.772993 1.028964 12 6 0 -2.496070 -0.807926 -0.832792 13 6 0 -1.965686 0.501758 -1.508105 14 6 0 -2.700392 1.714335 -0.879410 15 8 0 -0.566573 0.869607 -1.144335 16 8 0 -1.789207 2.725216 -0.674871 17 6 0 -0.539750 2.245880 -0.696687 18 1 0 -2.154591 -1.653022 -1.489771 19 1 0 -3.401912 2.129956 1.143702 20 1 0 -3.540856 2.066860 -1.492808 21 1 0 -1.967801 0.371014 -2.608194 22 1 0 -0.118672 2.875244 -1.486048 23 1 0 -0.256855 2.318310 0.351590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522017 0.000000 3 C 1.555259 2.447939 0.000000 4 C 2.496509 2.882702 1.579690 0.000000 5 C 2.422300 1.354489 2.847379 2.492666 0.000000 6 H 2.203334 2.614159 1.104003 2.188372 3.058180 7 H 2.215165 3.430686 1.096569 2.231397 3.901095 8 H 3.133651 3.816419 2.198944 1.101684 3.446009 9 H 3.322099 3.392445 2.208900 1.099884 2.818569 10 H 2.244554 1.080175 3.137343 3.806210 2.161398 11 H 3.427785 2.159202 3.695222 3.204343 1.076144 12 C 2.541505 2.366354 2.568282 1.564013 1.510114 13 C 2.503494 2.811200 3.086889 2.546700 2.496988 14 C 1.591420 2.626333 2.514352 2.820385 3.048881 15 O 3.172306 3.040937 4.211193 3.868445 2.823605 16 O 2.422046 3.184792 3.713851 4.156690 3.805138 17 C 3.143511 3.309853 4.493069 4.625825 3.654884 18 H 3.663466 3.361865 3.552527 2.220006 2.227547 19 H 1.122646 2.170547 2.277377 3.531675 3.359311 20 H 2.217157 3.525084 2.602078 2.955960 3.915248 21 H 3.486109 3.896204 3.810366 2.994873 3.421995 22 H 4.073912 4.387553 5.342733 5.403605 4.658130 23 H 3.190241 3.049995 4.686952 5.019000 3.622113 6 7 8 9 10 6 H 0.000000 7 H 1.787516 0.000000 8 H 2.981171 2.356095 0.000000 9 H 2.306328 2.865386 1.794253 0.000000 10 H 2.988511 4.066907 4.786245 4.159857 0.000000 11 H 3.668240 4.778928 4.186293 3.195038 2.587858 12 C 3.177623 3.408125 2.198425 2.192658 3.400206 13 C 3.993939 3.636017 2.709444 3.501109 3.856560 14 C 3.498340 2.805125 2.987078 3.885895 3.519206 15 O 4.990034 4.850705 4.182809 4.723076 3.879694 16 O 4.583871 3.966446 4.349384 5.193284 3.840741 17 C 5.282983 4.970786 4.920595 5.581013 3.932046 18 H 4.092325 4.321589 2.581231 2.518648 4.336036 19 H 2.699288 2.606954 4.091182 4.306615 2.434205 20 H 3.677961 2.452698 2.764897 4.039441 4.395047 21 H 4.777412 4.176392 2.771592 3.899956 4.953045 22 H 6.216562 5.683658 5.520819 6.404950 5.019804 23 H 5.296711 5.266562 5.504061 5.883155 3.389888 11 12 13 14 15 11 H 0.000000 12 C 2.272774 0.000000 13 C 3.425042 1.566087 0.000000 14 C 4.119615 2.530952 1.550932 0.000000 15 O 3.579895 2.575681 1.491696 2.310180 0.000000 16 O 4.813072 3.606617 2.381005 1.376217 2.271236 17 C 4.505055 3.629248 2.394505 2.232555 1.447493 18 H 2.577697 1.123573 2.163122 3.465477 3.000797 19 H 4.292136 3.654891 3.427222 2.181251 3.855222 20 H 4.979420 3.129152 2.220571 1.098595 3.225090 21 H 4.236373 2.195682 1.107834 2.308656 2.086844 22 H 5.494042 4.432212 3.007554 2.894995 2.083258 23 H 4.365198 4.023703 3.111017 2.801967 2.105340 16 17 18 19 20 16 O 0.000000 17 C 1.338425 0.000000 18 H 4.468392 4.293964 0.000000 19 H 2.502470 3.404767 4.775135 0.000000 20 H 2.042236 3.110063 3.969793 2.640923 0.000000 21 H 3.051541 3.034520 2.320017 4.384892 2.567972 22 H 1.863117 1.093845 4.964894 4.272084 3.516373 23 H 1.888729 1.088191 4.771109 3.248738 3.774877 21 22 23 21 H 0.000000 22 H 3.309027 0.000000 23 H 3.934414 1.925144 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 0.494108 1.131715 -0.516361 2 6 0 0.612536 0.059323 -1.589900 3 6 0 1.887357 1.181578 0.172989 4 6 0 2.055469 -0.215694 0.890479 5 6 0 0.941939 -1.169621 -1.125324 6 1 0 2.691756 1.277819 -0.577013 7 1 0 1.968020 2.013974 0.882267 8 1 0 1.959608 -0.071556 1.978477 9 1 0 3.049225 -0.630873 0.667279 10 1 0 0.705168 0.374717 -2.618843 11 1 0 1.382461 -1.954007 -1.715887 12 6 0 0.950824 -1.200494 0.384449 13 6 0 -0.443294 -0.707399 0.900121 14 6 0 -0.556835 0.816729 0.636427 15 8 0 -1.607545 -1.166322 0.088292 16 8 0 -1.825422 1.092590 0.179739 17 6 0 -2.419500 -0.021263 -0.264989 18 1 0 1.101912 -2.219645 0.832691 19 1 0 0.150856 2.092214 -0.985352 20 1 0 -0.323523 1.420297 1.524223 21 1 0 -0.613464 -1.100065 1.921958 22 1 0 -3.317914 -0.008133 0.358852 23 1 0 -2.425992 0.145882 -1.340246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0582242 1.1480976 1.0466673 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 387.9650499586 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999511 -0.030621 -0.006001 -0.001825 Ang= -3.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.726751693592E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9981 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 0.000071705 0.017035743 0.004499030 2 6 -0.010729664 -0.015147414 -0.006120777 3 6 0.015494168 -0.011585452 -0.009313833 4 6 0.001918771 0.014872281 0.007313954 5 6 -0.019563678 0.013056501 0.007928622 6 1 -0.001472473 0.003992680 0.000214002 7 1 0.000194536 -0.000431361 0.000426519 8 1 -0.000293457 -0.003246796 0.000204873 9 1 -0.000105682 0.000134233 -0.001629780 10 1 0.006645798 0.004811941 -0.002564554 11 1 0.009789100 0.001983412 -0.005405007 12 6 0.015271838 -0.005333587 -0.012085127 13 6 0.013436861 0.008550071 0.007436316 14 6 -0.045715360 -0.045366678 0.013068242 15 8 -0.006559230 -0.017267486 -0.008396613 16 8 -0.076778092 0.052228676 -0.002567635 17 6 0.055510597 -0.019784323 -0.004073129 18 1 -0.002462618 0.000909223 0.009041047 19 1 -0.005306770 -0.006969411 -0.003011719 20 1 0.000530909 0.008967103 -0.002088265 21 1 0.000555212 0.006875000 0.003667793 22 1 0.025498018 -0.000737247 -0.002795292 23 1 0.024069510 -0.007547110 0.006251334 ------------------------------------------------------------------- Cartesian Forces: Max 0.076778092 RMS 0.017653294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102691531 RMS 0.010471612 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.93D-02 DEPred=-5.27D-02 R= 3.67D-01 Trust test= 3.67D-01 RLast= 7.80D-01 DXMaxT set to 2.19D+00 ITU= 0 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00275 0.00345 0.00366 0.00604 Eigenvalues --- 0.01030 0.02197 0.02640 0.02851 0.03468 Eigenvalues --- 0.03981 0.04067 0.04491 0.04671 0.04889 Eigenvalues --- 0.05018 0.05100 0.05495 0.05876 0.06528 Eigenvalues --- 0.06901 0.07089 0.07434 0.07791 0.07819 Eigenvalues --- 0.08004 0.08459 0.08731 0.09202 0.09679 Eigenvalues --- 0.10332 0.11138 0.11583 0.12515 0.14069 Eigenvalues --- 0.15268 0.15600 0.16292 0.16709 0.18213 Eigenvalues --- 0.19100 0.21728 0.22946 0.23779 0.25157 Eigenvalues --- 0.25600 0.26903 0.28024 0.31808 0.32710 Eigenvalues --- 0.33855 0.34076 0.34130 0.34195 0.35171 Eigenvalues --- 0.36927 0.37095 0.37225 0.37234 0.37566 Eigenvalues --- 0.37864 0.50893 0.58774 RFO step: Lambda=-5.21783378D-02 EMin= 2.42671039D-03 Quartic linear search produced a step of -0.31150. Iteration 1 RMS(Cart)= 0.07880121 RMS(Int)= 0.01147061 Iteration 2 RMS(Cart)= 0.01426268 RMS(Int)= 0.00139709 Iteration 3 RMS(Cart)= 0.00011409 RMS(Int)= 0.00139397 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00139397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87620 -0.00289 -0.01180 0.04014 0.02863 2.90482 R2 2.93901 -0.00981 -0.03512 0.11082 0.07602 3.01503 R3 3.00735 -0.01129 0.01929 -0.08711 -0.06722 2.94013 R4 2.12149 -0.00663 -0.00684 0.03552 0.02868 2.15017 R5 2.55961 -0.00845 0.02138 -0.09150 -0.06991 2.48970 R6 2.04123 -0.00133 0.00415 -0.02121 -0.01706 2.02417 R7 2.98518 -0.01061 -0.01464 0.04461 0.03012 3.01530 R8 2.08626 -0.00110 -0.00621 0.01827 0.01206 2.09832 R9 2.07222 -0.00055 -0.00695 0.02280 0.01585 2.08807 R10 2.08188 -0.00076 -0.00688 0.02163 0.01476 2.09664 R11 2.07848 -0.00057 -0.00690 0.02192 0.01502 2.09349 R12 2.95556 -0.00348 -0.03158 0.10924 0.07742 3.03297 R13 2.03362 -0.00066 0.00382 -0.02062 -0.01680 2.01681 R14 2.85370 -0.00492 -0.00501 0.00793 0.00275 2.85645 R15 2.95948 -0.00638 0.00015 -0.01828 -0.01907 2.94041 R16 2.12325 -0.00672 -0.00581 0.02295 0.01714 2.14038 R17 2.93084 0.00760 0.00738 0.02322 0.03107 2.96190 R18 2.81890 -0.00778 -0.00634 -0.02368 -0.02995 2.78895 R19 2.09350 -0.00445 0.00027 -0.01599 -0.01571 2.07779 R20 2.60067 0.03269 0.02469 0.03550 0.06103 2.66170 R21 2.07604 0.00364 -0.00065 0.00040 -0.00025 2.07579 R22 2.73537 -0.00088 -0.00531 0.02383 0.01755 2.75292 R23 2.52926 0.10269 0.16533 0.17868 0.34341 2.87267 R24 2.06707 0.01141 -0.00103 0.01425 0.01322 2.08028 R25 2.05638 0.01178 -0.00024 0.01247 0.01223 2.06861 A1 1.83954 -0.00032 0.00741 -0.02171 -0.01501 1.82453 A2 2.00739 -0.00325 0.01954 -0.07569 -0.05592 1.95148 A3 1.90917 0.00204 -0.01592 0.06115 0.04535 1.95452 A4 1.85132 -0.00070 0.00652 -0.02303 -0.01709 1.83423 A5 2.01710 -0.00005 -0.01171 0.02533 0.01369 2.03080 A6 1.84423 0.00200 -0.00595 0.02818 0.02227 1.86650 A7 2.00014 0.00142 -0.01415 0.04955 0.03530 2.03544 A8 2.06330 -0.00074 -0.00190 0.00721 0.00343 2.06673 A9 2.17826 0.00020 0.00433 -0.01505 -0.01307 2.16519 A10 1.84242 0.00146 -0.00848 0.02646 0.01811 1.86053 A11 1.93307 -0.00169 0.00350 -0.01544 -0.01206 1.92102 A12 1.95727 -0.00002 -0.00327 0.00970 0.00626 1.96353 A13 1.88402 0.00119 -0.00206 0.01589 0.01385 1.89786 A14 1.94962 -0.00018 0.00335 -0.00825 -0.00498 1.94464 A15 1.89615 -0.00068 0.00650 -0.02687 -0.02033 1.87581 A16 1.90029 0.00102 -0.00287 0.01707 0.01430 1.91460 A17 1.91545 -0.00121 0.00255 -0.00762 -0.00492 1.91053 A18 1.91222 0.00300 -0.00413 0.01323 0.00860 1.92083 A19 1.90542 -0.00074 0.00666 -0.02955 -0.02292 1.88250 A20 1.91819 -0.00138 0.00057 -0.00196 -0.00130 1.91689 A21 1.91219 -0.00069 -0.00283 0.00867 0.00591 1.91810 A22 2.18054 0.00097 0.00066 -0.00215 -0.00261 2.17793 A23 1.94217 0.00199 -0.01765 0.06254 0.04496 1.98713 A24 2.13098 -0.00244 0.00988 -0.03414 -0.02576 2.10522 A25 1.89100 -0.00273 0.00467 -0.01246 -0.00813 1.88286 A26 1.90069 0.00191 0.01305 -0.02564 -0.01330 1.88739 A27 1.92526 -0.00019 -0.00850 0.01961 0.01112 1.93638 A28 1.89391 -0.00109 0.01502 -0.06349 -0.04795 1.84597 A29 2.00225 0.00188 -0.00569 0.01785 0.01231 2.01456 A30 1.84828 0.00037 -0.01846 0.06115 0.04284 1.89113 A31 1.89505 -0.00681 -0.01248 0.01639 0.00534 1.90039 A32 2.00283 -0.01120 0.00557 -0.08327 -0.08027 1.92256 A33 1.90589 0.00678 -0.00886 0.04629 0.03656 1.94244 A34 1.72406 0.02018 0.01044 0.09038 0.10266 1.82672 A35 2.08736 -0.00275 0.00476 -0.03529 -0.03038 2.05699 A36 1.84736 -0.00671 0.00326 -0.04528 -0.04089 1.80647 A37 1.84349 0.00494 -0.01923 0.07148 0.05138 1.89487 A38 1.90570 -0.00061 -0.00703 0.00625 0.00088 1.90658 A39 1.91388 0.00091 -0.00048 0.01203 0.01054 1.92442 A40 1.89746 -0.00618 0.01387 -0.05226 -0.03817 1.85929 A41 1.96813 0.00131 0.00392 0.00199 0.00533 1.97346 A42 1.93243 -0.00023 0.00662 -0.03483 -0.02907 1.90336 A43 1.90420 0.01479 0.03754 -0.03712 -0.00115 1.90305 A44 1.93114 -0.01359 -0.02346 -0.01367 -0.03642 1.89472 A45 1.90525 -0.01652 -0.03436 -0.00095 -0.03635 1.86891 A46 1.90818 -0.00701 0.00465 -0.03260 -0.02852 1.87966 A47 1.94552 -0.00966 0.01199 -0.07627 -0.06497 1.88055 A48 1.73662 0.02376 -0.00733 0.12649 0.11687 1.85349 A49 1.77537 0.02523 -0.00686 0.12299 0.11443 1.88980 A50 2.16132 -0.01001 0.01441 -0.08388 -0.07967 2.08165 D1 1.02995 -0.00155 0.00700 -0.02060 -0.01358 1.01637 D2 -1.82117 -0.00457 0.03886 -0.15996 -0.12168 -1.94285 D3 -1.00248 0.00128 -0.01863 0.06284 0.04357 -0.95890 D4 2.42958 -0.00174 0.01323 -0.07652 -0.06452 2.36506 D5 -3.07406 -0.00062 -0.01152 0.03205 0.02067 -3.05339 D6 0.35800 -0.00365 0.02034 -0.10731 -0.08743 0.27057 D7 -1.14647 0.00288 -0.02117 0.07563 0.05424 -1.09223 D8 0.88841 0.00426 -0.02664 0.10157 0.07470 0.96311 D9 3.00991 0.00217 -0.01805 0.06285 0.04458 3.05449 D10 0.98978 -0.00141 0.00995 -0.03498 -0.02475 0.96503 D11 3.02466 -0.00003 0.00448 -0.00905 -0.00430 3.02036 D12 -1.13703 -0.00212 0.01307 -0.04776 -0.03441 -1.17144 D13 3.02668 0.00057 0.00039 -0.00136 -0.00104 3.02564 D14 -1.22162 0.00195 -0.00507 0.02458 0.01942 -1.20220 D15 0.89987 -0.00014 0.00351 -0.01414 -0.01070 0.88918 D16 0.65507 -0.00251 0.00469 -0.02563 -0.02072 0.63435 D17 -1.38263 0.00238 0.00159 -0.00567 -0.00399 -1.38662 D18 2.78042 0.00248 -0.00183 0.02579 0.02473 2.80515 D19 -1.37063 0.00014 -0.02162 0.05790 0.03575 -1.33488 D20 2.87485 0.00502 -0.02472 0.07785 0.05248 2.92734 D21 0.75473 0.00513 -0.02814 0.10932 0.08120 0.83592 D22 2.76258 -0.00049 -0.00823 0.02558 0.01711 2.77969 D23 0.72488 0.00439 -0.01132 0.04554 0.03385 0.75873 D24 -1.39525 0.00450 -0.01474 0.07701 0.06256 -1.33269 D25 -2.76848 -0.00147 0.03250 -0.14081 -0.10913 -2.87761 D26 0.11782 0.00041 0.00841 -0.03348 -0.02569 0.09214 D27 0.06071 0.00163 -0.00388 0.01440 0.00953 0.07024 D28 2.94701 0.00350 -0.02796 0.12173 0.09297 3.03998 D29 -1.87976 -0.00139 0.00824 -0.03308 -0.02472 -1.90449 D30 2.31878 -0.00038 0.00034 -0.00290 -0.00246 2.31632 D31 0.21852 -0.00064 0.00480 -0.01709 -0.01205 0.20647 D32 2.33549 -0.00077 0.00948 -0.03674 -0.02734 2.30815 D33 0.25085 0.00024 0.00157 -0.00655 -0.00508 0.24577 D34 -1.84941 -0.00002 0.00604 -0.02074 -0.01467 -1.86408 D35 0.25198 -0.00058 0.00076 -0.00893 -0.00815 0.24383 D36 -1.83266 0.00042 -0.00715 0.02126 0.01411 -1.81855 D37 2.35026 0.00016 -0.00268 0.00707 0.00452 2.35479 D38 0.86785 -0.00184 0.01448 -0.05304 -0.03859 0.82926 D39 -1.18900 -0.00006 -0.01487 0.04404 0.02926 -1.15974 D40 3.07282 -0.00150 0.00482 -0.02578 -0.02106 3.05176 D41 2.95518 0.00042 0.00881 -0.02511 -0.01634 2.93884 D42 0.89833 0.00219 -0.02054 0.07198 0.05151 0.94984 D43 -1.12303 0.00075 -0.00085 0.00216 0.00119 -1.12184 D44 -1.23440 -0.00177 0.01560 -0.05727 -0.04164 -1.27604 D45 2.99194 0.00000 -0.01375 0.03981 0.02621 3.01815 D46 0.97058 -0.00144 0.00593 -0.03001 -0.02411 0.94647 D47 -1.09798 0.00365 -0.01631 0.06246 0.04607 -1.05191 D48 0.96319 0.00380 0.01178 -0.01023 0.00130 0.96449 D49 3.02577 0.00468 -0.00487 0.03387 0.02908 3.05484 D50 1.79674 0.00602 -0.04155 0.17112 0.12901 1.92575 D51 -2.42527 0.00617 -0.01346 0.09843 0.08424 -2.34103 D52 -0.36270 0.00705 -0.03011 0.14252 0.11201 -0.25068 D53 0.81469 -0.00297 -0.00756 0.01478 0.00686 0.82155 D54 2.72426 0.01165 0.00026 0.09155 0.09113 2.81539 D55 -1.48868 0.00067 0.00159 0.01282 0.01414 -1.47454 D56 -1.24032 -0.00017 -0.03101 0.07974 0.04856 -1.19175 D57 0.66925 0.01446 -0.02319 0.15650 0.13284 0.80209 D58 2.73950 0.00348 -0.02185 0.07777 0.05584 2.79534 D59 2.88500 -0.00202 -0.02130 0.05806 0.03678 2.92178 D60 -1.48862 0.01261 -0.01348 0.13482 0.12105 -1.36756 D61 0.58163 0.00163 -0.01215 0.05610 0.04406 0.62569 D62 0.37367 0.00106 0.01116 -0.02352 -0.01162 0.36204 D63 2.41694 -0.00008 -0.00080 -0.00431 -0.00354 2.41340 D64 -1.71631 -0.00396 0.02169 -0.08531 -0.06305 -1.77936 D65 -1.71946 0.00649 0.00487 0.02044 0.02603 -1.69343 D66 0.32382 0.00536 -0.00708 0.03966 0.03411 0.35793 D67 2.47375 0.00148 0.01541 -0.04134 -0.02540 2.44835 D68 2.57541 0.00194 -0.00889 0.02839 0.01969 2.59510 D69 -1.66450 0.00080 -0.02085 0.04761 0.02777 -1.63672 D70 0.48544 -0.00308 0.00164 -0.03339 -0.03174 0.45370 D71 -2.23805 -0.00418 0.00827 -0.06128 -0.04881 -2.28685 D72 -0.22693 -0.00471 0.00208 -0.02181 -0.01965 -0.24658 D73 1.94229 -0.00125 0.01375 -0.03752 -0.02423 1.91806 D74 1.68561 0.00194 -0.00466 0.03234 0.02954 1.71515 D75 -0.31752 -0.00026 0.01469 -0.02756 -0.01092 -0.32844 D76 -2.48873 0.00252 -0.00573 0.02934 0.02503 -2.46369 D77 0.06442 -0.00059 0.00261 -0.00791 -0.00648 0.05794 D78 -1.81852 -0.01692 0.02473 -0.13892 -0.11061 -1.92913 D79 2.01184 0.01526 -0.01873 0.09852 0.07565 2.08749 D80 0.16186 0.00159 -0.01114 0.02992 0.01827 0.18013 D81 2.15892 -0.00098 -0.01906 0.05122 0.02589 2.18481 D82 -1.89578 0.00681 -0.00870 0.05529 0.05249 -1.84329 Item Value Threshold Converged? Maximum Force 0.102692 0.000450 NO RMS Force 0.010472 0.000300 NO Maximum Displacement 0.398185 0.001800 NO RMS Displacement 0.089971 0.001200 NO Predicted change in Energy=-4.467155D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.324389 1.252906 0.550931 2 6 0 -2.337883 0.305094 1.251886 3 6 0 -4.585884 0.337434 0.210168 4 6 0 -4.072284 -0.790838 -0.794443 5 6 0 -1.955372 -0.756823 0.572321 6 1 0 -4.962333 -0.151428 1.133344 7 1 0 -5.422060 0.914405 -0.224395 8 1 0 -4.483529 -0.604526 -1.807921 9 1 0 -4.437682 -1.780453 -0.456164 10 1 0 -2.144656 0.451206 2.295279 11 1 0 -1.469693 -1.607904 0.995171 12 6 0 -2.468238 -0.790291 -0.849191 13 6 0 -2.006090 0.546840 -1.496975 14 6 0 -2.786063 1.730627 -0.828437 15 8 0 -0.588881 0.804456 -1.175591 16 8 0 -1.850787 2.764699 -0.628794 17 6 0 -0.452703 2.170947 -0.689408 18 1 0 -2.084484 -1.645780 -1.484602 19 1 0 -3.529730 2.186474 1.168123 20 1 0 -3.610541 2.107617 -1.448703 21 1 0 -2.012767 0.482061 -2.594563 22 1 0 0.092039 2.745522 -1.454239 23 1 0 -0.054948 2.124567 0.329377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537166 0.000000 3 C 1.595487 2.477848 0.000000 4 C 2.558568 2.897702 1.595627 0.000000 5 C 2.431805 1.317494 2.871958 2.520023 0.000000 6 H 2.234776 2.666496 1.110385 2.217520 3.118183 7 H 2.261844 3.473156 1.104957 2.248267 3.930100 8 H 3.218361 3.846248 2.229450 1.109492 3.475676 9 H 3.384513 3.417030 2.225175 1.107829 2.875319 10 H 2.253274 1.071146 3.212511 3.847701 2.112758 11 H 3.438239 2.116416 3.756490 3.262483 1.067252 12 C 2.620685 2.373054 2.622676 1.604980 1.511571 13 C 2.535816 2.779346 3.100568 2.559705 2.446241 14 C 1.555849 2.561397 2.501808 2.830778 2.973143 15 O 3.265729 3.033318 4.256109 3.850237 2.712948 16 O 2.418423 3.134307 3.751830 4.195752 3.722194 17 C 3.260034 3.286934 4.610227 4.678094 3.524459 18 H 3.752751 3.370236 3.614192 2.271253 2.244515 19 H 1.137822 2.228700 2.334971 3.606995 3.390660 20 H 2.193388 3.487396 2.614707 3.007042 3.876743 21 H 3.494093 3.864220 3.808985 3.017004 3.401071 22 H 4.233271 4.379878 5.518342 5.502977 4.534893 23 H 3.390887 3.061584 4.872107 5.089356 3.460208 6 7 8 9 10 6 H 0.000000 7 H 1.786282 0.000000 8 H 3.014232 2.386535 0.000000 9 H 2.335704 2.878363 1.792248 0.000000 10 H 3.106858 4.159890 4.839540 4.220036 0.000000 11 H 3.786680 4.844646 4.236426 3.308339 2.527012 12 C 3.249476 3.467192 2.239435 2.239106 3.396131 13 C 4.018150 3.663798 2.749552 3.523097 3.795989 14 C 3.482365 2.824812 3.048561 3.897963 3.435974 15 O 5.037060 4.927117 4.189672 4.691758 3.819968 16 O 4.614179 4.042415 4.435465 5.232612 3.740162 17 C 5.390048 5.146809 5.020147 5.616762 3.837782 18 H 4.167582 4.391137 2.635177 2.571645 4.323016 19 H 2.742143 2.671737 4.190018 4.381688 2.489993 20 H 3.687492 2.490841 2.871736 4.097119 4.348553 21 H 4.795679 4.174674 2.811431 3.946129 4.891717 22 H 6.374526 5.938922 5.681878 6.480661 4.932096 23 H 5.468906 5.529651 5.623906 5.922381 3.321412 11 12 13 14 15 11 H 0.000000 12 C 2.251057 0.000000 13 C 3.337879 1.555996 0.000000 14 C 4.025440 2.540959 1.567372 0.000000 15 O 3.362666 2.486310 1.475850 2.409547 0.000000 16 O 4.679974 3.614938 2.386788 1.408511 2.394566 17 C 4.260492 3.585644 2.388074 2.378609 1.456783 18 H 2.555128 1.132641 2.194055 3.510398 2.887208 19 H 4.320992 3.749326 3.480320 2.178781 4.006439 20 H 4.935672 3.172088 2.238888 1.098461 3.302007 21 H 4.189162 2.207410 1.099519 2.296978 2.035895 22 H 5.233636 4.407162 3.039437 3.115303 2.075822 23 H 4.046742 3.963507 3.103504 2.992442 2.071885 16 17 18 19 20 16 O 0.000000 17 C 1.520149 0.000000 18 H 4.498816 4.226399 0.000000 19 H 2.526282 3.594267 4.879739 0.000000 20 H 2.049571 3.248458 4.051929 2.619260 0.000000 21 H 3.016774 2.985925 2.401013 4.400455 2.551139 22 H 2.110995 1.100839 4.901195 4.506276 3.757134 23 H 2.133752 1.094662 4.650274 3.575113 3.975437 21 22 23 21 H 0.000000 22 H 3.294511 0.000000 23 H 3.883337 1.894328 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 0.559057 1.189923 -0.508839 2 6 0 0.545149 0.086817 -1.579281 3 6 0 2.003795 1.081363 0.159385 4 6 0 2.087475 -0.363026 0.832264 5 6 0 0.758463 -1.144242 -1.161212 6 1 0 2.790828 1.157889 -0.620151 7 1 0 2.189350 1.881970 0.897984 8 1 0 2.064115 -0.262874 1.936979 9 1 0 3.045898 -0.844500 0.554964 10 1 0 0.536427 0.377140 -2.610295 11 1 0 1.004538 -1.967995 -1.793592 12 6 0 0.858108 -1.270778 0.341754 13 6 0 -0.454524 -0.654422 0.905871 14 6 0 -0.443463 0.890660 0.642709 15 8 0 -1.617870 -1.154229 0.147615 16 8 0 -1.744250 1.235682 0.226997 17 6 0 -2.453861 -0.025457 -0.238659 18 1 0 0.953410 -2.328507 0.735458 19 1 0 0.276485 2.204632 -0.939137 20 1 0 -0.184546 1.477364 1.534536 21 1 0 -0.649090 -0.999508 1.931542 22 1 0 -3.386661 -0.085442 0.342834 23 1 0 -2.504992 -0.006816 -1.331967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0038184 1.1521357 1.0325037 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 385.6829472900 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999575 -0.007275 -0.014766 0.024058 Ang= -3.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.917448685237E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9976 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010162556 -0.007945097 0.004946296 2 6 -0.026283586 0.030949705 0.014436279 3 6 0.025876067 -0.006650737 -0.007460651 4 6 0.012354465 0.016839373 0.010549723 5 6 -0.007275077 -0.026385847 -0.018447870 6 1 0.002221457 0.004532836 -0.004179523 7 1 0.006350640 -0.001943798 0.001611186 8 1 0.003435893 -0.001618381 0.005799946 9 1 0.003855426 0.005041768 -0.001853043 10 1 0.003026880 0.006432936 0.004229409 11 1 0.010255199 -0.004238790 -0.002376220 12 6 -0.011535146 -0.002864390 -0.008285808 13 6 0.004225433 0.001527525 0.004539659 14 6 0.001982479 -0.023163697 0.002690826 15 8 -0.014321811 0.015023864 0.001557700 16 8 0.045245283 -0.004275218 -0.004692481 17 6 -0.033556544 -0.004398892 -0.006655664 18 1 -0.006026385 0.007423472 0.011931953 19 1 -0.002925635 -0.017230838 -0.006236349 20 1 0.001267443 0.006703338 -0.003612007 21 1 -0.003959647 0.004442382 -0.001505267 22 1 -0.002752879 0.000200531 0.004580446 23 1 -0.001297400 0.001597954 -0.001568539 ------------------------------------------------------------------- Cartesian Forces: Max 0.045245283 RMS 0.012070202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036520936 RMS 0.006694177 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.91D-02 DEPred=-4.47D-02 R= 4.27D-01 Trust test= 4.27D-01 RLast= 6.71D-01 DXMaxT set to 2.19D+00 ITU= 0 0 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00253 0.00299 0.00331 0.00590 Eigenvalues --- 0.00905 0.02134 0.02550 0.03078 0.03568 Eigenvalues --- 0.04002 0.04313 0.04406 0.04580 0.04834 Eigenvalues --- 0.04935 0.05070 0.05454 0.06224 0.06593 Eigenvalues --- 0.06956 0.07252 0.07513 0.07900 0.08016 Eigenvalues --- 0.08320 0.08708 0.08955 0.09353 0.09993 Eigenvalues --- 0.10364 0.11489 0.12115 0.13675 0.14809 Eigenvalues --- 0.15665 0.16057 0.16399 0.17911 0.18702 Eigenvalues --- 0.19242 0.20717 0.22759 0.23657 0.24937 Eigenvalues --- 0.25890 0.26753 0.28133 0.31758 0.33652 Eigenvalues --- 0.33952 0.34077 0.34165 0.34809 0.35248 Eigenvalues --- 0.37022 0.37209 0.37229 0.37255 0.37515 Eigenvalues --- 0.39792 0.51156 0.59124 RFO step: Lambda=-2.26748032D-02 EMin= 2.44521302D-03 Quartic linear search produced a step of -0.28921. Iteration 1 RMS(Cart)= 0.04519576 RMS(Int)= 0.00105008 Iteration 2 RMS(Cart)= 0.00106080 RMS(Int)= 0.00049160 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00049160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90482 -0.01714 -0.00828 -0.05590 -0.06402 2.84081 R2 3.01503 -0.02770 -0.02199 -0.10161 -0.12341 2.89162 R3 2.94013 0.00210 0.01944 -0.00520 0.01388 2.95401 R4 2.15017 -0.01699 -0.00829 -0.07710 -0.08539 2.06478 R5 2.48970 0.02958 0.02022 0.10056 0.12015 2.60985 R6 2.02417 0.00554 0.00493 0.01873 0.02366 2.04783 R7 3.01530 -0.01969 -0.00871 -0.09541 -0.10317 2.91212 R8 2.09832 -0.00622 -0.00349 -0.01509 -0.01858 2.07974 R9 2.08807 -0.00645 -0.00458 -0.01602 -0.02061 2.06746 R10 2.09664 -0.00684 -0.00427 -0.01644 -0.02070 2.07593 R11 2.09349 -0.00634 -0.00434 -0.01512 -0.01947 2.07403 R12 3.03297 -0.02686 -0.02239 -0.09733 -0.11931 2.91367 R13 2.01681 0.00711 0.00486 0.02141 0.02627 2.04308 R14 2.85645 -0.00625 -0.00080 -0.00519 -0.00663 2.84983 R15 2.94041 -0.00228 0.00551 -0.01639 -0.01061 2.92980 R16 2.14038 -0.01434 -0.00496 -0.05947 -0.06443 2.07595 R17 2.96190 -0.01558 -0.00898 -0.03735 -0.04696 2.91494 R18 2.78895 -0.01617 0.00866 -0.04418 -0.03531 2.75364 R19 2.07779 0.00126 0.00454 0.00347 0.00801 2.08580 R20 2.66170 0.01021 -0.01765 0.15584 0.13770 2.79940 R21 2.07579 0.00339 0.00007 0.01184 0.01191 2.08770 R22 2.75292 -0.01365 -0.00508 -0.04645 -0.05107 2.70185 R23 2.87267 -0.03652 -0.09932 0.00784 -0.09140 2.78127 R24 2.08028 -0.00444 -0.00382 0.00534 0.00152 2.08181 R25 2.06861 -0.00200 -0.00354 0.01059 0.00705 2.07567 A1 1.82453 0.00042 0.00434 -0.00296 0.00167 1.82620 A2 1.95148 0.00581 0.01617 0.01694 0.03381 1.98529 A3 1.95452 -0.00437 -0.01312 -0.01080 -0.02497 1.92955 A4 1.83423 -0.00628 0.00494 -0.01515 -0.01040 1.82383 A5 2.03080 0.00162 -0.00396 -0.01422 -0.01787 2.01292 A6 1.86650 0.00302 -0.00644 0.02642 0.01988 1.88638 A7 2.03544 -0.00624 -0.01021 -0.03094 -0.04083 1.99461 A8 2.06673 0.00003 -0.00099 0.00681 0.00615 2.07288 A9 2.16519 0.00651 0.00378 0.03606 0.04041 2.20561 A10 1.86053 0.00536 -0.00524 0.02989 0.02508 1.88561 A11 1.92102 -0.00277 0.00349 -0.01707 -0.01407 1.90695 A12 1.96353 -0.00214 -0.00181 -0.01319 -0.01494 1.94860 A13 1.89786 0.00119 -0.00400 0.01501 0.01108 1.90894 A14 1.94464 -0.00294 0.00144 -0.01337 -0.01200 1.93263 A15 1.87581 0.00129 0.00588 -0.00077 0.00506 1.88087 A16 1.91460 -0.00134 -0.00414 0.00553 0.00134 1.91593 A17 1.91053 0.00008 0.00142 0.00179 0.00301 1.91354 A18 1.92083 0.00462 -0.00249 0.01522 0.01341 1.93423 A19 1.88250 0.00098 0.00663 -0.00270 0.00393 1.88643 A20 1.91689 -0.00234 0.00038 -0.01218 -0.01214 1.90476 A21 1.91810 -0.00209 -0.00171 -0.00803 -0.00983 1.90827 A22 2.17793 0.00571 0.00075 0.03178 0.03287 2.21080 A23 1.98713 -0.00463 -0.01300 -0.00965 -0.02351 1.96362 A24 2.10522 -0.00082 0.00745 -0.01053 -0.00269 2.10253 A25 1.88286 -0.00218 0.00235 -0.01243 -0.01011 1.87275 A26 1.88739 -0.00586 0.00385 -0.01136 -0.00738 1.88001 A27 1.93638 0.00309 -0.00322 -0.00434 -0.00747 1.92891 A28 1.84597 0.00677 0.01387 0.02690 0.04114 1.88711 A29 2.01456 -0.00335 -0.00356 -0.01578 -0.01995 1.99461 A30 1.89113 0.00135 -0.01239 0.01832 0.00574 1.89687 A31 1.90039 0.00031 -0.00154 -0.01197 -0.01437 1.88602 A32 1.92256 0.00241 0.02321 -0.01716 0.00684 1.92940 A33 1.94244 0.00184 -0.01057 0.03289 0.02249 1.96494 A34 1.82672 -0.00301 -0.02969 0.02873 -0.00114 1.82558 A35 2.05699 -0.00251 0.00879 -0.02445 -0.01547 2.04152 A36 1.80647 0.00104 0.01183 -0.00900 0.00230 1.80877 A37 1.89487 0.00248 -0.01486 0.02309 0.00845 1.90332 A38 1.90658 0.00309 -0.00025 0.02847 0.02795 1.93453 A39 1.92442 -0.00017 -0.00305 0.00259 -0.00001 1.92440 A40 1.85929 -0.00232 0.01104 -0.03760 -0.02654 1.83275 A41 1.97346 -0.00240 -0.00154 0.00167 -0.00001 1.97345 A42 1.90336 -0.00054 0.00841 -0.01807 -0.00960 1.89376 A43 1.90305 0.00218 0.00033 0.03001 0.03109 1.93414 A44 1.89472 -0.00328 0.01053 -0.02583 -0.01622 1.87850 A45 1.86891 0.00578 0.01051 0.00254 0.01326 1.88217 A46 1.87966 0.00066 0.00825 -0.00884 -0.00002 1.87964 A47 1.88055 0.00094 0.01879 -0.02009 -0.00124 1.87931 A48 1.85349 -0.00389 -0.03380 0.03346 0.00026 1.85376 A49 1.88980 -0.00189 -0.03309 0.04194 0.00945 1.89925 A50 2.08165 -0.00074 0.02304 -0.04459 -0.01861 2.06304 D1 1.01637 -0.00162 0.00393 0.00329 0.00653 1.02290 D2 -1.94285 -0.00403 0.03519 -0.06862 -0.03335 -1.97621 D3 -0.95890 0.00285 -0.01260 0.01493 0.00215 -0.95675 D4 2.36506 0.00044 0.01866 -0.05697 -0.03773 2.32733 D5 -3.05339 -0.00205 -0.00598 -0.02327 -0.02937 -3.08276 D6 0.27057 -0.00445 0.02529 -0.09518 -0.06925 0.20132 D7 -1.09223 -0.00493 -0.01569 -0.01970 -0.03567 -1.12790 D8 0.96311 -0.00193 -0.02160 0.00615 -0.01573 0.94738 D9 3.05449 -0.00360 -0.01289 -0.01525 -0.02833 3.02616 D10 0.96503 -0.00095 0.00716 -0.00857 -0.00149 0.96353 D11 3.02036 0.00206 0.00124 0.01727 0.01844 3.03881 D12 -1.17144 0.00038 0.00995 -0.00412 0.00584 -1.16560 D13 3.02564 -0.00067 0.00030 0.00574 0.00603 3.03167 D14 -1.20220 0.00234 -0.00562 0.03158 0.02597 -1.17624 D15 0.88918 0.00067 0.00309 0.01019 0.01337 0.90254 D16 0.63435 0.00420 0.00599 0.04218 0.04842 0.68277 D17 -1.38662 0.00392 0.00115 0.05879 0.06005 -1.32657 D18 2.80515 0.00275 -0.00715 0.06162 0.05418 2.85933 D19 -1.33488 0.00446 -0.01034 0.04613 0.03658 -1.29830 D20 2.92734 0.00419 -0.01518 0.06274 0.04821 2.97555 D21 0.83592 0.00302 -0.02348 0.06557 0.04234 0.87826 D22 2.77969 0.00442 -0.00495 0.05709 0.05285 2.83254 D23 0.75873 0.00414 -0.00979 0.07370 0.06448 0.82320 D24 -1.33269 0.00298 -0.01809 0.07653 0.05860 -1.27409 D25 -2.87761 -0.00232 0.03156 -0.09628 -0.06476 -2.94237 D26 0.09214 -0.00082 0.00743 -0.02118 -0.01337 0.07876 D27 0.07024 -0.00062 -0.00276 -0.02383 -0.02624 0.04400 D28 3.03998 0.00088 -0.02689 0.05127 0.02515 3.06513 D29 -1.90449 0.00036 0.00715 -0.00960 -0.00257 -1.90706 D30 2.31632 -0.00008 0.00071 -0.01067 -0.00997 2.30635 D31 0.20647 -0.00046 0.00349 -0.01147 -0.00823 0.19824 D32 2.30815 0.00006 0.00791 -0.01377 -0.00603 2.30212 D33 0.24577 -0.00038 0.00147 -0.01483 -0.01343 0.23234 D34 -1.86408 -0.00077 0.00424 -0.01564 -0.01169 -1.87577 D35 0.24383 -0.00053 0.00236 -0.01427 -0.01196 0.23187 D36 -1.81855 -0.00097 -0.00408 -0.01534 -0.01935 -1.83790 D37 2.35479 -0.00135 -0.00131 -0.01615 -0.01762 2.33717 D38 0.82926 0.00371 0.01116 0.01710 0.02824 0.85750 D39 -1.15974 -0.00016 -0.00846 -0.00232 -0.01086 -1.17060 D40 3.05176 0.00000 0.00609 -0.01514 -0.00905 3.04271 D41 2.93884 0.00349 0.00473 0.02588 0.03058 2.96942 D42 0.94984 -0.00038 -0.01490 0.00646 -0.00852 0.94131 D43 -1.12184 -0.00022 -0.00034 -0.00636 -0.00671 -1.12856 D44 -1.27604 0.00200 0.01204 0.01031 0.02231 -1.25373 D45 3.01815 -0.00187 -0.00758 -0.00912 -0.01679 3.00135 D46 0.94647 -0.00171 0.00697 -0.02193 -0.01498 0.93148 D47 -1.05191 0.00281 -0.01332 0.01985 0.00738 -1.04453 D48 0.96449 -0.00161 -0.00038 0.01424 0.01439 0.97888 D49 3.05484 0.00289 -0.00841 0.04694 0.03867 3.09351 D50 1.92575 0.00498 -0.03731 0.09611 0.05924 1.98500 D51 -2.34103 0.00056 -0.02436 0.09050 0.06626 -2.27478 D52 -0.25068 0.00506 -0.03240 0.12320 0.09054 -0.16014 D53 0.82155 -0.00090 -0.00198 0.01741 0.01496 0.83651 D54 2.81539 -0.00303 -0.02636 0.03580 0.00925 2.82464 D55 -1.47454 0.00073 -0.00409 0.03366 0.02966 -1.44487 D56 -1.19175 0.00099 -0.01404 0.02369 0.00959 -1.18217 D57 0.80209 -0.00114 -0.03842 0.04207 0.00388 0.80597 D58 2.79534 0.00262 -0.01615 0.03993 0.02429 2.81964 D59 2.92178 0.00021 -0.01064 0.01618 0.00504 2.92681 D60 -1.36756 -0.00192 -0.03501 0.03456 -0.00067 -1.36823 D61 0.62569 0.00184 -0.01274 0.03242 0.01975 0.64543 D62 0.36204 -0.00213 0.00336 -0.03718 -0.03376 0.32828 D63 2.41340 0.00152 0.00102 -0.01211 -0.01108 2.40232 D64 -1.77936 -0.00209 0.01824 -0.05828 -0.03989 -1.81925 D65 -1.69343 -0.00349 -0.00753 -0.02666 -0.03430 -1.72773 D66 0.35793 0.00016 -0.00986 -0.00159 -0.01162 0.34631 D67 2.44835 -0.00345 0.00735 -0.04776 -0.04043 2.40792 D68 2.59510 -0.00137 -0.00569 -0.02263 -0.02836 2.56674 D69 -1.63672 0.00228 -0.00803 0.00244 -0.00568 -1.64240 D70 0.45370 -0.00132 0.00918 -0.04373 -0.03448 0.41921 D71 -2.28685 -0.00030 0.01412 0.00663 0.01982 -2.26703 D72 -0.24658 -0.00042 0.00568 0.00005 0.00567 -0.24091 D73 1.91806 -0.00418 0.00701 -0.01858 -0.01128 1.90678 D74 1.71515 0.00118 -0.00854 0.01541 0.00618 1.72134 D75 -0.32844 -0.00205 0.00316 -0.00587 -0.00316 -0.33160 D76 -2.46369 0.00252 -0.00724 0.02486 0.01730 -2.44639 D77 0.05794 -0.00179 0.00187 -0.02127 -0.01938 0.03856 D78 -1.92913 -0.00042 0.03199 -0.05686 -0.02617 -1.95529 D79 2.08749 -0.00058 -0.02188 0.01875 -0.00212 2.08537 D80 0.18013 0.00206 -0.00528 0.01750 0.01194 0.19207 D81 2.18481 0.00364 -0.00749 0.02440 0.01825 2.20306 D82 -1.84329 -0.00107 -0.01518 0.01857 0.00151 -1.84178 Item Value Threshold Converged? Maximum Force 0.036521 0.000450 NO RMS Force 0.006694 0.000300 NO Maximum Displacement 0.164792 0.001800 NO RMS Displacement 0.045379 0.001200 NO Predicted change in Energy=-1.767438D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.348549 1.221124 0.558010 2 6 0 -2.403073 0.320943 1.303419 3 6 0 -4.531896 0.322052 0.193581 4 6 0 -4.025739 -0.763022 -0.776569 5 6 0 -1.980330 -0.779414 0.583785 6 1 0 -4.919158 -0.155976 1.106122 7 1 0 -5.349160 0.893343 -0.256592 8 1 0 -4.425083 -0.577342 -1.782963 9 1 0 -4.379909 -1.747779 -0.445835 10 1 0 -2.228666 0.505555 2.356904 11 1 0 -1.446707 -1.636984 0.969410 12 6 0 -2.485097 -0.768530 -0.837252 13 6 0 -2.034250 0.559050 -1.499034 14 6 0 -2.794411 1.715390 -0.817565 15 8 0 -0.630255 0.822747 -1.211659 16 8 0 -1.782088 2.779842 -0.626187 17 6 0 -0.453513 2.153503 -0.719666 18 1 0 -2.126887 -1.606748 -1.450344 19 1 0 -3.596336 2.099270 1.159103 20 1 0 -3.614745 2.119084 -1.437716 21 1 0 -2.070751 0.516935 -2.601385 22 1 0 0.101417 2.721787 -1.483031 23 1 0 -0.023771 2.081982 0.288638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503291 0.000000 3 C 1.530179 2.400755 0.000000 4 C 2.485262 2.852082 1.541030 0.000000 5 C 2.423806 1.381075 2.806416 2.456528 0.000000 6 H 2.159548 2.568475 1.100552 2.170537 3.049298 7 H 2.184826 3.382411 1.094052 2.182972 3.854006 8 H 3.142222 3.797524 2.174176 1.098536 3.408687 9 H 3.299363 3.353711 2.171671 1.097528 2.784929 10 H 2.236559 1.083666 3.165203 3.828501 2.203807 11 H 3.457605 2.204467 3.736057 3.234758 1.081151 12 C 2.578959 2.403362 2.537985 1.541846 1.508063 13 C 2.529260 2.836630 3.026441 2.497170 2.476394 14 C 1.563194 2.568307 2.445947 2.767739 2.974988 15 O 3.267959 3.117741 4.177104 3.772702 2.759210 16 O 2.507134 3.186720 3.778120 4.196245 3.764522 17 C 3.298942 3.354391 4.563051 4.611958 3.554175 18 H 3.677337 3.372756 3.493827 2.184372 2.200828 19 H 1.092634 2.146427 2.228454 3.481943 3.351012 20 H 2.204568 3.495037 2.594537 2.985393 3.893465 21 H 3.480004 3.923818 3.729215 2.964830 3.440059 22 H 4.280199 4.449812 5.480633 5.447605 4.567692 23 H 3.444965 3.129236 4.840411 5.024387 3.478911 6 7 8 9 10 6 H 0.000000 7 H 1.772840 0.000000 8 H 2.961160 2.312279 0.000000 9 H 2.287618 2.819713 1.777603 0.000000 10 H 3.039874 4.088793 4.809929 4.190550 0.000000 11 H 3.777564 4.809862 4.191554 3.258661 2.669657 12 C 3.174362 3.361821 2.166672 2.168513 3.448432 13 C 3.952315 3.555846 2.662346 3.454389 3.861207 14 C 3.423030 2.741750 2.974509 3.826947 3.443984 15 O 4.972394 4.815102 4.085017 4.610206 3.923031 16 O 4.632616 4.052096 4.426538 5.223078 3.777651 17 C 5.348755 5.076396 4.935735 5.541802 3.915633 18 H 4.054261 4.249534 2.540082 2.470837 4.355149 19 H 2.615110 2.555552 4.062858 4.241414 2.417680 20 H 3.653561 2.430163 2.836646 4.064718 4.350154 21 H 4.723541 4.048173 2.722157 3.886841 4.960817 22 H 6.339670 5.878448 5.609226 6.413663 5.008600 23 H 5.444406 5.483603 5.543923 5.846576 3.409458 11 12 13 14 15 11 H 0.000000 12 C 2.257542 0.000000 13 C 3.355740 1.550383 0.000000 14 C 4.030880 2.503183 1.542520 0.000000 15 O 3.387320 2.472405 1.457163 2.373962 0.000000 16 O 4.708159 3.623495 2.399451 1.481378 2.345147 17 C 4.266990 3.560820 2.376641 2.383554 1.429757 18 H 2.513717 1.098547 2.168325 3.447115 2.863447 19 H 4.314681 3.666682 3.446459 2.167409 4.005952 20 H 4.960110 3.158319 2.221583 1.104765 3.261713 21 H 4.216560 2.221772 1.103759 2.267597 2.024819 22 H 5.235460 4.391970 3.039533 3.137116 2.053129 23 H 4.039666 3.930798 3.091459 3.005748 2.050459 16 17 18 19 20 16 O 0.000000 17 C 1.471784 0.000000 18 H 4.476639 4.180139 0.000000 19 H 2.634754 3.661973 4.764773 0.000000 20 H 2.110405 3.241938 4.011946 2.596960 0.000000 21 H 3.017530 2.972319 2.416211 4.355739 2.510961 22 H 2.070059 1.101644 4.868534 4.587131 3.764991 23 H 2.101331 1.098395 4.588451 3.677122 3.984566 21 22 23 21 H 0.000000 22 H 3.290958 0.000000 23 H 3.871916 1.887812 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 0.603661 1.203270 -0.438992 2 6 0 0.630724 0.226297 -1.581216 3 6 0 1.959170 1.030552 0.249639 4 6 0 2.021263 -0.395669 0.829994 5 6 0 0.824317 -1.087133 -1.200702 6 1 0 2.762082 1.158141 -0.492161 7 1 0 2.110017 1.775714 1.036360 8 1 0 1.965708 -0.353556 1.926315 9 1 0 2.974675 -0.864624 0.554940 10 1 0 0.636585 0.609206 -2.594961 11 1 0 1.047620 -1.921519 -1.850950 12 6 0 0.857209 -1.255220 0.297604 13 6 0 -0.459567 -0.677003 0.876788 14 6 0 -0.444375 0.850976 0.666035 15 8 0 -1.605194 -1.142669 0.106063 16 8 0 -1.815451 1.190284 0.219379 17 6 0 -2.444250 -0.047495 -0.269153 18 1 0 0.962164 -2.295954 0.633254 19 1 0 0.388490 2.211337 -0.801417 20 1 0 -0.227921 1.413557 1.591862 21 1 0 -0.668484 -1.039396 1.898213 22 1 0 -3.393024 -0.148576 0.281510 23 1 0 -2.481664 -0.016699 -1.366478 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0450062 1.1531428 1.0445998 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 387.4086938959 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999668 -0.023031 0.011054 -0.003229 Ang= -2.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.999265581601E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9973 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 0.010653632 0.012940612 -0.003718505 2 6 0.017597622 -0.040228457 -0.015654755 3 6 -0.008168733 -0.004887633 -0.001004576 4 6 -0.006060515 -0.001536196 -0.003829131 5 6 -0.016240900 0.031546844 0.027310646 6 1 -0.004519867 -0.000044309 0.002672699 7 1 -0.004473816 0.002165907 -0.000298173 8 1 -0.003079421 -0.002266333 -0.003274841 9 1 -0.001797904 -0.003895327 -0.000833973 10 1 0.003354261 -0.000599745 -0.005242167 11 1 0.002583930 0.006155096 -0.002170795 12 6 0.011663353 -0.001677649 -0.000620355 13 6 0.006357143 0.003541081 0.000992395 14 6 0.017659697 0.011788486 0.008087492 15 8 -0.001862738 -0.006359391 -0.004003177 16 8 -0.004575649 -0.026210250 -0.005875676 17 6 -0.018530193 0.007152756 0.000306975 18 1 0.003389289 -0.006348321 0.000250443 19 1 -0.006161665 0.006540671 0.004580624 20 1 0.005743334 0.008290477 0.000612750 21 1 -0.003849532 0.001558989 -0.000639509 22 1 0.000160380 0.000935166 0.003305547 23 1 0.000158289 0.001437526 -0.000953939 ------------------------------------------------------------------- Cartesian Forces: Max 0.040228457 RMS 0.010070644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037484227 RMS 0.005140746 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -8.18D-03 DEPred=-1.77D-02 R= 4.63D-01 Trust test= 4.63D-01 RLast= 4.47D-01 DXMaxT set to 2.19D+00 ITU= 0 0 0 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00245 0.00282 0.00323 0.00583 Eigenvalues --- 0.00962 0.02107 0.02540 0.03032 0.03564 Eigenvalues --- 0.03969 0.04321 0.04466 0.04611 0.04812 Eigenvalues --- 0.04853 0.05028 0.05436 0.06213 0.06554 Eigenvalues --- 0.06923 0.07389 0.07570 0.07989 0.08056 Eigenvalues --- 0.08399 0.08725 0.08993 0.09315 0.10038 Eigenvalues --- 0.10386 0.11596 0.12354 0.14992 0.15322 Eigenvalues --- 0.15783 0.16117 0.16442 0.18136 0.19049 Eigenvalues --- 0.19744 0.22304 0.23543 0.24436 0.25257 Eigenvalues --- 0.26608 0.27986 0.29792 0.31750 0.33394 Eigenvalues --- 0.33908 0.34076 0.34155 0.35154 0.35931 Eigenvalues --- 0.36966 0.37186 0.37229 0.37294 0.37511 Eigenvalues --- 0.39644 0.50630 0.60354 RFO step: Lambda=-1.12482368D-02 EMin= 2.43485149D-03 Quartic linear search produced a step of -0.31877. Iteration 1 RMS(Cart)= 0.05121995 RMS(Int)= 0.00251360 Iteration 2 RMS(Cart)= 0.00240675 RMS(Int)= 0.00076090 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00076089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84081 0.01182 0.02041 -0.00455 0.01583 2.85664 R2 2.89162 0.01648 0.03934 0.00385 0.04311 2.93473 R3 2.95401 -0.00207 -0.00442 -0.00413 -0.00871 2.94529 R4 2.06478 0.00917 0.02722 -0.00174 0.02548 2.09026 R5 2.60985 -0.03748 -0.03830 -0.03879 -0.07616 2.53369 R6 2.04783 -0.00466 -0.00754 -0.00208 -0.00962 2.03821 R7 2.91212 0.00752 0.03289 -0.01224 0.02023 2.93235 R8 2.07974 0.00383 0.00592 0.00036 0.00628 2.08602 R9 2.06746 0.00460 0.00657 0.00158 0.00815 2.07560 R10 2.07593 0.00374 0.00660 -0.00044 0.00616 2.08209 R11 2.07403 0.00382 0.00621 0.00031 0.00652 2.08055 R12 2.91367 0.01377 0.03803 -0.00835 0.02949 2.94316 R13 2.04308 -0.00438 -0.00837 0.00019 -0.00818 2.03490 R14 2.84983 0.00444 0.00211 0.00750 0.01041 2.86024 R15 2.92980 0.00200 0.00338 0.00995 0.01306 2.94286 R16 2.07595 0.00581 0.02054 -0.00515 0.01539 2.09134 R17 2.91494 0.00007 0.01497 -0.00551 0.00876 2.92370 R18 2.75364 -0.00616 0.01126 -0.00398 0.00693 2.76057 R19 2.08580 0.00071 -0.00255 0.00354 0.00098 2.08679 R20 2.79940 -0.02750 -0.04389 -0.05804 -0.10181 2.69759 R21 2.08770 -0.00158 -0.00380 0.00272 -0.00108 2.08663 R22 2.70185 0.00195 0.01628 -0.00210 0.01429 2.71614 R23 2.78127 -0.01687 0.02913 -0.08627 -0.05672 2.72455 R24 2.08181 -0.00173 -0.00049 -0.00213 -0.00262 2.07919 R25 2.07567 -0.00091 -0.00225 0.00141 -0.00084 2.07483 A1 1.82620 -0.00054 -0.00053 0.00017 0.00002 1.82622 A2 1.98529 -0.00556 -0.01078 -0.01588 -0.02678 1.95851 A3 1.92955 0.00417 0.00796 0.00880 0.01695 1.94650 A4 1.82383 0.00482 0.00331 0.00908 0.01227 1.83610 A5 2.01292 -0.00274 0.00570 -0.02280 -0.01724 1.99569 A6 1.88638 -0.00052 -0.00634 0.01829 0.01219 1.89857 A7 1.99461 0.00513 0.01302 0.00058 0.01273 2.00734 A8 2.07288 0.00004 -0.00196 0.01057 0.00465 2.07752 A9 2.20561 -0.00487 -0.01288 0.00954 -0.00732 2.19829 A10 1.88561 -0.00337 -0.00800 0.01475 0.00616 1.89178 A11 1.90695 0.00122 0.00448 -0.00688 -0.00208 1.90487 A12 1.94860 0.00119 0.00476 -0.00430 0.00047 1.94907 A13 1.90894 -0.00018 -0.00353 0.00771 0.00446 1.91340 A14 1.93263 0.00321 0.00383 0.00247 0.00627 1.93890 A15 1.88087 -0.00204 -0.00161 -0.01371 -0.01539 1.86549 A16 1.91593 0.00297 -0.00043 0.00928 0.00874 1.92467 A17 1.91354 0.00033 -0.00096 0.00675 0.00617 1.91971 A18 1.93423 -0.00408 -0.00427 -0.00318 -0.00793 1.92630 A19 1.88643 -0.00211 -0.00125 -0.01206 -0.01337 1.87306 A20 1.90476 0.00155 0.00387 0.00006 0.00421 1.90897 A21 1.90827 0.00139 0.00313 -0.00115 0.00205 1.91032 A22 2.21080 -0.00361 -0.01048 0.00536 -0.00977 2.20103 A23 1.96362 0.00579 0.00750 0.01879 0.02591 1.98953 A24 2.10253 -0.00193 0.00086 -0.00654 -0.01033 2.09220 A25 1.87275 0.00202 0.00322 0.00290 0.00631 1.87907 A26 1.88001 0.00301 0.00235 -0.01219 -0.01015 1.86987 A27 1.92891 -0.00217 0.00238 0.00330 0.00577 1.93469 A28 1.88711 -0.00619 -0.01312 -0.00040 -0.01328 1.87383 A29 1.99461 0.00167 0.00636 -0.01631 -0.01013 1.98448 A30 1.89687 0.00169 -0.00183 0.02218 0.02050 1.91737 A31 1.88602 0.00120 0.00458 0.00633 0.01000 1.89602 A32 1.92940 -0.00217 -0.00218 -0.01608 -0.01766 1.91174 A33 1.96494 0.00159 -0.00717 0.02384 0.01725 1.98219 A34 1.82558 -0.00129 0.00036 -0.00461 -0.00440 1.82118 A35 2.04152 -0.00067 0.00493 -0.02721 -0.02199 2.01953 A36 1.80877 0.00085 -0.00073 0.01483 0.01392 1.82269 A37 1.90332 -0.00181 -0.00269 0.01455 0.01085 1.91417 A38 1.93453 -0.00066 -0.00891 0.01461 0.00587 1.94040 A39 1.92440 0.00232 0.00000 0.01219 0.01200 1.93641 A40 1.83275 0.00173 0.00846 0.00094 0.00930 1.84205 A41 1.97345 0.00206 0.00000 0.00608 0.00637 1.97982 A42 1.89376 -0.00374 0.00306 -0.04889 -0.04557 1.84819 A43 1.93414 -0.00731 -0.00991 -0.01493 -0.02590 1.90825 A44 1.87850 0.00476 0.00517 0.02291 0.02806 1.90657 A45 1.88217 0.00227 -0.00423 0.00924 0.00503 1.88720 A46 1.87964 0.00167 0.00001 0.01187 0.01168 1.89132 A47 1.87931 0.00043 0.00040 -0.00229 -0.00173 1.87758 A48 1.85376 -0.00067 -0.00008 0.00443 0.00433 1.85809 A49 1.89925 -0.00143 -0.00301 0.00807 0.00501 1.90426 A50 2.06304 -0.00185 0.00593 -0.02827 -0.02232 2.04072 D1 1.02290 0.00093 -0.00208 0.00886 0.00705 1.02995 D2 -1.97621 -0.00076 0.01063 -0.13692 -0.12673 -2.10294 D3 -0.95675 -0.00185 -0.00069 0.00550 0.00508 -0.95167 D4 2.32733 -0.00354 0.01203 -0.14028 -0.12870 2.19863 D5 -3.08276 -0.00033 0.00936 -0.01363 -0.00410 -3.08686 D6 0.20132 -0.00202 0.02208 -0.15941 -0.13789 0.06343 D7 -1.12790 0.00537 0.01137 0.02402 0.03519 -1.09271 D8 0.94738 0.00388 0.00502 0.03793 0.04295 0.99032 D9 3.02616 0.00288 0.00903 0.01376 0.02286 3.04901 D10 0.96353 0.00103 0.00048 0.01028 0.01050 0.97403 D11 3.03881 -0.00045 -0.00588 0.02419 0.01826 3.05707 D12 -1.16560 -0.00146 -0.00186 0.00002 -0.00183 -1.16743 D13 3.03167 0.00215 -0.00192 0.02648 0.02422 3.05589 D14 -1.17624 0.00067 -0.00828 0.04039 0.03198 -1.14425 D15 0.90254 -0.00034 -0.00426 0.01622 0.01189 0.91443 D16 0.68277 -0.00129 -0.01544 0.06547 0.04990 0.73267 D17 -1.32657 -0.00196 -0.01914 0.04769 0.02875 -1.29782 D18 2.85933 0.00163 -0.01727 0.09140 0.07412 2.93345 D19 -1.29830 -0.00087 -0.01166 0.06742 0.05544 -1.24286 D20 2.97555 -0.00154 -0.01537 0.04963 0.03429 3.00984 D21 0.87826 0.00205 -0.01350 0.09334 0.07967 0.95793 D22 2.83254 -0.00008 -0.01685 0.07954 0.06229 2.89483 D23 0.82320 -0.00075 -0.02055 0.06175 0.04114 0.86434 D24 -1.27409 0.00284 -0.01868 0.10547 0.08652 -1.18757 D25 -2.94237 -0.00342 0.02064 -0.20733 -0.18639 -3.12876 D26 0.07876 -0.00095 0.00426 -0.03846 -0.03436 0.04441 D27 0.04400 -0.00101 0.00836 -0.04851 -0.04057 0.00343 D28 3.06513 0.00145 -0.00802 0.12036 0.11146 -3.10659 D29 -1.90706 -0.00164 0.00082 -0.03308 -0.03201 -1.93907 D30 2.30635 -0.00106 0.00318 -0.02802 -0.02469 2.28166 D31 0.19824 -0.00039 0.00262 -0.02897 -0.02617 0.17207 D32 2.30212 -0.00104 0.00192 -0.03773 -0.03567 2.26645 D33 0.23234 -0.00046 0.00428 -0.03267 -0.02835 0.20399 D34 -1.87577 0.00021 0.00373 -0.03362 -0.02983 -1.90559 D35 0.23187 -0.00037 0.00381 -0.02717 -0.02332 0.20855 D36 -1.83790 0.00022 0.00617 -0.02211 -0.01600 -1.85391 D37 2.33717 0.00088 0.00562 -0.02306 -0.01748 2.31969 D38 0.85750 -0.00442 -0.00900 -0.00040 -0.00889 0.84861 D39 -1.17060 0.00025 0.00346 0.00473 0.00846 -1.16215 D40 3.04271 -0.00237 0.00289 -0.01665 -0.01351 3.02920 D41 2.96942 -0.00230 -0.00975 0.00916 -0.00033 2.96909 D42 0.94131 0.00237 0.00272 0.01430 0.01702 0.95833 D43 -1.12856 -0.00025 0.00214 -0.00709 -0.00495 -1.13351 D44 -1.25373 -0.00314 -0.00711 -0.00604 -0.01284 -1.26657 D45 3.00135 0.00153 0.00535 -0.00090 0.00451 3.00586 D46 0.93148 -0.00109 0.00478 -0.02229 -0.01746 0.91402 D47 -1.04453 -0.00094 -0.00235 0.02829 0.02567 -1.01886 D48 0.97888 0.00048 -0.00459 0.01535 0.01039 0.98927 D49 3.09351 -0.00076 -0.01233 0.03273 0.02038 3.11389 D50 1.98500 0.00117 -0.01889 0.18617 0.16715 2.15214 D51 -2.27478 0.00259 -0.02112 0.17323 0.15187 -2.12291 D52 -0.16014 0.00136 -0.02886 0.19061 0.16185 0.00171 D53 0.83651 0.00370 -0.00477 0.06665 0.06212 0.89862 D54 2.82464 0.00170 -0.00295 0.05628 0.05312 2.87777 D55 -1.44487 0.00234 -0.00946 0.07906 0.06956 -1.37531 D56 -1.18217 0.00295 -0.00306 0.06976 0.06654 -1.11562 D57 0.80597 0.00095 -0.00124 0.05938 0.05755 0.86352 D58 2.81964 0.00160 -0.00774 0.08216 0.07399 2.89362 D59 2.92681 0.00377 -0.00161 0.07608 0.07470 3.00151 D60 -1.36823 0.00177 0.00021 0.06570 0.06571 -1.30253 D61 0.64543 0.00242 -0.00629 0.08848 0.08214 0.72758 D62 0.32828 -0.00179 0.01076 -0.08597 -0.07564 0.25264 D63 2.40232 -0.00252 0.00353 -0.06117 -0.05801 2.34431 D64 -1.81925 -0.00487 0.01271 -0.11651 -0.10396 -1.92321 D65 -1.72773 0.00080 0.01093 -0.06809 -0.05772 -1.78545 D66 0.34631 0.00007 0.00371 -0.04329 -0.04009 0.30622 D67 2.40792 -0.00228 0.01289 -0.09863 -0.08603 2.32189 D68 2.56674 0.00096 0.00904 -0.06937 -0.06080 2.50594 D69 -1.64240 0.00023 0.00181 -0.04457 -0.04317 -1.68557 D70 0.41921 -0.00212 0.01099 -0.09991 -0.08911 0.33010 D71 -2.26703 0.00155 -0.00632 0.06055 0.05437 -2.21266 D72 -0.24091 0.00123 -0.00181 0.05782 0.05541 -0.18550 D73 1.90678 0.00028 0.00360 0.03189 0.03499 1.94177 D74 1.72134 -0.00148 -0.00197 0.03658 0.03413 1.75547 D75 -0.33160 0.00000 0.00101 0.01153 0.01278 -0.31882 D76 -2.44639 -0.00144 -0.00552 0.02908 0.02344 -2.42294 D77 0.03856 0.00070 0.00618 -0.04688 -0.04057 -0.00201 D78 -1.95529 -0.00046 0.00834 -0.06249 -0.05409 -2.00938 D79 2.08537 0.00044 0.00068 -0.03376 -0.03294 2.05243 D80 0.19207 0.00014 -0.00381 0.02139 0.01791 0.20998 D81 2.20306 0.00280 -0.00582 0.04161 0.03601 2.23907 D82 -1.84178 -0.00084 -0.00048 0.01481 0.01452 -1.82726 Item Value Threshold Converged? Maximum Force 0.037484 0.000450 NO RMS Force 0.005141 0.000300 NO Maximum Displacement 0.256965 0.001800 NO RMS Displacement 0.051348 0.001200 NO Predicted change in Energy=-1.043305D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.364303 1.230596 0.559468 2 6 0 -2.413291 0.316833 1.298221 3 6 0 -4.560265 0.319828 0.169642 4 6 0 -4.040735 -0.789413 -0.783013 5 6 0 -1.979907 -0.738906 0.594469 6 1 0 -4.977209 -0.140460 1.082238 7 1 0 -5.371853 0.893834 -0.297520 8 1 0 -4.439795 -0.638062 -1.798785 9 1 0 -4.388504 -1.775329 -0.437791 10 1 0 -2.149902 0.549419 2.317954 11 1 0 -1.310727 -1.505278 0.947200 12 6 0 -2.484113 -0.776478 -0.832157 13 6 0 -2.057571 0.558531 -1.511112 14 6 0 -2.771740 1.728379 -0.793403 15 8 0 -0.637111 0.797993 -1.268253 16 8 0 -1.765728 2.718924 -0.582390 17 6 0 -0.465186 2.108514 -0.703578 18 1 0 -2.101346 -1.634631 -1.416816 19 1 0 -3.640924 2.109217 1.171839 20 1 0 -3.548790 2.213184 -1.410171 21 1 0 -2.149980 0.543584 -2.611417 22 1 0 0.101970 2.722563 -1.419015 23 1 0 -0.031948 1.983967 0.297565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511669 0.000000 3 C 1.552993 2.425530 0.000000 4 C 2.517986 2.864243 1.551734 0.000000 5 C 2.407637 1.340773 2.821284 2.479319 0.000000 6 H 2.180493 2.613320 1.103875 2.185700 3.095137 7 H 2.208641 3.410632 1.098362 2.200204 3.868693 8 H 3.195297 3.822302 2.192435 1.101794 3.433495 9 H 3.328528 3.360408 2.188186 1.100978 2.817991 10 H 2.242999 1.078575 3.236943 3.870880 2.158490 11 H 3.442748 2.158460 3.807243 3.310445 1.076822 12 C 2.596093 2.395591 2.552625 1.557452 1.513571 13 C 2.539000 2.842061 3.024134 2.505997 2.474439 14 C 1.558582 2.548694 2.471900 2.819527 2.939504 15 O 3.311387 3.158025 4.205630 3.786816 2.763131 16 O 2.464629 3.118665 3.759075 4.186208 3.658887 17 C 3.281905 3.318499 4.553194 4.603134 3.476651 18 H 3.702740 3.358117 3.518954 2.208468 2.205071 19 H 1.106116 2.176165 2.247554 3.518998 3.347258 20 H 2.208844 3.495839 2.665274 3.106594 3.898052 21 H 3.464257 3.925050 3.686981 2.948711 3.457082 22 H 4.260916 4.415591 5.480273 5.468133 4.513324 23 H 3.426478 3.074320 4.826114 4.992961 3.361061 6 7 8 9 10 6 H 0.000000 7 H 1.768966 0.000000 8 H 2.972661 2.338639 0.000000 9 H 2.308648 2.847996 1.774349 0.000000 10 H 3.161738 4.164168 4.858113 4.243809 0.000000 11 H 3.914595 4.878300 4.252478 3.385828 2.608632 12 C 3.207017 3.378583 2.185915 2.186306 3.434079 13 C 3.967158 3.545378 2.681340 3.468741 3.830190 14 C 3.445966 2.775420 3.064839 3.875094 3.384844 15 O 5.024137 4.834180 4.099284 4.624349 3.900155 16 O 4.610929 4.051696 4.460897 5.205590 3.642298 17 C 5.348399 5.071066 4.953854 5.526961 3.794562 18 H 4.092481 4.282777 2.570485 2.491862 4.326770 19 H 2.618154 2.575323 4.124360 4.270770 2.443295 20 H 3.713775 2.510426 3.012393 4.190332 4.315544 21 H 4.701513 3.982118 2.701835 3.887544 4.929374 22 H 6.344385 5.879179 5.662654 6.431033 4.874261 23 H 5.439164 5.482437 5.540653 5.801089 3.259698 11 12 13 14 15 11 H 0.000000 12 C 2.252575 0.000000 13 C 3.295509 1.557294 0.000000 14 C 3.952315 2.521614 1.547155 0.000000 15 O 3.266045 2.465878 1.460832 2.376498 0.000000 16 O 4.515590 3.577191 2.369599 1.427504 2.331129 17 C 4.061957 3.523602 2.364371 2.339394 1.437317 18 H 2.496073 1.106690 2.195624 3.485384 2.843187 19 H 4.306373 3.698844 3.479923 2.182360 4.086105 20 H 4.938935 3.225789 2.229754 1.104194 3.240491 21 H 4.191174 2.240530 1.104280 2.257321 2.039016 22 H 5.046714 4.390388 3.058616 3.104513 2.067109 23 H 3.772550 3.861275 3.066974 2.960068 2.055369 16 17 18 19 20 16 O 0.000000 17 C 1.441769 0.000000 18 H 4.445486 4.146909 0.000000 19 H 2.639208 3.688157 4.804979 0.000000 20 H 2.029853 3.165255 4.111060 2.585745 0.000000 21 H 2.999451 2.987873 2.484765 4.357425 2.487414 22 H 2.046522 1.100260 4.882596 4.593253 3.686135 23 H 2.078576 1.097951 4.507301 3.715475 3.916259 21 22 23 21 H 0.000000 22 H 3.352768 0.000000 23 H 3.875944 1.873527 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 0.617148 1.231210 -0.391076 2 6 0 0.611278 0.288318 -1.572627 3 6 0 1.990523 0.993450 0.293831 4 6 0 2.043794 -0.476988 0.786631 5 6 0 0.755247 -1.008435 -1.263792 6 1 0 2.796165 1.167914 -0.440365 7 1 0 2.157128 1.694418 1.122858 8 1 0 2.024151 -0.511610 1.887705 9 1 0 2.983282 -0.949430 0.460577 10 1 0 0.503949 0.694566 -2.565988 11 1 0 0.787165 -1.827387 -1.962251 12 6 0 0.835520 -1.281810 0.222721 13 6 0 -0.451292 -0.693820 0.873525 14 6 0 -0.446362 0.841102 0.679410 15 8 0 -1.625099 -1.148632 0.132342 16 8 0 -1.763790 1.175721 0.243314 17 6 0 -2.417074 -0.011469 -0.249128 18 1 0 0.926353 -2.355936 0.473246 19 1 0 0.439245 2.276734 -0.705276 20 1 0 -0.286704 1.401831 1.617140 21 1 0 -0.624329 -1.045590 1.905877 22 1 0 -3.384923 -0.073055 0.270533 23 1 0 -2.443065 0.021482 -1.346276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0429302 1.1606587 1.0511962 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 387.7975829678 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 -0.019931 -0.006830 0.007199 Ang= -2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108983908994 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003183034 0.001490709 -0.000155412 2 6 0.005068570 0.002332545 0.000928240 3 6 0.001246490 -0.001846902 -0.001833282 4 6 0.000697204 0.002919325 -0.000185295 5 6 0.001290318 0.000374124 -0.000964267 6 1 -0.001684407 0.000634194 0.000461612 7 1 -0.000586855 0.000885037 -0.000264202 8 1 -0.001263318 -0.001187848 -0.000460391 9 1 -0.000244570 -0.001047699 -0.000341167 10 1 -0.000544830 -0.000063410 0.000094187 11 1 0.000190994 -0.000846469 -0.000680942 12 6 0.001032524 -0.000131849 -0.002228782 13 6 0.005811145 -0.003870189 0.002457414 14 6 -0.004200834 -0.004737647 0.002968805 15 8 -0.005439976 -0.001273198 -0.004619466 16 8 0.004449213 0.004050138 -0.000185554 17 6 -0.000251041 -0.000194294 0.000873261 18 1 0.000939493 -0.000857092 0.001896561 19 1 -0.003220466 -0.000545937 0.000356459 20 1 0.000338431 0.003691311 -0.000524282 21 1 -0.002342595 -0.000285233 0.000828814 22 1 0.000863616 0.000021253 0.001200590 23 1 0.001033929 0.000489132 0.000377099 ------------------------------------------------------------------- Cartesian Forces: Max 0.005811145 RMS 0.002134798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005682654 RMS 0.001088521 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -9.06D-03 DEPred=-1.04D-02 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 3.6858D+00 1.8117D+00 Trust test= 8.68D-01 RLast= 6.04D-01 DXMaxT set to 2.19D+00 ITU= 1 0 0 0 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00238 0.00277 0.00388 0.00581 Eigenvalues --- 0.00888 0.02093 0.02484 0.02977 0.03534 Eigenvalues --- 0.03905 0.04275 0.04472 0.04596 0.04788 Eigenvalues --- 0.04826 0.05003 0.05413 0.06301 0.06593 Eigenvalues --- 0.06952 0.07398 0.07637 0.07939 0.08040 Eigenvalues --- 0.08323 0.08696 0.08959 0.09291 0.10190 Eigenvalues --- 0.10415 0.11684 0.12267 0.15381 0.15729 Eigenvalues --- 0.15789 0.16076 0.16997 0.18302 0.19082 Eigenvalues --- 0.19522 0.22268 0.23508 0.24446 0.25486 Eigenvalues --- 0.26572 0.27929 0.29625 0.31822 0.33482 Eigenvalues --- 0.33917 0.34076 0.34157 0.35002 0.35232 Eigenvalues --- 0.36953 0.37185 0.37229 0.37314 0.37497 Eigenvalues --- 0.38973 0.50872 0.58139 RFO step: Lambda=-4.28845518D-03 EMin= 2.31130051D-03 Quartic linear search produced a step of 0.09049. Iteration 1 RMS(Cart)= 0.06608288 RMS(Int)= 0.00286907 Iteration 2 RMS(Cart)= 0.00360468 RMS(Int)= 0.00076158 Iteration 3 RMS(Cart)= 0.00001122 RMS(Int)= 0.00076155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85664 0.00299 0.00143 0.01128 0.01238 2.86902 R2 2.93473 0.00104 0.00390 0.01518 0.01944 2.95417 R3 2.94529 -0.00082 -0.00079 -0.00695 -0.00811 2.93719 R4 2.09026 0.00057 0.00231 0.00619 0.00850 2.09876 R5 2.53369 0.00220 -0.00689 0.00825 0.00165 2.53534 R6 2.03821 -0.00006 -0.00087 -0.00152 -0.00239 2.03582 R7 2.93235 0.00082 0.00183 0.00063 0.00287 2.93522 R8 2.08602 0.00075 0.00057 0.00327 0.00384 2.08986 R9 2.07560 0.00101 0.00074 0.00447 0.00521 2.08081 R10 2.08209 0.00072 0.00056 0.00334 0.00390 2.08599 R11 2.08055 0.00091 0.00059 0.00400 0.00459 2.08513 R12 2.94316 0.00172 0.00267 0.00642 0.00899 2.95215 R13 2.03490 0.00050 -0.00074 0.00015 -0.00059 2.03430 R14 2.86024 -0.00027 0.00094 0.00464 0.00617 2.86640 R15 2.94286 -0.00271 0.00118 -0.01023 -0.00922 2.93364 R16 2.09134 -0.00001 0.00139 0.00240 0.00379 2.09513 R17 2.92370 0.00252 0.00079 0.02098 0.02014 2.94384 R18 2.76057 -0.00470 0.00063 -0.02191 -0.02209 2.73849 R19 2.08679 -0.00063 0.00009 -0.00224 -0.00215 2.08463 R20 2.69759 0.00568 -0.00921 0.04365 0.03468 2.73227 R21 2.08663 0.00168 -0.00010 0.00391 0.00382 2.09044 R22 2.71614 0.00209 0.00129 0.00360 0.00540 2.72154 R23 2.72455 0.00091 -0.00513 -0.01167 -0.01564 2.70890 R24 2.07919 -0.00032 -0.00024 -0.00161 -0.00185 2.07734 R25 2.07483 0.00070 -0.00008 0.00151 0.00143 2.07626 A1 1.82622 0.00171 0.00000 0.02105 0.02126 1.84748 A2 1.95851 -0.00211 -0.00242 -0.03685 -0.03971 1.91880 A3 1.94650 0.00035 0.00153 0.01120 0.01302 1.95952 A4 1.83610 -0.00039 0.00111 0.00944 0.01007 1.84617 A5 1.99569 -0.00082 -0.00156 -0.02275 -0.02430 1.97139 A6 1.89857 0.00111 0.00110 0.01557 0.01751 1.91608 A7 2.00734 -0.00024 0.00115 -0.00147 -0.00136 2.00598 A8 2.07752 -0.00015 0.00042 -0.00088 -0.00068 2.07685 A9 2.19829 0.00038 -0.00066 0.00194 0.00107 2.19936 A10 1.89178 -0.00007 0.00056 0.01334 0.01313 1.90491 A11 1.90487 0.00000 -0.00019 -0.00306 -0.00322 1.90165 A12 1.94907 -0.00014 0.00004 -0.00491 -0.00462 1.94445 A13 1.91340 0.00005 0.00040 0.00499 0.00586 1.91926 A14 1.93890 0.00061 0.00057 0.00081 0.00135 1.94025 A15 1.86549 -0.00045 -0.00139 -0.01145 -0.01299 1.85250 A16 1.92467 0.00013 0.00079 0.00107 0.00198 1.92665 A17 1.91971 -0.00020 0.00056 0.00514 0.00620 1.92591 A18 1.92630 0.00065 -0.00072 0.00165 -0.00015 1.92615 A19 1.87306 -0.00048 -0.00121 -0.01264 -0.01401 1.85905 A20 1.90897 0.00007 0.00038 0.00303 0.00367 1.91264 A21 1.91032 -0.00020 0.00019 0.00140 0.00196 1.91228 A22 2.20103 0.00091 -0.00088 0.00319 0.00143 2.20246 A23 1.98953 0.00023 0.00234 0.01056 0.01246 2.00199 A24 2.09220 -0.00111 -0.00093 -0.01189 -0.01370 2.07850 A25 1.87907 0.00156 0.00057 0.01447 0.01537 1.89444 A26 1.86987 -0.00092 -0.00092 -0.01333 -0.01513 1.85474 A27 1.93469 0.00013 0.00052 0.00238 0.00333 1.93802 A28 1.87383 -0.00103 -0.00120 -0.00670 -0.00820 1.86563 A29 1.98448 -0.00077 -0.00092 -0.01340 -0.01455 1.96992 A30 1.91737 0.00097 0.00186 0.01600 0.01859 1.93596 A31 1.89602 0.00084 0.00090 0.01326 0.01250 1.90852 A32 1.91174 -0.00044 -0.00160 -0.01277 -0.01324 1.89850 A33 1.98219 -0.00021 0.00156 -0.00072 0.00179 1.98399 A34 1.82118 0.00034 -0.00040 0.01532 0.01377 1.83496 A35 2.01953 -0.00076 -0.00199 -0.01602 -0.01739 2.00214 A36 1.82269 0.00022 0.00126 0.00110 0.00255 1.82524 A37 1.91417 0.00003 0.00098 0.00948 0.00819 1.92236 A38 1.94040 0.00077 0.00053 0.00317 0.00625 1.94665 A39 1.93641 -0.00016 0.00109 0.00256 0.00363 1.94004 A40 1.84205 -0.00058 0.00084 -0.00859 -0.00904 1.83301 A41 1.97982 0.00021 0.00058 0.01037 0.01194 1.99176 A42 1.84819 -0.00026 -0.00412 -0.01845 -0.02274 1.82545 A43 1.90825 0.00213 -0.00234 0.01412 0.00750 1.91575 A44 1.90657 -0.00154 0.00254 0.00082 0.00166 1.90823 A45 1.88720 -0.00034 0.00046 0.00258 0.00213 1.88933 A46 1.89132 0.00016 0.00106 -0.00283 -0.00092 1.89040 A47 1.87758 0.00061 -0.00016 -0.00158 -0.00227 1.87531 A48 1.85809 0.00004 0.00039 0.00715 0.00786 1.86595 A49 1.90426 0.00077 0.00045 0.01364 0.01414 1.91840 A50 2.04072 -0.00122 -0.00202 -0.01775 -0.01982 2.02090 D1 1.02995 -0.00143 0.00064 -0.00767 -0.00727 1.02268 D2 -2.10294 -0.00038 -0.01147 0.04111 0.02910 -2.07384 D3 -0.95167 -0.00095 0.00046 -0.01348 -0.01200 -0.96367 D4 2.19863 0.00010 -0.01165 0.03530 0.02438 2.22300 D5 -3.08686 -0.00112 -0.00037 -0.01522 -0.01525 -3.10211 D6 0.06343 -0.00007 -0.01248 0.03357 0.02113 0.08456 D7 -1.09271 0.00169 0.00318 0.04748 0.05052 -1.04219 D8 0.99032 0.00171 0.00389 0.05953 0.06349 1.05382 D9 3.04901 0.00106 0.00207 0.04050 0.04280 3.09181 D10 0.97403 -0.00010 0.00095 0.01960 0.01979 0.99382 D11 3.05707 -0.00008 0.00165 0.03166 0.03276 3.08983 D12 -1.16743 -0.00073 -0.00017 0.01262 0.01206 -1.15537 D13 3.05589 0.00055 0.00219 0.03230 0.03419 3.09008 D14 -1.14425 0.00057 0.00289 0.04435 0.04716 -1.09710 D15 0.91443 -0.00008 0.00108 0.02532 0.02646 0.94090 D16 0.73267 0.00152 0.00452 0.09160 0.09530 0.82797 D17 -1.29782 0.00177 0.00260 0.09447 0.09764 -1.20018 D18 2.93345 0.00171 0.00671 0.11380 0.11971 3.05315 D19 -1.24286 0.00072 0.00502 0.07885 0.08364 -1.15921 D20 3.00984 0.00097 0.00310 0.08172 0.08598 3.09582 D21 0.95793 0.00091 0.00721 0.10106 0.10805 1.06597 D22 2.89483 0.00132 0.00564 0.09193 0.09705 2.99188 D23 0.86434 0.00157 0.00372 0.09479 0.09938 0.96373 D24 -1.18757 0.00151 0.00783 0.11413 0.12145 -1.06612 D25 -3.12876 0.00096 -0.01687 0.03703 0.02005 -3.10871 D26 0.04441 0.00018 -0.00311 -0.03193 -0.03505 0.00935 D27 0.00343 -0.00018 -0.00367 -0.01568 -0.01930 -0.01587 D28 -3.10659 -0.00096 0.01009 -0.08464 -0.07440 3.10220 D29 -1.93907 -0.00080 -0.00290 -0.05227 -0.05501 -1.99408 D30 2.28166 -0.00016 -0.00223 -0.04056 -0.04280 2.23885 D31 0.17207 -0.00020 -0.00237 -0.04671 -0.04922 0.12286 D32 2.26645 -0.00079 -0.00323 -0.05937 -0.06248 2.20396 D33 0.20399 -0.00014 -0.00257 -0.04765 -0.05027 0.15371 D34 -1.90559 -0.00018 -0.00270 -0.05380 -0.05669 -1.96228 D35 0.20855 -0.00063 -0.00211 -0.04887 -0.05095 0.15760 D36 -1.85391 0.00001 -0.00145 -0.03716 -0.03874 -1.89265 D37 2.31969 -0.00003 -0.00158 -0.04331 -0.04515 2.27454 D38 0.84861 -0.00073 -0.00080 0.01252 0.01171 0.86032 D39 -1.16215 0.00015 0.00077 0.01981 0.02135 -1.14080 D40 3.02920 -0.00054 -0.00122 0.00722 0.00624 3.03544 D41 2.96909 -0.00011 -0.00003 0.01687 0.01648 2.98557 D42 0.95833 0.00078 0.00154 0.02416 0.02611 0.98445 D43 -1.13351 0.00009 -0.00045 0.01157 0.01101 -1.12250 D44 -1.26657 -0.00077 -0.00116 0.00417 0.00281 -1.26376 D45 3.00586 0.00012 0.00041 0.01146 0.01245 3.01831 D46 0.91402 -0.00058 -0.00158 -0.00113 -0.00266 0.91136 D47 -1.01886 0.00152 0.00232 0.03133 0.03360 -0.98526 D48 0.98927 0.00071 0.00094 0.01968 0.01946 1.00872 D49 3.11389 0.00072 0.00184 0.02661 0.02792 -3.14138 D50 2.15214 0.00075 0.01513 -0.03319 -0.01755 2.13460 D51 -2.12291 -0.00005 0.01374 -0.04484 -0.03169 -2.15460 D52 0.00171 -0.00005 0.01465 -0.03790 -0.02323 -0.02151 D53 0.89862 0.00037 0.00562 0.07214 0.07792 0.97655 D54 2.87777 0.00098 0.00481 0.09066 0.09386 2.97163 D55 -1.37531 0.00085 0.00629 0.08313 0.08941 -1.28591 D56 -1.11562 -0.00048 0.00602 0.06525 0.07150 -1.04412 D57 0.86352 0.00014 0.00521 0.08377 0.08744 0.95096 D58 2.89362 0.00000 0.00669 0.07624 0.08299 2.97661 D59 3.00151 0.00053 0.00676 0.07614 0.08330 3.08482 D60 -1.30253 0.00115 0.00595 0.09466 0.09924 -1.20328 D61 0.72758 0.00101 0.00743 0.08713 0.09479 0.82237 D62 0.25264 -0.00092 -0.00685 -0.10281 -0.11049 0.14215 D63 2.34431 -0.00032 -0.00525 -0.09898 -0.10399 2.24032 D64 -1.92321 -0.00089 -0.00941 -0.12114 -0.13085 -2.05406 D65 -1.78545 -0.00097 -0.00522 -0.10194 -0.10816 -1.89360 D66 0.30622 -0.00037 -0.00363 -0.09811 -0.10165 0.20457 D67 2.32189 -0.00094 -0.00778 -0.12027 -0.12852 2.19338 D68 2.50594 -0.00108 -0.00550 -0.10518 -0.11130 2.39465 D69 -1.68557 -0.00048 -0.00391 -0.10134 -0.10479 -1.79037 D70 0.33010 -0.00105 -0.00806 -0.12350 -0.13166 0.19844 D71 -2.21266 -0.00025 0.00492 0.10605 0.11311 -2.09955 D72 -0.18550 0.00070 0.00501 0.12350 0.12855 -0.05696 D73 1.94177 0.00010 0.00317 0.11298 0.11643 2.05821 D74 1.75547 0.00008 0.00309 0.04346 0.04492 1.80039 D75 -0.31882 -0.00001 0.00116 0.03554 0.03722 -0.28161 D76 -2.42294 0.00016 0.00212 0.03693 0.03876 -2.38418 D77 -0.00201 -0.00115 -0.00367 -0.11002 -0.11335 -0.11536 D78 -2.00938 -0.00109 -0.00489 -0.11829 -0.12322 -2.13260 D79 2.05243 -0.00009 -0.00298 -0.09343 -0.09675 1.95568 D80 0.20998 0.00075 0.00162 0.04523 0.04529 0.25527 D81 2.23907 0.00079 0.00326 0.04687 0.04934 2.28840 D82 -1.82726 -0.00020 0.00131 0.03830 0.03905 -1.78821 Item Value Threshold Converged? Maximum Force 0.005683 0.000450 NO RMS Force 0.001089 0.000300 NO Maximum Displacement 0.363283 0.001800 NO RMS Displacement 0.066328 0.001200 NO Predicted change in Energy=-3.125919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.402798 1.246426 0.564182 2 6 0 -2.409866 0.365908 1.301584 3 6 0 -4.576712 0.304700 0.141188 4 6 0 -4.021787 -0.822215 -0.772440 5 6 0 -1.931868 -0.666198 0.590044 6 1 0 -5.030139 -0.134346 1.049301 7 1 0 -5.380140 0.864966 -0.361866 8 1 0 -4.432740 -0.727593 -1.792569 9 1 0 -4.337769 -1.810652 -0.397406 10 1 0 -2.183868 0.583470 2.332208 11 1 0 -1.244414 -1.416392 0.941450 12 6 0 -2.461894 -0.758028 -0.828206 13 6 0 -2.106512 0.580257 -1.530122 14 6 0 -2.773890 1.759424 -0.761388 15 8 0 -0.680551 0.807207 -1.407045 16 8 0 -1.702924 2.698282 -0.512234 17 6 0 -0.442765 2.043561 -0.707763 18 1 0 -2.047759 -1.620830 -1.387912 19 1 0 -3.738849 2.108135 1.178991 20 1 0 -3.510519 2.329036 -1.358572 21 1 0 -2.293815 0.573643 -2.617225 22 1 0 0.159639 2.696324 -1.355400 23 1 0 0.002983 1.791726 0.264372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518219 0.000000 3 C 1.563280 2.458757 0.000000 4 C 2.539485 2.882968 1.553253 0.000000 5 C 2.412973 1.341647 2.852948 2.499693 0.000000 6 H 2.188632 2.679502 1.105905 2.192869 3.176959 7 H 2.216520 3.440735 1.101117 2.204603 3.891167 8 H 3.242192 3.855068 2.196765 1.103857 3.454703 9 H 3.338346 3.367610 2.195881 1.103405 2.841336 10 H 2.247492 1.077309 3.256376 3.872046 2.158776 11 H 3.448413 2.159761 3.834942 3.317267 1.076508 12 C 2.615699 2.408722 2.557650 1.562209 1.516836 13 C 2.551519 2.855964 2.995179 2.491845 2.465615 14 C 1.554293 2.515999 2.486168 2.867443 2.901553 15 O 3.389583 3.243755 4.222512 3.771154 2.779403 16 O 2.481154 3.038037 3.796689 4.223592 3.547839 17 C 3.318895 3.274367 4.564413 4.585439 3.353286 18 H 3.723971 3.363278 3.527239 2.216614 2.199332 19 H 1.110614 2.194671 2.243084 3.532009 3.362881 20 H 2.209215 3.484500 2.735687 3.245818 3.906491 21 H 3.435671 3.926027 3.590654 2.887480 3.457569 22 H 4.298599 4.369526 5.512954 5.495843 4.411996 23 H 3.462164 2.988412 4.816640 4.909831 3.145012 6 7 8 9 10 6 H 0.000000 7 H 1.764233 0.000000 8 H 2.963960 2.341095 0.000000 9 H 2.319988 2.871713 1.768761 0.000000 10 H 3.203493 4.189682 4.877510 4.221600 0.000000 11 H 3.998373 4.899740 4.256139 3.393644 2.610791 12 C 3.241897 3.371609 2.194347 2.193744 3.444580 13 C 3.963796 3.487481 2.681546 3.460925 3.863107 14 C 3.457689 2.784280 3.162336 3.914542 3.361745 15 O 5.083215 4.814756 4.072243 4.609534 4.036339 16 O 4.640316 4.111639 4.563746 5.223608 3.576952 17 C 5.373504 5.087868 4.977549 5.488382 3.795357 18 H 4.128466 4.282139 2.578711 2.502255 4.326287 19 H 2.590940 2.571682 4.165695 4.266220 2.464240 20 H 3.765016 2.575346 3.222085 4.329573 4.292885 21 H 4.629485 3.833656 2.635958 3.845804 4.950664 22 H 6.381934 5.918627 5.744935 6.438732 4.853312 23 H 5.445932 5.498097 5.500329 5.679543 3.243169 11 12 13 14 15 11 H 0.000000 12 C 2.246637 0.000000 13 C 3.292186 1.552414 0.000000 14 C 3.914684 2.537591 1.557812 0.000000 15 O 3.282950 2.440942 1.449145 2.388652 0.000000 16 O 4.387934 3.552738 2.384326 1.445856 2.328540 17 C 3.915842 3.455472 2.363384 2.348990 1.440176 18 H 2.472465 1.108695 2.206458 3.513675 2.786573 19 H 4.324456 3.724828 3.512582 2.194953 4.211079 20 H 4.945054 3.303160 2.249198 1.106214 3.213570 21 H 4.210184 2.236557 1.103140 2.254036 2.030199 22 H 4.915416 4.368400 3.105432 3.136276 2.068175 23 H 3.508055 3.710874 3.022886 2.960448 2.056728 16 17 18 19 20 16 O 0.000000 17 C 1.433490 0.000000 18 H 4.420458 4.057877 0.000000 19 H 2.711735 3.798445 4.832593 0.000000 20 H 2.029786 3.148994 4.212122 2.557373 0.000000 21 H 3.048644 3.038600 2.527343 4.342125 2.479110 22 H 2.044523 1.099283 4.848864 4.686930 3.688492 23 H 2.082086 1.098708 4.310582 3.864964 3.907345 21 22 23 21 H 0.000000 22 H 3.481008 0.000000 23 H 3.881058 1.861854 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 0.668371 1.280725 -0.270853 2 6 0 0.580789 0.457639 -1.543585 3 6 0 2.034745 0.903586 0.388417 4 6 0 2.051707 -0.620127 0.689423 5 6 0 0.648684 -0.870229 -1.364218 6 1 0 2.853311 1.159719 -0.309704 7 1 0 2.216177 1.491353 1.301692 8 1 0 2.081082 -0.796650 1.778678 9 1 0 2.961871 -1.083561 0.271890 10 1 0 0.515132 0.966323 -2.490962 11 1 0 0.633601 -1.617867 -2.138607 12 6 0 0.788022 -1.308404 0.081250 13 6 0 -0.432652 -0.731195 0.847260 14 6 0 -0.426071 0.822417 0.733128 15 8 0 -1.646156 -1.154625 0.177829 16 8 0 -1.750728 1.169766 0.269305 17 6 0 -2.393059 -0.000821 -0.252260 18 1 0 0.841552 -2.410024 0.194273 19 1 0 0.567437 2.369417 -0.465852 20 1 0 -0.323741 1.346425 1.701969 21 1 0 -0.533458 -1.117692 1.875548 22 1 0 -3.392492 -0.046917 0.203189 23 1 0 -2.368617 0.016793 -1.350555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0304299 1.1630695 1.0511595 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 387.4491363500 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999066 -0.041653 -0.006320 0.009569 Ang= -4.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111638393883 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001354501 -0.003298960 -0.000770864 2 6 -0.002141574 0.000658624 -0.001231342 3 6 0.005299084 -0.000529688 -0.000170905 4 6 0.002360745 0.003156710 0.001903415 5 6 -0.004871588 -0.001831678 -0.000116422 6 1 0.000132214 0.000599239 -0.000597848 7 1 0.001269704 0.000439039 -0.000245312 8 1 -0.000097707 -0.000555853 0.000594301 9 1 0.000505354 0.000530028 0.000190014 10 1 0.001083670 0.001283491 -0.000192898 11 1 0.001425101 -0.000031697 -0.000376397 12 6 -0.003086944 0.001315208 0.000555506 13 6 0.001824230 0.000525183 0.002841852 14 6 0.001189613 -0.000165493 0.000599882 15 8 -0.001012213 0.002668412 -0.004096294 16 8 -0.004600189 -0.001976885 -0.001002412 17 6 0.002791335 -0.002156330 0.001460293 18 1 0.000127907 0.001083419 0.001260873 19 1 -0.000622388 -0.002731727 -0.001054098 20 1 0.001206129 0.001177035 -0.000364461 21 1 -0.001846413 -0.000536881 -0.000117613 22 1 0.000410552 -0.000198016 -0.000178797 23 1 0.000007881 0.000576819 0.001109528 ------------------------------------------------------------------- Cartesian Forces: Max 0.005299084 RMS 0.001762029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006234655 RMS 0.000998819 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -2.65D-03 DEPred=-3.13D-03 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 6.60D-01 DXNew= 3.6858D+00 1.9811D+00 Trust test= 8.49D-01 RLast= 6.60D-01 DXMaxT set to 2.19D+00 ITU= 1 1 0 0 0 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00237 0.00319 0.00421 0.00554 Eigenvalues --- 0.00818 0.02057 0.02560 0.02913 0.03542 Eigenvalues --- 0.03840 0.04350 0.04445 0.04597 0.04710 Eigenvalues --- 0.04809 0.04963 0.05372 0.06355 0.06693 Eigenvalues --- 0.07190 0.07353 0.07758 0.07931 0.08037 Eigenvalues --- 0.08256 0.08678 0.08995 0.09299 0.10260 Eigenvalues --- 0.10513 0.11753 0.12224 0.15409 0.15759 Eigenvalues --- 0.15901 0.16155 0.17793 0.19156 0.19414 Eigenvalues --- 0.20813 0.23126 0.23892 0.24832 0.26255 Eigenvalues --- 0.26555 0.28267 0.29676 0.32474 0.33357 Eigenvalues --- 0.33905 0.34076 0.34155 0.35122 0.35369 Eigenvalues --- 0.36941 0.37186 0.37214 0.37375 0.37524 Eigenvalues --- 0.38770 0.50386 0.58145 RFO step: Lambda=-2.96731513D-03 EMin= 2.02802109D-03 Quartic linear search produced a step of 0.27572. Iteration 1 RMS(Cart)= 0.06575119 RMS(Int)= 0.00360867 Iteration 2 RMS(Cart)= 0.00462074 RMS(Int)= 0.00113181 Iteration 3 RMS(Cart)= 0.00001698 RMS(Int)= 0.00113175 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86902 -0.00288 0.00341 -0.01254 -0.00932 2.85970 R2 2.95417 -0.00623 0.00536 -0.02535 -0.01978 2.93439 R3 2.93719 -0.00088 -0.00223 -0.00327 -0.00576 2.93143 R4 2.09876 -0.00251 0.00234 -0.01271 -0.01037 2.08839 R5 2.53534 -0.00082 0.00045 0.00163 0.00234 2.53769 R6 2.03582 0.00030 -0.00066 0.00240 0.00174 2.03756 R7 2.93522 -0.00416 0.00079 -0.02140 -0.02016 2.91506 R8 2.08986 -0.00078 0.00106 -0.00251 -0.00145 2.08841 R9 2.08081 -0.00059 0.00144 -0.00198 -0.00054 2.08027 R10 2.08599 -0.00056 0.00107 -0.00198 -0.00091 2.08508 R11 2.08513 -0.00055 0.00126 -0.00185 -0.00058 2.08455 R12 2.95215 -0.00445 0.00248 -0.02385 -0.02127 2.93088 R13 2.03430 0.00081 -0.00016 0.00400 0.00384 2.03815 R14 2.86640 -0.00211 0.00170 -0.00657 -0.00446 2.86194 R15 2.93364 -0.00024 -0.00254 0.00213 -0.00064 2.93300 R16 2.09513 -0.00143 0.00105 -0.00805 -0.00701 2.08812 R17 2.94384 -0.00240 0.00555 -0.00471 -0.00106 2.94278 R18 2.73849 -0.00011 -0.00609 -0.00226 -0.00967 2.72881 R19 2.08463 0.00043 -0.00059 0.00142 0.00082 2.08546 R20 2.73227 -0.00321 0.00956 -0.00988 0.00039 2.73266 R21 2.09044 0.00000 0.00105 0.00183 0.00288 2.09332 R22 2.72154 -0.00028 0.00149 -0.00700 -0.00511 2.71643 R23 2.70890 0.00204 -0.00431 0.01665 0.01387 2.72277 R24 2.07734 0.00021 -0.00051 0.00026 -0.00025 2.07709 R25 2.07626 0.00085 0.00039 0.00288 0.00327 2.07953 A1 1.84748 -0.00017 0.00586 0.01767 0.02391 1.87139 A2 1.91880 0.00089 -0.01095 -0.00736 -0.01892 1.89987 A3 1.95952 -0.00019 0.00359 -0.00386 -0.00019 1.95933 A4 1.84617 -0.00016 0.00278 0.00740 0.00964 1.85581 A5 1.97139 -0.00027 -0.00670 -0.01567 -0.02218 1.94921 A6 1.91608 -0.00006 0.00483 0.00264 0.00819 1.92427 A7 2.00598 -0.00042 -0.00037 -0.00800 -0.00896 1.99703 A8 2.07685 -0.00012 -0.00019 0.00275 0.00180 2.07864 A9 2.19936 0.00055 0.00030 0.00848 0.00799 2.20735 A10 1.90491 0.00089 0.00362 0.00732 0.01009 1.91500 A11 1.90165 -0.00038 -0.00089 -0.00014 -0.00090 1.90075 A12 1.94445 -0.00070 -0.00127 -0.01026 -0.01127 1.93318 A13 1.91926 -0.00002 0.00162 0.00353 0.00540 1.92466 A14 1.94025 -0.00019 0.00037 -0.00212 -0.00150 1.93875 A15 1.85250 0.00036 -0.00358 0.00160 -0.00214 1.85035 A16 1.92665 0.00001 0.00055 0.00119 0.00192 1.92857 A17 1.92591 -0.00002 0.00171 0.00189 0.00395 1.92986 A18 1.92615 0.00009 -0.00004 -0.00491 -0.00585 1.92030 A19 1.85905 -0.00001 -0.00386 -0.00144 -0.00545 1.85360 A20 1.91264 -0.00001 0.00101 0.00378 0.00506 1.91770 A21 1.91228 -0.00007 0.00054 -0.00033 0.00050 1.91278 A22 2.20246 0.00051 0.00039 0.00628 0.00511 2.20757 A23 2.00199 -0.00040 0.00344 -0.00411 -0.00124 2.00076 A24 2.07850 -0.00009 -0.00378 -0.00014 -0.00539 2.07311 A25 1.89444 -0.00072 0.00424 -0.00623 -0.00160 1.89284 A26 1.85474 -0.00013 -0.00417 -0.00263 -0.00794 1.84680 A27 1.93802 0.00049 0.00092 0.00185 0.00312 1.94114 A28 1.86563 0.00099 -0.00226 0.02181 0.01951 1.88513 A29 1.96992 -0.00037 -0.00401 -0.01195 -0.01637 1.95355 A30 1.93596 -0.00026 0.00513 -0.00176 0.00418 1.94014 A31 1.90852 -0.00070 0.00345 -0.00078 0.00145 1.90997 A32 1.89850 0.00070 -0.00365 0.01605 0.01470 1.91320 A33 1.98399 0.00011 0.00049 -0.01161 -0.01106 1.97292 A34 1.83496 0.00038 0.00380 0.00492 0.00571 1.84067 A35 2.00214 -0.00024 -0.00479 -0.01052 -0.01454 1.98760 A36 1.82524 -0.00011 0.00070 0.00552 0.00696 1.83220 A37 1.92236 -0.00013 0.00226 -0.00667 -0.00621 1.91615 A38 1.94665 0.00004 0.00172 -0.00418 0.00019 1.94683 A39 1.94004 0.00037 0.00100 0.00724 0.00840 1.94844 A40 1.83301 0.00034 -0.00249 0.00261 -0.00187 1.83114 A41 1.99176 -0.00016 0.00329 0.00406 0.00833 2.00010 A42 1.82545 -0.00048 -0.00627 -0.00338 -0.00961 1.81584 A43 1.91575 0.00019 0.00207 0.00295 -0.00371 1.91204 A44 1.90823 0.00093 0.00046 -0.00181 -0.00507 1.90316 A45 1.88933 -0.00188 0.00059 -0.01426 -0.01663 1.87271 A46 1.89040 -0.00014 -0.00025 -0.00252 -0.00151 1.88888 A47 1.87531 0.00149 -0.00063 0.02011 0.01952 1.89483 A48 1.86595 0.00046 0.00217 -0.00469 -0.00147 1.86448 A49 1.91840 0.00002 0.00390 -0.00162 0.00257 1.92097 A50 2.02090 -0.00014 -0.00547 0.00140 -0.00413 2.01677 D1 1.02268 -0.00037 -0.00200 -0.02748 -0.02940 0.99328 D2 -2.07384 -0.00051 0.00802 -0.10069 -0.09303 -2.16687 D3 -0.96367 -0.00052 -0.00331 -0.04185 -0.04391 -1.00758 D4 2.22300 -0.00066 0.00672 -0.11506 -0.10754 2.11547 D5 -3.10211 -0.00095 -0.00420 -0.03729 -0.04082 3.14026 D6 0.08456 -0.00109 0.00583 -0.11050 -0.10445 -0.01988 D7 -1.04219 -0.00049 0.01393 0.02195 0.03598 -1.00621 D8 1.05382 -0.00021 0.01751 0.03053 0.04813 1.10195 D9 3.09181 -0.00041 0.01180 0.02643 0.03849 3.13030 D10 0.99382 0.00037 0.00546 0.02510 0.03014 1.02395 D11 3.08983 0.00065 0.00903 0.03368 0.04229 3.13212 D12 -1.15537 0.00046 0.00333 0.02958 0.03265 -1.12271 D13 3.09008 0.00003 0.00943 0.02421 0.03366 3.12375 D14 -1.09710 0.00031 0.01300 0.03279 0.04582 -1.05128 D15 0.94090 0.00012 0.00730 0.02869 0.03618 0.97708 D16 0.82797 0.00023 0.02628 0.05542 0.08116 0.90912 D17 -1.20018 -0.00014 0.02692 0.05886 0.08718 -1.11300 D18 3.05315 0.00020 0.03301 0.06111 0.09373 -3.13630 D19 -1.15921 0.00009 0.02306 0.03446 0.05739 -1.10183 D20 3.09582 -0.00028 0.02371 0.03790 0.06341 -3.12395 D21 1.06597 0.00006 0.02979 0.04016 0.06996 1.13593 D22 2.99188 0.00055 0.02676 0.04735 0.07364 3.06552 D23 0.96373 0.00018 0.02740 0.05079 0.07967 1.04339 D24 -1.06612 0.00052 0.03349 0.05304 0.08621 -0.97991 D25 -3.10871 -0.00028 0.00553 -0.07464 -0.07000 3.10447 D26 0.00935 0.00060 -0.00966 0.02801 0.01825 0.02760 D27 -0.01587 -0.00015 -0.00532 0.00432 -0.00110 -0.01696 D28 3.10220 0.00073 -0.02051 0.10697 0.08715 -3.09383 D29 -1.99408 -0.00012 -0.01517 -0.03468 -0.04973 -2.04381 D30 2.23885 -0.00010 -0.01180 -0.03479 -0.04662 2.19223 D31 0.12286 -0.00006 -0.01357 -0.03239 -0.04598 0.07687 D32 2.20396 -0.00019 -0.01723 -0.04113 -0.05824 2.14573 D33 0.15371 -0.00017 -0.01386 -0.04124 -0.05513 0.09859 D34 -1.96228 -0.00013 -0.01563 -0.03884 -0.05449 -2.01677 D35 0.15760 -0.00051 -0.01405 -0.04401 -0.05804 0.09956 D36 -1.89265 -0.00049 -0.01068 -0.04412 -0.05493 -1.94758 D37 2.27454 -0.00045 -0.01245 -0.04172 -0.05429 2.22025 D38 0.86032 0.00056 0.00323 0.03182 0.03502 0.89534 D39 -1.14080 -0.00019 0.00589 0.01087 0.01723 -1.12357 D40 3.03544 -0.00008 0.00172 0.01358 0.01534 3.05077 D41 2.98557 0.00063 0.00454 0.03261 0.03693 3.02249 D42 0.98445 -0.00012 0.00720 0.01166 0.01914 1.00359 D43 -1.12250 -0.00001 0.00303 0.01438 0.01724 -1.10526 D44 -1.26376 0.00057 0.00077 0.03285 0.03355 -1.23021 D45 3.01831 -0.00018 0.00343 0.01190 0.01575 3.03406 D46 0.91136 -0.00007 -0.00073 0.01462 0.01386 0.92522 D47 -0.98526 -0.00032 0.00926 -0.02904 -0.01987 -1.00513 D48 1.00872 -0.00031 0.00536 -0.02410 -0.02000 0.98873 D49 -3.14138 -0.00018 0.00770 -0.01873 -0.01172 3.13009 D50 2.13460 0.00050 -0.00484 0.06586 0.06122 2.19582 D51 -2.15460 0.00051 -0.00874 0.07080 0.06110 -2.09350 D52 -0.02151 0.00064 -0.00640 0.07617 0.06937 0.04786 D53 0.97655 -0.00043 0.02148 0.04021 0.06222 1.03877 D54 2.97163 0.00001 0.02588 0.05427 0.07788 3.04951 D55 -1.28591 0.00040 0.02465 0.06475 0.08951 -1.19639 D56 -1.04412 -0.00002 0.01972 0.03834 0.05873 -0.98539 D57 0.95096 0.00043 0.02411 0.05240 0.07440 1.02536 D58 2.97661 0.00081 0.02288 0.06288 0.08602 3.06264 D59 3.08482 -0.00006 0.02297 0.03982 0.06344 -3.13492 D60 -1.20328 0.00039 0.02736 0.05389 0.07911 -1.12418 D61 0.82237 0.00077 0.02614 0.06436 0.09073 0.91310 D62 0.14215 0.00001 -0.03047 -0.05483 -0.08547 0.05667 D63 2.24032 0.00019 -0.02867 -0.06177 -0.08956 2.15076 D64 -2.05406 -0.00026 -0.03608 -0.06224 -0.09817 -2.15223 D65 -1.89360 -0.00066 -0.02982 -0.07571 -0.10641 -2.00002 D66 0.20457 -0.00049 -0.02803 -0.08266 -0.11050 0.09407 D67 2.19338 -0.00094 -0.03544 -0.08312 -0.11911 2.07427 D68 2.39465 -0.00065 -0.03069 -0.08018 -0.11101 2.28363 D69 -1.79037 -0.00047 -0.02889 -0.08712 -0.11510 -1.90547 D70 0.19844 -0.00092 -0.03630 -0.08759 -0.12371 0.07473 D71 -2.09955 0.00131 0.03119 0.13034 0.16345 -1.93610 D72 -0.05696 0.00103 0.03544 0.13965 0.17537 0.11842 D73 2.05821 0.00088 0.03210 0.13261 0.16482 2.22303 D74 1.80039 -0.00010 0.01239 -0.01095 0.00009 1.80049 D75 -0.28161 -0.00017 0.01026 -0.00231 0.00855 -0.27305 D76 -2.38418 0.00007 0.01069 -0.00655 0.00442 -2.37976 D77 -0.11536 -0.00083 -0.03125 -0.14486 -0.17500 -0.29036 D78 -2.13260 -0.00032 -0.03398 -0.13054 -0.16393 -2.29653 D79 1.95568 -0.00101 -0.02668 -0.14343 -0.17043 1.78525 D80 0.25527 0.00057 0.01249 0.08834 0.09923 0.35450 D81 2.28840 -0.00030 0.01360 0.07578 0.08850 2.37690 D82 -1.78821 -0.00015 0.01077 0.07331 0.08402 -1.70419 Item Value Threshold Converged? Maximum Force 0.006235 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.394391 0.001800 NO RMS Displacement 0.066368 0.001200 NO Predicted change in Energy=-2.060570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.428577 1.244307 0.555895 2 6 0 -2.410817 0.405726 1.298177 3 6 0 -4.573401 0.293015 0.113572 4 6 0 -3.998984 -0.842602 -0.758201 5 6 0 -1.921918 -0.627149 0.592850 6 1 0 -5.060279 -0.124091 1.013740 7 1 0 -5.356195 0.848609 -0.425293 8 1 0 -4.420138 -0.798332 -1.777078 9 1 0 -4.284048 -1.826857 -0.349783 10 1 0 -2.134324 0.684070 2.302496 11 1 0 -1.167995 -1.326360 0.918357 12 6 0 -2.453154 -0.733612 -0.821392 13 6 0 -2.152853 0.604166 -1.548790 14 6 0 -2.780617 1.782233 -0.746848 15 8 0 -0.729921 0.850030 -1.543677 16 8 0 -1.675065 2.670001 -0.462740 17 6 0 -0.437731 1.966580 -0.686784 18 1 0 -2.013683 -1.590064 -1.363932 19 1 0 -3.807757 2.082111 1.168770 20 1 0 -3.486946 2.409310 -1.325606 21 1 0 -2.435811 0.588852 -2.615364 22 1 0 0.224848 2.653845 -1.231567 23 1 0 -0.043591 1.583023 0.266371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513286 0.000000 3 C 1.552813 2.468352 0.000000 4 C 2.531284 2.882584 1.542585 0.000000 5 C 2.402860 1.342885 2.847240 2.487160 0.000000 6 H 2.178207 2.716847 1.105138 2.186865 3.206170 7 H 2.198868 3.441184 1.100830 2.193865 3.874112 8 H 3.255507 3.865788 2.188397 1.103377 3.447748 9 H 3.314232 3.348013 2.189128 1.103098 2.812030 10 H 2.244899 1.078230 3.300517 3.895581 2.165018 11 H 3.442373 2.165408 3.855755 3.325563 1.078540 12 C 2.600102 2.406753 2.534476 1.550956 1.514473 13 C 2.543020 2.865510 2.952850 2.475151 2.481148 14 C 1.551244 2.492720 2.484385 2.893839 2.887435 15 O 3.441860 3.331509 4.222450 3.764140 2.857913 16 O 2.478916 2.961267 3.792434 4.222118 3.470794 17 C 3.318296 3.204591 4.532677 4.536423 3.250801 18 H 3.704230 3.350779 3.504449 2.206135 2.182801 19 H 1.105129 2.185967 2.213711 3.507667 3.350845 20 H 2.213749 3.472267 2.780346 3.340518 3.917891 21 H 3.387047 3.917903 3.479067 2.818089 3.469205 22 H 4.304571 4.289565 5.514174 5.503633 4.324584 23 H 3.414188 2.838029 4.712393 4.751688 2.918828 6 7 8 9 10 6 H 0.000000 7 H 1.761967 0.000000 8 H 2.941606 2.327217 0.000000 9 H 2.315414 2.883284 1.764527 0.000000 10 H 3.297761 4.224732 4.905648 4.238001 0.000000 11 H 4.074852 4.906822 4.256831 3.401244 2.625159 12 C 3.245971 3.329860 2.187818 2.183981 3.445309 13 C 3.943355 3.403440 2.675762 3.448114 3.852160 14 C 3.454070 2.758379 3.226254 3.929822 3.304869 15 O 5.122626 4.759538 4.048367 4.606835 4.097919 16 O 4.631050 4.107261 4.614352 5.200124 3.435313 17 C 5.350761 5.050696 4.969210 5.412753 3.668658 18 H 4.133298 4.242707 2.566819 2.497824 4.316125 19 H 2.541687 2.541697 4.165330 4.220531 2.457689 20 H 3.790256 2.596237 3.371000 4.419583 4.239005 21 H 4.535032 3.659581 2.562139 3.792689 4.928013 22 H 6.378942 5.920895 5.813003 6.417506 4.683514 23 H 5.351631 5.407543 5.385229 5.476166 3.053700 11 12 13 14 15 11 H 0.000000 12 C 2.242702 0.000000 13 C 3.283853 1.552076 0.000000 14 C 3.877732 2.538162 1.557254 0.000000 15 O 3.315146 2.449316 1.444025 2.389412 0.000000 16 O 4.258574 3.509792 2.382323 1.446062 2.318193 17 C 3.735400 3.372105 2.353905 2.350895 1.437472 18 H 2.448176 1.104986 2.206397 3.513028 2.763044 19 H 4.318417 3.704590 3.508299 2.194205 4.283511 20 H 4.936408 3.346777 2.255695 1.107739 3.174916 21 H 4.214567 2.228800 1.103576 2.243747 2.031450 22 H 4.733309 4.337604 3.155198 3.166619 2.064642 23 H 3.186515 3.515113 2.949907 2.925339 2.069928 16 17 18 19 20 16 O 0.000000 17 C 1.440830 0.000000 18 H 4.367490 3.948655 0.000000 19 H 2.748784 3.848831 4.808134 0.000000 20 H 2.023712 3.146715 4.262272 2.536117 0.000000 21 H 3.089290 3.099981 2.547931 4.293219 2.466257 22 H 2.049640 1.099151 4.799928 4.727621 3.721028 23 H 2.091610 1.100439 4.075246 3.902866 3.882503 21 22 23 21 H 0.000000 22 H 3.641181 0.000000 23 H 3.874982 1.860789 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 0.704144 1.293294 -0.167983 2 6 0 0.557585 0.593983 -1.501968 3 6 0 2.046676 0.821420 0.453445 4 6 0 2.044607 -0.714926 0.592026 5 6 0 0.602364 -0.746435 -1.434032 6 1 0 2.877131 1.145912 -0.199532 7 1 0 2.218099 1.306554 1.426629 8 1 0 2.113889 -1.007211 1.653727 9 1 0 2.927789 -1.150178 0.094662 10 1 0 0.413545 1.186197 -2.391415 11 1 0 0.486532 -1.434476 -2.256486 12 6 0 0.752929 -1.302873 -0.033555 13 6 0 -0.418944 -0.759845 0.827128 14 6 0 -0.415498 0.796807 0.783994 15 8 0 -1.676733 -1.158454 0.240369 16 8 0 -1.727420 1.158540 0.295009 17 6 0 -2.348046 -0.003036 -0.289418 18 1 0 0.773094 -2.407663 -0.028402 19 1 0 0.663613 2.393384 -0.265292 20 1 0 -0.354400 1.285424 1.776268 21 1 0 -0.435121 -1.178465 1.848096 22 1 0 -3.389105 -0.018712 0.062837 23 1 0 -2.216740 0.008215 -1.381937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0331771 1.1729371 1.0626373 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 388.2382944805 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999414 -0.033389 -0.004381 0.006152 Ang= -3.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113300188440 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387127 0.000503317 0.000970252 2 6 0.001418242 -0.002053637 -0.000665495 3 6 -0.000706004 0.000457977 0.001599710 4 6 -0.001091939 -0.001141489 -0.000746989 5 6 0.001497962 0.002842965 0.000609906 6 1 -0.000328346 -0.000131894 0.000085621 7 1 -0.000256471 0.000622632 -0.000623496 8 1 -0.000511197 -0.000671168 -0.000328511 9 1 -0.000039116 -0.000353789 0.000504750 10 1 -0.000706624 -0.000768114 0.000147386 11 1 -0.001259848 -0.000655345 0.000762486 12 6 -0.000989885 -0.001465851 0.000591302 13 6 0.000610970 0.000145370 0.001826939 14 6 0.001414375 0.002270768 -0.000667249 15 8 0.000364103 0.002214048 -0.004167453 16 8 -0.000190533 -0.002495139 -0.001080528 17 6 -0.000014296 0.001146111 0.002638429 18 1 0.001105414 -0.000310335 -0.001208767 19 1 -0.000444187 0.000886809 0.000880575 20 1 0.001121476 -0.000285173 -0.000121103 21 1 0.000307828 -0.000766939 -0.000723161 22 1 -0.000080059 -0.000666100 -0.000496333 23 1 -0.000834740 0.000674976 0.000211731 ------------------------------------------------------------------- Cartesian Forces: Max 0.004167453 RMS 0.001159906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002261962 RMS 0.000624585 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 13 14 DE= -1.66D-03 DEPred=-2.06D-03 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 7.21D-01 DXNew= 3.6858D+00 2.1615D+00 Trust test= 8.06D-01 RLast= 7.21D-01 DXMaxT set to 2.19D+00 ITU= 1 1 1 0 0 0 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00193 0.00241 0.00347 0.00534 0.00660 Eigenvalues --- 0.00911 0.02058 0.02571 0.02927 0.03529 Eigenvalues --- 0.03850 0.04404 0.04438 0.04626 0.04694 Eigenvalues --- 0.04823 0.04946 0.05375 0.06422 0.06672 Eigenvalues --- 0.07104 0.07390 0.07761 0.07924 0.08011 Eigenvalues --- 0.08169 0.08448 0.09000 0.09370 0.10041 Eigenvalues --- 0.10537 0.11680 0.12283 0.15569 0.15758 Eigenvalues --- 0.15900 0.16152 0.17888 0.19050 0.19255 Eigenvalues --- 0.20494 0.23344 0.23711 0.24723 0.25802 Eigenvalues --- 0.26549 0.28145 0.30404 0.32248 0.33436 Eigenvalues --- 0.33914 0.34073 0.34152 0.35158 0.36215 Eigenvalues --- 0.36924 0.37205 0.37221 0.37323 0.37519 Eigenvalues --- 0.40114 0.50316 0.58045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-2.03767784D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.06978 -0.06978 Iteration 1 RMS(Cart)= 0.06990513 RMS(Int)= 0.00568988 Iteration 2 RMS(Cart)= 0.00683569 RMS(Int)= 0.00166957 Iteration 3 RMS(Cart)= 0.00006574 RMS(Int)= 0.00166875 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00166875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85970 0.00101 -0.00065 -0.00607 -0.00733 2.85236 R2 2.93439 0.00095 -0.00138 -0.01359 -0.01489 2.91950 R3 2.93143 0.00226 -0.00040 0.00661 0.00580 2.93723 R4 2.08839 0.00131 -0.00072 -0.00156 -0.00228 2.08611 R5 2.53769 -0.00143 0.00016 -0.01900 -0.01847 2.51922 R6 2.03756 -0.00024 0.00012 -0.00051 -0.00039 2.03717 R7 2.91506 0.00166 -0.00141 -0.00534 -0.00609 2.90897 R8 2.08841 0.00026 -0.00010 -0.00112 -0.00122 2.08719 R9 2.08027 0.00080 -0.00004 0.00111 0.00107 2.08134 R10 2.08508 0.00047 -0.00006 -0.00012 -0.00019 2.08489 R11 2.08455 0.00051 -0.00004 0.00011 0.00007 2.08462 R12 2.93088 0.00201 -0.00148 -0.00624 -0.00735 2.92353 R13 2.03815 -0.00023 0.00027 0.00096 0.00122 2.03937 R14 2.86194 0.00112 -0.00031 -0.00281 -0.00220 2.85974 R15 2.93300 0.00219 -0.00004 0.01316 0.01284 2.94584 R16 2.08812 0.00127 -0.00049 0.00018 -0.00031 2.08781 R17 2.94278 0.00075 -0.00007 -0.00391 -0.00630 2.93648 R18 2.72881 0.00101 -0.00068 -0.00145 -0.00396 2.72485 R19 2.08546 0.00063 0.00006 0.00289 0.00295 2.08840 R20 2.73266 -0.00187 0.00003 -0.03414 -0.03293 2.69973 R21 2.09332 -0.00081 0.00020 -0.00124 -0.00103 2.09229 R22 2.71643 0.00099 -0.00036 -0.00036 -0.00059 2.71584 R23 2.72277 -0.00189 0.00097 0.00119 0.00407 2.72685 R24 2.07709 -0.00022 -0.00002 0.00002 0.00000 2.07709 R25 2.07953 -0.00035 0.00023 0.00149 0.00172 2.08124 A1 1.87139 -0.00051 0.00167 0.00064 0.00224 1.87363 A2 1.89987 0.00005 -0.00132 0.00071 -0.00068 1.89919 A3 1.95933 0.00032 -0.00001 -0.00049 -0.00069 1.95865 A4 1.85581 0.00027 0.00067 0.00358 0.00342 1.85924 A5 1.94921 -0.00028 -0.00155 -0.01159 -0.01253 1.93668 A6 1.92427 0.00014 0.00057 0.00738 0.00842 1.93269 A7 1.99703 0.00031 -0.00062 0.00008 0.00031 1.99734 A8 2.07864 0.00000 0.00013 -0.00028 -0.00091 2.07773 A9 2.20735 -0.00032 0.00056 0.00088 0.00068 2.20803 A10 1.91500 0.00023 0.00070 0.00597 0.00507 1.92007 A11 1.90075 -0.00006 -0.00006 -0.00040 0.00014 1.90090 A12 1.93318 -0.00010 -0.00079 -0.00872 -0.00915 1.92403 A13 1.92466 -0.00012 0.00038 0.00210 0.00280 1.92746 A14 1.93875 -0.00005 -0.00010 -0.00065 -0.00012 1.93863 A15 1.85035 0.00010 -0.00015 0.00148 0.00107 1.85142 A16 1.92857 0.00029 0.00013 0.00302 0.00339 1.93196 A17 1.92986 0.00006 0.00028 0.00044 0.00125 1.93111 A18 1.92030 -0.00059 -0.00041 -0.00262 -0.00433 1.91598 A19 1.85360 -0.00021 -0.00038 -0.00397 -0.00456 1.84905 A20 1.91770 0.00024 0.00035 0.00447 0.00537 1.92308 A21 1.91278 0.00025 0.00003 -0.00131 -0.00104 1.91174 A22 2.20757 -0.00061 0.00036 0.00239 -0.00391 2.20366 A23 2.00076 0.00053 -0.00009 0.00499 0.00201 2.00277 A24 2.07311 0.00011 -0.00038 0.00359 -0.00356 2.06954 A25 1.89284 -0.00048 -0.00011 -0.00999 -0.00962 1.88322 A26 1.84680 0.00053 -0.00055 -0.00287 -0.00492 1.84188 A27 1.94114 0.00013 0.00022 0.00747 0.00836 1.94950 A28 1.88513 -0.00010 0.00136 0.01309 0.01509 1.90022 A29 1.95355 0.00031 -0.00114 -0.00570 -0.00772 1.94583 A30 1.94014 -0.00040 0.00029 -0.00184 -0.00096 1.93918 A31 1.90997 -0.00025 0.00010 -0.00124 -0.00207 1.90790 A32 1.91320 0.00145 0.00103 0.02978 0.03418 1.94738 A33 1.97292 -0.00042 -0.00077 -0.00984 -0.01099 1.96194 A34 1.84067 -0.00065 0.00040 -0.00486 -0.00866 1.83201 A35 1.98760 0.00057 -0.00101 -0.00530 -0.00523 1.98237 A36 1.83220 -0.00066 0.00049 -0.00624 -0.00507 1.82713 A37 1.91615 0.00002 -0.00043 -0.00125 -0.00324 1.91291 A38 1.94683 0.00045 0.00001 0.00349 0.00598 1.95281 A39 1.94844 0.00009 0.00059 0.01060 0.01122 1.95966 A40 1.83114 -0.00008 -0.00013 0.00177 -0.00065 1.83049 A41 2.00010 -0.00008 0.00058 -0.00401 -0.00244 1.99765 A42 1.81584 -0.00039 -0.00067 -0.01143 -0.01164 1.80420 A43 1.91204 -0.00029 -0.00026 -0.02034 -0.03226 1.87978 A44 1.90316 0.00137 -0.00035 -0.00274 -0.00877 1.89439 A45 1.87271 -0.00047 -0.00116 -0.02424 -0.03032 1.84239 A46 1.88888 -0.00081 -0.00011 -0.00704 -0.00586 1.88303 A47 1.89483 0.00104 0.00136 0.02251 0.02473 1.91956 A48 1.86448 0.00039 -0.00010 0.00545 0.00716 1.87164 A49 1.92097 -0.00059 0.00018 -0.00266 -0.00205 1.91892 A50 2.01677 0.00036 -0.00029 0.00308 0.00270 2.01947 D1 0.99328 0.00050 -0.00205 0.03484 0.03282 1.02610 D2 -2.16687 0.00069 -0.00649 0.07177 0.06482 -2.10204 D3 -1.00758 0.00042 -0.00306 0.02997 0.02800 -0.97958 D4 2.11547 0.00062 -0.00750 0.06690 0.06000 2.17547 D5 3.14026 0.00000 -0.00285 0.02045 0.01825 -3.12468 D6 -0.01988 0.00020 -0.00729 0.05738 0.05025 0.03036 D7 -1.00621 0.00006 0.00251 0.04534 0.04819 -0.95803 D8 1.10195 0.00002 0.00336 0.05133 0.05485 1.15679 D9 3.13030 0.00004 0.00269 0.04794 0.05105 -3.10183 D10 1.02395 0.00001 0.00210 0.04823 0.05017 1.07413 D11 3.13212 -0.00004 0.00295 0.05421 0.05683 -3.09424 D12 -1.12271 -0.00002 0.00228 0.05082 0.05304 -1.06968 D13 3.12375 0.00018 0.00235 0.05285 0.05539 -3.10405 D14 -1.05128 0.00013 0.00320 0.05884 0.06205 -0.98923 D15 0.97708 0.00016 0.00252 0.05545 0.05826 1.03533 D16 0.90912 -0.00056 0.00566 0.05482 0.06004 0.96916 D17 -1.11300 -0.00073 0.00608 0.05135 0.05931 -1.05370 D18 -3.13630 -0.00059 0.00654 0.05670 0.06290 -3.07340 D19 -1.10183 -0.00013 0.00400 0.05188 0.05599 -1.04584 D20 -3.12395 -0.00030 0.00442 0.04841 0.05526 -3.06869 D21 1.13593 -0.00016 0.00488 0.05376 0.05886 1.19479 D22 3.06552 -0.00003 0.00514 0.05950 0.06426 3.12978 D23 1.04339 -0.00021 0.00556 0.05603 0.06353 1.10693 D24 -0.97991 -0.00006 0.00602 0.06139 0.06713 -0.91278 D25 3.10447 0.00044 -0.00488 0.14200 0.13632 -3.04239 D26 0.02760 -0.00028 0.00127 -0.06120 -0.05989 -0.03229 D27 -0.01696 0.00022 -0.00008 0.10188 0.10154 0.08457 D28 -3.09383 -0.00050 0.00608 -0.10131 -0.09468 3.09467 D29 -2.04381 -0.00024 -0.00347 -0.08123 -0.08444 -2.12825 D30 2.19223 -0.00019 -0.00325 -0.07847 -0.08167 2.11056 D31 0.07687 -0.00015 -0.00321 -0.07538 -0.07834 -0.00147 D32 2.14573 -0.00024 -0.00406 -0.08584 -0.08962 2.05611 D33 0.09859 -0.00018 -0.00385 -0.08308 -0.08686 0.01173 D34 -2.01677 -0.00014 -0.00380 -0.07999 -0.08353 -2.10030 D35 0.09956 -0.00025 -0.00405 -0.08859 -0.09262 0.00695 D36 -1.94758 -0.00020 -0.00383 -0.08583 -0.08985 -2.03743 D37 2.22025 -0.00016 -0.00379 -0.08274 -0.08652 2.13373 D38 0.89534 -0.00004 0.00244 0.04888 0.05170 0.94704 D39 -1.12357 0.00004 0.00120 0.03994 0.04130 -1.08227 D40 3.05077 0.00012 0.00107 0.03976 0.04084 3.09162 D41 3.02249 0.00009 0.00258 0.05386 0.05661 3.07911 D42 1.00359 0.00017 0.00134 0.04493 0.04622 1.04980 D43 -1.10526 0.00024 0.00120 0.04474 0.04576 -1.05949 D44 -1.23021 0.00011 0.00234 0.05087 0.05359 -1.17662 D45 3.03406 0.00019 0.00110 0.04194 0.04319 3.07726 D46 0.92522 0.00027 0.00097 0.04175 0.04274 0.96796 D47 -1.00513 -0.00016 -0.00139 0.02787 0.02642 -0.97871 D48 0.98873 0.00016 -0.00140 0.02616 0.02342 1.01214 D49 3.13009 -0.00020 -0.00082 0.02916 0.02756 -3.12554 D50 2.19582 -0.00079 0.00427 -0.15845 -0.15362 2.04220 D51 -2.09350 -0.00046 0.00426 -0.16016 -0.15663 -2.25013 D52 0.04786 -0.00083 0.00484 -0.15716 -0.15249 -0.10463 D53 1.03877 -0.00002 0.00434 0.05710 0.06201 1.10078 D54 3.04951 -0.00012 0.00543 0.06719 0.06975 3.11926 D55 -1.19639 -0.00025 0.00625 0.07289 0.07901 -1.11738 D56 -0.98539 0.00032 0.00410 0.06386 0.06848 -0.91691 D57 1.02536 0.00022 0.00519 0.07395 0.07622 1.10158 D58 3.06264 0.00009 0.00600 0.07965 0.08549 -3.13506 D59 -3.13492 0.00025 0.00443 0.06333 0.06853 -3.06639 D60 -1.12418 0.00015 0.00552 0.07342 0.07627 -1.04791 D61 0.91310 0.00002 0.00633 0.07912 0.08554 0.99864 D62 0.05667 0.00014 -0.00596 -0.08748 -0.09361 -0.03693 D63 2.15076 0.00063 -0.00625 -0.08299 -0.08860 2.06216 D64 -2.15223 0.00007 -0.00685 -0.09763 -0.10415 -2.25637 D65 -2.00002 -0.00108 -0.00743 -0.11912 -0.12792 -2.12794 D66 0.09407 -0.00059 -0.00771 -0.11463 -0.12291 -0.02884 D67 2.07427 -0.00115 -0.00831 -0.12926 -0.13846 1.93581 D68 2.28363 -0.00018 -0.00775 -0.10593 -0.11402 2.16961 D69 -1.90547 0.00031 -0.00803 -0.10144 -0.10901 -2.01448 D70 0.07473 -0.00025 -0.00863 -0.11607 -0.12456 -0.04983 D71 -1.93610 0.00058 0.01141 0.18611 0.19810 -1.73800 D72 0.11842 0.00067 0.01224 0.19687 0.20808 0.32650 D73 2.22303 0.00069 0.01150 0.18553 0.19574 2.41877 D74 1.80049 0.00014 0.00001 -0.00612 -0.00722 1.79326 D75 -0.27305 -0.00007 0.00060 -0.00751 -0.00607 -0.27912 D76 -2.37976 0.00024 0.00031 0.00146 0.00222 -2.37754 D77 -0.29036 -0.00052 -0.01221 -0.20391 -0.21400 -0.50436 D78 -2.29653 -0.00034 -0.01144 -0.19445 -0.20449 -2.50102 D79 1.78525 -0.00093 -0.01189 -0.20835 -0.22036 1.56489 D80 0.35450 0.00045 0.00692 0.12810 0.13425 0.48875 D81 2.37690 -0.00052 0.00618 0.11086 0.11638 2.49328 D82 -1.70419 -0.00019 0.00586 0.11665 0.12327 -1.58092 Item Value Threshold Converged? Maximum Force 0.002262 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.392803 0.001800 NO RMS Displacement 0.072144 0.001200 NO Predicted change in Energy=-8.736872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.434442 1.253445 0.551557 2 6 0 -2.414719 0.428557 1.298570 3 6 0 -4.554527 0.294415 0.090587 4 6 0 -3.953108 -0.865153 -0.723866 5 6 0 -1.875604 -0.560220 0.585223 6 1 0 -5.083103 -0.092423 0.979893 7 1 0 -5.307470 0.842606 -0.497328 8 1 0 -4.396419 -0.903532 -1.733433 9 1 0 -4.188295 -1.834439 -0.252619 10 1 0 -2.199602 0.668416 2.327319 11 1 0 -1.196482 -1.314740 0.951472 12 6 0 -2.418385 -0.695956 -0.820862 13 6 0 -2.193624 0.646899 -1.580007 14 6 0 -2.775723 1.816559 -0.738748 15 8 0 -0.790601 0.949643 -1.717971 16 8 0 -1.653625 2.650121 -0.443670 17 6 0 -0.446495 1.901418 -0.697609 18 1 0 -1.947490 -1.539584 -1.356759 19 1 0 -3.844160 2.070957 1.169981 20 1 0 -3.454710 2.489433 -1.297399 21 1 0 -2.576445 0.614290 -2.616205 22 1 0 0.287426 2.600940 -1.122062 23 1 0 -0.131357 1.375161 0.217108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509405 0.000000 3 C 1.544935 2.460893 0.000000 4 C 2.526693 2.851416 1.539362 0.000000 5 C 2.391754 1.333112 2.855117 2.474413 0.000000 6 H 2.170926 2.737380 1.104492 2.185588 3.265371 7 H 2.185677 3.429970 1.101399 2.191359 3.862323 8 H 3.286203 3.859357 2.187949 1.103278 3.442170 9 H 3.278723 3.266942 2.187221 1.103133 2.770226 10 H 2.240629 1.078022 3.269330 3.838795 2.156252 11 H 3.429864 2.154915 3.821906 3.256973 1.079188 12 C 2.591538 2.399278 2.524812 1.547065 1.513310 13 C 2.539900 2.895300 2.913587 2.472866 2.499298 14 C 1.554314 2.491493 2.483719 2.928828 2.865692 15 O 3.497563 3.465373 4.226978 3.779310 2.960003 16 O 2.472344 2.924040 3.774918 4.209903 3.378488 17 C 3.302743 3.166695 4.481031 4.466648 3.122126 18 H 3.695092 3.338061 3.500714 2.208600 2.176146 19 H 1.103922 2.181127 2.196774 3.495607 3.337701 20 H 2.224121 3.473881 2.820320 3.439562 3.916404 21 H 3.343560 3.922514 3.367766 2.768556 3.481349 22 H 4.297563 4.228510 5.498644 5.491311 4.193621 23 H 3.322204 2.698029 4.555047 4.528821 2.631275 6 7 8 9 10 6 H 0.000000 7 H 1.762612 0.000000 8 H 2.914030 2.325288 0.000000 9 H 2.313955 2.911873 1.761453 0.000000 10 H 3.272463 4.203310 4.877165 4.107951 0.000000 11 H 4.074395 4.863474 4.197310 3.266629 2.613831 12 C 3.272261 3.289173 2.188263 2.179823 3.438084 13 C 3.930493 3.302504 2.698089 3.449306 3.907390 14 C 3.452816 2.723346 3.318877 3.944803 3.324291 15 O 5.175901 4.680121 4.054186 4.630626 4.292871 16 O 4.616210 4.076834 4.670637 5.154836 3.450163 17 C 5.318604 4.978984 4.954047 5.306196 3.707272 18 H 4.169686 4.207483 2.558066 2.515407 4.302470 19 H 2.500265 2.535753 4.193136 4.170652 2.451759 20 H 3.808373 2.604779 3.548119 4.508391 4.246172 21 H 4.440124 3.464140 2.528908 3.765750 4.958162 22 H 6.365140 5.897872 5.881625 6.360865 4.670994 23 H 5.220674 5.252255 5.214193 5.194317 3.038111 11 12 13 14 15 11 H 0.000000 12 C 2.239890 0.000000 13 C 3.354207 1.558871 0.000000 14 C 3.893055 2.539127 1.553918 0.000000 15 O 3.523932 2.482434 1.441930 2.377211 0.000000 16 O 4.227945 3.453022 2.365535 1.428636 2.293530 17 C 3.691290 3.263417 2.324845 2.331137 1.437158 18 H 2.437724 1.104823 2.211589 3.511638 2.768594 19 H 4.303590 3.694875 3.509223 2.202163 4.349924 20 H 4.962736 3.383454 2.250586 1.107192 3.105690 21 H 4.284131 2.228224 1.105135 2.238305 2.026950 22 H 4.672695 4.275706 3.191175 3.185133 2.060105 23 H 2.984853 3.255365 2.830712 2.846255 2.088109 16 17 18 19 20 16 O 0.000000 17 C 1.442985 0.000000 18 H 4.298105 3.811556 0.000000 19 H 2.781680 3.880820 4.797684 0.000000 20 H 1.999645 3.123279 4.302117 2.532738 0.000000 21 H 3.117068 3.142356 2.573123 4.250199 2.454946 22 H 2.056773 1.099151 4.711037 4.754403 3.747901 23 H 2.092714 1.101347 3.777715 3.895768 3.818378 21 22 23 21 H 0.000000 22 H 3.792230 0.000000 23 H 3.819037 1.863140 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 0.739878 1.295311 -0.052392 2 6 0 0.606707 0.721276 -1.442016 3 6 0 2.039968 0.726538 0.558417 4 6 0 2.018538 -0.811715 0.504070 5 6 0 0.563029 -0.610367 -1.486827 6 1 0 2.903266 1.120392 -0.006824 7 1 0 2.163496 1.084617 1.592632 8 1 0 2.124501 -1.239070 1.515684 9 1 0 2.875539 -1.192334 -0.076947 10 1 0 0.569289 1.392952 -2.284383 11 1 0 0.556941 -1.219178 -2.377871 12 6 0 0.699127 -1.294295 -0.143761 13 6 0 -0.436843 -0.789243 0.796756 14 6 0 -0.429278 0.764427 0.823467 15 8 0 -1.740010 -1.146692 0.293619 16 8 0 -1.702634 1.146523 0.300431 17 6 0 -2.285102 0.007418 -0.366933 18 1 0 0.672206 -2.394132 -0.245104 19 1 0 0.755305 2.399118 -0.056346 20 1 0 -0.426787 1.205418 1.839043 21 1 0 -0.388289 -1.248925 1.800577 22 1 0 -3.365894 0.031094 -0.168286 23 1 0 -1.994558 0.005300 -1.429263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0336598 1.1804820 1.0751045 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0190158885 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999320 -0.035271 0.006040 0.008930 Ang= -4.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112701263862 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000919870 0.005538305 0.000230604 2 6 -0.001466319 0.006412090 0.007381727 3 6 -0.004924763 -0.000639506 0.001123590 4 6 -0.002273395 -0.003027582 -0.001973201 5 6 -0.002096757 -0.014752680 -0.001001406 6 1 -0.000872092 -0.000652505 0.000231812 7 1 -0.001032138 0.000232888 -0.000824809 8 1 -0.000346756 -0.000420306 -0.000490861 9 1 -0.000231990 -0.000678021 0.000659026 10 1 0.000691950 0.000659470 0.000411473 11 1 0.003293156 0.002160092 -0.001135943 12 6 0.005075125 0.002739401 -0.003879249 13 6 -0.001351508 -0.006218506 -0.001600134 14 6 -0.008399280 -0.000216888 -0.000266517 15 8 0.000281350 -0.000508011 -0.000626240 16 8 0.009187760 0.005603087 0.003292477 17 6 0.003619951 0.003066356 0.001299448 18 1 0.000682414 -0.000096778 -0.001995529 19 1 0.000182052 0.002540799 0.000975317 20 1 -0.001466363 -0.000988413 -0.000114397 21 1 0.001447664 -0.001010024 -0.000609386 22 1 -0.000936365 -0.000677655 -0.000379130 23 1 0.000016434 0.000934388 -0.000708674 ------------------------------------------------------------------- Cartesian Forces: Max 0.014752680 RMS 0.003305502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011630594 RMS 0.001867969 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 14 DE= 5.99D-04 DEPred=-8.74D-04 R=-6.86D-01 Trust test=-6.86D-01 RLast= 8.69D-01 DXMaxT set to 1.10D+00 ITU= -1 1 1 1 0 0 0 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59407. Iteration 1 RMS(Cart)= 0.04364914 RMS(Int)= 0.00174845 Iteration 2 RMS(Cart)= 0.00228339 RMS(Int)= 0.00038946 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00038945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85236 0.00370 0.00436 0.00000 0.00450 2.85687 R2 2.91950 0.00718 0.00884 0.00000 0.00883 2.92833 R3 2.93723 0.00175 -0.00345 0.00000 -0.00334 2.93388 R4 2.08611 0.00236 0.00135 0.00000 0.00135 2.08746 R5 2.51922 0.01105 0.01097 0.00000 0.01088 2.53010 R6 2.03717 0.00068 0.00023 0.00000 0.00023 2.03740 R7 2.90897 0.00557 0.00362 0.00000 0.00347 2.91245 R8 2.08719 0.00083 0.00073 0.00000 0.00073 2.08791 R9 2.08134 0.00126 -0.00064 0.00000 -0.00064 2.08070 R10 2.08489 0.00060 0.00011 0.00000 0.00011 2.08500 R11 2.08462 0.00093 -0.00004 0.00000 -0.00004 2.08458 R12 2.92353 0.00523 0.00437 0.00000 0.00428 2.92781 R13 2.03937 0.00018 -0.00073 0.00000 -0.00073 2.03864 R14 2.85974 0.00236 0.00131 0.00000 0.00109 2.86083 R15 2.94584 -0.00052 -0.00763 0.00000 -0.00757 2.93827 R16 2.08781 0.00133 0.00018 0.00000 0.00018 2.08800 R17 2.93648 0.00623 0.00374 0.00000 0.00429 2.94076 R18 2.72485 0.00283 0.00235 0.00000 0.00277 2.72762 R19 2.08840 0.00010 -0.00175 0.00000 -0.00175 2.08665 R20 2.69973 0.01163 0.01956 0.00000 0.01931 2.71904 R21 2.09229 0.00036 0.00061 0.00000 0.00061 2.09290 R22 2.71584 0.00326 0.00035 0.00000 0.00031 2.71615 R23 2.72685 0.00042 -0.00242 0.00000 -0.00287 2.72398 R24 2.07709 -0.00091 0.00000 0.00000 0.00000 2.07709 R25 2.08124 -0.00103 -0.00102 0.00000 -0.00102 2.08022 A1 1.87363 -0.00047 -0.00133 0.00000 -0.00132 1.87231 A2 1.89919 0.00058 0.00040 0.00000 0.00042 1.89961 A3 1.95865 -0.00017 0.00041 0.00000 0.00045 1.95910 A4 1.85924 -0.00098 -0.00203 0.00000 -0.00184 1.85740 A5 1.93668 0.00108 0.00744 0.00000 0.00731 1.94398 A6 1.93269 -0.00009 -0.00500 0.00000 -0.00511 1.92758 A7 1.99734 -0.00089 -0.00019 0.00000 -0.00040 1.99694 A8 2.07773 0.00043 0.00054 0.00000 0.00071 2.07844 A9 2.20803 0.00047 -0.00041 0.00000 -0.00024 2.20779 A10 1.92007 -0.00023 -0.00301 0.00000 -0.00263 1.91743 A11 1.90090 0.00046 -0.00008 0.00000 -0.00023 1.90067 A12 1.92403 0.00037 0.00543 0.00000 0.00535 1.92938 A13 1.92746 0.00028 -0.00166 0.00000 -0.00174 1.92572 A14 1.93863 -0.00068 0.00007 0.00000 -0.00008 1.93855 A15 1.85142 -0.00017 -0.00063 0.00000 -0.00057 1.85085 A16 1.93196 -0.00056 -0.00202 0.00000 -0.00207 1.92989 A17 1.93111 0.00017 -0.00074 0.00000 -0.00086 1.93024 A18 1.91598 0.00058 0.00257 0.00000 0.00287 1.91884 A19 1.84905 0.00005 0.00271 0.00000 0.00276 1.85180 A20 1.92308 -0.00013 -0.00319 0.00000 -0.00332 1.91976 A21 1.91174 -0.00012 0.00061 0.00000 0.00056 1.91230 A22 2.20366 0.00028 0.00233 0.00000 0.00391 2.20757 A23 2.00277 -0.00018 -0.00120 0.00000 -0.00050 2.00227 A24 2.06954 0.00024 0.00212 0.00000 0.00371 2.07325 A25 1.88322 -0.00058 0.00572 0.00000 0.00560 1.88882 A26 1.84188 -0.00058 0.00292 0.00000 0.00327 1.84515 A27 1.94950 0.00067 -0.00496 0.00000 -0.00511 1.94439 A28 1.90022 0.00124 -0.00896 0.00000 -0.00911 1.89111 A29 1.94583 -0.00016 0.00459 0.00000 0.00479 1.95062 A30 1.93918 -0.00058 0.00057 0.00000 0.00043 1.93961 A31 1.90790 0.00107 0.00123 0.00000 0.00145 1.90935 A32 1.94738 0.00143 -0.02031 0.00000 -0.02112 1.92626 A33 1.96194 -0.00156 0.00653 0.00000 0.00660 1.96853 A34 1.83201 -0.00152 0.00514 0.00000 0.00612 1.83813 A35 1.98237 0.00088 0.00311 0.00000 0.00286 1.98524 A36 1.82713 -0.00029 0.00301 0.00000 0.00288 1.83001 A37 1.91291 0.00040 0.00193 0.00000 0.00227 1.91518 A38 1.95281 0.00163 -0.00355 0.00000 -0.00410 1.94871 A39 1.95966 -0.00116 -0.00667 0.00000 -0.00667 1.95300 A40 1.83049 -0.00146 0.00039 0.00000 0.00091 1.83140 A41 1.99765 0.00028 0.00145 0.00000 0.00123 1.99888 A42 1.80420 0.00038 0.00692 0.00000 0.00679 1.81099 A43 1.87978 0.00352 0.01917 0.00000 0.02189 1.90166 A44 1.89439 0.00043 0.00521 0.00000 0.00655 1.90093 A45 1.84239 -0.00051 0.01801 0.00000 0.01917 1.86156 A46 1.88303 -0.00001 0.00348 0.00000 0.00321 1.88623 A47 1.91956 0.00011 -0.01469 0.00000 -0.01492 1.90464 A48 1.87164 0.00006 -0.00425 0.00000 -0.00464 1.86699 A49 1.91892 0.00015 0.00122 0.00000 0.00108 1.92000 A50 2.01947 0.00012 -0.00160 0.00000 -0.00158 2.01789 D1 1.02610 -0.00032 -0.01950 0.00000 -0.01952 1.00658 D2 -2.10204 -0.00101 -0.03851 0.00000 -0.03841 -2.14045 D3 -0.97958 0.00078 -0.01663 0.00000 -0.01690 -0.99647 D4 2.17547 0.00009 -0.03564 0.00000 -0.03579 2.13968 D5 -3.12468 0.00060 -0.01084 0.00000 -0.01100 -3.13568 D6 0.03036 -0.00009 -0.02985 0.00000 -0.02989 0.00047 D7 -0.95803 -0.00073 -0.02863 0.00000 -0.02872 -0.98674 D8 1.15679 -0.00024 -0.03258 0.00000 -0.03262 1.12417 D9 -3.10183 0.00003 -0.03033 0.00000 -0.03043 -3.13226 D10 1.07413 -0.00078 -0.02981 0.00000 -0.02978 1.04435 D11 -3.09424 -0.00029 -0.03376 0.00000 -0.03368 -3.12792 D12 -1.06968 -0.00002 -0.03151 0.00000 -0.03149 -1.10117 D13 -3.10405 -0.00088 -0.03291 0.00000 -0.03296 -3.13701 D14 -0.98923 -0.00039 -0.03686 0.00000 -0.03687 -1.02610 D15 1.03533 -0.00012 -0.03461 0.00000 -0.03467 1.00066 D16 0.96916 -0.00056 -0.03567 0.00000 -0.03557 0.93359 D17 -1.05370 0.00002 -0.03523 0.00000 -0.03568 -1.08937 D18 -3.07340 -0.00077 -0.03737 0.00000 -0.03729 -3.11069 D19 -1.04584 0.00021 -0.03326 0.00000 -0.03329 -1.07913 D20 -3.06869 0.00080 -0.03283 0.00000 -0.03340 -3.10209 D21 1.19479 0.00000 -0.03497 0.00000 -0.03501 1.15978 D22 3.12978 -0.00044 -0.03818 0.00000 -0.03810 3.09169 D23 1.10693 0.00014 -0.03774 0.00000 -0.03820 1.06872 D24 -0.91278 -0.00065 -0.03988 0.00000 -0.03982 -0.95260 D25 -3.04239 -0.00209 -0.08099 0.00000 -0.08084 -3.12323 D26 -0.03229 0.00098 0.03558 0.00000 0.03559 0.00330 D27 0.08457 -0.00135 -0.06032 0.00000 -0.06030 0.02428 D28 3.09467 0.00172 0.05625 0.00000 0.05614 -3.13237 D29 -2.12825 0.00018 0.05016 0.00000 0.05010 -2.07815 D30 2.11056 0.00036 0.04852 0.00000 0.04851 2.15907 D31 -0.00147 0.00003 0.04654 0.00000 0.04649 0.04502 D32 2.05611 -0.00043 0.05324 0.00000 0.05317 2.10928 D33 0.01173 -0.00024 0.05160 0.00000 0.05158 0.06331 D34 -2.10030 -0.00058 0.04962 0.00000 0.04956 -2.05074 D35 0.00695 0.00003 0.05502 0.00000 0.05501 0.06196 D36 -2.03743 0.00021 0.05338 0.00000 0.05342 -1.98401 D37 2.13373 -0.00012 0.05140 0.00000 0.05140 2.18513 D38 0.94704 0.00113 -0.03071 0.00000 -0.03080 0.91623 D39 -1.08227 0.00026 -0.02453 0.00000 -0.02457 -1.10684 D40 3.09162 0.00096 -0.02426 0.00000 -0.02427 3.06735 D41 3.07911 0.00072 -0.03363 0.00000 -0.03367 3.04543 D42 1.04980 -0.00014 -0.02746 0.00000 -0.02745 1.02236 D43 -1.05949 0.00055 -0.02719 0.00000 -0.02714 -1.08664 D44 -1.17662 0.00063 -0.03184 0.00000 -0.03192 -1.20855 D45 3.07726 -0.00023 -0.02566 0.00000 -0.02570 3.05156 D46 0.96796 0.00046 -0.02539 0.00000 -0.02539 0.94256 D47 -0.97871 -0.00140 -0.01570 0.00000 -0.01570 -0.99442 D48 1.01214 -0.00176 -0.01391 0.00000 -0.01362 0.99852 D49 -3.12554 -0.00174 -0.01637 0.00000 -0.01621 3.14143 D50 2.04220 0.00142 0.09126 0.00000 0.09116 2.13336 D51 -2.25013 0.00107 0.09305 0.00000 0.09324 -2.15689 D52 -0.10463 0.00108 0.09059 0.00000 0.09065 -0.01398 D53 1.10078 -0.00007 -0.03684 0.00000 -0.03697 1.06381 D54 3.11926 -0.00044 -0.04144 0.00000 -0.04078 3.07848 D55 -1.11738 -0.00088 -0.04694 0.00000 -0.04692 -1.16430 D56 -0.91691 0.00032 -0.04068 0.00000 -0.04080 -0.95770 D57 1.10158 -0.00006 -0.04528 0.00000 -0.04460 1.05697 D58 -3.13506 -0.00050 -0.05078 0.00000 -0.05075 3.09738 D59 -3.06639 0.00006 -0.04071 0.00000 -0.04089 -3.10728 D60 -1.04791 -0.00031 -0.04531 0.00000 -0.04470 -1.09260 D61 0.99864 -0.00076 -0.05082 0.00000 -0.05084 0.94780 D62 -0.03693 0.00010 0.05561 0.00000 0.05566 0.01872 D63 2.06216 0.00141 0.05263 0.00000 0.05251 2.11468 D64 -2.25637 0.00111 0.06187 0.00000 0.06180 -2.19458 D65 -2.12794 -0.00128 0.07599 0.00000 0.07635 -2.05159 D66 -0.02884 0.00002 0.07302 0.00000 0.07321 0.04437 D67 1.93581 -0.00027 0.08226 0.00000 0.08249 2.01830 D68 2.16961 -0.00045 0.06774 0.00000 0.06782 2.23743 D69 -2.01448 0.00085 0.06476 0.00000 0.06468 -1.94980 D70 -0.04983 0.00056 0.07400 0.00000 0.07396 0.02414 D71 -1.73800 -0.00145 -0.11769 0.00000 -0.11787 -1.85587 D72 0.32650 -0.00033 -0.12362 0.00000 -0.12342 0.20308 D73 2.41877 -0.00017 -0.11628 0.00000 -0.11601 2.30276 D74 1.79326 0.00084 0.00429 0.00000 0.00455 1.79781 D75 -0.27912 0.00038 0.00361 0.00000 0.00342 -0.27570 D76 -2.37754 0.00053 -0.00132 0.00000 -0.00141 -2.37895 D77 -0.50436 0.00002 0.12713 0.00000 0.12670 -0.37766 D78 -2.50102 0.00020 0.12148 0.00000 0.12117 -2.37985 D79 1.56489 -0.00003 0.13091 0.00000 0.13096 1.69584 D80 0.48875 -0.00118 -0.07975 0.00000 -0.07964 0.40911 D81 2.49328 -0.00140 -0.06914 0.00000 -0.06901 2.42427 D82 -1.58092 -0.00111 -0.07323 0.00000 -0.07343 -1.65434 Item Value Threshold Converged? Maximum Force 0.011631 0.000450 NO RMS Force 0.001868 0.000300 NO Maximum Displacement 0.235155 0.001800 NO RMS Displacement 0.043287 0.001200 NO Predicted change in Energy=-5.296167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.430859 1.248026 0.553786 2 6 0 -2.412171 0.414988 1.297981 3 6 0 -4.566023 0.293647 0.104510 4 6 0 -3.981405 -0.852419 -0.744048 5 6 0 -1.903332 -0.600445 0.589070 6 1 0 -5.069514 -0.110647 1.001055 7 1 0 -5.337079 0.846404 -0.454300 8 1 0 -4.412543 -0.841844 -1.759607 9 1 0 -4.246250 -1.831109 -0.309446 10 1 0 -2.160304 0.678320 2.312682 11 1 0 -1.179037 -1.322680 0.931984 12 6 0 -2.439764 -0.719198 -0.821599 13 6 0 -2.169484 0.620765 -1.562576 14 6 0 -2.778618 1.795905 -0.744214 15 8 0 -0.752066 0.888024 -1.616364 16 8 0 -1.666526 2.661845 -0.454913 17 6 0 -0.440113 1.941796 -0.690003 18 1 0 -1.988044 -1.570975 -1.361298 19 1 0 -3.822248 2.077912 1.168873 20 1 0 -3.473966 2.441843 -1.315047 21 1 0 -2.493624 0.598856 -2.617910 22 1 0 0.250805 2.638195 -1.185779 23 1 0 -0.076794 1.499599 0.250336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511788 0.000000 3 C 1.549608 2.465396 0.000000 4 C 2.529693 2.870314 1.541200 0.000000 5 C 2.398214 1.338872 2.850285 2.481750 0.000000 6 H 2.175139 2.725056 1.104876 2.186228 3.230223 7 H 2.193447 3.436815 1.101061 2.192671 3.869446 8 H 3.268494 3.863931 2.188111 1.103337 3.445388 9 H 3.300168 3.315513 2.188197 1.103112 2.794839 10 H 2.243344 1.078146 3.288082 3.873393 2.161508 11 H 3.438352 2.161958 3.843033 3.299014 1.078803 12 C 2.596908 2.404113 2.530714 1.549329 1.513885 13 C 2.542344 2.878198 2.937615 2.474534 2.488327 14 C 1.552545 2.492343 2.484337 2.908662 2.878588 15 O 3.466278 3.387198 4.226223 3.770770 2.899119 16 O 2.475729 2.945673 3.785287 4.218094 3.433441 17 C 3.312536 3.189394 4.513401 4.511243 3.200005 18 H 3.700815 3.345997 3.503054 2.206991 2.180146 19 H 1.104639 2.184102 2.206733 3.503061 3.345446 20 H 2.218016 3.473249 2.796869 3.381670 3.917661 21 H 3.370384 3.921051 3.435049 2.798401 3.474404 22 H 4.302710 4.266515 5.510316 5.503737 4.275417 23 H 3.377148 2.779914 4.650674 4.665488 2.803778 6 7 8 9 10 6 H 0.000000 7 H 1.762271 0.000000 8 H 2.930447 2.325677 0.000000 9 H 2.314124 2.894818 1.763312 0.000000 10 H 3.287299 4.216200 4.895612 4.186163 0.000000 11 H 4.075488 4.890401 4.234552 3.347752 2.621681 12 C 3.256991 3.313677 2.187867 2.182210 3.443091 13 C 3.939206 3.363458 2.685026 3.448910 3.875696 14 C 3.453854 2.744326 3.264729 3.936775 3.312993 15 O 5.146706 4.730166 4.051179 4.616388 4.179056 16 O 4.624595 4.094971 4.638822 5.182931 3.440606 17 C 5.338872 5.023517 4.967183 5.372739 3.683958 18 H 4.148341 4.228759 2.562905 2.504707 4.311279 19 H 2.524604 2.538901 4.177250 4.200673 2.455446 20 H 3.798066 2.599519 3.444003 4.457104 4.242185 21 H 4.498390 3.581581 2.548441 3.782253 4.942484 22 H 6.375278 5.913546 5.846945 6.400480 4.679079 23 H 5.299408 5.347315 5.321743 5.365756 3.044467 11 12 13 14 15 11 H 0.000000 12 C 2.242471 0.000000 13 C 3.313728 1.554863 0.000000 14 C 3.885083 2.539007 1.556186 0.000000 15 O 3.400529 2.462344 1.443396 2.385750 0.000000 16 O 4.247066 3.487665 2.376108 1.438852 2.309035 17 C 3.719362 3.331188 2.344617 2.343679 1.437322 18 H 2.444440 1.104920 2.208429 3.513073 2.763942 19 H 4.313548 3.700955 3.509375 2.197406 4.312701 20 H 4.948482 3.362327 2.253723 1.107517 3.148631 21 H 4.245254 2.228654 1.104209 2.241625 2.029713 22 H 4.713587 4.317856 3.173294 3.175191 2.062584 23 H 3.105615 3.414050 2.904883 2.894267 2.077158 16 17 18 19 20 16 O 0.000000 17 C 1.441467 0.000000 18 H 4.340699 3.896959 0.000000 19 H 2.761303 3.861707 4.804211 0.000000 20 H 2.013720 3.137673 4.279346 2.534483 0.000000 21 H 3.101381 3.120452 2.557900 4.276981 2.460715 22 H 2.052043 1.099151 4.770782 4.737938 3.732182 23 H 2.091755 1.100807 3.959629 3.899561 3.857334 21 22 23 21 H 0.000000 22 H 3.706992 0.000000 23 H 3.857362 1.861760 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 0.718394 1.295705 -0.121109 2 6 0 0.576231 0.646954 -1.479202 3 6 0 2.044770 0.784976 0.496278 4 6 0 2.035537 -0.755024 0.556378 5 6 0 0.585629 -0.691697 -1.456787 6 1 0 2.887953 1.140014 -0.123191 7 1 0 2.197905 1.219250 1.496424 8 1 0 2.121227 -1.102857 1.599940 9 1 0 2.907821 -1.169390 0.023200 10 1 0 0.474365 1.273010 -2.351025 11 1 0 0.513642 -1.348054 -2.309916 12 6 0 0.731952 -1.300819 -0.078597 13 6 0 -0.425332 -0.772680 0.815474 14 6 0 -0.420814 0.783431 0.800941 15 8 0 -1.702355 -1.155443 0.262214 16 8 0 -1.717361 1.153259 0.298459 17 6 0 -2.324430 0.001765 -0.320698 18 1 0 0.733648 -2.405076 -0.116839 19 1 0 0.700189 2.398597 -0.180479 20 1 0 -0.383196 1.252472 1.803527 21 1 0 -0.414613 -1.207898 1.830239 22 1 0 -3.384283 0.002280 -0.029417 23 1 0 -2.128550 0.009449 -1.403911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0329119 1.1756162 1.0670701 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 388.5067611730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.014450 0.002246 0.003481 Ang= -1.72 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 0.020805 -0.003790 -0.005462 Ang= 2.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113704370263 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192826 0.002434783 0.000600483 2 6 0.000440869 0.001366653 0.002392419 3 6 -0.002413788 0.000086930 0.001446342 4 6 -0.001568262 -0.001880522 -0.001295598 5 6 0.000050935 -0.004270038 0.000141312 6 1 -0.000552685 -0.000340749 0.000151778 7 1 -0.000578337 0.000472092 -0.000690877 8 1 -0.000444278 -0.000571703 -0.000394155 9 1 -0.000116803 -0.000494944 0.000556146 10 1 -0.000132296 -0.000196493 0.000201107 11 1 0.000456262 0.000601048 -0.000108862 12 6 0.001495903 0.000311859 -0.001108334 13 6 0.000108351 -0.002275820 0.000941383 14 6 -0.002293078 0.001028819 -0.000545845 15 8 0.000075165 0.001407142 -0.003108720 16 8 0.003459745 0.000917674 0.000418769 17 6 0.001102356 0.001566705 0.002351478 18 1 0.000957245 -0.000215090 -0.001520042 19 1 -0.000169187 0.001548539 0.000913494 20 1 0.000084177 -0.000599356 -0.000107934 21 1 0.000835479 -0.000880471 -0.000641722 22 1 -0.000381924 -0.000721992 -0.000470180 23 1 -0.000608673 0.000704936 -0.000122441 ------------------------------------------------------------------- Cartesian Forces: Max 0.004270038 RMS 0.001274225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003433556 RMS 0.000829445 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 Update second derivatives using D2CorX and points 15 14 16 ITU= 0 -1 1 1 1 0 0 0 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.00257 0.00379 0.00562 0.00724 Eigenvalues --- 0.01429 0.02073 0.02531 0.02902 0.03521 Eigenvalues --- 0.03864 0.04388 0.04456 0.04618 0.04661 Eigenvalues --- 0.04907 0.04944 0.05364 0.06413 0.06689 Eigenvalues --- 0.07004 0.07423 0.07801 0.07924 0.08030 Eigenvalues --- 0.08337 0.08401 0.09021 0.09404 0.09960 Eigenvalues --- 0.10461 0.11592 0.12326 0.15471 0.15819 Eigenvalues --- 0.15963 0.16200 0.17973 0.19161 0.19210 Eigenvalues --- 0.21263 0.23215 0.23937 0.24978 0.26535 Eigenvalues --- 0.27283 0.28554 0.29989 0.33311 0.33600 Eigenvalues --- 0.33966 0.34071 0.34159 0.35154 0.35866 Eigenvalues --- 0.36920 0.37194 0.37215 0.37336 0.37590 Eigenvalues --- 0.39535 0.50158 0.61428 RFO step: Lambda=-8.02900353D-04 EMin= 2.00600024D-03 Quartic linear search produced a step of -0.00280. Iteration 1 RMS(Cart)= 0.02451102 RMS(Int)= 0.00061284 Iteration 2 RMS(Cart)= 0.00073413 RMS(Int)= 0.00019082 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00019082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85687 0.00205 0.00001 0.00715 0.00718 2.86405 R2 2.92833 0.00341 0.00002 0.00790 0.00796 2.93629 R3 2.93388 0.00191 -0.00001 0.00911 0.00905 2.94293 R4 2.08746 0.00173 0.00000 0.00765 0.00765 2.09511 R5 2.53010 0.00343 0.00002 0.00518 0.00523 2.53533 R6 2.03740 0.00011 0.00000 -0.00047 -0.00047 2.03693 R7 2.91245 0.00323 0.00001 0.01485 0.01493 2.92738 R8 2.08791 0.00050 0.00000 0.00075 0.00075 2.08866 R9 2.08070 0.00099 0.00000 0.00284 0.00284 2.08354 R10 2.08500 0.00053 0.00000 0.00129 0.00129 2.08630 R11 2.08458 0.00069 0.00000 0.00170 0.00170 2.08628 R12 2.92781 0.00330 0.00001 0.01008 0.01009 2.93790 R13 2.03864 -0.00013 0.00000 -0.00071 -0.00071 2.03793 R14 2.86083 0.00157 0.00000 0.00118 0.00118 2.86201 R15 2.93827 0.00096 -0.00001 0.00719 0.00716 2.94543 R16 2.08800 0.00130 0.00000 0.00633 0.00633 2.09432 R17 2.94076 0.00269 0.00001 0.00437 0.00412 2.94488 R18 2.72762 0.00135 0.00000 -0.00389 -0.00406 2.72356 R19 2.08665 0.00039 0.00000 0.00126 0.00126 2.08791 R20 2.71904 0.00328 0.00004 0.01725 0.01739 2.73643 R21 2.09290 -0.00035 0.00000 -0.00214 -0.00214 2.09076 R22 2.71615 0.00179 0.00000 0.00405 0.00408 2.72022 R23 2.72398 -0.00110 0.00000 -0.00271 -0.00249 2.72148 R24 2.07709 -0.00049 0.00000 -0.00192 -0.00192 2.07518 R25 2.08022 -0.00059 0.00000 -0.00197 -0.00197 2.07825 A1 1.87231 -0.00041 0.00000 -0.00323 -0.00325 1.86906 A2 1.89961 0.00015 0.00000 0.00152 0.00155 1.90117 A3 1.95910 0.00013 0.00000 0.00081 0.00077 1.95987 A4 1.85740 -0.00019 0.00000 -0.00286 -0.00298 1.85442 A5 1.94398 0.00023 0.00001 0.00312 0.00322 1.94721 A6 1.92758 0.00007 -0.00001 0.00035 0.00039 1.92797 A7 1.99694 -0.00013 0.00000 0.00435 0.00438 2.00132 A8 2.07844 0.00014 0.00000 -0.00189 -0.00195 2.07649 A9 2.20779 -0.00001 0.00000 -0.00239 -0.00245 2.20534 A10 1.91743 -0.00003 -0.00001 0.00137 0.00114 1.91858 A11 1.90067 0.00018 0.00000 0.00375 0.00381 1.90448 A12 1.92938 0.00010 0.00001 -0.00357 -0.00349 1.92590 A13 1.92572 0.00005 0.00000 -0.00122 -0.00117 1.92455 A14 1.93855 -0.00026 0.00000 -0.00171 -0.00164 1.93691 A15 1.85085 -0.00003 0.00000 0.00145 0.00142 1.85227 A16 1.92989 -0.00006 0.00000 0.00210 0.00219 1.93208 A17 1.93024 0.00011 0.00000 -0.00217 -0.00211 1.92813 A18 1.91884 -0.00013 0.00000 -0.00093 -0.00118 1.91766 A19 1.85180 -0.00011 0.00001 -0.00172 -0.00175 1.85005 A20 1.91976 0.00010 -0.00001 0.00454 0.00461 1.92436 A21 1.91230 0.00009 0.00000 -0.00183 -0.00175 1.91056 A22 2.20757 -0.00027 0.00000 -0.00249 -0.00272 2.20485 A23 2.00227 0.00018 0.00000 -0.00006 -0.00025 2.00202 A24 2.07325 0.00010 0.00000 0.00305 0.00281 2.07606 A25 1.88882 -0.00046 0.00001 -0.01413 -0.01415 1.87467 A26 1.84515 0.00011 0.00000 0.00116 0.00110 1.84625 A27 1.94439 0.00032 -0.00001 0.00957 0.00966 1.95405 A28 1.89111 0.00037 -0.00002 0.01036 0.01038 1.90149 A29 1.95062 0.00012 0.00001 0.00416 0.00419 1.95481 A30 1.93961 -0.00047 0.00000 -0.01133 -0.01132 1.92829 A31 1.90935 0.00030 0.00000 0.00564 0.00556 1.91491 A32 1.92626 0.00136 -0.00004 0.02798 0.02826 1.95452 A33 1.96853 -0.00084 0.00001 -0.01596 -0.01592 1.95261 A34 1.83813 -0.00088 0.00001 -0.00522 -0.00597 1.83216 A35 1.98524 0.00065 0.00001 0.00616 0.00628 1.99152 A36 1.83001 -0.00057 0.00001 -0.01727 -0.01698 1.81304 A37 1.91518 0.00021 0.00000 -0.00181 -0.00189 1.91329 A38 1.94871 0.00075 -0.00001 0.00310 0.00346 1.95217 A39 1.95300 -0.00037 -0.00001 0.00297 0.00292 1.95592 A40 1.83140 -0.00057 0.00000 -0.00210 -0.00248 1.82892 A41 1.99888 0.00002 0.00000 -0.00443 -0.00432 1.99457 A42 1.81099 -0.00002 0.00001 0.00241 0.00242 1.81341 A43 1.90166 0.00096 0.00003 -0.00308 -0.00460 1.89707 A44 1.90093 0.00072 0.00001 -0.00512 -0.00574 1.89519 A45 1.86156 -0.00031 0.00003 -0.01008 -0.01069 1.85086 A46 1.88623 -0.00069 0.00001 -0.01266 -0.01238 1.87385 A47 1.90464 0.00072 -0.00003 0.01356 0.01353 1.91817 A48 1.86699 0.00021 -0.00001 0.00389 0.00394 1.87094 A49 1.92000 -0.00032 0.00000 -0.00544 -0.00526 1.91474 A50 2.01789 0.00032 0.00000 0.00881 0.00881 2.02670 D1 1.00658 0.00018 -0.00004 0.00314 0.00306 1.00964 D2 -2.14045 0.00002 -0.00007 0.01640 0.01628 -2.12417 D3 -0.99647 0.00055 -0.00003 0.00740 0.00746 -0.98901 D4 2.13968 0.00038 -0.00007 0.02065 0.02068 2.16036 D5 -3.13568 0.00027 -0.00002 0.00535 0.00536 -3.13032 D6 0.00047 0.00010 -0.00006 0.01860 0.01858 0.01904 D7 -0.98674 -0.00021 -0.00005 0.02417 0.02412 -0.96262 D8 1.12417 -0.00005 -0.00006 0.02586 0.02579 1.14995 D9 -3.13226 0.00008 -0.00006 0.02780 0.02776 -3.10450 D10 1.04435 -0.00033 -0.00006 0.02295 0.02289 1.06724 D11 -3.12792 -0.00017 -0.00006 0.02464 0.02455 -3.10337 D12 -1.10117 -0.00004 -0.00006 0.02658 0.02652 -1.07464 D13 -3.13701 -0.00024 -0.00006 0.02337 0.02332 -3.11368 D14 -1.02610 -0.00008 -0.00007 0.02506 0.02499 -1.00111 D15 1.00066 0.00005 -0.00007 0.02700 0.02696 1.02762 D16 0.93359 -0.00051 -0.00007 0.00773 0.00758 0.94117 D17 -1.08937 -0.00039 -0.00007 0.00959 0.00974 -1.07963 D18 -3.11069 -0.00061 -0.00007 0.00271 0.00260 -3.10809 D19 -1.07913 -0.00001 -0.00006 0.01223 0.01215 -1.06698 D20 -3.10209 0.00012 -0.00006 0.01408 0.01431 -3.08778 D21 1.15978 -0.00010 -0.00007 0.00721 0.00717 1.16695 D22 3.09169 -0.00021 -0.00007 0.01000 0.00986 3.10154 D23 1.06872 -0.00008 -0.00007 0.01186 0.01202 1.08075 D24 -0.95260 -0.00030 -0.00008 0.00498 0.00488 -0.94771 D25 -3.12323 -0.00058 -0.00016 -0.04526 -0.04536 3.11460 D26 0.00330 0.00023 0.00007 -0.00576 -0.00570 -0.00239 D27 0.02428 -0.00041 -0.00012 -0.05967 -0.05972 -0.03545 D28 -3.13237 0.00041 0.00011 -0.02018 -0.02006 3.13075 D29 -2.07815 -0.00007 0.00010 -0.04170 -0.04159 -2.11974 D30 2.15907 0.00004 0.00009 -0.03954 -0.03948 2.11959 D31 0.04502 -0.00007 0.00009 -0.03523 -0.03516 0.00986 D32 2.10928 -0.00030 0.00010 -0.04645 -0.04631 2.06297 D33 0.06331 -0.00020 0.00010 -0.04430 -0.04420 0.01911 D34 -2.05074 -0.00030 0.00010 -0.03999 -0.03988 -2.09062 D35 0.06196 -0.00014 0.00011 -0.04643 -0.04633 0.01564 D36 -1.98401 -0.00004 0.00010 -0.04428 -0.04421 -2.02822 D37 2.18513 -0.00014 0.00010 -0.03997 -0.03989 2.14524 D38 0.91623 0.00042 -0.00006 0.03143 0.03135 0.94758 D39 -1.10684 0.00015 -0.00005 0.02557 0.02552 -1.08132 D40 3.06735 0.00047 -0.00005 0.03321 0.03314 3.10048 D41 3.04543 0.00033 -0.00006 0.03643 0.03633 3.08177 D42 1.02236 0.00006 -0.00005 0.03057 0.03050 1.05286 D43 -1.08664 0.00037 -0.00005 0.03820 0.03812 -1.04852 D44 -1.20855 0.00030 -0.00006 0.03590 0.03585 -1.17270 D45 3.05156 0.00003 -0.00005 0.03004 0.03002 3.08158 D46 0.94256 0.00035 -0.00005 0.03768 0.03763 0.98020 D47 -0.99442 -0.00065 -0.00003 -0.00848 -0.00846 -1.00287 D48 0.99852 -0.00056 -0.00003 -0.00907 -0.00922 0.98931 D49 3.14143 -0.00082 -0.00003 -0.01348 -0.01355 3.12788 D50 2.13336 0.00010 0.00017 0.02770 0.02801 2.16137 D51 -2.15689 0.00019 0.00018 0.02712 0.02725 -2.12963 D52 -0.01398 -0.00007 0.00017 0.02270 0.02292 0.00894 D53 1.06381 -0.00004 -0.00007 0.01249 0.01244 1.07625 D54 3.07848 -0.00016 -0.00008 0.02530 0.02494 3.10343 D55 -1.16430 -0.00050 -0.00009 0.01205 0.01191 -1.15239 D56 -0.95770 0.00025 -0.00008 0.02333 0.02333 -0.93437 D57 1.05697 0.00014 -0.00009 0.03614 0.03583 1.09280 D58 3.09738 -0.00021 -0.00010 0.02288 0.02280 3.12017 D59 -3.10728 0.00016 -0.00008 0.01844 0.01845 -3.08883 D60 -1.09260 0.00004 -0.00009 0.03124 0.03095 -1.06165 D61 0.94780 -0.00030 -0.00010 0.01799 0.01792 0.96572 D62 0.01872 0.00015 0.00011 -0.02361 -0.02353 -0.00481 D63 2.11468 0.00082 0.00010 -0.02208 -0.02183 2.09285 D64 -2.19458 0.00046 0.00012 -0.02262 -0.02250 -2.21708 D65 -2.05159 -0.00112 0.00014 -0.05643 -0.05633 -2.10792 D66 0.04437 -0.00044 0.00014 -0.05489 -0.05463 -0.01026 D67 2.01830 -0.00080 0.00016 -0.05543 -0.05530 1.96300 D68 2.23743 -0.00022 0.00013 -0.03560 -0.03546 2.20198 D69 -1.94980 0.00045 0.00012 -0.03406 -0.03375 -1.98355 D70 0.02414 0.00009 0.00014 -0.03460 -0.03443 -0.01029 D71 -1.85587 -0.00016 -0.00022 0.06450 0.06430 -1.79156 D72 0.20308 0.00038 -0.00024 0.08240 0.08206 0.28514 D73 2.30276 0.00044 -0.00022 0.07881 0.07860 2.38136 D74 1.79781 0.00035 0.00001 0.00604 0.00596 1.80377 D75 -0.27570 0.00004 0.00001 0.00784 0.00791 -0.26780 D76 -2.37895 0.00028 0.00000 0.01266 0.01276 -2.36620 D77 -0.37766 -0.00049 0.00024 -0.08059 -0.08028 -0.45794 D78 -2.37985 -0.00025 0.00023 -0.07400 -0.07382 -2.45367 D79 1.69584 -0.00066 0.00025 -0.08547 -0.08540 1.61044 D80 0.40911 0.00007 -0.00015 0.04143 0.04094 0.45005 D81 2.42427 -0.00076 -0.00013 0.02389 0.02351 2.44778 D82 -1.65434 -0.00043 -0.00014 0.03397 0.03374 -1.62060 Item Value Threshold Converged? Maximum Force 0.003434 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.114341 0.001800 NO RMS Displacement 0.024633 0.001200 NO Predicted change in Energy=-4.438025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.436419 1.254059 0.559636 2 6 0 -2.422051 0.410614 1.305740 3 6 0 -4.570981 0.299317 0.095321 4 6 0 -3.974438 -0.866137 -0.732670 5 6 0 -1.903184 -0.601278 0.593810 6 1 0 -5.099830 -0.093088 0.982993 7 1 0 -5.323545 0.853992 -0.489169 8 1 0 -4.415008 -0.891385 -1.744659 9 1 0 -4.222854 -1.836457 -0.268329 10 1 0 -2.189419 0.657238 2.328931 11 1 0 -1.153512 -1.300085 0.929461 12 6 0 -2.429723 -0.714710 -0.821687 13 6 0 -2.177911 0.632063 -1.564781 14 6 0 -2.776036 1.809102 -0.736940 15 8 0 -0.772668 0.931926 -1.676871 16 8 0 -1.646102 2.665403 -0.442218 17 6 0 -0.434238 1.929993 -0.696345 18 1 0 -1.962005 -1.554952 -1.372587 19 1 0 -3.830665 2.084216 1.179791 20 1 0 -3.463434 2.462700 -1.306483 21 1 0 -2.525472 0.595181 -2.612916 22 1 0 0.274416 2.624539 -1.166789 23 1 0 -0.093877 1.444562 0.229934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515590 0.000000 3 C 1.553818 2.468887 0.000000 4 C 2.540620 2.862711 1.549101 0.000000 5 C 2.407125 1.341638 2.859493 2.473821 0.000000 6 H 2.181965 2.743790 1.105272 2.192627 3.260102 7 H 2.195743 3.440487 1.102563 2.199597 3.871630 8 H 3.297019 3.869369 2.197185 1.104021 3.444105 9 H 3.294737 3.281755 2.194302 1.104012 2.765831 10 H 2.245353 1.077896 3.284655 3.857508 2.162508 11 H 3.445589 2.162699 3.864320 3.302819 1.078425 12 C 2.607209 2.406732 2.540500 1.554670 1.514510 13 C 2.546344 2.889383 2.931457 2.482845 2.501223 14 C 1.557333 2.500723 2.488762 2.931398 2.888373 15 O 3.493035 3.447927 4.238872 3.791553 2.963912 16 O 2.490148 2.956608 3.800293 4.239963 3.436663 17 C 3.323773 3.204413 4.516468 4.511395 3.198381 18 H 3.714555 3.353883 3.521338 2.221226 2.186246 19 H 1.108686 2.191119 2.215854 3.518915 3.357147 20 H 2.223498 3.481271 2.805698 3.416364 3.928544 21 H 3.365862 3.924363 3.406785 2.787522 3.478771 22 H 4.316139 4.276190 5.520638 5.515980 4.271715 23 H 3.364162 2.765286 4.623220 4.617867 2.755261 6 7 8 9 10 6 H 0.000000 7 H 1.764730 0.000000 8 H 2.923414 2.334102 0.000000 9 H 2.318239 2.915271 1.763416 0.000000 10 H 3.293179 4.219377 4.893426 4.135110 0.000000 11 H 4.127122 4.903237 4.237371 3.338152 2.619683 12 C 3.282188 3.308413 2.196463 2.186284 3.444761 13 C 3.943933 3.331847 2.712536 3.457769 3.893810 14 C 3.460711 2.731928 3.315774 3.950061 3.327232 15 O 5.181685 4.703954 4.073782 4.642383 4.257826 16 O 4.644215 4.099634 4.691900 5.190051 3.465139 17 C 5.355445 5.010591 4.990558 5.359380 3.721943 18 H 4.187094 4.228875 2.568265 2.531811 4.318187 19 H 2.527877 2.554911 4.212845 4.197921 2.459772 20 H 3.801519 2.591516 3.513883 4.487453 4.254297 21 H 4.475667 3.522286 2.556188 3.780351 4.953648 22 H 6.394496 5.910260 5.889512 6.397902 4.707528 23 H 5.290656 5.311809 5.294133 5.297339 3.068708 11 12 13 14 15 11 H 0.000000 12 C 2.244525 0.000000 13 C 3.317202 1.558652 0.000000 14 C 3.882849 2.548871 1.558363 0.000000 15 O 3.452518 2.487686 1.441245 2.380418 0.000000 16 O 4.224836 3.490447 2.382738 1.448054 2.300477 17 C 3.687005 3.315438 2.340769 2.345267 1.439480 18 H 2.453170 1.108268 2.206034 3.519028 2.773387 19 H 4.322420 3.715177 3.517530 2.204946 4.340464 20 H 4.949115 3.376318 2.251782 1.106385 3.117800 21 H 4.245319 2.221145 1.104874 2.248483 2.015415 22 H 4.672891 4.310690 3.184692 3.186685 2.054630 23 H 3.024112 3.350304 2.867813 2.874319 2.087931 16 17 18 19 20 16 O 0.000000 17 C 1.440147 0.000000 18 H 4.333218 3.864740 0.000000 19 H 2.782266 3.883219 4.821833 0.000000 20 H 2.022557 3.135614 4.289544 2.541588 0.000000 21 H 3.125866 3.135000 2.545384 4.278479 2.464582 22 H 2.053062 1.098136 4.744689 4.759210 3.743959 23 H 2.086060 1.099764 3.880085 3.908321 3.840716 21 22 23 21 H 0.000000 22 H 3.748192 0.000000 23 H 3.836130 1.865160 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 0.729024 1.303661 -0.087098 2 6 0 0.606438 0.683644 -1.464619 3 6 0 2.044365 0.765009 0.540660 4 6 0 2.036776 -0.784060 0.534154 5 6 0 0.600875 -0.657932 -1.476336 6 1 0 2.904764 1.146127 -0.039071 7 1 0 2.168176 1.154811 1.564560 8 1 0 2.141077 -1.179128 1.559778 9 1 0 2.902215 -1.172096 -0.030900 10 1 0 0.540787 1.330445 -2.324386 11 1 0 0.499215 -1.288827 -2.345035 12 6 0 0.721370 -1.303422 -0.111579 13 6 0 -0.431982 -0.782500 0.798264 14 6 0 -0.429818 0.775822 0.809428 15 8 0 -1.729119 -1.149466 0.288401 16 8 0 -1.727868 1.151010 0.288696 17 6 0 -2.317748 0.000757 -0.346111 18 1 0 0.698070 -2.409794 -0.172035 19 1 0 0.718104 2.411739 -0.122151 20 1 0 -0.409707 1.223504 1.820993 21 1 0 -0.402752 -1.241004 1.803085 22 1 0 -3.386509 0.003123 -0.093830 23 1 0 -2.073342 0.002876 -1.418372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0238507 1.1672676 1.0608762 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 387.8837283548 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.009793 0.003246 0.001885 Ang= -1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113943106435 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001229368 0.000627335 -0.000739501 2 6 -0.000824608 -0.000049763 -0.000577259 3 6 0.000485664 -0.000955567 -0.000513685 4 6 -0.000292291 0.001194640 -0.000296137 5 6 0.000777839 0.001395129 -0.000731570 6 1 0.000160879 -0.000061961 -0.000406083 7 1 0.000130633 -0.000249538 -0.000261917 8 1 0.000181771 0.000050542 0.000494466 9 1 0.000183919 0.000263054 0.000386242 10 1 0.000346740 0.000272882 -0.000034536 11 1 -0.000802288 -0.000522232 0.000346467 12 6 0.000347968 0.001810866 -0.000553476 13 6 -0.001765457 -0.002290708 0.001096448 14 6 0.000087866 0.000094898 0.002275432 15 8 0.001382162 -0.000500658 0.000259655 16 8 -0.002223009 -0.001631247 0.000019483 17 6 0.000234868 0.000861969 0.000459862 18 1 -0.000671396 0.000730787 0.000008052 19 1 0.000640247 -0.000527809 -0.000574617 20 1 0.000324764 -0.000200352 0.000451754 21 1 -0.000155910 -0.000241616 -0.000643900 22 1 0.000061452 -0.000213499 -0.000055610 23 1 0.000158818 0.000142849 -0.000409570 ------------------------------------------------------------------- Cartesian Forces: Max 0.002290708 RMS 0.000799450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002949614 RMS 0.000481082 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 15 16 17 DE= -2.39D-04 DEPred=-4.44D-04 R= 5.38D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 1.8429D+00 9.7254D-01 Trust test= 5.38D-01 RLast= 3.24D-01 DXMaxT set to 1.10D+00 ITU= 1 0 -1 1 1 1 0 0 0 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00259 0.00282 0.00452 0.00548 0.00721 Eigenvalues --- 0.01491 0.02026 0.02534 0.02809 0.03485 Eigenvalues --- 0.03847 0.04369 0.04447 0.04601 0.04699 Eigenvalues --- 0.04778 0.04942 0.05355 0.06386 0.06701 Eigenvalues --- 0.07026 0.07393 0.07735 0.07918 0.08027 Eigenvalues --- 0.08300 0.08389 0.09061 0.09389 0.09905 Eigenvalues --- 0.10286 0.11504 0.12323 0.15786 0.15878 Eigenvalues --- 0.16060 0.16428 0.18234 0.19094 0.19149 Eigenvalues --- 0.20990 0.23598 0.24114 0.25293 0.26548 Eigenvalues --- 0.27525 0.29195 0.30443 0.33246 0.33917 Eigenvalues --- 0.34015 0.34144 0.34495 0.35164 0.35665 Eigenvalues --- 0.36983 0.37183 0.37230 0.37497 0.38739 Eigenvalues --- 0.39406 0.50145 0.60352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-7.70257407D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70908 0.29092 Iteration 1 RMS(Cart)= 0.01649227 RMS(Int)= 0.00025272 Iteration 2 RMS(Cart)= 0.00028798 RMS(Int)= 0.00005045 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86405 -0.00117 -0.00209 0.00173 -0.00034 2.86371 R2 2.93629 -0.00003 -0.00231 0.00648 0.00415 2.94044 R3 2.94293 -0.00291 -0.00263 -0.00503 -0.00765 2.93528 R4 2.09511 -0.00094 -0.00222 0.00062 -0.00161 2.09351 R5 2.53533 -0.00069 -0.00152 0.00264 0.00115 2.53648 R6 2.03693 0.00010 0.00014 0.00022 0.00036 2.03729 R7 2.92738 -0.00182 -0.00434 0.00217 -0.00219 2.92518 R8 2.08866 -0.00038 -0.00022 -0.00003 -0.00025 2.08842 R9 2.08354 -0.00008 -0.00083 0.00127 0.00044 2.08398 R10 2.08630 -0.00053 -0.00038 -0.00029 -0.00066 2.08563 R11 2.08628 -0.00011 -0.00049 0.00078 0.00029 2.08657 R12 2.93790 -0.00083 -0.00294 0.00415 0.00122 2.93912 R13 2.03793 -0.00011 0.00021 -0.00060 -0.00039 2.03754 R14 2.86201 -0.00045 -0.00034 0.00019 -0.00015 2.86186 R15 2.94543 -0.00295 -0.00208 -0.01138 -0.01348 2.93195 R16 2.09432 -0.00084 -0.00184 0.00040 -0.00144 2.09288 R17 2.94488 0.00011 -0.00120 0.00285 0.00169 2.94657 R18 2.72356 0.00120 0.00118 0.00530 0.00651 2.73007 R19 2.08791 0.00067 -0.00037 0.00169 0.00132 2.08923 R20 2.73643 -0.00208 -0.00506 0.00228 -0.00278 2.73364 R21 2.09076 -0.00055 0.00062 -0.00153 -0.00091 2.08986 R22 2.72022 0.00040 -0.00119 0.00285 0.00164 2.72186 R23 2.72148 0.00031 0.00073 -0.00286 -0.00218 2.71930 R24 2.07518 -0.00007 0.00056 -0.00086 -0.00030 2.07487 R25 2.07825 -0.00036 0.00057 -0.00171 -0.00114 2.07711 A1 1.86906 0.00024 0.00095 0.00012 0.00109 1.87015 A2 1.90117 0.00006 -0.00045 -0.00008 -0.00052 1.90064 A3 1.95987 -0.00016 -0.00023 0.00083 0.00057 1.96044 A4 1.85442 -0.00035 0.00087 -0.00523 -0.00435 1.85007 A5 1.94721 0.00023 -0.00094 0.00669 0.00573 1.95294 A6 1.92797 -0.00003 -0.00011 -0.00266 -0.00277 1.92519 A7 2.00132 -0.00019 -0.00128 0.00159 0.00027 2.00159 A8 2.07649 0.00011 0.00057 -0.00014 0.00010 2.07660 A9 2.20534 0.00008 0.00071 -0.00118 -0.00079 2.20455 A10 1.91858 -0.00002 -0.00033 -0.00025 -0.00053 1.91805 A11 1.90448 0.00004 -0.00111 0.00349 0.00237 1.90685 A12 1.92590 0.00025 0.00101 0.00087 0.00186 1.92776 A13 1.92455 -0.00006 0.00034 -0.00131 -0.00097 1.92358 A14 1.93691 -0.00027 0.00048 -0.00375 -0.00330 1.93361 A15 1.85227 0.00007 -0.00041 0.00110 0.00069 1.85296 A16 1.93208 0.00001 -0.00064 0.00144 0.00078 1.93286 A17 1.92813 -0.00023 0.00061 -0.00371 -0.00311 1.92502 A18 1.91766 0.00013 0.00034 0.00080 0.00122 1.91888 A19 1.85005 0.00016 0.00051 0.00125 0.00177 1.85182 A20 1.92436 -0.00005 -0.00134 0.00243 0.00107 1.92543 A21 1.91056 -0.00002 0.00051 -0.00226 -0.00177 1.90878 A22 2.20485 -0.00007 0.00079 -0.00082 -0.00025 2.20460 A23 2.00202 0.00003 0.00007 -0.00015 -0.00004 2.00198 A24 2.07606 0.00005 -0.00082 0.00151 0.00047 2.07653 A25 1.87467 0.00011 0.00412 -0.00556 -0.00142 1.87325 A26 1.84625 -0.00004 -0.00032 0.00233 0.00201 1.84826 A27 1.95405 -0.00014 -0.00281 0.00084 -0.00200 1.95205 A28 1.90149 -0.00001 -0.00302 0.00248 -0.00053 1.90097 A29 1.95481 0.00012 -0.00122 0.00529 0.00403 1.95885 A30 1.92829 -0.00004 0.00329 -0.00548 -0.00218 1.92611 A31 1.91491 -0.00019 -0.00162 0.00214 0.00055 1.91545 A32 1.95452 0.00004 -0.00822 0.00621 -0.00203 1.95249 A33 1.95261 -0.00005 0.00463 -0.00611 -0.00152 1.95110 A34 1.83216 -0.00009 0.00174 -0.00130 0.00055 1.83271 A35 1.99152 0.00020 -0.00183 0.00578 0.00396 1.99548 A36 1.81304 0.00011 0.00494 -0.00650 -0.00162 1.81142 A37 1.91329 0.00022 0.00055 0.00141 0.00197 1.91527 A38 1.95217 -0.00033 -0.00101 -0.00037 -0.00141 1.95076 A39 1.95592 -0.00009 -0.00085 -0.00192 -0.00277 1.95315 A40 1.82892 0.00023 0.00072 0.00171 0.00246 1.83138 A41 1.99457 -0.00002 0.00126 -0.00146 -0.00021 1.99435 A42 1.81341 -0.00002 -0.00071 0.00081 0.00011 1.81352 A43 1.89707 -0.00051 0.00134 0.00361 0.00498 1.90205 A44 1.89519 0.00070 0.00167 0.00506 0.00665 1.90184 A45 1.85086 -0.00020 0.00311 0.00366 0.00669 1.85756 A46 1.87385 -0.00012 0.00360 -0.00620 -0.00260 1.87125 A47 1.91817 -0.00004 -0.00394 0.00189 -0.00201 1.91616 A48 1.87094 0.00042 -0.00115 0.00146 0.00036 1.87130 A49 1.91474 0.00007 0.00153 -0.00175 -0.00022 1.91452 A50 2.02670 -0.00014 -0.00256 0.00117 -0.00141 2.02530 D1 1.00964 -0.00023 -0.00089 -0.00371 -0.00458 1.00507 D2 -2.12417 -0.00027 -0.00474 -0.03792 -0.04265 -2.16682 D3 -0.98901 0.00002 -0.00217 0.00238 0.00020 -0.98882 D4 2.16036 -0.00001 -0.00602 -0.03184 -0.03788 2.12248 D5 -3.13032 0.00012 -0.00156 0.00526 0.00371 -3.12661 D6 0.01904 0.00009 -0.00540 -0.02895 -0.03436 -0.01532 D7 -0.96262 -0.00002 -0.00702 0.00877 0.00173 -0.96089 D8 1.14995 -0.00008 -0.00750 0.00921 0.00170 1.15165 D9 -3.10450 0.00016 -0.00808 0.01308 0.00499 -3.09951 D10 1.06724 -0.00001 -0.00666 0.00618 -0.00047 1.06677 D11 -3.10337 -0.00007 -0.00714 0.00663 -0.00050 -3.10387 D12 -1.07464 0.00017 -0.00772 0.01049 0.00279 -1.07185 D13 -3.11368 -0.00013 -0.00679 0.00347 -0.00333 -3.11702 D14 -1.00111 -0.00019 -0.00727 0.00391 -0.00337 -1.00447 D15 1.02762 0.00005 -0.00784 0.00778 -0.00007 1.02755 D16 0.94117 0.00016 -0.00221 -0.00486 -0.00703 0.93414 D17 -1.07963 -0.00006 -0.00283 -0.00762 -0.01044 -1.09006 D18 -3.10809 0.00023 -0.00076 -0.00715 -0.00788 -3.11596 D19 -1.06698 0.00003 -0.00353 -0.00227 -0.00581 -1.07279 D20 -3.08778 -0.00019 -0.00416 -0.00503 -0.00922 -3.09700 D21 1.16695 0.00011 -0.00209 -0.00456 -0.00666 1.16029 D22 3.10154 -0.00002 -0.00287 -0.00564 -0.00850 3.09304 D23 1.08075 -0.00024 -0.00350 -0.00840 -0.01191 1.06884 D24 -0.94771 0.00006 -0.00142 -0.00793 -0.00935 -0.95706 D25 3.11460 0.00042 0.01320 0.03022 0.04338 -3.12521 D26 -0.00239 0.00004 0.00166 0.00381 0.00547 0.00308 D27 -0.03545 0.00046 0.01737 0.06739 0.08472 0.04928 D28 3.13075 0.00007 0.00584 0.04098 0.04681 -3.10562 D29 -2.11974 -0.00011 0.01210 -0.01575 -0.00365 -2.12339 D30 2.11959 -0.00017 0.01149 -0.01588 -0.00438 2.11521 D31 0.00986 -0.00009 0.01023 -0.01120 -0.00096 0.00890 D32 2.06297 -0.00011 0.01347 -0.01909 -0.00563 2.05734 D33 0.01911 -0.00017 0.01286 -0.01923 -0.00637 0.01275 D34 -2.09062 -0.00008 0.01160 -0.01454 -0.00295 -2.09356 D35 0.01564 0.00001 0.01348 -0.01734 -0.00386 0.01177 D36 -2.02822 -0.00005 0.01286 -0.01748 -0.00460 -2.03282 D37 2.14524 0.00004 0.01160 -0.01279 -0.00118 2.14405 D38 0.94758 -0.00012 -0.00912 0.01033 0.00123 0.94882 D39 -1.08132 -0.00014 -0.00742 0.00895 0.00153 -1.07979 D40 3.10048 0.00001 -0.00964 0.01367 0.00404 3.10452 D41 3.08177 -0.00006 -0.01057 0.01428 0.00373 3.08550 D42 1.05286 -0.00008 -0.00887 0.01290 0.00403 1.05689 D43 -1.04852 0.00008 -0.01109 0.01762 0.00653 -1.04198 D44 -1.17270 0.00009 -0.01043 0.01587 0.00545 -1.16725 D45 3.08158 0.00007 -0.00873 0.01449 0.00574 3.08732 D46 0.98020 0.00023 -0.01095 0.01920 0.00825 0.98845 D47 -1.00287 0.00007 0.00246 -0.00624 -0.00380 -1.00668 D48 0.98931 0.00007 0.00268 -0.00515 -0.00245 0.98685 D49 3.12788 0.00009 0.00394 -0.00685 -0.00290 3.12498 D50 2.16137 -0.00029 -0.00815 -0.03052 -0.03871 2.12266 D51 -2.12963 -0.00029 -0.00793 -0.02943 -0.03736 -2.16700 D52 0.00894 -0.00026 -0.00667 -0.03112 -0.03781 -0.02887 D53 1.07625 0.00010 -0.00362 -0.00302 -0.00661 1.06964 D54 3.10343 -0.00011 -0.00726 0.00044 -0.00680 3.09662 D55 -1.15239 0.00002 -0.00346 -0.00767 -0.01111 -1.16350 D56 -0.93437 0.00000 -0.00679 0.00105 -0.00574 -0.94012 D57 1.09280 -0.00021 -0.01042 0.00451 -0.00594 1.08687 D58 3.12017 -0.00008 -0.00663 -0.00360 -0.01024 3.10993 D59 -3.08883 -0.00012 -0.00537 -0.00364 -0.00901 -3.09784 D60 -1.06165 -0.00033 -0.00900 -0.00019 -0.00920 -1.07086 D61 0.96572 -0.00020 -0.00521 -0.00830 -0.01351 0.95221 D62 -0.00481 0.00007 0.00685 0.00198 0.00884 0.00403 D63 2.09285 -0.00007 0.00635 0.00324 0.00959 2.10243 D64 -2.21708 0.00003 0.00655 0.00454 0.01110 -2.20598 D65 -2.10792 0.00018 0.01639 -0.00575 0.01064 -2.09728 D66 -0.01026 0.00004 0.01589 -0.00449 0.01138 0.00112 D67 1.96300 0.00014 0.01609 -0.00319 0.01290 1.97590 D68 2.20198 0.00001 0.01032 0.00002 0.01033 2.21231 D69 -1.98355 -0.00014 0.00982 0.00128 0.01108 -1.97247 D70 -0.01029 -0.00004 0.01002 0.00258 0.01259 0.00230 D71 -1.79156 0.00005 -0.01871 -0.01600 -0.03471 -1.82627 D72 0.28514 -0.00021 -0.02387 -0.01093 -0.03479 0.25035 D73 2.38136 0.00003 -0.02287 -0.00793 -0.03083 2.35054 D74 1.80377 0.00025 -0.00173 0.02018 0.01847 1.82224 D75 -0.26780 0.00003 -0.00230 0.01766 0.01536 -0.25244 D76 -2.36620 -0.00004 -0.00371 0.01818 0.01446 -2.35173 D77 -0.45794 0.00047 0.02336 0.02195 0.04532 -0.41262 D78 -2.45367 0.00013 0.02148 0.02139 0.04293 -2.41075 D79 1.61044 0.00042 0.02485 0.02295 0.04781 1.65825 D80 0.45005 -0.00008 -0.01191 -0.02489 -0.03676 0.41329 D81 2.44778 -0.00012 -0.00684 -0.02958 -0.03641 2.41138 D82 -1.62060 0.00004 -0.00982 -0.02828 -0.03806 -1.65866 Item Value Threshold Converged? Maximum Force 0.002950 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.085001 0.001800 NO RMS Displacement 0.016453 0.001200 NO Predicted change in Energy=-1.394253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.435617 1.250488 0.563953 2 6 0 -2.424352 0.402082 1.308276 3 6 0 -4.573700 0.299894 0.092443 4 6 0 -3.978441 -0.863686 -0.736935 5 6 0 -1.909964 -0.611856 0.594857 6 1 0 -5.108036 -0.094967 0.975568 7 1 0 -5.322125 0.856852 -0.495618 8 1 0 -4.417908 -0.887131 -1.749065 9 1 0 -4.229225 -1.833123 -0.271665 10 1 0 -2.163237 0.667866 2.319933 11 1 0 -1.190743 -1.336373 0.941778 12 6 0 -2.432398 -0.717393 -0.822687 13 6 0 -2.172559 0.625090 -1.555790 14 6 0 -2.775075 1.801955 -0.729205 15 8 0 -0.761788 0.920509 -1.653690 16 8 0 -1.651022 2.662769 -0.432387 17 6 0 -0.431086 1.948066 -0.700086 18 1 0 -1.969332 -1.555884 -1.378628 19 1 0 -3.823061 2.083490 1.183061 20 1 0 -3.464311 2.451987 -1.299675 21 1 0 -2.507941 0.589341 -2.608660 22 1 0 0.252283 2.647295 -1.199721 23 1 0 -0.059322 1.489542 0.227115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515410 0.000000 3 C 1.556015 2.471515 0.000000 4 C 2.541003 2.863608 1.547940 0.000000 5 C 2.407674 1.342249 2.859929 2.472991 0.000000 6 H 2.185557 2.749529 1.105142 2.190794 3.261867 7 H 2.199217 3.443536 1.102796 2.196354 3.871574 8 H 3.299145 3.870874 2.196463 1.103670 3.443766 9 H 3.291918 3.278707 2.191118 1.104164 2.760674 10 H 2.245409 1.078087 3.302642 3.871054 2.162805 11 H 3.445876 2.162947 3.852679 3.288278 1.078220 12 C 2.608021 2.407134 2.541163 1.555314 1.514433 13 C 2.545535 2.883749 2.930512 2.479553 2.494850 14 C 1.553283 2.496794 2.483212 2.924686 2.885834 15 O 3.489439 3.436005 4.238492 3.790863 2.953373 16 O 2.484353 2.956122 3.794822 4.236214 3.441722 17 C 3.333408 3.224391 4.528335 4.526702 3.227562 18 H 3.714745 3.355611 3.520041 2.219780 2.188460 19 H 1.107836 2.190707 2.221289 3.520849 3.357203 20 H 2.217551 3.476354 2.792891 3.402160 3.923313 21 H 3.370930 3.922301 3.412784 2.788729 3.473179 22 H 4.319979 4.300629 5.519972 5.517262 4.303241 23 H 3.401466 2.818660 4.670440 4.671891 2.824179 6 7 8 9 10 6 H 0.000000 7 H 1.765271 0.000000 8 H 2.920175 2.330282 0.000000 9 H 2.312809 2.912139 1.764430 0.000000 10 H 3.325819 4.235755 4.904926 4.152063 0.000000 11 H 4.109429 4.893329 4.225760 3.309316 2.619548 12 C 3.283317 3.306924 2.197552 2.185650 3.444917 13 C 3.942496 3.331283 2.713993 3.452776 3.875971 14 C 3.456482 2.726765 3.312129 3.941787 3.310248 15 O 5.180160 4.705514 4.079690 4.638491 4.221086 16 O 4.640947 4.091740 4.689466 5.185172 3.437625 17 C 5.371746 5.015458 5.003344 5.376504 3.709417 18 H 4.186642 4.224006 2.565146 2.531668 4.319956 19 H 2.537693 2.563162 4.216135 4.197744 2.459976 20 H 3.790189 2.577293 3.501572 4.472591 4.239982 21 H 4.480564 3.529326 2.562586 3.780569 4.941256 22 H 6.401945 5.897074 5.882570 6.404635 4.705405 23 H 5.344189 5.349742 5.343326 5.355089 3.079204 11 12 13 14 15 11 H 0.000000 12 C 2.244589 0.000000 13 C 3.324026 1.551521 0.000000 14 C 3.892479 2.544264 1.559256 0.000000 15 O 3.466118 2.482786 1.444691 2.384312 0.000000 16 O 4.253625 3.491186 2.384569 1.446581 2.306032 17 C 3.749712 3.335409 2.348452 2.348718 1.440347 18 H 2.457370 1.107505 2.197575 3.513695 2.768816 19 H 4.322358 3.715093 3.514597 2.198704 4.332560 20 H 4.954281 3.367096 2.252059 1.105905 3.126400 21 H 4.248411 2.214263 1.105574 2.252586 2.017595 22 H 4.747416 4.320972 3.177414 3.178188 2.053343 23 H 3.126764 3.406485 2.896861 2.896112 2.086789 16 17 18 19 20 16 O 0.000000 17 C 1.438994 0.000000 18 H 4.335173 3.886423 0.000000 19 H 2.768211 3.882019 4.821162 0.000000 20 H 2.021048 3.132713 4.278344 2.535444 0.000000 21 H 3.125632 3.130833 2.530824 4.282426 2.469318 22 H 2.052220 1.097975 4.757552 4.754361 3.723064 23 H 2.084445 1.099161 3.937153 3.928401 3.853743 21 22 23 21 H 0.000000 22 H 3.720097 0.000000 23 H 3.853274 1.863692 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 0.724202 1.304826 -0.099832 2 6 0 0.604562 0.671223 -1.471218 3 6 0 2.042023 0.776092 0.536541 4 6 0 2.039731 -0.771832 0.543262 5 6 0 0.608231 -0.671021 -1.470772 6 1 0 2.903814 1.154140 -0.042884 7 1 0 2.162073 1.171746 1.558893 8 1 0 2.146676 -1.158451 1.571452 9 1 0 2.906454 -1.158563 -0.021015 10 1 0 0.497824 1.309061 -2.333797 11 1 0 0.547585 -1.310012 -2.337126 12 6 0 0.727016 -1.303193 -0.099730 13 6 0 -0.426833 -0.781163 0.796558 14 6 0 -0.427182 0.778090 0.799919 15 8 0 -1.722412 -1.154401 0.277616 16 8 0 -1.725663 1.151623 0.283183 17 6 0 -2.334737 0.000063 -0.328081 18 1 0 0.709013 -2.409608 -0.145437 19 1 0 0.701872 2.411549 -0.144193 20 1 0 -0.402406 1.230454 1.808769 21 1 0 -0.404189 -1.238856 1.802688 22 1 0 -3.392869 -0.001981 -0.034989 23 1 0 -2.133330 0.004231 -1.408624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0258304 1.1663463 1.0585929 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 387.8221462747 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003237 -0.000506 -0.001438 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113977337759 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202981 -0.000949716 -0.000144573 2 6 0.001662534 0.001004369 -0.001683067 3 6 0.000705022 -0.000058682 0.000069225 4 6 -0.000103217 0.000490855 -0.000081754 5 6 -0.001403032 0.000122432 0.000884112 6 1 0.000289616 0.000221123 -0.000256285 7 1 0.000226599 0.000039256 0.000099439 8 1 0.000203242 0.000012727 0.000378439 9 1 0.000174070 0.000056553 0.000137656 10 1 -0.000941802 -0.000769903 0.000431260 11 1 0.000466156 0.000454128 -0.000176967 12 6 -0.000511189 -0.000472381 0.000949406 13 6 0.000333312 0.001245652 -0.000164382 14 6 0.001157299 0.000208693 -0.000099285 15 8 -0.000380202 0.000015683 0.000474063 16 8 -0.001767902 -0.000808981 -0.000184959 17 6 -0.000164278 -0.000516335 -0.000005799 18 1 -0.000276266 -0.000034897 0.000208262 19 1 -0.000021412 -0.000645292 -0.000108038 20 1 0.000168165 0.000106273 -0.000128078 21 1 -0.000215180 0.000365757 -0.000427437 22 1 0.000302473 0.000082944 -0.000014017 23 1 -0.000106989 -0.000170257 -0.000157223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767902 RMS 0.000587241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001785715 RMS 0.000318681 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 15 14 16 17 18 DE= -3.42D-05 DEPred=-1.39D-04 R= 2.46D-01 Trust test= 2.46D-01 RLast= 1.95D-01 DXMaxT set to 1.10D+00 ITU= 0 1 0 -1 1 1 1 0 0 0 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00252 0.00385 0.00517 0.00625 0.00706 Eigenvalues --- 0.01483 0.01980 0.02592 0.02768 0.03518 Eigenvalues --- 0.03834 0.04414 0.04470 0.04643 0.04698 Eigenvalues --- 0.04908 0.04949 0.05340 0.06516 0.06709 Eigenvalues --- 0.07023 0.07370 0.07790 0.07929 0.08051 Eigenvalues --- 0.08306 0.08376 0.09072 0.09381 0.09996 Eigenvalues --- 0.10294 0.11551 0.12317 0.15796 0.15948 Eigenvalues --- 0.16036 0.16625 0.17878 0.19125 0.19355 Eigenvalues --- 0.21502 0.23502 0.23970 0.25231 0.26617 Eigenvalues --- 0.27400 0.28885 0.30487 0.33226 0.33909 Eigenvalues --- 0.34010 0.34138 0.34343 0.35167 0.36038 Eigenvalues --- 0.37052 0.37204 0.37247 0.37500 0.38370 Eigenvalues --- 0.39601 0.50207 0.62317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-3.83265948D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50859 0.39277 0.09864 Iteration 1 RMS(Cart)= 0.00881206 RMS(Int)= 0.00021992 Iteration 2 RMS(Cart)= 0.00017455 RMS(Int)= 0.00008937 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86371 -0.00074 -0.00054 -0.00147 -0.00190 2.86181 R2 2.94044 -0.00115 -0.00283 0.00204 -0.00078 2.93966 R3 2.93528 -0.00026 0.00287 -0.00692 -0.00404 2.93124 R4 2.09351 -0.00054 0.00003 -0.00207 -0.00204 2.09147 R5 2.53648 -0.00130 -0.00108 -0.00074 -0.00174 2.53474 R6 2.03729 -0.00001 -0.00013 0.00047 0.00034 2.03763 R7 2.92518 -0.00092 -0.00039 -0.00269 -0.00313 2.92206 R8 2.08842 -0.00042 0.00005 -0.00088 -0.00084 2.08758 R9 2.08398 -0.00019 -0.00050 0.00069 0.00019 2.08417 R10 2.08563 -0.00043 0.00020 -0.00117 -0.00097 2.08467 R11 2.08657 -0.00003 -0.00031 0.00047 0.00016 2.08673 R12 2.93912 -0.00077 -0.00159 0.00010 -0.00153 2.93759 R13 2.03754 -0.00005 0.00026 -0.00024 0.00003 2.03757 R14 2.86186 -0.00023 -0.00005 -0.00038 -0.00048 2.86138 R15 2.93195 0.00072 0.00592 -0.00822 -0.00234 2.92961 R16 2.09288 -0.00019 0.00008 -0.00129 -0.00121 2.09167 R17 2.94657 -0.00098 -0.00124 0.00112 -0.00015 2.94642 R18 2.73007 -0.00071 -0.00280 0.00480 0.00202 2.73209 R19 2.08923 0.00046 -0.00077 0.00253 0.00175 2.09098 R20 2.73364 -0.00179 -0.00035 -0.00892 -0.00927 2.72437 R21 2.08986 0.00002 0.00066 -0.00120 -0.00054 2.08932 R22 2.72186 -0.00048 -0.00121 0.00224 0.00103 2.72289 R23 2.71930 0.00033 0.00132 0.00026 0.00156 2.72086 R24 2.07487 0.00025 0.00034 -0.00005 0.00029 2.07516 R25 2.07711 -0.00010 0.00075 -0.00117 -0.00042 2.07670 A1 1.87015 0.00005 -0.00021 0.00255 0.00238 1.87253 A2 1.90064 0.00006 0.00010 -0.00050 -0.00034 1.90030 A3 1.96044 -0.00009 -0.00035 -0.00055 -0.00095 1.95949 A4 1.85007 0.00019 0.00243 -0.00423 -0.00181 1.84826 A5 1.95294 -0.00021 -0.00313 0.00341 0.00027 1.95320 A6 1.92519 0.00003 0.00132 -0.00087 0.00043 1.92562 A7 2.00159 0.00009 -0.00056 0.00064 -0.00016 2.00142 A8 2.07660 -0.00004 0.00014 0.00065 0.00009 2.07668 A9 2.20455 -0.00003 0.00063 0.00008 0.00000 2.20455 A10 1.91805 0.00018 0.00015 0.00091 0.00108 1.91914 A11 1.90685 -0.00014 -0.00154 0.00258 0.00101 1.90786 A12 1.92776 -0.00014 -0.00057 -0.00034 -0.00090 1.92686 A13 1.92358 -0.00008 0.00059 -0.00077 -0.00017 1.92341 A14 1.93361 0.00009 0.00178 -0.00363 -0.00187 1.93174 A15 1.85296 0.00008 -0.00048 0.00132 0.00085 1.85381 A16 1.93286 0.00011 -0.00060 0.00222 0.00164 1.93449 A17 1.92502 0.00004 0.00174 -0.00354 -0.00181 1.92321 A18 1.91888 -0.00020 -0.00048 -0.00050 -0.00100 1.91788 A19 1.85182 0.00003 -0.00070 0.00196 0.00127 1.85308 A20 1.92543 0.00006 -0.00098 0.00285 0.00186 1.92730 A21 1.90878 -0.00003 0.00104 -0.00300 -0.00194 1.90684 A22 2.20460 -0.00002 0.00039 -0.00059 -0.00028 2.20432 A23 2.00198 -0.00006 0.00005 -0.00045 -0.00025 2.00173 A24 2.07653 0.00008 -0.00051 0.00114 0.00055 2.07709 A25 1.87325 0.00002 0.00209 -0.00599 -0.00391 1.86934 A26 1.84826 0.00012 -0.00110 0.00255 0.00150 1.84975 A27 1.95205 -0.00012 0.00003 -0.00048 -0.00047 1.95158 A28 1.90097 -0.00013 -0.00077 0.00379 0.00301 1.90398 A29 1.95885 0.00003 -0.00240 0.00398 0.00160 1.96044 A30 1.92611 0.00009 0.00219 -0.00385 -0.00168 1.92443 A31 1.91545 -0.00026 -0.00082 0.00072 -0.00011 1.91534 A32 1.95249 -0.00036 -0.00179 0.00372 0.00191 1.95441 A33 1.95110 0.00046 0.00232 -0.00251 -0.00019 1.95090 A34 1.83271 0.00024 0.00032 -0.00175 -0.00135 1.83135 A35 1.99548 -0.00019 -0.00256 0.00390 0.00134 1.99681 A36 1.81142 0.00009 0.00247 -0.00405 -0.00162 1.80980 A37 1.91527 -0.00003 -0.00078 0.00037 -0.00040 1.91487 A38 1.95076 -0.00049 0.00035 -0.00168 -0.00138 1.94938 A39 1.95315 0.00031 0.00107 0.00034 0.00143 1.95457 A40 1.83138 0.00033 -0.00096 0.00247 0.00157 1.83295 A41 1.99435 -0.00017 0.00053 -0.00113 -0.00063 1.99372 A42 1.81352 0.00002 -0.00029 -0.00037 -0.00066 1.81286 A43 1.90205 -0.00040 -0.00199 -0.00038 -0.00218 1.89987 A44 1.90184 -0.00020 -0.00270 0.00400 0.00141 1.90325 A45 1.85756 0.00000 -0.00223 -0.00003 -0.00216 1.85540 A46 1.87125 0.00001 0.00250 -0.00402 -0.00156 1.86969 A47 1.91616 -0.00020 -0.00035 0.00180 0.00145 1.91761 A48 1.87130 0.00016 -0.00057 0.00278 0.00219 1.87350 A49 1.91452 0.00005 0.00063 -0.00068 -0.00008 1.91444 A50 2.02530 -0.00001 -0.00018 0.00009 -0.00008 2.02521 D1 1.00507 -0.00008 0.00195 -0.00892 -0.00696 0.99811 D2 -2.16682 0.00050 0.01935 0.03678 0.05615 -2.11067 D3 -0.98882 -0.00035 -0.00083 -0.00506 -0.00591 -0.99473 D4 2.12248 0.00023 0.01657 0.04064 0.05720 2.17968 D5 -3.12661 -0.00036 -0.00235 -0.00322 -0.00558 -3.13219 D6 -0.01532 0.00021 0.01505 0.04247 0.05753 0.04221 D7 -0.96089 0.00001 -0.00323 0.00992 0.00663 -0.95426 D8 1.15165 -0.00007 -0.00338 0.01117 0.00775 1.15940 D9 -3.09951 -0.00014 -0.00519 0.01410 0.00886 -3.09066 D10 1.06677 0.00019 -0.00203 0.00850 0.00648 1.07326 D11 -3.10387 0.00012 -0.00218 0.00975 0.00760 -3.09627 D12 -1.07185 0.00004 -0.00399 0.01268 0.00871 -1.06314 D13 -3.11702 0.00022 -0.00066 0.00669 0.00601 -3.11100 D14 -1.00447 0.00015 -0.00081 0.00794 0.00713 -0.99734 D15 1.02755 0.00008 -0.00262 0.01087 0.00824 1.03579 D16 0.93414 0.00018 0.00271 -0.00009 0.00268 0.93683 D17 -1.09006 0.00008 0.00417 -0.00236 0.00182 -1.08824 D18 -3.11596 0.00017 0.00361 -0.00103 0.00263 -3.11333 D19 -1.07279 0.00000 0.00166 -0.00064 0.00101 -1.07178 D20 -3.09700 -0.00010 0.00312 -0.00292 0.00015 -3.09685 D21 1.16029 -0.00001 0.00256 -0.00159 0.00096 1.16125 D22 3.09304 0.00012 0.00321 -0.00169 0.00155 3.09459 D23 1.06884 0.00002 0.00467 -0.00396 0.00068 1.06952 D24 -0.95706 0.00011 0.00411 -0.00263 0.00149 -0.95557 D25 -3.12521 -0.00006 -0.01684 0.00081 -0.01603 -3.14124 D26 0.00308 0.00004 -0.00213 0.00982 0.00768 0.01076 D27 0.04928 -0.00068 -0.03574 -0.04881 -0.08454 -0.03526 D28 -3.10562 -0.00058 -0.02103 -0.03981 -0.06083 3.11673 D29 -2.12339 -0.00002 0.00590 -0.01716 -0.01128 -2.13467 D30 2.11521 -0.00015 0.00605 -0.01876 -0.01272 2.10249 D31 0.00890 0.00000 0.00394 -0.01243 -0.00851 0.00039 D32 2.05734 0.00009 0.00733 -0.02046 -0.01313 2.04421 D33 0.01275 -0.00004 0.00749 -0.02205 -0.01457 -0.00182 D34 -2.09356 0.00010 0.00538 -0.01572 -0.01036 -2.10392 D35 0.01177 -0.00001 0.00647 -0.01940 -0.01293 -0.00116 D36 -2.03282 -0.00013 0.00662 -0.02099 -0.01437 -2.04719 D37 2.14405 0.00001 0.00452 -0.01466 -0.01016 2.13389 D38 0.94882 -0.00007 -0.00370 0.01178 0.00807 0.95689 D39 -1.07979 0.00002 -0.00327 0.00900 0.00572 -1.07407 D40 3.10452 -0.00010 -0.00525 0.01234 0.00708 3.11160 D41 3.08550 -0.00002 -0.00542 0.01613 0.01070 3.09620 D42 1.05689 0.00006 -0.00499 0.01335 0.00835 1.06524 D43 -1.04198 -0.00006 -0.00697 0.01669 0.00972 -1.03227 D44 -1.16725 0.00003 -0.00621 0.01838 0.01216 -1.15509 D45 3.08732 0.00011 -0.00578 0.01561 0.00982 3.09714 D46 0.98845 0.00000 -0.00777 0.01895 0.01118 0.99963 D47 -1.00668 -0.00003 0.00270 -0.01095 -0.00826 -1.01494 D48 0.98685 0.00006 0.00211 -0.00918 -0.00705 0.97981 D49 3.12498 0.00010 0.00276 -0.00875 -0.00598 3.11900 D50 2.12266 0.00006 0.01626 -0.00267 0.01358 2.13624 D51 -2.16700 0.00015 0.01567 -0.00090 0.01480 -2.15220 D52 -0.02887 0.00018 0.01632 -0.00046 0.01586 -0.01301 D53 1.06964 -0.00001 0.00202 -0.00062 0.00140 1.07104 D54 3.09662 -0.00009 0.00088 -0.00012 0.00080 3.09742 D55 -1.16350 0.00009 0.00429 -0.00443 -0.00013 -1.16363 D56 -0.94012 -0.00003 0.00052 0.00321 0.00373 -0.93639 D57 1.08687 -0.00010 -0.00062 0.00372 0.00313 1.09000 D58 3.10993 0.00007 0.00278 -0.00059 0.00220 3.11213 D59 -3.09784 -0.00003 0.00261 -0.00180 0.00080 -3.09704 D60 -1.07086 -0.00011 0.00147 -0.00130 0.00020 -1.07066 D61 0.95221 0.00007 0.00487 -0.00561 -0.00073 0.95148 D62 0.00403 0.00002 -0.00202 -0.00044 -0.00244 0.00159 D63 2.10243 -0.00039 -0.00256 -0.00082 -0.00338 2.09905 D64 -2.20598 -0.00025 -0.00323 -0.00032 -0.00353 -2.20951 D65 -2.09728 0.00044 0.00033 -0.00421 -0.00386 -2.10115 D66 0.00112 0.00004 -0.00021 -0.00459 -0.00481 -0.00369 D67 1.97590 0.00018 -0.00088 -0.00409 -0.00496 1.97093 D68 2.21231 0.00028 -0.00158 -0.00017 -0.00174 2.21056 D69 -1.97247 -0.00013 -0.00211 -0.00056 -0.00269 -1.97516 D70 0.00230 0.00001 -0.00279 -0.00005 -0.00284 -0.00054 D71 -1.82627 0.00039 0.01071 -0.00343 0.00729 -1.81898 D72 0.25035 0.00003 0.00900 -0.00167 0.00733 0.25768 D73 2.35054 -0.00003 0.00739 0.00011 0.00751 2.35805 D74 1.82224 -0.00013 -0.00966 0.00977 0.00012 1.82236 D75 -0.25244 -0.00003 -0.00833 0.00872 0.00037 -0.25206 D76 -2.35173 0.00001 -0.00837 0.00907 0.00069 -2.35104 D77 -0.41262 0.00003 -0.01435 0.00784 -0.00651 -0.41913 D78 -2.41075 -0.00016 -0.01381 0.00654 -0.00728 -2.41803 D79 1.65825 -0.00002 -0.01507 0.00798 -0.00707 1.65118 D80 0.41329 0.00007 0.01403 -0.00999 0.00408 0.41737 D81 2.41138 0.00016 0.01557 -0.01331 0.00229 2.41367 D82 -1.65866 0.00028 0.01537 -0.01175 0.00363 -1.65503 Item Value Threshold Converged? Maximum Force 0.001786 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.062561 0.001800 NO RMS Displacement 0.008816 0.001200 NO Predicted change in Energy=-9.570107D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.431661 1.252239 0.563097 2 6 0 -2.418955 0.405836 1.305695 3 6 0 -4.569837 0.302954 0.090537 4 6 0 -3.976332 -0.863942 -0.732325 5 6 0 -1.909994 -0.611102 0.594387 6 1 0 -5.109481 -0.087451 0.971860 7 1 0 -5.313214 0.860142 -0.503864 8 1 0 -4.419971 -0.897764 -1.741779 9 1 0 -4.221525 -1.829563 -0.256069 10 1 0 -2.196343 0.639879 2.334446 11 1 0 -1.180000 -1.327044 0.936619 12 6 0 -2.431671 -0.714844 -0.823298 13 6 0 -2.174758 0.626170 -1.557504 14 6 0 -2.774054 1.803331 -0.729149 15 8 0 -0.763933 0.924402 -1.661664 16 8 0 -1.653260 2.660349 -0.432904 17 6 0 -0.432029 1.946752 -0.702075 18 1 0 -1.969742 -1.551878 -1.381101 19 1 0 -3.818107 2.083921 1.182676 20 1 0 -3.462454 2.454636 -1.298621 21 1 0 -2.513099 0.589152 -2.610357 22 1 0 0.253213 2.646377 -1.198921 23 1 0 -0.061747 1.484258 0.223485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514405 0.000000 3 C 1.555603 2.472547 0.000000 4 C 2.540278 2.862042 1.546285 0.000000 5 C 2.405928 1.341329 2.857294 2.468572 0.000000 6 H 2.185620 2.755669 1.104700 2.188883 3.263957 7 H 2.198269 3.443492 1.102896 2.193607 3.866862 8 H 3.303290 3.871761 2.195806 1.103157 3.440906 9 H 3.285182 3.268849 2.188398 1.104247 2.747927 10 H 2.244699 1.078267 3.283614 3.851613 2.162117 11 H 3.444155 2.161967 3.855353 3.289273 1.078233 12 C 2.606048 2.405971 2.538260 1.554505 1.514180 13 C 2.543368 2.882028 2.925220 2.479319 2.496313 14 C 1.551144 2.493928 2.479486 2.925719 2.885799 15 O 3.489100 3.437038 4.235719 3.792276 2.959898 16 O 2.477399 2.948194 3.786519 4.231661 3.438551 17 C 3.328784 3.217676 4.522363 4.523606 3.226114 18 H 3.712168 3.354595 3.516620 2.218236 2.188877 19 H 1.106758 2.188317 2.220295 3.518830 3.354121 20 H 2.216462 3.474037 2.790303 3.405543 3.923310 21 H 3.369607 3.921471 3.406891 2.789183 3.474872 22 H 4.315858 4.293438 5.515084 5.516259 4.301929 23 H 3.394921 2.809022 4.662192 4.663861 2.818532 6 7 8 9 10 6 H 0.000000 7 H 1.765560 0.000000 8 H 2.914766 2.328207 0.000000 9 H 2.308945 2.913366 1.764926 0.000000 10 H 3.297275 4.221304 4.891265 4.112210 0.000000 11 H 4.120517 4.893080 4.225578 3.305436 2.618331 12 C 3.284338 3.299380 2.197818 2.183558 3.444125 13 C 3.939484 3.318856 2.719800 3.451610 3.892034 14 C 3.452927 2.718030 3.321201 3.939149 3.327609 15 O 5.181031 4.694740 4.085746 4.638423 4.254603 16 O 4.633490 4.079344 4.693401 5.175574 3.469217 17 C 5.368296 5.004596 5.007588 5.368404 3.747157 18 H 4.187951 4.214996 2.561558 2.532457 4.319772 19 H 2.535143 2.564644 4.219611 4.189044 2.458038 20 H 3.785497 2.568922 3.514514 4.474088 4.253887 21 H 4.475630 3.514454 2.569340 3.783064 4.955198 22 H 6.398796 5.887176 5.890185 6.398929 4.744581 23 H 5.339471 5.338208 5.341386 5.339957 3.118595 11 12 13 14 15 11 H 0.000000 12 C 2.244722 0.000000 13 C 3.320427 1.550284 0.000000 14 C 3.887806 2.543087 1.559178 0.000000 15 O 3.463120 2.484217 1.445759 2.383839 0.000000 16 O 4.242508 3.485722 2.382136 1.441673 2.305270 17 C 3.736645 3.331269 2.347936 2.346569 1.440893 18 H 2.458876 1.106865 2.194775 3.511322 2.768510 19 H 4.319125 3.712037 3.512011 2.196327 4.331598 20 H 4.950454 3.366608 2.251327 1.105618 3.123369 21 H 4.246175 2.213734 1.106501 2.254167 2.017918 22 H 4.733150 4.318275 3.178814 3.177382 2.052782 23 H 3.108451 3.398285 2.893622 2.892391 2.088131 16 17 18 19 20 16 O 0.000000 17 C 1.439820 0.000000 18 H 4.329214 3.881501 0.000000 19 H 2.762052 3.877709 4.817514 0.000000 20 H 2.016176 3.130063 4.276347 2.533921 0.000000 21 H 3.125777 3.132965 2.527908 4.280710 2.470213 22 H 2.054657 1.098129 4.753952 4.750159 3.721947 23 H 2.084934 1.098940 3.928519 3.922994 3.850097 21 22 23 21 H 0.000000 22 H 3.725159 0.000000 23 H 3.852402 1.863588 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 0.722650 1.303707 -0.096644 2 6 0 0.602689 0.673616 -1.468511 3 6 0 2.037551 0.772480 0.542679 4 6 0 2.038500 -0.773803 0.540149 5 6 0 0.611419 -0.667681 -1.471325 6 1 0 2.902169 1.155457 -0.028396 7 1 0 2.150092 1.160363 1.568964 8 1 0 2.152618 -1.167837 1.564194 9 1 0 2.902252 -1.153483 -0.033556 10 1 0 0.551058 1.313631 -2.334753 11 1 0 0.537531 -1.304663 -2.338149 12 6 0 0.724826 -1.302337 -0.101255 13 6 0 -0.427612 -0.781842 0.795602 14 6 0 -0.428558 0.777330 0.799847 15 8 0 -1.725641 -1.153675 0.278806 16 8 0 -1.720912 1.151588 0.281993 17 6 0 -2.331855 0.001723 -0.332531 18 1 0 0.705340 -2.408077 -0.147170 19 1 0 0.701686 2.409430 -0.139648 20 1 0 -0.406683 1.228376 1.809040 21 1 0 -0.404650 -1.241826 1.801700 22 1 0 -3.391631 0.001158 -0.044849 23 1 0 -2.125013 0.005014 -1.411825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271757 1.1679974 1.0603315 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 387.9714775505 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000965 0.000679 0.000401 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113989667135 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078009 -0.000670297 0.000105987 2 6 -0.002137076 -0.001627264 0.001036663 3 6 -0.000125768 0.000285926 0.000338198 4 6 -0.000110280 -0.000210309 -0.000153816 5 6 0.001385681 0.000749958 -0.000289841 6 1 0.000136370 0.000233001 -0.000042956 7 1 0.000049136 0.000178024 0.000231525 8 1 0.000158973 0.000022099 0.000173903 9 1 0.000036005 -0.000196671 -0.000036986 10 1 0.000834094 0.000667853 -0.000368028 11 1 -0.000192983 -0.000170448 0.000064973 12 6 0.000033584 -0.000748049 0.000680004 13 6 0.000852220 0.001483758 -0.001182787 14 6 -0.000111233 -0.000439913 -0.001391445 15 8 -0.000889213 -0.000002774 0.001062984 16 8 0.001198492 0.001092862 0.000240611 17 6 -0.000191119 -0.000659416 -0.000514002 18 1 -0.000022472 -0.000444634 0.000170321 19 1 -0.000323301 -0.000135032 0.000235733 20 1 -0.000296088 0.000170622 -0.000383608 21 1 -0.000133002 0.000451891 0.000014522 22 1 0.000059908 0.000165960 0.000130179 23 1 -0.000133918 -0.000197150 -0.000122135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002137076 RMS 0.000626360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001509059 RMS 0.000287085 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 15 16 17 18 19 DE= -1.23D-05 DEPred=-9.57D-05 R= 1.29D-01 Trust test= 1.29D-01 RLast= 1.59D-01 DXMaxT set to 1.10D+00 ITU= 0 0 1 0 -1 1 1 1 0 0 0 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00249 0.00428 0.00497 0.00672 0.01298 Eigenvalues --- 0.01713 0.01910 0.02564 0.02753 0.03522 Eigenvalues --- 0.03819 0.04415 0.04469 0.04649 0.04685 Eigenvalues --- 0.04930 0.04977 0.05332 0.06612 0.06722 Eigenvalues --- 0.07070 0.07349 0.07790 0.07923 0.08052 Eigenvalues --- 0.08251 0.08394 0.09153 0.09381 0.09983 Eigenvalues --- 0.10288 0.11595 0.12304 0.15790 0.15852 Eigenvalues --- 0.16221 0.17032 0.18378 0.19168 0.19370 Eigenvalues --- 0.21397 0.23870 0.24080 0.25616 0.26618 Eigenvalues --- 0.27904 0.29138 0.30583 0.33183 0.33888 Eigenvalues --- 0.34014 0.34150 0.34908 0.35198 0.35834 Eigenvalues --- 0.37048 0.37183 0.37227 0.37476 0.39146 Eigenvalues --- 0.39475 0.50328 0.61076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-3.38496293D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36648 0.30800 0.22505 0.10048 Iteration 1 RMS(Cart)= 0.00624652 RMS(Int)= 0.00005213 Iteration 2 RMS(Cart)= 0.00004552 RMS(Int)= 0.00002022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86181 0.00017 0.00059 -0.00038 0.00020 2.86201 R2 2.93966 -0.00052 -0.00166 -0.00023 -0.00189 2.93777 R3 2.93124 0.00143 0.00414 -0.00088 0.00327 2.93451 R4 2.09147 0.00014 0.00105 -0.00034 0.00070 2.09217 R5 2.53474 0.00003 0.00020 0.00057 0.00076 2.53550 R6 2.03763 -0.00003 -0.00029 0.00015 -0.00014 2.03749 R7 2.92206 0.00049 0.00120 -0.00057 0.00062 2.92268 R8 2.08758 -0.00018 0.00053 -0.00076 -0.00022 2.08736 R9 2.08417 -0.00007 -0.00055 0.00016 -0.00039 2.08378 R10 2.08467 -0.00022 0.00070 -0.00094 -0.00024 2.08443 R11 2.08673 0.00015 -0.00036 0.00032 -0.00004 2.08668 R12 2.93759 0.00018 -0.00044 0.00066 0.00022 2.93781 R13 2.03757 0.00000 0.00018 -0.00024 -0.00005 2.03751 R14 2.86138 0.00011 0.00023 0.00009 0.00033 2.86171 R15 2.92961 0.00151 0.00515 -0.00041 0.00474 2.93436 R16 2.09167 0.00024 0.00060 -0.00007 0.00053 2.09220 R17 2.94642 -0.00058 -0.00087 0.00050 -0.00034 2.94608 R18 2.73209 -0.00105 -0.00299 -0.00010 -0.00307 2.72902 R19 2.09098 0.00001 -0.00167 0.00112 -0.00054 2.09044 R20 2.72437 0.00127 0.00503 -0.00069 0.00434 2.72871 R21 2.08932 0.00048 0.00085 -0.00029 0.00057 2.08988 R22 2.72289 -0.00061 -0.00160 0.00011 -0.00150 2.72139 R23 2.72086 0.00003 -0.00003 0.00047 0.00042 2.72129 R24 2.07516 0.00008 0.00011 -0.00007 0.00004 2.07520 R25 2.07670 -0.00007 0.00083 -0.00086 -0.00003 2.07666 A1 1.87253 -0.00007 -0.00154 0.00034 -0.00120 1.87133 A2 1.90030 0.00002 0.00023 0.00204 0.00225 1.90255 A3 1.95949 -0.00004 0.00034 -0.00133 -0.00098 1.95851 A4 1.84826 0.00028 0.00286 -0.00072 0.00216 1.85042 A5 1.95320 -0.00019 -0.00236 -0.00011 -0.00248 1.95072 A6 1.92562 0.00001 0.00059 -0.00011 0.00048 1.92611 A7 2.00142 0.00013 -0.00042 -0.00016 -0.00058 2.00084 A8 2.07668 -0.00005 0.00011 0.00030 0.00049 2.07717 A9 2.20455 -0.00006 0.00051 0.00005 0.00063 2.20518 A10 1.91914 -0.00005 -0.00063 -0.00081 -0.00141 1.91773 A11 1.90786 -0.00010 -0.00180 0.00050 -0.00130 1.90656 A12 1.92686 -0.00014 0.00032 -0.00013 0.00017 1.92703 A13 1.92341 0.00010 0.00054 -0.00005 0.00048 1.92389 A14 1.93174 0.00022 0.00242 -0.00016 0.00226 1.93399 A15 1.85381 -0.00003 -0.00091 0.00072 -0.00018 1.85363 A16 1.93449 0.00003 -0.00151 0.00064 -0.00088 1.93362 A17 1.92321 0.00011 0.00237 -0.00093 0.00143 1.92464 A18 1.91788 -0.00004 0.00035 -0.00006 0.00034 1.91823 A19 1.85308 -0.00001 -0.00120 0.00103 -0.00017 1.85292 A20 1.92730 -0.00003 -0.00199 0.00072 -0.00128 1.92602 A21 1.90684 -0.00004 0.00198 -0.00142 0.00055 1.90739 A22 2.20432 0.00009 0.00053 -0.00001 0.00056 2.20488 A23 2.00173 -0.00014 0.00020 -0.00105 -0.00087 2.00086 A24 2.07709 0.00004 -0.00079 0.00110 0.00036 2.07744 A25 1.86934 -0.00001 0.00436 -0.00052 0.00385 1.87319 A26 1.84975 0.00004 -0.00171 0.00256 0.00086 1.85061 A27 1.95158 -0.00003 -0.00002 -0.00159 -0.00163 1.94995 A28 1.90398 -0.00001 -0.00278 -0.00020 -0.00300 1.90098 A29 1.96044 -0.00009 -0.00275 0.00094 -0.00180 1.95864 A30 1.92443 0.00011 0.00291 -0.00107 0.00184 1.92627 A31 1.91534 0.00000 -0.00066 -0.00100 -0.00166 1.91368 A32 1.95441 -0.00048 -0.00339 -0.00106 -0.00448 1.94992 A33 1.95090 0.00039 0.00221 0.00187 0.00409 1.95499 A34 1.83135 0.00018 0.00128 -0.00160 -0.00027 1.83108 A35 1.99681 -0.00029 -0.00277 0.00181 -0.00096 1.99585 A36 1.80980 0.00016 0.00326 -0.00027 0.00297 1.81277 A37 1.91487 -0.00011 -0.00020 -0.00005 -0.00024 1.91463 A38 1.94938 -0.00009 0.00099 -0.00206 -0.00111 1.94827 A39 1.95457 0.00019 -0.00030 0.00068 0.00039 1.95496 A40 1.83295 -0.00003 -0.00155 0.00083 -0.00069 1.83227 A41 1.99372 -0.00009 0.00090 -0.00058 0.00032 1.99404 A42 1.81286 0.00013 0.00014 0.00113 0.00126 1.81412 A43 1.89987 0.00033 0.00022 0.00097 0.00132 1.90119 A44 1.90325 -0.00070 -0.00248 -0.00027 -0.00269 1.90056 A45 1.85540 0.00021 0.00026 -0.00135 -0.00103 1.85437 A46 1.86969 0.00019 0.00308 -0.00068 0.00238 1.87207 A47 1.91761 -0.00030 -0.00162 -0.00046 -0.00208 1.91553 A48 1.87350 -0.00018 -0.00190 0.00162 -0.00030 1.87320 A49 1.91444 0.00006 0.00065 -0.00003 0.00061 1.91505 A50 2.02521 0.00005 -0.00037 0.00073 0.00035 2.02557 D1 0.99811 0.00044 0.00559 0.00625 0.01185 1.00996 D2 -2.11067 -0.00015 -0.02332 0.00025 -0.02307 -2.13374 D3 -0.99473 0.00014 0.00293 0.00590 0.00883 -0.98590 D4 2.17968 -0.00045 -0.02598 -0.00010 -0.02609 2.15359 D5 -3.13219 0.00013 0.00179 0.00549 0.00728 -3.12491 D6 0.04221 -0.00046 -0.02712 -0.00051 -0.02763 0.01457 D7 -0.95426 -0.00007 -0.00719 0.00436 -0.00282 -0.95708 D8 1.15940 -0.00004 -0.00805 0.00410 -0.00394 1.15546 D9 -3.09066 -0.00022 -0.01003 0.00519 -0.00483 -3.09549 D10 1.07326 0.00006 -0.00625 0.00651 0.00025 1.07351 D11 -3.09627 0.00009 -0.00712 0.00625 -0.00087 -3.09714 D12 -1.06314 -0.00009 -0.00909 0.00734 -0.00176 -1.06490 D13 -3.11100 0.00015 -0.00507 0.00586 0.00080 -3.11020 D14 -0.99734 0.00018 -0.00593 0.00561 -0.00032 -0.99766 D15 1.03579 0.00000 -0.00791 0.00670 -0.00121 1.03458 D16 0.93683 0.00005 -0.00017 0.00049 0.00032 0.93714 D17 -1.08824 0.00021 0.00126 0.00073 0.00196 -1.08628 D18 -3.11333 -0.00001 0.00064 0.00021 0.00084 -3.11249 D19 -1.07178 -0.00002 0.00003 -0.00050 -0.00048 -1.07226 D20 -3.09685 0.00014 0.00147 -0.00027 0.00117 -3.09568 D21 1.16125 -0.00008 0.00084 -0.00079 0.00005 1.16129 D22 3.09459 0.00003 0.00080 0.00013 0.00093 3.09551 D23 1.06952 0.00019 0.00224 0.00036 0.00257 1.07209 D24 -0.95557 -0.00002 0.00161 -0.00016 0.00145 -0.95412 D25 -3.14124 -0.00006 0.00059 -0.00477 -0.00418 3.13776 D26 0.01076 -0.00035 -0.00608 -0.00880 -0.01487 -0.00411 D27 -0.03526 0.00058 0.03198 0.00175 0.03372 -0.00154 D28 3.11673 0.00029 0.02531 -0.00228 0.02304 3.13977 D29 -2.13467 0.00004 0.01251 -0.01015 0.00236 -2.13230 D30 2.10249 -0.00003 0.01345 -0.01124 0.00222 2.10470 D31 0.00039 -0.00001 0.00924 -0.00884 0.00040 0.00078 D32 2.04421 0.00013 0.01480 -0.01022 0.00458 2.04879 D33 -0.00182 0.00006 0.01574 -0.01131 0.00444 0.00261 D34 -2.10392 0.00008 0.01153 -0.00891 0.00261 -2.10131 D35 -0.00116 -0.00003 0.01411 -0.01097 0.00313 0.00197 D36 -2.04719 -0.00009 0.01505 -0.01206 0.00299 -2.04421 D37 2.13389 -0.00008 0.01083 -0.00967 0.00117 2.13506 D38 0.95689 0.00007 -0.00866 0.00662 -0.00205 0.95484 D39 -1.07407 0.00007 -0.00669 0.00585 -0.00084 -1.07491 D40 3.11160 -0.00007 -0.00913 0.00643 -0.00270 3.10890 D41 3.09620 0.00005 -0.01164 0.00787 -0.00377 3.09243 D42 1.06524 0.00005 -0.00967 0.00710 -0.00257 1.06267 D43 -1.03227 -0.00009 -0.01211 0.00769 -0.00443 -1.03669 D44 -1.15509 -0.00001 -0.01308 0.00870 -0.00438 -1.15947 D45 3.09714 -0.00001 -0.01110 0.00793 -0.00318 3.09396 D46 0.99963 -0.00015 -0.01355 0.00852 -0.00504 0.99459 D47 -1.01494 0.00025 0.00732 0.00416 0.01147 -1.00347 D48 0.97981 0.00029 0.00619 0.00678 0.01298 0.99278 D49 3.11900 0.00035 0.00610 0.00591 0.01200 3.13099 D50 2.13624 -0.00001 0.00118 0.00045 0.00162 2.13786 D51 -2.15220 0.00002 0.00005 0.00307 0.00313 -2.14907 D52 -0.01301 0.00009 -0.00004 0.00220 0.00215 -0.01086 D53 1.07104 -0.00004 0.00002 0.00004 0.00007 1.07110 D54 3.09742 -0.00010 -0.00080 -0.00319 -0.00396 3.09346 D55 -1.16363 0.00005 0.00250 -0.00300 -0.00049 -1.16413 D56 -0.93639 -0.00003 -0.00284 -0.00058 -0.00341 -0.93980 D57 1.09000 -0.00010 -0.00365 -0.00382 -0.00744 1.08256 D58 3.11213 0.00005 -0.00035 -0.00362 -0.00397 3.10816 D59 -3.09704 0.00002 0.00057 -0.00092 -0.00035 -3.09739 D60 -1.07066 -0.00005 -0.00024 -0.00415 -0.00437 -1.07503 D61 0.95148 0.00010 0.00306 -0.00396 -0.00091 0.95057 D62 0.00159 -0.00015 0.00103 -0.00177 -0.00074 0.00085 D63 2.09905 -0.00033 0.00122 -0.00376 -0.00257 2.09649 D64 -2.20951 -0.00024 0.00089 -0.00220 -0.00131 -2.21083 D65 -2.10115 0.00031 0.00465 0.00092 0.00557 -2.09558 D66 -0.00369 0.00012 0.00483 -0.00107 0.00375 0.00006 D67 1.97093 0.00022 0.00450 0.00050 0.00500 1.97593 D68 2.21056 0.00015 0.00130 0.00133 0.00264 2.21320 D69 -1.97516 -0.00004 0.00149 -0.00066 0.00082 -1.97435 D70 -0.00054 0.00006 0.00116 0.00091 0.00207 0.00153 D71 -1.81898 0.00012 0.00022 0.00554 0.00576 -1.81322 D72 0.25768 -0.00003 -0.00157 0.00281 0.00125 0.25894 D73 2.35805 -0.00020 -0.00262 0.00402 0.00140 2.35944 D74 1.82236 -0.00022 -0.00668 -0.00152 -0.00821 1.81415 D75 -0.25206 -0.00003 -0.00603 -0.00088 -0.00693 -0.25899 D76 -2.35104 0.00003 -0.00643 -0.00111 -0.00755 -2.35859 D77 -0.41913 -0.00014 -0.00256 -0.00334 -0.00591 -0.42504 D78 -2.41803 -0.00011 -0.00194 -0.00424 -0.00618 -2.42421 D79 1.65118 -0.00011 -0.00250 -0.00439 -0.00688 1.64430 D80 0.41737 -0.00004 0.00527 0.00225 0.00754 0.42490 D81 2.41367 0.00019 0.00804 0.00158 0.00963 2.42330 D82 -1.65503 0.00017 0.00670 0.00357 0.01028 -1.64475 Item Value Threshold Converged? Maximum Force 0.001509 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.027833 0.001800 NO RMS Displacement 0.006252 0.001200 NO Predicted change in Energy=-6.583892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.433316 1.251385 0.560692 2 6 0 -2.421699 0.405125 1.305145 3 6 0 -4.571351 0.301880 0.091539 4 6 0 -3.976952 -0.864880 -0.731489 5 6 0 -1.904000 -0.605667 0.590632 6 1 0 -5.107367 -0.088130 0.975100 7 1 0 -5.317190 0.858451 -0.499968 8 1 0 -4.420580 -0.897824 -1.740837 9 1 0 -4.221166 -1.831427 -0.256663 10 1 0 -2.182323 0.653944 2.326560 11 1 0 -1.170505 -1.318723 0.931310 12 6 0 -2.432444 -0.714166 -0.824373 13 6 0 -2.176117 0.628090 -1.561813 14 6 0 -2.775938 1.804381 -0.732935 15 8 0 -0.765888 0.923450 -1.659477 16 8 0 -1.652872 2.661590 -0.434659 17 6 0 -0.433831 1.940892 -0.695922 18 1 0 -1.971507 -1.553375 -1.380279 19 1 0 -3.821399 2.082259 1.180996 20 1 0 -3.464819 2.456073 -1.301964 21 1 0 -2.513262 0.593601 -2.614833 22 1 0 0.260038 2.638079 -1.184193 23 1 0 -0.074470 1.471804 0.230603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514509 0.000000 3 C 1.554602 2.470730 0.000000 4 C 2.538474 2.860000 1.546614 0.000000 5 C 2.405898 1.341731 2.861381 2.472312 0.000000 6 H 2.183685 2.750463 1.104582 2.189435 3.267602 7 H 2.197357 3.442065 1.102691 2.195384 3.870777 8 H 3.300125 3.869265 2.195364 1.103030 3.443005 9 H 3.285196 3.267950 2.189721 1.104225 2.754934 10 H 2.245041 1.078193 3.290398 3.857354 2.162760 11 H 3.444289 2.162612 3.859705 3.293481 1.078204 12 C 2.604523 2.405780 2.538931 1.554621 1.514353 13 C 2.544419 2.886082 2.928674 2.482218 2.495841 14 C 1.552875 2.497433 2.482091 2.927011 2.884517 15 O 3.485952 3.435019 4.234850 3.790807 2.948981 16 O 2.479795 2.951211 3.789807 4.233845 3.433548 17 C 3.324366 3.211615 4.519460 4.519660 3.209607 18 H 3.710921 3.354087 3.516733 2.217378 2.187967 19 H 1.107130 2.188002 2.217903 3.516735 3.354086 20 H 2.218503 3.477285 2.794067 3.408292 3.923306 21 H 3.370925 3.925575 3.412518 2.795808 3.476270 22 H 4.313746 4.286560 5.516125 5.516135 4.284268 23 H 3.382217 2.793193 4.648656 4.649202 2.791539 6 7 8 9 10 6 H 0.000000 7 H 1.765183 0.000000 8 H 2.916093 2.329842 0.000000 9 H 2.311207 2.914775 1.764697 0.000000 10 H 3.306508 4.225929 4.895048 4.123954 0.000000 11 H 4.124943 4.897309 4.228536 3.313711 2.619526 12 C 3.284089 3.301533 2.196889 2.184055 3.444222 13 C 3.942223 3.323690 2.719941 3.454688 3.888464 14 C 3.454641 2.721584 3.320034 3.941399 3.322107 15 O 5.178101 4.697130 4.084168 4.636398 4.238799 16 O 4.634859 4.084458 4.694224 5.178323 3.454749 17 C 5.362013 5.005723 5.004430 5.363511 3.721406 18 H 4.186690 4.217280 2.560803 2.529979 4.319417 19 H 2.531145 2.561394 4.216281 4.188511 2.457432 20 H 3.788926 2.574271 3.514927 4.477430 4.249548 21 H 4.481268 3.522046 2.574117 3.789283 4.952831 22 H 6.395608 5.894125 5.892423 6.396717 4.714585 23 H 5.321440 5.328794 5.328263 5.323895 3.083015 11 12 13 14 15 11 H 0.000000 12 C 2.245084 0.000000 13 C 3.319186 1.552794 0.000000 14 C 3.885988 2.543507 1.559001 0.000000 15 O 3.450106 2.481248 1.444134 2.382188 0.000000 16 O 4.235734 3.486450 2.383146 1.443971 2.303921 17 C 3.716943 3.325700 2.347078 2.346373 1.440100 18 H 2.457663 1.107144 2.198548 3.512932 2.768778 19 H 4.319290 3.710888 3.513482 2.198485 4.329812 20 H 4.949795 3.368131 2.251621 1.105918 3.124256 21 H 4.246776 2.218678 1.106213 2.253116 2.018618 22 H 4.709362 4.314681 3.180802 3.180540 2.053867 23 H 3.078852 3.384004 2.888171 2.887376 2.085943 16 17 18 19 20 16 O 0.000000 17 C 1.440043 0.000000 18 H 4.331473 3.878491 0.000000 19 H 2.765587 3.875361 4.816645 0.000000 20 H 2.019308 3.133621 4.279228 2.536134 0.000000 21 H 3.125702 3.133918 2.535178 4.282014 2.469391 22 H 2.054648 1.098150 4.752529 4.749861 3.731159 23 H 2.085550 1.098924 3.917321 3.913487 3.848638 21 22 23 21 H 0.000000 22 H 3.730659 0.000000 23 H 3.849085 1.863797 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 0.723682 1.302087 -0.098558 2 6 0 0.602262 0.670963 -1.469936 3 6 0 2.040490 0.773327 0.536436 4 6 0 2.040235 -0.773287 0.536548 5 6 0 0.599514 -0.670764 -1.469975 6 1 0 2.901640 1.155109 -0.040422 7 1 0 2.158016 1.165131 1.560450 8 1 0 2.155663 -1.164710 1.561312 9 1 0 2.902246 -1.156096 -0.037655 10 1 0 0.525810 1.310168 -2.334848 11 1 0 0.519096 -1.309349 -2.335000 12 6 0 0.723970 -1.302436 -0.099294 13 6 0 -0.427735 -0.780526 0.802014 14 6 0 -0.427252 0.778474 0.802885 15 8 0 -1.723088 -1.151487 0.282427 16 8 0 -1.721849 1.152433 0.284015 17 6 0 -2.326471 0.001259 -0.334820 18 1 0 0.706619 -2.408506 -0.144841 19 1 0 0.704833 2.408138 -0.143642 20 1 0 -0.403139 1.232123 1.811189 21 1 0 -0.405454 -1.237266 1.809288 22 1 0 -3.388935 0.000908 -0.057148 23 1 0 -2.109073 0.002204 -1.412025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269399 1.1688615 1.0614718 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 388.0118502854 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000851 -0.000892 0.000173 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114054267790 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250954 -0.000264001 0.000212154 2 6 0.000371848 -0.000094557 -0.000404379 3 6 0.000045385 -0.000073519 0.000086871 4 6 0.000030963 0.000122665 -0.000177320 5 6 -0.000362682 0.000219701 0.000339840 6 1 -0.000002102 0.000080555 -0.000033519 7 1 0.000028999 0.000056813 0.000045446 8 1 0.000093011 -0.000021342 0.000087518 9 1 0.000056704 -0.000068233 0.000054726 10 1 -0.000001659 -0.000014562 -0.000039467 11 1 -0.000071657 -0.000019272 -0.000005658 12 6 0.000100220 -0.000172551 0.000045324 13 6 0.000056159 0.000439265 0.000020838 14 6 0.000107809 -0.000132669 -0.000200188 15 8 0.000120561 -0.000079328 -0.000008978 16 8 0.000100080 0.000103246 -0.000071065 17 6 -0.000283801 -0.000154249 -0.000128075 18 1 -0.000042968 -0.000101053 0.000049350 19 1 -0.000088007 -0.000059176 0.000056580 20 1 0.000020053 0.000083139 -0.000076237 21 1 -0.000046909 0.000135483 0.000094621 22 1 -0.000006147 0.000034717 0.000037509 23 1 0.000025095 -0.000021070 0.000014109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439265 RMS 0.000144736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400063 RMS 0.000069211 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 15 14 16 17 18 19 20 DE= -6.46D-05 DEPred=-6.58D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 7.67D-02 DXNew= 1.8429D+00 2.2997D-01 Trust test= 9.81D-01 RLast= 7.67D-02 DXMaxT set to 1.10D+00 ITU= 1 0 0 1 0 -1 1 1 1 0 0 0 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00263 0.00443 0.00507 0.00736 0.01327 Eigenvalues --- 0.01925 0.01999 0.02621 0.02805 0.03558 Eigenvalues --- 0.03842 0.04427 0.04533 0.04666 0.04710 Eigenvalues --- 0.04866 0.04947 0.05352 0.06556 0.06770 Eigenvalues --- 0.07037 0.07403 0.07754 0.07890 0.08053 Eigenvalues --- 0.08318 0.08454 0.09129 0.09387 0.10011 Eigenvalues --- 0.10315 0.11560 0.12327 0.15798 0.15929 Eigenvalues --- 0.16173 0.16976 0.18295 0.19143 0.19447 Eigenvalues --- 0.21298 0.23858 0.24270 0.25435 0.26839 Eigenvalues --- 0.27794 0.29091 0.30643 0.33111 0.33734 Eigenvalues --- 0.33987 0.34146 0.34922 0.35218 0.36074 Eigenvalues --- 0.36986 0.37135 0.37226 0.37478 0.39051 Eigenvalues --- 0.39713 0.50275 0.61691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.11798406D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.62574 0.10453 0.09436 0.11164 0.06373 Iteration 1 RMS(Cart)= 0.00203350 RMS(Int)= 0.00001170 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.00001124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86201 -0.00004 0.00004 -0.00017 -0.00014 2.86187 R2 2.93777 -0.00016 -0.00032 0.00009 -0.00023 2.93754 R3 2.93451 0.00028 0.00063 -0.00001 0.00063 2.93513 R4 2.09217 0.00002 0.00008 -0.00008 0.00000 2.09218 R5 2.53550 -0.00040 -0.00035 -0.00055 -0.00091 2.53460 R6 2.03749 -0.00004 -0.00007 0.00000 -0.00007 2.03741 R7 2.92268 0.00000 0.00004 -0.00012 -0.00007 2.92260 R8 2.08736 -0.00005 0.00030 -0.00042 -0.00011 2.08724 R9 2.08378 -0.00002 -0.00016 0.00016 0.00000 2.08378 R10 2.08443 -0.00012 0.00038 -0.00063 -0.00025 2.08418 R11 2.08668 0.00007 -0.00019 0.00038 0.00020 2.08688 R12 2.93781 -0.00014 -0.00053 -0.00007 -0.00059 2.93722 R13 2.03751 -0.00004 0.00013 -0.00014 -0.00001 2.03750 R14 2.86171 -0.00003 -0.00004 0.00012 0.00008 2.86180 R15 2.93436 0.00027 0.00076 0.00135 0.00211 2.93647 R16 2.09220 0.00003 -0.00002 0.00004 0.00002 2.09222 R17 2.94608 -0.00020 -0.00039 0.00003 -0.00034 2.94574 R18 2.72902 -0.00005 -0.00028 -0.00004 -0.00031 2.72871 R19 2.09044 -0.00008 -0.00058 0.00047 -0.00011 2.09033 R20 2.72871 -0.00001 0.00026 0.00016 0.00041 2.72912 R21 2.08988 0.00008 0.00023 0.00005 0.00028 2.09016 R22 2.72139 -0.00014 -0.00026 0.00024 -0.00003 2.72137 R23 2.72129 -0.00007 -0.00004 -0.00039 -0.00044 2.72085 R24 2.07520 0.00000 0.00008 -0.00004 0.00004 2.07525 R25 2.07666 0.00003 0.00045 -0.00031 0.00014 2.07680 A1 1.87133 0.00001 -0.00018 0.00130 0.00112 1.87245 A2 1.90255 -0.00008 -0.00076 -0.00074 -0.00150 1.90105 A3 1.95851 0.00003 0.00047 -0.00043 0.00006 1.95857 A4 1.85042 0.00007 0.00063 -0.00027 0.00037 1.85079 A5 1.95072 -0.00006 -0.00035 -0.00074 -0.00109 1.94962 A6 1.92611 0.00002 0.00016 0.00088 0.00104 1.92714 A7 2.00084 0.00008 -0.00006 0.00020 0.00014 2.00098 A8 2.07717 -0.00003 -0.00010 -0.00004 -0.00009 2.07708 A9 2.20518 -0.00005 0.00006 -0.00016 -0.00005 2.20512 A10 1.91773 -0.00006 0.00025 0.00022 0.00050 1.91823 A11 1.90656 0.00000 -0.00044 0.00026 -0.00019 1.90637 A12 1.92703 -0.00004 0.00008 -0.00095 -0.00088 1.92615 A13 1.92389 0.00003 0.00011 0.00056 0.00067 1.92456 A14 1.93399 0.00008 0.00034 -0.00006 0.00028 1.93427 A15 1.85363 -0.00002 -0.00037 -0.00004 -0.00041 1.85322 A16 1.93362 0.00005 -0.00039 0.00111 0.00071 1.93433 A17 1.92464 -0.00001 0.00063 -0.00052 0.00010 1.92475 A18 1.91823 0.00004 0.00000 -0.00027 -0.00024 1.91798 A19 1.85292 0.00002 -0.00048 0.00048 0.00000 1.85292 A20 1.92602 -0.00004 -0.00050 0.00058 0.00007 1.92608 A21 1.90739 -0.00005 0.00074 -0.00138 -0.00065 1.90674 A22 2.20488 0.00000 0.00008 -0.00003 0.00007 2.20496 A23 2.00086 0.00002 0.00042 -0.00007 0.00035 2.00121 A24 2.07744 -0.00003 -0.00054 0.00010 -0.00042 2.07702 A25 1.87319 -0.00005 0.00076 -0.00172 -0.00095 1.87224 A26 1.85061 0.00003 -0.00115 0.00073 -0.00041 1.85020 A27 1.94995 -0.00005 0.00047 -0.00085 -0.00039 1.94957 A28 1.90098 -0.00001 -0.00026 0.00094 0.00067 1.90165 A29 1.95864 0.00003 -0.00073 0.00041 -0.00032 1.95832 A30 1.92627 0.00005 0.00087 0.00049 0.00136 1.92764 A31 1.91368 -0.00003 0.00020 0.00007 0.00027 1.91395 A32 1.94992 -0.00007 -0.00028 -0.00022 -0.00052 1.94941 A33 1.95499 0.00009 -0.00020 0.00099 0.00079 1.95578 A34 1.83108 0.00011 0.00075 -0.00019 0.00060 1.83168 A35 1.99585 -0.00008 -0.00109 -0.00048 -0.00158 1.99427 A36 1.81277 -0.00002 0.00069 -0.00028 0.00040 1.81316 A37 1.91463 -0.00003 -0.00003 -0.00033 -0.00036 1.91427 A38 1.94827 0.00000 0.00081 -0.00032 0.00047 1.94874 A39 1.95496 0.00006 -0.00023 0.00110 0.00087 1.95583 A40 1.83227 -0.00001 -0.00044 -0.00014 -0.00057 1.83170 A41 1.99404 -0.00001 0.00036 -0.00016 0.00020 1.99424 A42 1.81412 -0.00002 -0.00047 -0.00023 -0.00070 1.81342 A43 1.90119 -0.00014 -0.00049 -0.00061 -0.00103 1.90016 A44 1.90056 -0.00010 -0.00017 -0.00042 -0.00056 1.90000 A45 1.85437 0.00013 0.00048 -0.00042 0.00009 1.85446 A46 1.87207 0.00000 0.00077 -0.00031 0.00045 1.87252 A47 1.91553 -0.00003 -0.00012 -0.00012 -0.00024 1.91529 A48 1.87320 -0.00007 -0.00080 0.00070 -0.00010 1.87310 A49 1.91505 -0.00001 0.00017 0.00023 0.00039 1.91544 A50 2.02557 -0.00001 -0.00042 -0.00012 -0.00055 2.02502 D1 1.00996 -0.00006 -0.00195 -0.00399 -0.00593 1.00403 D2 -2.13374 0.00003 -0.00007 -0.00262 -0.00269 -2.13643 D3 -0.98590 -0.00011 -0.00222 -0.00398 -0.00620 -0.99210 D4 2.15359 -0.00002 -0.00034 -0.00261 -0.00296 2.15063 D5 -3.12491 -0.00011 -0.00221 -0.00428 -0.00650 -3.13141 D6 0.01457 -0.00001 -0.00033 -0.00292 -0.00326 0.01132 D7 -0.95708 0.00005 -0.00257 0.00280 0.00023 -0.95685 D8 1.15546 0.00005 -0.00256 0.00380 0.00125 1.15671 D9 -3.09549 0.00001 -0.00323 0.00336 0.00014 -3.09535 D10 1.07351 0.00000 -0.00322 0.00244 -0.00078 1.07273 D11 -3.09714 0.00001 -0.00320 0.00344 0.00024 -3.09690 D12 -1.06490 -0.00004 -0.00387 0.00300 -0.00088 -1.06578 D13 -3.11020 0.00004 -0.00282 0.00292 0.00009 -3.11011 D14 -0.99766 0.00005 -0.00281 0.00392 0.00111 -0.99655 D15 1.03458 0.00000 -0.00348 0.00347 0.00000 1.03458 D16 0.93714 -0.00001 -0.00009 0.00108 0.00098 0.93812 D17 -1.08628 0.00002 -0.00002 0.00165 0.00162 -1.08466 D18 -3.11249 0.00000 0.00019 0.00145 0.00163 -3.11086 D19 -1.07226 -0.00002 0.00015 0.00006 0.00021 -1.07205 D20 -3.09568 0.00001 0.00023 0.00063 0.00084 -3.09484 D21 1.16129 -0.00001 0.00044 0.00043 0.00086 1.16215 D22 3.09551 -0.00001 0.00010 0.00062 0.00072 3.09624 D23 1.07209 0.00002 0.00017 0.00119 0.00136 1.07345 D24 -0.95412 0.00001 0.00038 0.00099 0.00137 -0.95274 D25 3.13776 0.00009 0.00117 0.00643 0.00759 -3.13783 D26 -0.00411 0.00011 0.00290 0.00479 0.00769 0.00358 D27 -0.00154 -0.00001 -0.00087 0.00495 0.00408 0.00254 D28 3.13977 0.00001 0.00085 0.00331 0.00417 -3.13925 D29 -2.13230 0.00001 0.00545 -0.00423 0.00122 -2.13108 D30 2.10470 -0.00003 0.00589 -0.00517 0.00072 2.10542 D31 0.00078 0.00002 0.00456 -0.00295 0.00161 0.00240 D32 2.04879 0.00003 0.00576 -0.00505 0.00071 2.04950 D33 0.00261 -0.00002 0.00620 -0.00600 0.00021 0.00282 D34 -2.10131 0.00003 0.00487 -0.00377 0.00110 -2.10020 D35 0.00197 -0.00002 0.00595 -0.00531 0.00063 0.00261 D36 -2.04421 -0.00006 0.00638 -0.00625 0.00013 -2.04407 D37 2.13506 -0.00001 0.00505 -0.00403 0.00103 2.13609 D38 0.95484 -0.00004 -0.00362 0.00298 -0.00065 0.95419 D39 -1.07491 -0.00002 -0.00312 0.00236 -0.00077 -1.07568 D40 3.10890 -0.00007 -0.00372 0.00178 -0.00194 3.10696 D41 3.09243 0.00002 -0.00444 0.00457 0.00012 3.09255 D42 1.06267 0.00004 -0.00394 0.00395 0.00001 1.06268 D43 -1.03669 -0.00001 -0.00454 0.00337 -0.00117 -1.03786 D44 -1.15947 -0.00001 -0.00488 0.00467 -0.00021 -1.15968 D45 3.09396 0.00001 -0.00438 0.00405 -0.00033 3.09363 D46 0.99459 -0.00004 -0.00498 0.00347 -0.00151 0.99308 D47 -1.00347 -0.00005 -0.00086 -0.00429 -0.00516 -1.00863 D48 0.99278 -0.00005 -0.00194 -0.00387 -0.00580 0.98698 D49 3.13099 0.00003 -0.00150 -0.00230 -0.00381 3.12718 D50 2.13786 -0.00003 0.00073 -0.00580 -0.00507 2.13279 D51 -2.14907 -0.00003 -0.00035 -0.00537 -0.00571 -2.15478 D52 -0.01086 0.00005 0.00009 -0.00381 -0.00373 -0.01459 D53 1.07110 -0.00003 -0.00003 0.00001 -0.00003 1.07108 D54 3.09346 0.00005 0.00087 -0.00031 0.00057 3.09403 D55 -1.16413 0.00004 0.00141 -0.00017 0.00124 -1.16288 D56 -0.93980 0.00002 -0.00021 0.00118 0.00097 -0.93883 D57 1.08256 0.00010 0.00070 0.00086 0.00157 1.08413 D58 3.10816 0.00009 0.00124 0.00100 0.00224 3.11040 D59 -3.09739 -0.00004 0.00032 -0.00030 0.00002 -3.09737 D60 -1.07503 0.00004 0.00122 -0.00061 0.00062 -1.07441 D61 0.95057 0.00002 0.00176 -0.00047 0.00129 0.95186 D62 0.00085 0.00000 0.00088 -0.00051 0.00038 0.00122 D63 2.09649 -0.00002 0.00158 -0.00114 0.00043 2.09691 D64 -2.21083 -0.00005 0.00093 -0.00158 -0.00065 -2.21148 D65 -2.09558 0.00003 0.00068 -0.00018 0.00050 -2.09507 D66 0.00006 0.00002 0.00138 -0.00081 0.00056 0.00062 D67 1.97593 -0.00002 0.00073 -0.00126 -0.00053 1.97541 D68 2.21320 0.00003 -0.00007 0.00050 0.00043 2.21363 D69 -1.97435 0.00001 0.00063 -0.00013 0.00048 -1.97387 D70 0.00153 -0.00002 -0.00002 -0.00058 -0.00060 0.00093 D71 -1.81322 -0.00001 -0.00213 0.00291 0.00078 -1.81245 D72 0.25894 -0.00001 -0.00158 0.00276 0.00119 0.26013 D73 2.35944 -0.00006 -0.00215 0.00201 -0.00014 2.35930 D74 1.81415 -0.00005 -0.00058 -0.00214 -0.00272 1.81143 D75 -0.25899 -0.00001 -0.00071 -0.00149 -0.00220 -0.26119 D76 -2.35859 0.00001 -0.00071 -0.00114 -0.00186 -2.36045 D77 -0.42504 -0.00002 0.00114 -0.00380 -0.00267 -0.42771 D78 -2.42421 0.00000 0.00145 -0.00427 -0.00281 -2.42702 D79 1.64430 0.00003 0.00154 -0.00383 -0.00228 1.64202 D80 0.42490 0.00005 -0.00008 0.00325 0.00318 0.42809 D81 2.42330 0.00007 0.00066 0.00302 0.00370 2.42700 D82 -1.64475 0.00000 -0.00030 0.00350 0.00321 -1.64155 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.009953 0.001800 NO RMS Displacement 0.002034 0.001200 NO Predicted change in Energy=-4.899348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.433274 1.251447 0.560362 2 6 0 -2.418967 0.407433 1.303555 3 6 0 -4.570597 0.300906 0.091983 4 6 0 -3.976382 -0.865183 -0.732055 5 6 0 -1.905381 -0.606313 0.591162 6 1 0 -5.105878 -0.089038 0.975944 7 1 0 -5.317140 0.857673 -0.498450 8 1 0 -4.419788 -0.898014 -1.741362 9 1 0 -4.219951 -1.832216 -0.257643 10 1 0 -2.177057 0.658401 2.323804 11 1 0 -1.175727 -1.322476 0.933546 12 6 0 -2.432176 -0.714351 -0.824541 13 6 0 -2.176245 0.629106 -1.562287 14 6 0 -2.776451 1.805130 -0.733650 15 8 0 -0.766115 0.924073 -1.660158 16 8 0 -1.653125 2.662657 -0.436217 17 6 0 -0.434782 1.940435 -0.695238 18 1 0 -1.971298 -1.554231 -1.379502 19 1 0 -3.822820 2.081198 1.181256 20 1 0 -3.465116 2.457146 -1.302860 21 1 0 -2.514212 0.595877 -2.615022 22 1 0 0.261315 2.637144 -1.181067 23 1 0 -0.077792 1.470009 0.231611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514436 0.000000 3 C 1.554481 2.471593 0.000000 4 C 2.538785 2.861608 1.546575 0.000000 5 C 2.405552 1.341251 2.859302 2.471227 0.000000 6 H 2.183395 2.751964 1.104522 2.189846 3.264784 7 H 2.196609 3.442288 1.102690 2.195550 3.869187 8 H 3.300200 3.870271 2.195747 1.102899 3.442093 9 H 3.285874 3.270613 2.189841 1.104330 2.753278 10 H 2.244887 1.078153 3.292092 3.859684 2.162258 11 H 3.443961 2.162207 3.856001 3.290442 1.078198 12 C 2.604710 2.405694 2.538426 1.554309 1.514397 13 C 2.544222 2.884632 2.928693 2.482473 2.497392 14 C 1.553206 2.496308 2.482603 2.927526 2.885991 15 O 3.485917 3.432554 4.234669 3.790597 2.951008 16 O 2.480648 2.949467 3.790582 4.234466 3.435885 17 C 3.322980 3.206596 4.518046 4.518382 3.209893 18 H 3.711102 3.353704 3.516128 2.216830 2.187787 19 H 1.107133 2.187979 2.217008 3.516462 3.353730 20 H 2.219531 3.476945 2.795898 3.409557 3.924904 21 H 3.370090 3.924261 3.412272 2.796105 3.477866 22 H 4.313087 4.281222 5.515980 5.515975 4.284318 23 H 3.378625 2.785539 4.644523 4.645512 2.789350 6 7 8 9 10 6 H 0.000000 7 H 1.764860 0.000000 8 H 2.917004 2.330774 0.000000 9 H 2.311984 2.915016 1.764679 0.000000 10 H 3.309590 4.226695 4.896718 4.128009 0.000000 11 H 4.119375 4.894381 4.226018 3.308483 2.619037 12 C 3.283511 3.301608 2.196564 2.183377 3.444069 13 C 3.942219 3.324036 2.719861 3.454986 3.886202 14 C 3.454970 2.721782 3.320094 3.942151 3.319983 15 O 5.177738 4.697425 4.083616 4.636072 4.234772 16 O 4.635464 4.084954 4.694274 5.179225 3.450980 17 C 5.360107 5.004850 5.003143 5.362079 3.713994 18 H 4.185750 4.217606 2.560599 2.528296 4.318861 19 H 2.529489 2.559574 4.215895 4.188431 2.457296 20 H 3.790528 2.575924 3.515790 4.478937 4.248208 21 H 4.481169 3.522048 2.574143 3.789778 4.950716 22 H 6.394648 5.895052 5.892707 6.396064 4.705869 23 H 5.316607 5.325290 5.324762 5.319919 3.072929 11 12 13 14 15 11 H 0.000000 12 C 2.244849 0.000000 13 C 3.322482 1.553913 0.000000 14 C 3.888930 2.544517 1.558819 0.000000 15 O 3.455729 2.481622 1.443971 2.382463 0.000000 16 O 4.240925 3.487391 2.382650 1.444189 2.303800 17 C 3.721361 3.324785 2.346072 2.345889 1.440085 18 H 2.456997 1.107154 2.200539 3.514356 2.770059 19 H 4.318965 3.711093 3.513803 2.199539 4.330823 20 H 4.952611 3.369591 2.251715 1.106067 3.124513 21 H 4.250171 2.220191 1.106154 2.251804 2.018742 22 H 4.713307 4.314455 3.181076 3.181265 2.054203 23 H 3.081582 3.380830 2.885948 2.885619 2.085815 16 17 18 19 20 16 O 0.000000 17 C 1.439811 0.000000 18 H 4.332801 3.878375 0.000000 19 H 2.768013 3.875545 4.816842 0.000000 20 H 2.019064 3.133547 4.281181 2.537740 0.000000 21 H 3.124139 3.133279 2.538549 4.281398 2.467855 22 H 2.054393 1.098172 4.753058 4.750769 3.732763 23 H 2.085683 1.098996 3.914982 3.911600 3.847467 21 22 23 21 H 0.000000 22 H 3.731829 0.000000 23 H 3.847541 1.863560 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 0.722806 1.302461 -0.099040 2 6 0 0.598621 0.670530 -1.469718 3 6 0 2.040047 0.774405 0.535344 4 6 0 2.040500 -0.772169 0.537371 5 6 0 0.602345 -0.670716 -1.469711 6 1 0 2.900575 1.156539 -0.042094 7 1 0 2.157639 1.167814 1.558734 8 1 0 2.155670 -1.162957 1.562265 9 1 0 2.902666 -1.155437 -0.036494 10 1 0 0.518454 1.309258 -2.334596 11 1 0 0.527908 -1.309762 -2.334922 12 6 0 0.725121 -1.302247 -0.098765 13 6 0 -0.427738 -0.779876 0.802728 14 6 0 -0.428071 0.778943 0.803101 15 8 0 -1.722382 -1.152476 0.283000 16 8 0 -1.723383 1.151323 0.284274 17 6 0 -2.324936 -0.000324 -0.336128 18 1 0 0.709307 -2.408335 -0.144702 19 1 0 0.705046 2.408505 -0.144814 20 1 0 -0.405037 1.233192 1.811323 21 1 0 -0.405441 -1.234664 1.810819 22 1 0 -3.388351 -0.001278 -0.062027 23 1 0 -2.104488 0.000315 -1.412787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268590 1.1689930 1.0616502 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 388.0194559364 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000224 0.000067 -0.000373 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056050279 A.U. after 10 cycles NFock= 9 Conv=0.23D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064457 0.000054727 -0.000016400 2 6 -0.000230978 -0.000011940 0.000104530 3 6 0.000011216 -0.000014448 0.000018064 4 6 -0.000074440 0.000057306 -0.000061264 5 6 0.000128162 -0.000041199 -0.000130465 6 1 0.000011287 0.000003918 -0.000026363 7 1 -0.000003551 0.000020406 -0.000009531 8 1 0.000027715 0.000015327 0.000057722 9 1 -0.000012508 -0.000039389 0.000043045 10 1 -0.000019074 -0.000007391 0.000022547 11 1 0.000059130 0.000043203 -0.000033195 12 6 0.000042252 0.000165957 -0.000112711 13 6 -0.000073378 -0.000206963 0.000151392 14 6 0.000036146 -0.000019052 -0.000038643 15 8 0.000061729 -0.000015804 0.000028063 16 8 -0.000067348 0.000044579 -0.000016267 17 6 0.000031103 -0.000079407 -0.000067185 18 1 0.000011743 0.000064879 -0.000033040 19 1 -0.000008376 0.000000920 0.000009962 20 1 0.000018019 -0.000013013 0.000010146 21 1 -0.000009369 -0.000034821 0.000084156 22 1 -0.000028631 0.000014249 0.000002206 23 1 0.000024695 -0.000002043 0.000013231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230978 RMS 0.000065167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315015 RMS 0.000037391 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 15 14 16 17 18 19 20 21 DE= -1.78D-06 DEPred=-4.90D-06 R= 3.64D-01 Trust test= 3.64D-01 RLast= 2.42D-02 DXMaxT set to 1.10D+00 ITU= 0 1 0 0 1 0 -1 1 1 1 0 0 0 1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00254 0.00487 0.00527 0.00995 0.01324 Eigenvalues --- 0.01963 0.02106 0.02637 0.02696 0.03583 Eigenvalues --- 0.03829 0.04383 0.04531 0.04694 0.04749 Eigenvalues --- 0.04945 0.04954 0.05331 0.06659 0.06778 Eigenvalues --- 0.07030 0.07393 0.07689 0.07900 0.08057 Eigenvalues --- 0.08312 0.08446 0.09107 0.09371 0.10081 Eigenvalues --- 0.10241 0.11581 0.12340 0.15800 0.15925 Eigenvalues --- 0.16172 0.17415 0.18961 0.19441 0.19602 Eigenvalues --- 0.21350 0.23792 0.24319 0.25479 0.26783 Eigenvalues --- 0.27775 0.29140 0.30808 0.32926 0.33577 Eigenvalues --- 0.33988 0.34139 0.34965 0.35230 0.35840 Eigenvalues --- 0.37079 0.37224 0.37266 0.37491 0.39089 Eigenvalues --- 0.40033 0.50220 0.61120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.21009147D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63243 0.37362 -0.00561 -0.01188 0.01144 Iteration 1 RMS(Cart)= 0.00146900 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 -0.00004 0.00005 -0.00026 -0.00020 2.86167 R2 2.93754 -0.00003 0.00002 -0.00038 -0.00035 2.93719 R3 2.93513 0.00000 -0.00012 0.00047 0.00035 2.93548 R4 2.09218 0.00001 0.00002 -0.00007 -0.00005 2.09213 R5 2.53460 0.00013 0.00032 -0.00033 0.00000 2.53459 R6 2.03741 0.00002 0.00002 0.00000 0.00002 2.03744 R7 2.92260 -0.00003 0.00005 -0.00016 -0.00011 2.92250 R8 2.08724 -0.00003 0.00004 -0.00015 -0.00011 2.08714 R9 2.08378 0.00002 -0.00001 0.00002 0.00002 2.08380 R10 2.08418 -0.00006 0.00010 -0.00031 -0.00022 2.08396 R11 2.08688 0.00006 -0.00008 0.00022 0.00014 2.08702 R12 2.93722 0.00005 0.00020 -0.00015 0.00005 2.93727 R13 2.03750 0.00000 0.00001 -0.00001 -0.00001 2.03749 R14 2.86180 -0.00003 -0.00003 -0.00012 -0.00015 2.86165 R15 2.93647 -0.00032 -0.00059 -0.00059 -0.00118 2.93529 R16 2.09222 -0.00003 0.00001 -0.00007 -0.00006 2.09216 R17 2.94574 -0.00001 0.00010 -0.00041 -0.00031 2.94543 R18 2.72871 0.00004 0.00002 0.00028 0.00030 2.72901 R19 2.09033 -0.00008 0.00002 -0.00015 -0.00012 2.09021 R20 2.72912 -0.00002 -0.00010 -0.00005 -0.00014 2.72898 R21 2.09016 -0.00002 -0.00009 0.00009 0.00000 2.09017 R22 2.72137 -0.00005 -0.00002 -0.00019 -0.00020 2.72116 R23 2.72085 0.00006 0.00019 0.00013 0.00032 2.72117 R24 2.07525 -0.00001 -0.00001 0.00000 -0.00001 2.07524 R25 2.07680 0.00002 -0.00004 0.00008 0.00004 2.07684 A1 1.87245 0.00001 -0.00043 0.00001 -0.00042 1.87203 A2 1.90105 0.00000 0.00057 -0.00018 0.00039 1.90144 A3 1.95857 -0.00001 -0.00003 0.00005 0.00002 1.95859 A4 1.85079 -0.00003 -0.00007 -0.00019 -0.00027 1.85053 A5 1.94962 -0.00001 0.00032 -0.00035 -0.00003 1.94960 A6 1.92714 0.00004 -0.00035 0.00062 0.00028 1.92742 A7 2.00098 -0.00002 -0.00006 0.00013 0.00007 2.00105 A8 2.07708 0.00000 0.00003 -0.00008 -0.00005 2.07704 A9 2.20512 0.00002 0.00003 -0.00005 -0.00003 2.20510 A10 1.91823 0.00001 -0.00018 0.00003 -0.00016 1.91807 A11 1.90637 0.00000 0.00003 -0.00003 0.00001 1.90638 A12 1.92615 0.00000 0.00030 -0.00043 -0.00012 1.92603 A13 1.92456 0.00000 -0.00023 0.00030 0.00007 1.92462 A14 1.93427 -0.00001 -0.00005 0.00020 0.00015 1.93442 A15 1.85322 0.00000 0.00014 -0.00007 0.00007 1.85328 A16 1.93433 -0.00001 -0.00027 0.00021 -0.00006 1.93426 A17 1.92475 0.00000 0.00001 -0.00006 -0.00006 1.92469 A18 1.91798 0.00000 0.00008 0.00015 0.00022 1.91821 A19 1.85292 0.00001 -0.00002 0.00020 0.00018 1.85310 A20 1.92608 -0.00001 -0.00004 -0.00014 -0.00019 1.92590 A21 1.90674 0.00001 0.00026 -0.00036 -0.00010 1.90664 A22 2.20496 0.00002 -0.00002 0.00008 0.00006 2.20502 A23 2.00121 -0.00002 -0.00013 0.00011 -0.00002 2.00119 A24 2.07702 0.00000 0.00015 -0.00019 -0.00004 2.07698 A25 1.87224 0.00001 0.00039 -0.00021 0.00018 1.87242 A26 1.85020 -0.00001 0.00014 -0.00011 0.00002 1.85022 A27 1.94957 0.00003 0.00015 -0.00008 0.00007 1.94964 A28 1.90165 0.00001 -0.00026 0.00001 -0.00025 1.90140 A29 1.95832 0.00000 0.00006 0.00012 0.00018 1.95850 A30 1.92764 -0.00004 -0.00047 0.00026 -0.00021 1.92743 A31 1.91395 0.00007 -0.00012 0.00025 0.00013 1.91409 A32 1.94941 -0.00002 0.00019 -0.00022 -0.00003 1.94938 A33 1.95578 -0.00005 -0.00025 0.00000 -0.00025 1.95554 A34 1.83168 0.00000 -0.00023 0.00048 0.00026 1.83193 A35 1.99427 -0.00001 0.00053 -0.00072 -0.00019 1.99408 A36 1.81316 0.00001 -0.00011 0.00022 0.00011 1.81327 A37 1.91427 -0.00003 0.00011 -0.00004 0.00007 1.91434 A38 1.94874 0.00003 -0.00017 0.00064 0.00048 1.94922 A39 1.95583 0.00000 -0.00028 0.00011 -0.00017 1.95566 A40 1.83170 0.00001 0.00018 -0.00005 0.00013 1.83182 A41 1.99424 0.00001 -0.00007 -0.00024 -0.00031 1.99393 A42 1.81342 -0.00001 0.00026 -0.00041 -0.00015 1.81327 A43 1.90016 0.00000 0.00033 -0.00053 -0.00020 1.89996 A44 1.90000 -0.00001 0.00012 -0.00002 0.00009 1.90009 A45 1.85446 0.00000 -0.00012 0.00051 0.00039 1.85485 A46 1.87252 0.00001 -0.00012 0.00012 0.00000 1.87252 A47 1.91529 0.00001 0.00010 0.00003 0.00013 1.91542 A48 1.87310 -0.00003 0.00003 -0.00048 -0.00045 1.87265 A49 1.91544 0.00001 -0.00014 0.00010 -0.00004 1.91540 A50 2.02502 0.00000 0.00022 -0.00022 0.00000 2.02502 D1 1.00403 0.00006 0.00230 0.00059 0.00289 1.00692 D2 -2.13643 0.00000 0.00136 -0.00005 0.00131 -2.13512 D3 -0.99210 0.00009 0.00233 0.00090 0.00323 -0.98887 D4 2.15063 0.00004 0.00139 0.00025 0.00164 2.15227 D5 -3.13141 0.00004 0.00239 0.00020 0.00259 -3.12882 D6 0.01132 -0.00001 0.00145 -0.00045 0.00100 0.01232 D7 -0.95685 -0.00001 -0.00012 0.00088 0.00076 -0.95609 D8 1.15671 -0.00001 -0.00050 0.00125 0.00075 1.15746 D9 -3.09535 -0.00001 -0.00013 0.00090 0.00077 -3.09458 D10 1.07273 -0.00003 0.00030 0.00058 0.00088 1.07361 D11 -3.09690 -0.00002 -0.00008 0.00095 0.00087 -3.09603 D12 -1.06578 -0.00002 0.00028 0.00060 0.00089 -1.06489 D13 -3.11011 0.00000 0.00001 0.00103 0.00104 -3.10907 D14 -0.99655 0.00000 -0.00037 0.00139 0.00102 -0.99552 D15 1.03458 0.00000 0.00000 0.00104 0.00104 1.03562 D16 0.93812 0.00000 -0.00028 0.00054 0.00026 0.93838 D17 -1.08466 -0.00001 -0.00046 0.00024 -0.00022 -1.08488 D18 -3.11086 -0.00002 -0.00050 0.00028 -0.00023 -3.11109 D19 -1.07205 0.00001 -0.00001 0.00071 0.00069 -1.07136 D20 -3.09484 0.00000 -0.00020 0.00041 0.00021 -3.09462 D21 1.16215 -0.00001 -0.00024 0.00045 0.00021 1.16236 D22 3.09624 0.00002 -0.00016 0.00089 0.00073 3.09697 D23 1.07345 0.00001 -0.00035 0.00060 0.00025 1.07370 D24 -0.95274 0.00000 -0.00039 0.00063 0.00025 -0.95250 D25 -3.13783 -0.00005 -0.00332 -0.00071 -0.00403 3.14133 D26 0.00358 -0.00007 -0.00297 -0.00117 -0.00414 -0.00056 D27 0.00254 0.00000 -0.00230 -0.00001 -0.00231 0.00023 D28 -3.13925 -0.00001 -0.00195 -0.00046 -0.00242 3.14152 D29 -2.13108 0.00000 -0.00040 -0.00131 -0.00170 -2.13279 D30 2.10542 0.00000 -0.00021 -0.00164 -0.00185 2.10357 D31 0.00240 -0.00002 -0.00058 -0.00125 -0.00183 0.00056 D32 2.04950 0.00000 -0.00017 -0.00148 -0.00166 2.04785 D33 0.00282 0.00000 0.00002 -0.00182 -0.00180 0.00102 D34 -2.10020 -0.00002 -0.00036 -0.00142 -0.00178 -2.10199 D35 0.00261 0.00000 -0.00018 -0.00169 -0.00187 0.00074 D36 -2.04407 0.00000 0.00002 -0.00203 -0.00202 -2.04609 D37 2.13609 -0.00002 -0.00036 -0.00164 -0.00200 2.13409 D38 0.95419 0.00002 0.00022 0.00061 0.00082 0.95501 D39 -1.07568 0.00000 0.00026 0.00075 0.00101 -1.07467 D40 3.10696 0.00005 0.00066 0.00056 0.00121 3.10817 D41 3.09255 -0.00001 -0.00011 0.00087 0.00077 3.09332 D42 1.06268 -0.00002 -0.00006 0.00102 0.00096 1.06364 D43 -1.03786 0.00002 0.00033 0.00083 0.00116 -1.03671 D44 -1.15968 0.00001 -0.00001 0.00082 0.00081 -1.15887 D45 3.09363 -0.00001 0.00004 0.00097 0.00101 3.09464 D46 0.99308 0.00003 0.00043 0.00077 0.00121 0.99429 D47 -1.00863 0.00006 0.00200 0.00083 0.00283 -1.00580 D48 0.98698 0.00005 0.00224 0.00059 0.00283 0.98981 D49 3.12718 0.00001 0.00150 0.00100 0.00250 3.12968 D50 2.13279 0.00004 0.00232 0.00041 0.00273 2.13552 D51 -2.15478 0.00004 0.00255 0.00017 0.00272 -2.15206 D52 -0.01459 0.00000 0.00182 0.00058 0.00240 -0.01219 D53 1.07108 0.00000 0.00009 0.00056 0.00065 1.07173 D54 3.09403 0.00003 -0.00016 0.00118 0.00103 3.09506 D55 -1.16288 0.00000 -0.00033 0.00132 0.00098 -1.16190 D56 -0.93883 -0.00001 -0.00031 0.00086 0.00055 -0.93828 D57 1.08413 0.00002 -0.00055 0.00148 0.00093 1.08505 D58 3.11040 -0.00001 -0.00073 0.00161 0.00088 3.11128 D59 -3.09737 0.00000 0.00009 0.00054 0.00063 -3.09673 D60 -1.07441 0.00003 -0.00015 0.00116 0.00101 -1.07340 D61 0.95186 0.00000 -0.00033 0.00129 0.00097 0.95283 D62 0.00122 -0.00001 -0.00024 -0.00116 -0.00140 -0.00018 D63 2.09691 0.00001 -0.00028 -0.00045 -0.00073 2.09618 D64 -2.21148 0.00001 0.00010 -0.00109 -0.00099 -2.21247 D65 -2.09507 -0.00002 -0.00028 -0.00130 -0.00158 -2.09665 D66 0.00062 0.00000 -0.00031 -0.00059 -0.00091 -0.00029 D67 1.97541 0.00000 0.00007 -0.00124 -0.00116 1.97424 D68 2.21363 -0.00003 -0.00026 -0.00151 -0.00177 2.21186 D69 -1.97387 -0.00001 -0.00030 -0.00080 -0.00110 -1.97497 D70 0.00093 -0.00001 0.00009 -0.00144 -0.00136 -0.00043 D71 -1.81245 -0.00007 0.00015 -0.00050 -0.00035 -1.81279 D72 0.26013 0.00001 -0.00003 -0.00002 -0.00005 0.26008 D73 2.35930 0.00000 0.00042 -0.00052 -0.00010 2.35920 D74 1.81143 -0.00001 0.00074 0.00125 0.00199 1.81342 D75 -0.26119 0.00000 0.00059 0.00099 0.00158 -0.25961 D76 -2.36045 0.00000 0.00047 0.00147 0.00195 -2.35851 D77 -0.42771 0.00000 0.00042 0.00060 0.00103 -0.42668 D78 -2.42702 0.00003 0.00050 0.00086 0.00136 -2.42566 D79 1.64202 0.00002 0.00025 0.00103 0.00127 1.64329 D80 0.42809 0.00000 -0.00070 -0.00087 -0.00158 0.42651 D81 2.42700 0.00000 -0.00088 -0.00072 -0.00160 2.42540 D82 -1.64155 -0.00001 -0.00068 -0.00125 -0.00193 -1.64348 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.007065 0.001800 NO RMS Displacement 0.001469 0.001200 NO Predicted change in Energy=-1.397396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.433849 1.251210 0.560908 2 6 0 -2.420964 0.406123 1.304605 3 6 0 -4.570978 0.301367 0.091264 4 6 0 -3.976150 -0.865160 -0.731606 5 6 0 -1.904792 -0.605553 0.591141 6 1 0 -5.107681 -0.088021 0.974537 7 1 0 -5.316297 0.858565 -0.500324 8 1 0 -4.419362 -0.899016 -1.740838 9 1 0 -4.219313 -1.831903 -0.256218 10 1 0 -2.180795 0.655692 2.325622 11 1 0 -1.172967 -1.319956 0.932558 12 6 0 -2.431966 -0.713945 -0.824308 13 6 0 -2.176539 0.629062 -1.561727 14 6 0 -2.775941 1.805018 -0.732720 15 8 0 -0.766267 0.923674 -1.660965 16 8 0 -1.652285 2.661914 -0.435083 17 6 0 -0.434063 1.939996 -0.696463 18 1 0 -1.970924 -1.553526 -1.379524 19 1 0 -3.823620 2.080735 1.181919 20 1 0 -3.464085 2.457544 -1.301979 21 1 0 -2.515611 0.595881 -2.614040 22 1 0 0.260634 2.637357 -1.183347 23 1 0 -0.075142 1.469753 0.229758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514330 0.000000 3 C 1.554293 2.470978 0.000000 4 C 2.538445 2.860230 1.546519 0.000000 5 C 2.405514 1.341249 2.860232 2.471352 0.000000 6 H 2.183195 2.751650 1.104466 2.189802 3.267007 7 H 2.196358 3.441718 1.102699 2.195613 3.869535 8 H 3.300415 3.869329 2.195565 1.102784 3.441992 9 H 3.284849 3.267872 2.189807 1.104406 2.752991 10 H 2.244772 1.078166 3.291029 3.857840 2.162253 11 H 3.443923 2.162235 3.857841 3.291521 1.078195 12 C 2.604693 2.405606 2.538602 1.554337 1.514317 13 C 2.544303 2.885360 2.927985 2.482015 2.496590 14 C 1.553390 2.496720 2.482352 2.927516 2.884850 15 O 3.487118 3.435183 4.234784 3.790380 2.950721 16 O 2.481140 2.950589 3.790513 4.234209 3.434128 17 C 3.324774 3.210111 4.518814 4.518464 3.209483 18 H 3.711060 3.353700 3.516266 2.216884 2.187818 19 H 1.107108 2.187881 2.216804 3.516126 3.353664 20 H 2.219572 3.477170 2.795610 3.409970 3.924010 21 H 3.369408 3.924378 3.410269 2.794883 3.477028 22 H 4.314283 4.284773 5.515973 5.515618 4.284197 23 H 3.382061 2.790964 4.647240 4.646924 2.790181 6 7 8 9 10 6 H 0.000000 7 H 1.764868 0.000000 8 H 2.916292 2.330764 0.000000 9 H 2.311943 2.915747 1.764765 0.000000 10 H 3.308353 4.225931 4.895344 4.124267 0.000000 11 H 4.123276 4.895537 4.226501 3.309909 2.619071 12 C 3.284368 3.301078 2.196365 2.183383 3.443987 13 C 3.941882 3.322248 2.719808 3.454508 3.887442 14 C 3.454755 2.720880 3.320983 3.941772 3.320934 15 O 5.178539 4.696179 4.083341 4.635735 4.238582 16 O 4.635616 4.084276 4.694884 5.178418 3.453367 17 C 5.361697 5.004415 5.003330 5.361823 3.719342 18 H 4.186711 4.216953 2.560035 2.528747 4.318888 19 H 2.528897 2.559633 4.216199 4.187307 2.457168 20 H 3.789964 2.574893 3.517335 4.479211 4.248881 21 H 4.479333 3.518613 2.573220 3.788938 4.951357 22 H 6.395542 5.893453 5.892291 6.395606 4.711734 23 H 5.320508 5.326938 5.326026 5.320832 3.080441 11 12 13 14 15 11 H 0.000000 12 C 2.244750 0.000000 13 C 3.320735 1.553286 0.000000 14 C 3.886918 2.543989 1.558655 0.000000 15 O 3.453352 2.481198 1.444130 2.382686 0.000000 16 O 4.237391 3.486521 2.382573 1.444113 2.304190 17 C 3.718464 3.324359 2.345944 2.346045 1.439977 18 H 2.457033 1.107123 2.199811 3.513719 2.768922 19 H 4.318893 3.711049 3.513947 2.199885 4.332227 20 H 4.950947 3.369241 2.251353 1.106069 3.124076 21 H 4.248703 2.219410 1.106089 2.251476 2.018912 22 H 4.710902 4.313958 3.180603 3.180667 2.054107 23 H 3.079224 3.381451 2.886528 2.886708 2.085830 16 17 18 19 20 16 O 0.000000 17 C 1.439983 0.000000 18 H 4.331678 3.877268 0.000000 19 H 2.768964 3.877786 4.816775 0.000000 20 H 2.018884 3.132976 4.280681 2.537912 0.000000 21 H 3.124368 3.133144 2.537847 4.280769 2.467163 22 H 2.054206 1.098169 4.752036 4.752415 3.730944 23 H 2.085820 1.099017 3.914587 3.915482 3.847971 21 22 23 21 H 0.000000 22 H 3.731226 0.000000 23 H 3.847951 1.863575 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 0.724412 1.302334 -0.098200 2 6 0 0.601645 0.671448 -1.469370 3 6 0 2.040363 0.772616 0.537016 4 6 0 2.039703 -0.773903 0.536589 5 6 0 0.600876 -0.669801 -1.470031 6 1 0 2.901824 1.155095 -0.038693 7 1 0 2.156730 1.164470 1.561152 8 1 0 2.154993 -1.166293 1.560733 9 1 0 2.901355 -1.156848 -0.038408 10 1 0 0.524346 1.310855 -2.334023 11 1 0 0.523039 -1.308215 -2.335406 12 6 0 0.723687 -1.302359 -0.099649 13 6 0 -0.428074 -0.779704 0.802004 14 6 0 -0.427718 0.778951 0.802736 15 8 0 -1.723229 -1.152010 0.282898 16 8 0 -1.722574 1.152180 0.283594 17 6 0 -2.325646 0.000440 -0.335558 18 1 0 0.706670 -2.408374 -0.146128 19 1 0 0.707830 2.408400 -0.143269 20 1 0 -0.405084 1.232645 1.811219 21 1 0 -0.405216 -1.234518 1.810000 22 1 0 -3.388613 0.000574 -0.059743 23 1 0 -2.106930 0.000716 -1.412592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269903 1.1689244 1.0615227 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 388.0192701218 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000297 0.000060 0.000350 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057212498 A.U. after 9 cycles NFock= 8 Conv=0.63D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050155 0.000062401 -0.000021298 2 6 0.000023887 0.000138010 0.000070995 3 6 -0.000058260 -0.000031478 -0.000013259 4 6 -0.000082374 -0.000027383 -0.000043859 5 6 0.000058641 -0.000150246 -0.000019366 6 1 -0.000016885 -0.000014035 -0.000008587 7 1 -0.000023282 -0.000000092 -0.000017802 8 1 -0.000008165 -0.000002849 0.000007085 9 1 -0.000007666 -0.000014407 0.000022810 10 1 0.000001968 0.000000648 0.000015529 11 1 0.000006483 -0.000000576 -0.000000482 12 6 0.000066041 0.000010975 -0.000036734 13 6 0.000027186 -0.000025205 -0.000035333 14 6 -0.000010696 0.000038560 0.000035275 15 8 -0.000056367 0.000008367 0.000050859 16 8 0.000007499 -0.000036845 0.000000641 17 6 0.000011054 0.000006384 -0.000012313 18 1 0.000012326 0.000001114 -0.000019825 19 1 0.000010504 0.000031859 -0.000004791 20 1 -0.000015333 -0.000000823 0.000019465 21 1 0.000005498 -0.000002956 0.000006979 22 1 0.000005298 0.000010913 0.000002928 23 1 -0.000007512 -0.000002337 0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150246 RMS 0.000037304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138525 RMS 0.000021752 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 15 16 17 18 19 20 21 22 DE= -1.16D-06 DEPred=-1.40D-06 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 1.8429D+00 4.4025D-02 Trust test= 8.32D-01 RLast= 1.47D-02 DXMaxT set to 1.10D+00 ITU= 1 0 1 0 0 1 0 -1 1 1 1 0 0 0 1 1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00249 0.00485 0.00554 0.01031 0.01318 Eigenvalues --- 0.01999 0.02304 0.02649 0.02746 0.03594 Eigenvalues --- 0.03838 0.04446 0.04515 0.04725 0.04780 Eigenvalues --- 0.04940 0.04990 0.05376 0.06708 0.06783 Eigenvalues --- 0.06991 0.07477 0.07771 0.07891 0.08071 Eigenvalues --- 0.08328 0.08483 0.09101 0.09329 0.10085 Eigenvalues --- 0.10220 0.11591 0.12345 0.15799 0.15916 Eigenvalues --- 0.16178 0.17523 0.18834 0.19300 0.20287 Eigenvalues --- 0.21554 0.23877 0.24868 0.26033 0.27316 Eigenvalues --- 0.27912 0.29854 0.30875 0.32619 0.33555 Eigenvalues --- 0.33987 0.34145 0.34990 0.35264 0.36328 Eigenvalues --- 0.37087 0.37201 0.37227 0.37502 0.39204 Eigenvalues --- 0.40751 0.50110 0.63633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.39776696D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.69711 0.18751 0.11431 0.00447 -0.00340 Iteration 1 RMS(Cart)= 0.00033444 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86167 0.00005 0.00007 0.00005 0.00012 2.86179 R2 2.93719 0.00013 0.00013 0.00020 0.00034 2.93752 R3 2.93548 -0.00005 -0.00019 -0.00003 -0.00022 2.93526 R4 2.09213 0.00002 0.00001 0.00006 0.00007 2.09220 R5 2.53459 0.00014 0.00010 0.00024 0.00034 2.53494 R6 2.03744 0.00002 0.00000 0.00002 0.00002 2.03746 R7 2.92250 0.00003 0.00003 0.00003 0.00006 2.92255 R8 2.08714 0.00001 0.00004 -0.00006 -0.00002 2.08712 R9 2.08380 0.00003 0.00000 0.00007 0.00007 2.08386 R10 2.08396 0.00000 0.00009 -0.00015 -0.00006 2.08390 R11 2.08702 0.00002 -0.00007 0.00015 0.00008 2.08711 R12 2.93727 0.00011 0.00005 0.00021 0.00026 2.93753 R13 2.03749 0.00000 0.00000 -0.00002 -0.00002 2.03748 R14 2.86165 0.00005 0.00003 0.00007 0.00011 2.86175 R15 2.93529 0.00000 0.00010 -0.00021 -0.00011 2.93517 R16 2.09216 0.00001 0.00001 0.00003 0.00005 2.09220 R17 2.94543 0.00004 0.00013 -0.00006 0.00008 2.94551 R18 2.72901 -0.00004 -0.00005 -0.00014 -0.00018 2.72883 R19 2.09021 -0.00001 0.00006 -0.00008 -0.00003 2.09018 R20 2.72898 -0.00001 -0.00004 -0.00013 -0.00017 2.72881 R21 2.09017 0.00000 -0.00004 0.00002 -0.00002 2.09015 R22 2.72116 0.00000 0.00007 -0.00010 -0.00003 2.72114 R23 2.72117 -0.00001 -0.00004 0.00004 0.00000 2.72117 R24 2.07524 0.00001 0.00000 0.00002 0.00002 2.07525 R25 2.07684 0.00000 -0.00003 0.00002 -0.00001 2.07683 A1 1.87203 0.00002 0.00001 0.00023 0.00024 1.87227 A2 1.90144 0.00000 0.00005 -0.00016 -0.00011 1.90133 A3 1.95859 -0.00001 -0.00001 0.00003 0.00001 1.95860 A4 1.85053 -0.00001 0.00003 -0.00011 -0.00008 1.85045 A5 1.94960 0.00001 0.00014 -0.00006 0.00008 1.94968 A6 1.92742 -0.00001 -0.00020 0.00007 -0.00014 1.92728 A7 2.00105 -0.00001 -0.00004 0.00003 -0.00001 2.00104 A8 2.07704 0.00001 0.00002 -0.00001 0.00002 2.07705 A9 2.20510 0.00000 0.00001 -0.00002 -0.00001 2.20509 A10 1.91807 0.00000 0.00000 0.00003 0.00002 1.91809 A11 1.90638 0.00001 0.00002 0.00012 0.00015 1.90653 A12 1.92603 0.00001 0.00014 -0.00012 0.00001 1.92604 A13 1.92462 -0.00001 -0.00010 0.00004 -0.00006 1.92457 A14 1.93442 -0.00001 -0.00008 0.00000 -0.00008 1.93434 A15 1.85328 0.00000 0.00003 -0.00007 -0.00004 1.85324 A16 1.93426 -0.00001 -0.00006 0.00009 0.00004 1.93430 A17 1.92469 0.00000 0.00000 -0.00011 -0.00011 1.92458 A18 1.91821 0.00000 -0.00004 -0.00002 -0.00006 1.91815 A19 1.85310 0.00000 -0.00005 0.00012 0.00007 1.85317 A20 1.92590 0.00001 0.00006 0.00006 0.00011 1.92601 A21 1.90664 0.00000 0.00010 -0.00015 -0.00005 1.90659 A22 2.20502 0.00001 -0.00003 0.00007 0.00004 2.20506 A23 2.00119 -0.00002 -0.00003 -0.00007 -0.00010 2.00109 A24 2.07698 0.00001 0.00006 0.00000 0.00006 2.07704 A25 1.87242 0.00002 0.00004 -0.00009 -0.00005 1.87237 A26 1.85022 -0.00001 0.00005 0.00011 0.00016 1.85038 A27 1.94964 0.00000 0.00002 -0.00001 0.00002 1.94966 A28 1.90140 -0.00001 0.00001 -0.00007 -0.00006 1.90134 A29 1.95850 -0.00001 -0.00001 0.00008 0.00007 1.95857 A30 1.92743 0.00001 -0.00010 -0.00003 -0.00013 1.92729 A31 1.91409 0.00002 -0.00007 0.00019 0.00012 1.91421 A32 1.94938 0.00000 0.00008 -0.00026 -0.00018 1.94920 A33 1.95554 -0.00001 -0.00002 0.00006 0.00004 1.95557 A34 1.83193 -0.00002 -0.00015 0.00007 -0.00009 1.83185 A35 1.99408 0.00000 0.00024 -0.00022 0.00002 1.99411 A36 1.81327 0.00001 -0.00009 0.00014 0.00006 1.81333 A37 1.91434 0.00001 0.00002 -0.00007 -0.00005 1.91429 A38 1.94922 -0.00001 -0.00020 0.00008 -0.00012 1.94910 A39 1.95566 -0.00001 -0.00004 0.00003 -0.00001 1.95564 A40 1.83182 0.00000 0.00003 -0.00003 0.00000 1.83182 A41 1.99393 0.00000 0.00007 0.00005 0.00011 1.99404 A42 1.81327 0.00001 0.00012 -0.00005 0.00008 1.81335 A43 1.89996 0.00003 0.00017 -0.00005 0.00012 1.90008 A44 1.90009 0.00001 0.00004 -0.00004 0.00001 1.90010 A45 1.85485 -0.00001 -0.00014 0.00000 -0.00013 1.85471 A46 1.87252 0.00001 -0.00006 0.00016 0.00010 1.87262 A47 1.91542 0.00000 0.00000 -0.00002 -0.00002 1.91540 A48 1.87265 0.00000 0.00016 -0.00013 0.00003 1.87268 A49 1.91540 0.00000 -0.00003 0.00002 -0.00001 1.91539 A50 2.02502 0.00000 0.00006 -0.00004 0.00002 2.02505 D1 1.00692 -0.00002 -0.00023 -0.00029 -0.00052 1.00640 D2 -2.13512 -0.00001 0.00013 -0.00037 -0.00024 -2.13536 D3 -0.98887 -0.00001 -0.00029 -0.00020 -0.00049 -0.98936 D4 2.15227 -0.00001 0.00007 -0.00028 -0.00021 2.15206 D5 -3.12882 0.00001 -0.00006 -0.00019 -0.00025 -3.12907 D6 0.01232 0.00001 0.00030 -0.00027 0.00003 0.01235 D7 -0.95609 0.00000 -0.00023 0.00054 0.00030 -0.95578 D8 1.15746 0.00000 -0.00034 0.00068 0.00034 1.15780 D9 -3.09458 0.00001 -0.00021 0.00060 0.00038 -3.09420 D10 1.07361 0.00000 -0.00016 0.00041 0.00025 1.07386 D11 -3.09603 0.00000 -0.00026 0.00055 0.00029 -3.09574 D12 -1.06489 0.00001 -0.00014 0.00047 0.00033 -1.06456 D13 -3.10907 -0.00001 -0.00031 0.00038 0.00008 -3.10899 D14 -0.99552 -0.00001 -0.00041 0.00053 0.00012 -0.99541 D15 1.03562 0.00000 -0.00029 0.00044 0.00016 1.03578 D16 0.93838 0.00001 -0.00018 0.00017 -0.00002 0.93837 D17 -1.08488 0.00002 -0.00012 0.00021 0.00009 -1.08479 D18 -3.11109 0.00002 -0.00011 0.00019 0.00008 -3.11100 D19 -1.07136 0.00000 -0.00023 0.00003 -0.00020 -1.07156 D20 -3.09462 0.00000 -0.00016 0.00007 -0.00009 -3.09471 D21 1.16236 0.00001 -0.00016 0.00006 -0.00010 1.16226 D22 3.09697 0.00000 -0.00030 0.00013 -0.00017 3.09680 D23 1.07370 0.00000 -0.00023 0.00017 -0.00006 1.07364 D24 -0.95250 0.00000 -0.00023 0.00016 -0.00007 -0.95257 D25 3.14133 0.00000 0.00029 -0.00021 0.00009 3.14142 D26 -0.00056 0.00001 0.00041 0.00017 0.00058 0.00001 D27 0.00023 -0.00001 -0.00010 -0.00012 -0.00022 0.00001 D28 3.14152 0.00000 0.00002 0.00025 0.00027 -3.14139 D29 -2.13279 0.00000 0.00033 -0.00075 -0.00041 -2.13320 D30 2.10357 0.00000 0.00043 -0.00089 -0.00046 2.10311 D31 0.00056 0.00000 0.00034 -0.00062 -0.00028 0.00028 D32 2.04785 -0.00001 0.00037 -0.00094 -0.00057 2.04727 D33 0.00102 -0.00001 0.00047 -0.00109 -0.00062 0.00040 D34 -2.10199 -0.00001 0.00038 -0.00082 -0.00045 -2.10243 D35 0.00074 0.00000 0.00045 -0.00088 -0.00044 0.00030 D36 -2.04609 0.00001 0.00054 -0.00103 -0.00048 -2.04657 D37 2.13409 0.00000 0.00045 -0.00076 -0.00031 2.13378 D38 0.95501 0.00001 -0.00014 0.00048 0.00034 0.95535 D39 -1.07467 0.00002 -0.00020 0.00055 0.00036 -1.07431 D40 3.10817 0.00001 -0.00012 0.00053 0.00041 3.10858 D41 3.09332 0.00000 -0.00021 0.00063 0.00042 3.09374 D42 1.06364 0.00001 -0.00026 0.00070 0.00044 1.06408 D43 -1.03671 0.00000 -0.00018 0.00067 0.00049 -1.03621 D44 -1.15887 0.00001 -0.00018 0.00072 0.00055 -1.15832 D45 3.09464 0.00002 -0.00023 0.00079 0.00056 3.09520 D46 0.99429 0.00001 -0.00015 0.00076 0.00062 0.99491 D47 -1.00580 -0.00001 -0.00030 -0.00020 -0.00050 -1.00630 D48 0.98981 -0.00002 -0.00022 -0.00015 -0.00037 0.98944 D49 3.12968 -0.00002 -0.00035 -0.00018 -0.00054 3.12915 D50 2.13552 0.00000 -0.00020 0.00015 -0.00005 2.13547 D51 -2.15206 -0.00001 -0.00012 0.00020 0.00008 -2.15198 D52 -0.01219 -0.00001 -0.00025 0.00016 -0.00008 -0.01227 D53 1.07173 0.00000 -0.00019 -0.00004 -0.00023 1.07149 D54 3.09506 -0.00001 -0.00037 0.00000 -0.00037 3.09469 D55 -1.16190 0.00000 -0.00044 0.00005 -0.00039 -1.16229 D56 -0.93828 -0.00001 -0.00026 0.00003 -0.00023 -0.93851 D57 1.08505 -0.00002 -0.00044 0.00008 -0.00037 1.08469 D58 3.11128 -0.00002 -0.00051 0.00013 -0.00039 3.11089 D59 -3.09673 0.00000 -0.00019 0.00000 -0.00019 -3.09692 D60 -1.07340 -0.00001 -0.00037 0.00005 -0.00033 -1.07372 D61 0.95283 0.00000 -0.00044 0.00010 -0.00035 0.95248 D62 -0.00018 0.00000 0.00037 -0.00011 0.00026 0.00009 D63 2.09618 -0.00001 0.00016 -0.00007 0.00009 2.09627 D64 -2.21247 0.00001 0.00036 -0.00012 0.00024 -2.21223 D65 -2.09665 0.00001 0.00040 0.00006 0.00046 -2.09619 D66 -0.00029 0.00000 0.00019 0.00010 0.00029 0.00000 D67 1.97424 0.00001 0.00039 0.00005 0.00044 1.97468 D68 2.21186 0.00000 0.00048 -0.00005 0.00043 2.21229 D69 -1.97497 -0.00001 0.00027 -0.00001 0.00026 -1.97471 D70 -0.00043 0.00001 0.00047 -0.00006 0.00041 -0.00002 D71 -1.81279 -0.00001 0.00003 -0.00015 -0.00011 -1.81291 D72 0.26008 0.00000 -0.00010 -0.00001 -0.00011 0.25997 D73 2.35920 0.00000 0.00007 -0.00017 -0.00010 2.35910 D74 1.81342 0.00001 -0.00028 -0.00020 -0.00048 1.81294 D75 -0.25961 0.00000 -0.00022 -0.00014 -0.00035 -0.25996 D76 -2.35851 -0.00001 -0.00036 -0.00015 -0.00052 -2.35902 D77 -0.42668 0.00000 -0.00002 -0.00006 -0.00008 -0.42676 D78 -2.42566 0.00000 -0.00011 0.00001 -0.00010 -2.42576 D79 1.64329 -0.00001 -0.00014 -0.00005 -0.00018 1.64311 D80 0.42651 -0.00001 0.00012 0.00014 0.00026 0.42677 D81 2.42540 0.00000 0.00006 0.00027 0.00032 2.42572 D82 -1.64348 0.00000 0.00022 0.00015 0.00037 -1.64311 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001526 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-1.689862D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5543 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.5534 -DE/DX = -0.0001 ! ! R4 R(1,19) 1.1071 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3412 -DE/DX = 0.0001 ! ! R6 R(2,10) 1.0782 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5465 -DE/DX = 0.0 ! ! R8 R(3,6) 1.1045 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1027 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1028 -DE/DX = 0.0 ! ! R11 R(4,9) 1.1044 -DE/DX = 0.0 ! ! R12 R(4,12) 1.5543 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0782 -DE/DX = 0.0 ! ! R14 R(5,12) 1.5143 -DE/DX = 0.0 ! ! R15 R(12,13) 1.5533 -DE/DX = 0.0 ! ! R16 R(12,18) 1.1071 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5587 -DE/DX = 0.0 ! ! R18 R(13,15) 1.4441 -DE/DX = 0.0 ! ! R19 R(13,21) 1.1061 -DE/DX = 0.0 ! ! R20 R(14,16) 1.4441 -DE/DX = 0.0 ! ! R21 R(14,20) 1.1061 -DE/DX = 0.0 ! ! R22 R(15,17) 1.44 -DE/DX = 0.0 ! ! R23 R(16,17) 1.44 -DE/DX = 0.0 ! ! R24 R(17,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(17,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.2597 -DE/DX = 0.0 ! ! A2 A(2,1,14) 108.9446 -DE/DX = 0.0 ! ! A3 A(2,1,19) 112.2188 -DE/DX = 0.0 ! ! A4 A(3,1,14) 106.0273 -DE/DX = 0.0 ! ! A5 A(3,1,19) 111.7037 -DE/DX = 0.0 ! ! A6 A(14,1,19) 110.4331 -DE/DX = 0.0 ! ! A7 A(1,2,5) 114.6518 -DE/DX = 0.0 ! ! A8 A(1,2,10) 119.0054 -DE/DX = 0.0 ! ! A9 A(5,2,10) 126.3428 -DE/DX = 0.0 ! ! A10 A(1,3,4) 109.8973 -DE/DX = 0.0 ! ! A11 A(1,3,6) 109.2276 -DE/DX = 0.0 ! ! A12 A(1,3,7) 110.3531 -DE/DX = 0.0 ! ! A13 A(4,3,6) 110.2728 -DE/DX = 0.0 ! ! A14 A(4,3,7) 110.8339 -DE/DX = 0.0 ! ! A15 A(6,3,7) 106.1854 -DE/DX = 0.0 ! ! A16 A(3,4,8) 110.8251 -DE/DX = 0.0 ! ! A17 A(3,4,9) 110.2767 -DE/DX = 0.0 ! ! A18 A(3,4,12) 109.9051 -DE/DX = 0.0 ! ! A19 A(8,4,9) 106.1748 -DE/DX = 0.0 ! ! A20 A(8,4,12) 110.3457 -DE/DX = 0.0 ! ! A21 A(9,4,12) 109.2426 -DE/DX = 0.0 ! ! A22 A(2,5,11) 126.3382 -DE/DX = 0.0 ! ! A23 A(2,5,12) 114.6595 -DE/DX = 0.0 ! ! A24 A(11,5,12) 119.0023 -DE/DX = 0.0 ! ! A25 A(4,12,5) 107.2817 -DE/DX = 0.0 ! ! A26 A(4,12,13) 106.0096 -DE/DX = 0.0 ! ! A27 A(4,12,18) 111.7061 -DE/DX = 0.0 ! ! A28 A(5,12,13) 108.9423 -DE/DX = 0.0 ! ! A29 A(5,12,18) 112.2137 -DE/DX = 0.0 ! ! A30 A(13,12,18) 110.4335 -DE/DX = 0.0 ! ! A31 A(12,13,14) 109.669 -DE/DX = 0.0 ! ! A32 A(12,13,15) 111.691 -DE/DX = 0.0 ! ! A33 A(12,13,21) 112.044 -DE/DX = 0.0 ! ! A34 A(14,13,15) 104.9621 -DE/DX = 0.0 ! ! A35 A(14,13,21) 114.2525 -DE/DX = 0.0 ! ! A36 A(15,13,21) 103.8928 -DE/DX = 0.0 ! ! A37 A(1,14,13) 109.6837 -DE/DX = 0.0 ! ! A38 A(1,14,16) 111.682 -DE/DX = 0.0 ! ! A39 A(1,14,20) 112.0509 -DE/DX = 0.0 ! ! A40 A(13,14,16) 104.9558 -DE/DX = 0.0 ! ! A41 A(13,14,20) 114.2437 -DE/DX = 0.0 ! ! A42 A(16,14,20) 103.8929 -DE/DX = 0.0 ! ! A43 A(13,15,17) 108.8596 -DE/DX = 0.0 ! ! A44 A(14,16,17) 108.8671 -DE/DX = 0.0 ! ! A45 A(15,17,16) 106.275 -DE/DX = 0.0 ! ! A46 A(15,17,22) 107.2876 -DE/DX = 0.0 ! ! A47 A(15,17,23) 109.7456 -DE/DX = 0.0 ! ! A48 A(16,17,22) 107.295 -DE/DX = 0.0 ! ! A49 A(16,17,23) 109.7443 -DE/DX = 0.0 ! ! A50 A(22,17,23) 116.0252 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 57.6924 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) -122.3336 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -56.658 -DE/DX = 0.0 ! ! D4 D(14,1,2,10) 123.316 -DE/DX = 0.0 ! ! D5 D(19,1,2,5) -179.2681 -DE/DX = 0.0 ! ! D6 D(19,1,2,10) 0.7059 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) -54.7797 -DE/DX = 0.0 ! ! D8 D(2,1,3,6) 66.3177 -DE/DX = 0.0 ! ! D9 D(2,1,3,7) -177.3065 -DE/DX = 0.0 ! ! D10 D(14,1,3,4) 61.5132 -DE/DX = 0.0 ! ! D11 D(14,1,3,6) -177.3894 -DE/DX = 0.0 ! ! D12 D(14,1,3,7) -61.0136 -DE/DX = 0.0 ! ! D13 D(19,1,3,4) -178.1366 -DE/DX = 0.0 ! ! D14 D(19,1,3,6) -57.0392 -DE/DX = 0.0 ! ! D15 D(19,1,3,7) 59.3366 -DE/DX = 0.0 ! ! D16 D(2,1,14,13) 53.7654 -DE/DX = 0.0 ! ! D17 D(2,1,14,16) -62.1592 -DE/DX = 0.0 ! ! D18 D(2,1,14,20) -178.252 -DE/DX = 0.0 ! ! D19 D(3,1,14,13) -61.3842 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) -177.3087 -DE/DX = 0.0 ! ! D21 D(3,1,14,20) 66.5984 -DE/DX = 0.0 ! ! D22 D(19,1,14,13) 177.4432 -DE/DX = 0.0 ! ! D23 D(19,1,14,16) 61.5187 -DE/DX = 0.0 ! ! D24 D(19,1,14,20) -54.5742 -DE/DX = 0.0 ! ! D25 D(1,2,5,11) 179.985 -DE/DX = 0.0 ! ! D26 D(1,2,5,12) -0.0324 -DE/DX = 0.0 ! ! D27 D(10,2,5,11) 0.0132 -DE/DX = 0.0 ! ! D28 D(10,2,5,12) -180.0041 -DE/DX = 0.0 ! ! D29 D(1,3,4,8) -122.1997 -DE/DX = 0.0 ! ! D30 D(1,3,4,9) 120.5258 -DE/DX = 0.0 ! ! D31 D(1,3,4,12) 0.0323 -DE/DX = 0.0 ! ! D32 D(6,3,4,8) 117.333 -DE/DX = 0.0 ! ! D33 D(6,3,4,9) 0.0584 -DE/DX = 0.0 ! ! D34 D(6,3,4,12) -120.4351 -DE/DX = 0.0 ! ! D35 D(7,3,4,8) 0.0423 -DE/DX = 0.0 ! ! D36 D(7,3,4,9) -117.2322 -DE/DX = 0.0 ! ! D37 D(7,3,4,12) 122.2743 -DE/DX = 0.0 ! ! D38 D(3,4,12,5) 54.7182 -DE/DX = 0.0 ! ! D39 D(3,4,12,13) -61.5739 -DE/DX = 0.0 ! ! D40 D(3,4,12,18) 178.0852 -DE/DX = 0.0 ! ! D41 D(8,4,12,5) 177.2342 -DE/DX = 0.0 ! ! D42 D(8,4,12,13) 60.9421 -DE/DX = 0.0 ! ! D43 D(8,4,12,18) -59.3988 -DE/DX = 0.0 ! ! D44 D(9,4,12,5) -66.3983 -DE/DX = 0.0 ! ! D45 D(9,4,12,13) 177.3095 -DE/DX = 0.0 ! ! D46 D(9,4,12,18) 56.9686 -DE/DX = 0.0 ! ! D47 D(2,5,12,4) -57.628 -DE/DX = 0.0 ! ! D48 D(2,5,12,13) 56.712 -DE/DX = 0.0 ! ! D49 D(2,5,12,18) 179.3177 -DE/DX = 0.0 ! ! D50 D(11,5,12,4) 122.356 -DE/DX = 0.0 ! ! D51 D(11,5,12,13) -123.304 -DE/DX = 0.0 ! ! D52 D(11,5,12,18) -0.6983 -DE/DX = 0.0 ! ! D53 D(4,12,13,14) 61.4054 -DE/DX = 0.0 ! ! D54 D(4,12,13,15) 177.3339 -DE/DX = 0.0 ! ! D55 D(4,12,13,21) -66.5719 -DE/DX = 0.0 ! ! D56 D(5,12,13,14) -53.7595 -DE/DX = 0.0 ! ! D57 D(5,12,13,15) 62.169 -DE/DX = 0.0 ! ! D58 D(5,12,13,21) 178.2632 -DE/DX = 0.0 ! ! D59 D(18,12,13,14) -177.4297 -DE/DX = 0.0 ! ! D60 D(18,12,13,15) -61.5011 -DE/DX = 0.0 ! ! D61 D(18,12,13,21) 54.593 -DE/DX = 0.0 ! ! D62 D(12,13,14,1) -0.0101 -DE/DX = 0.0 ! ! D63 D(12,13,14,16) 120.1024 -DE/DX = 0.0 ! ! D64 D(12,13,14,20) -126.765 -DE/DX = 0.0 ! ! D65 D(15,13,14,1) -120.1292 -DE/DX = 0.0 ! ! D66 D(15,13,14,16) -0.0167 -DE/DX = 0.0 ! ! D67 D(15,13,14,20) 113.1159 -DE/DX = 0.0 ! ! D68 D(21,13,14,1) 126.7303 -DE/DX = 0.0 ! ! D69 D(21,13,14,16) -113.1572 -DE/DX = 0.0 ! ! D70 D(21,13,14,20) -0.0246 -DE/DX = 0.0 ! ! D71 D(12,13,15,17) -103.8654 -DE/DX = 0.0 ! ! D72 D(14,13,15,17) 14.9015 -DE/DX = 0.0 ! ! D73 D(21,13,15,17) 135.1722 -DE/DX = 0.0 ! ! D74 D(1,14,16,17) 103.9015 -DE/DX = 0.0 ! ! D75 D(13,14,16,17) -14.8744 -DE/DX = 0.0 ! ! D76 D(20,14,16,17) -135.1324 -DE/DX = 0.0 ! ! D77 D(13,15,17,16) -24.447 -DE/DX = 0.0 ! ! D78 D(13,15,17,22) -138.98 -DE/DX = 0.0 ! ! D79 D(13,15,17,23) 94.1538 -DE/DX = 0.0 ! ! D80 D(14,16,17,15) 24.4373 -DE/DX = 0.0 ! ! D81 D(14,16,17,22) 138.9652 -DE/DX = 0.0 ! ! D82 D(14,16,17,23) -94.1644 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.433849 1.251210 0.560908 2 6 0 -2.420964 0.406123 1.304605 3 6 0 -4.570978 0.301367 0.091264 4 6 0 -3.976150 -0.865160 -0.731606 5 6 0 -1.904792 -0.605553 0.591141 6 1 0 -5.107681 -0.088021 0.974537 7 1 0 -5.316297 0.858565 -0.500324 8 1 0 -4.419362 -0.899016 -1.740838 9 1 0 -4.219313 -1.831903 -0.256218 10 1 0 -2.180795 0.655692 2.325622 11 1 0 -1.172967 -1.319956 0.932558 12 6 0 -2.431966 -0.713945 -0.824308 13 6 0 -2.176539 0.629062 -1.561727 14 6 0 -2.775941 1.805018 -0.732720 15 8 0 -0.766267 0.923674 -1.660965 16 8 0 -1.652285 2.661914 -0.435083 17 6 0 -0.434063 1.939996 -0.696463 18 1 0 -1.970924 -1.553526 -1.379524 19 1 0 -3.823620 2.080735 1.181919 20 1 0 -3.464085 2.457544 -1.301979 21 1 0 -2.515611 0.595881 -2.614040 22 1 0 0.260634 2.637357 -1.183347 23 1 0 -0.075142 1.469753 0.229758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514330 0.000000 3 C 1.554293 2.470978 0.000000 4 C 2.538445 2.860230 1.546519 0.000000 5 C 2.405514 1.341249 2.860232 2.471352 0.000000 6 H 2.183195 2.751650 1.104466 2.189802 3.267007 7 H 2.196358 3.441718 1.102699 2.195613 3.869535 8 H 3.300415 3.869329 2.195565 1.102784 3.441992 9 H 3.284849 3.267872 2.189807 1.104406 2.752991 10 H 2.244772 1.078166 3.291029 3.857840 2.162253 11 H 3.443923 2.162235 3.857841 3.291521 1.078195 12 C 2.604693 2.405606 2.538602 1.554337 1.514317 13 C 2.544303 2.885360 2.927985 2.482015 2.496590 14 C 1.553390 2.496720 2.482352 2.927516 2.884850 15 O 3.487118 3.435183 4.234784 3.790380 2.950721 16 O 2.481140 2.950589 3.790513 4.234209 3.434128 17 C 3.324774 3.210111 4.518814 4.518464 3.209483 18 H 3.711060 3.353700 3.516266 2.216884 2.187818 19 H 1.107108 2.187881 2.216804 3.516126 3.353664 20 H 2.219572 3.477170 2.795610 3.409970 3.924010 21 H 3.369408 3.924378 3.410269 2.794883 3.477028 22 H 4.314283 4.284773 5.515973 5.515618 4.284197 23 H 3.382061 2.790964 4.647240 4.646924 2.790181 6 7 8 9 10 6 H 0.000000 7 H 1.764868 0.000000 8 H 2.916292 2.330764 0.000000 9 H 2.311943 2.915747 1.764765 0.000000 10 H 3.308353 4.225931 4.895344 4.124267 0.000000 11 H 4.123276 4.895537 4.226501 3.309909 2.619071 12 C 3.284368 3.301078 2.196365 2.183383 3.443987 13 C 3.941882 3.322248 2.719808 3.454508 3.887442 14 C 3.454755 2.720880 3.320983 3.941772 3.320934 15 O 5.178539 4.696179 4.083341 4.635735 4.238582 16 O 4.635616 4.084276 4.694884 5.178418 3.453367 17 C 5.361697 5.004415 5.003330 5.361823 3.719342 18 H 4.186711 4.216953 2.560035 2.528747 4.318888 19 H 2.528897 2.559633 4.216199 4.187307 2.457168 20 H 3.789964 2.574893 3.517335 4.479211 4.248881 21 H 4.479333 3.518613 2.573220 3.788938 4.951357 22 H 6.395542 5.893453 5.892291 6.395606 4.711734 23 H 5.320508 5.326938 5.326026 5.320832 3.080441 11 12 13 14 15 11 H 0.000000 12 C 2.244750 0.000000 13 C 3.320735 1.553286 0.000000 14 C 3.886918 2.543989 1.558655 0.000000 15 O 3.453352 2.481198 1.444130 2.382686 0.000000 16 O 4.237391 3.486521 2.382573 1.444113 2.304190 17 C 3.718464 3.324359 2.345944 2.346045 1.439977 18 H 2.457033 1.107123 2.199811 3.513719 2.768922 19 H 4.318893 3.711049 3.513947 2.199885 4.332227 20 H 4.950947 3.369241 2.251353 1.106069 3.124076 21 H 4.248703 2.219410 1.106089 2.251476 2.018912 22 H 4.710902 4.313958 3.180603 3.180667 2.054107 23 H 3.079224 3.381451 2.886528 2.886708 2.085830 16 17 18 19 20 16 O 0.000000 17 C 1.439983 0.000000 18 H 4.331678 3.877268 0.000000 19 H 2.768964 3.877786 4.816775 0.000000 20 H 2.018884 3.132976 4.280681 2.537912 0.000000 21 H 3.124368 3.133144 2.537847 4.280769 2.467163 22 H 2.054206 1.098169 4.752036 4.752415 3.730944 23 H 2.085820 1.099017 3.914587 3.915482 3.847971 21 22 23 21 H 0.000000 22 H 3.731226 0.000000 23 H 3.847951 1.863575 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 0.724412 1.302334 -0.098200 2 6 0 0.601645 0.671448 -1.469370 3 6 0 2.040363 0.772616 0.537016 4 6 0 2.039703 -0.773903 0.536589 5 6 0 0.600876 -0.669801 -1.470031 6 1 0 2.901824 1.155095 -0.038693 7 1 0 2.156730 1.164470 1.561152 8 1 0 2.154993 -1.166293 1.560733 9 1 0 2.901355 -1.156848 -0.038408 10 1 0 0.524346 1.310855 -2.334023 11 1 0 0.523039 -1.308215 -2.335406 12 6 0 0.723687 -1.302359 -0.099649 13 6 0 -0.428074 -0.779704 0.802004 14 6 0 -0.427718 0.778951 0.802736 15 8 0 -1.723229 -1.152010 0.282898 16 8 0 -1.722574 1.152180 0.283594 17 6 0 -2.325646 0.000440 -0.335558 18 1 0 0.706670 -2.408374 -0.146128 19 1 0 0.707830 2.408400 -0.143269 20 1 0 -0.405084 1.232645 1.811219 21 1 0 -0.405216 -1.234518 1.810000 22 1 0 -3.388613 0.000574 -0.059743 23 1 0 -2.106930 0.000716 -1.412592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269903 1.1689244 1.0615227 ********************************************************************** 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 -- -1.16106 -1.10577 -1.04410 -0.96526 -0.96065 Alpha occ. eigenvalues -- -0.95220 -0.85739 -0.80246 -0.77613 -0.76454 Alpha occ. eigenvalues -- -0.66413 -0.63922 -0.63775 -0.61715 -0.58690 Alpha occ. eigenvalues -- -0.55832 -0.53873 -0.51922 -0.51502 -0.50931 Alpha occ. eigenvalues -- -0.48822 -0.48549 -0.47211 -0.46958 -0.44221 Alpha occ. eigenvalues -- -0.41846 -0.41595 -0.38071 -0.37894 -0.35036 Alpha virt. eigenvalues -- 0.03701 0.06160 0.08178 0.11363 0.12286 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13585 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15501 0.16498 0.17157 0.19035 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20030 0.20334 0.20883 0.20981 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22495 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122505 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159101 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271160 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271158 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.159145 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858598 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867843 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867846 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858619 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854591 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854592 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122523 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.899196 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.899138 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.483748 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.483793 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.773317 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858968 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.858974 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862672 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862652 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865805 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884057 Mulliken charges: 1 1 C -0.122505 2 C -0.159101 3 C -0.271160 4 C -0.271158 5 C -0.159145 6 H 0.141402 7 H 0.132157 8 H 0.132154 9 H 0.141381 10 H 0.145409 11 H 0.145408 12 C -0.122523 13 C 0.100804 14 C 0.100862 15 O -0.483748 16 O -0.483793 17 C 0.226683 18 H 0.141032 19 H 0.141026 20 H 0.137328 21 H 0.137348 22 H 0.134195 23 H 0.115943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018522 2 C -0.013692 3 C 0.002399 4 C 0.002378 5 C -0.013738 12 C 0.018509 13 C 0.238152 14 C 0.238190 15 O -0.483748 16 O -0.483793 17 C 0.476821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2778 Y= -0.0007 Z= 0.0402 Tot= 2.2781 N-N= 3.880192701218D+02 E-N=-6.996356392663D+02 KE=-3.767630878713D+01 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RPM6|ZDO|C9H12O2|YF2715|15-Dec-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-3.4338493825,1.251209848,0.5609079223|C,-2.420963 5034,0.4061226943,1.3046047666|C,-4.5709776306,0.3013673774,0.09126387 85|C,-3.9761497852,-0.8651602361,-0.7316058478|C,-1.9047919497,-0.6055 525568,0.5911412761|H,-5.107681354,-0.0880205359,0.9745366281|H,-5.316 2968277,0.8585651788,-0.500323529|H,-4.4193618787,-0.8990155146,-1.740 8381605|H,-4.219312669,-1.8319026234,-0.256218057|H,-2.1807953862,0.65 56920098,2.3256218726|H,-1.1729674529,-1.3199561525,0.9325575564|C,-2. 4319662202,-0.7139453209,-0.8243076306|C,-2.1765388436,0.6290620839,-1 .5617266956|C,-2.7759410547,1.8050176362,-0.7327200029|O,-0.7662671229 ,0.9236738619,-1.6609646418|O,-1.6522849673,2.6619144511,-0.4350834091 |C,-0.434063135,1.9399958593,-0.6964625204|H,-1.9709241383,-1.55352622 06,-1.379523592|H,-3.8236201033,2.0807348298,1.1819193113|H,-3.4640851 101,2.4575438732,-1.3019785496|H,-2.5156112773,0.5958809711,-2.6140395 265|H,0.2606343858,2.6373572716,-1.1833470226|H,-0.0751422332,1.469752 6645,0.2297582534||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140572|RM SD=6.284e-009|RMSF=3.730e-005|Dipole=-0.7078017,-0.5084381,0.2093544|P G=C01 [X(C9H12O2)]||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 21:33:18 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.4338493825,1.251209848,0.5609079223 C,0,-2.4209635034,0.4061226943,1.3046047666 C,0,-4.5709776306,0.3013673774,0.0912638785 C,0,-3.9761497852,-0.8651602361,-0.7316058478 C,0,-1.9047919497,-0.6055525568,0.5911412761 H,0,-5.107681354,-0.0880205359,0.9745366281 H,0,-5.3162968277,0.8585651788,-0.500323529 H,0,-4.4193618787,-0.8990155146,-1.7408381605 H,0,-4.219312669,-1.8319026234,-0.256218057 H,0,-2.1807953862,0.6556920098,2.3256218726 H,0,-1.1729674529,-1.3199561525,0.9325575564 C,0,-2.4319662202,-0.7139453209,-0.8243076306 C,0,-2.1765388436,0.6290620839,-1.5617266956 C,0,-2.7759410547,1.8050176362,-0.7327200029 O,0,-0.7662671229,0.9236738619,-1.6609646418 O,0,-1.6522849673,2.6619144511,-0.4350834091 C,0,-0.434063135,1.9399958593,-0.6964625204 H,0,-1.9709241383,-1.5535262206,-1.379523592 H,0,-3.8236201033,2.0807348298,1.1819193113 H,0,-3.4640851101,2.4575438732,-1.3019785496 H,0,-2.5156112773,0.5958809711,-2.6140395265 H,0,0.2606343858,2.6373572716,-1.1833470226 H,0,-0.0751422332,1.4697526645,0.2297582534 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5543 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5534 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.1071 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3412 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0782 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5465 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.1045 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1027 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.1028 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.1044 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.5543 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0782 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.5143 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.5533 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.1071 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.5587 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.4441 calculate D2E/DX2 analytically ! ! R19 R(13,21) 1.1061 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.4441 calculate D2E/DX2 analytically ! ! R21 R(14,20) 1.1061 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.44 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.44 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.2597 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 108.9446 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 112.2188 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 106.0273 calculate D2E/DX2 analytically ! ! A5 A(3,1,19) 111.7037 calculate D2E/DX2 analytically ! ! A6 A(14,1,19) 110.4331 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 114.6518 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 119.0054 calculate D2E/DX2 analytically ! ! A9 A(5,2,10) 126.3428 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 109.8973 calculate D2E/DX2 analytically ! ! A11 A(1,3,6) 109.2276 calculate D2E/DX2 analytically ! ! A12 A(1,3,7) 110.3531 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 110.2728 calculate D2E/DX2 analytically ! ! A14 A(4,3,7) 110.8339 calculate D2E/DX2 analytically ! ! A15 A(6,3,7) 106.1854 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 110.8251 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 110.2767 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 109.9051 calculate D2E/DX2 analytically ! ! A19 A(8,4,9) 106.1748 calculate D2E/DX2 analytically ! ! A20 A(8,4,12) 110.3457 calculate D2E/DX2 analytically ! ! A21 A(9,4,12) 109.2426 calculate D2E/DX2 analytically ! ! A22 A(2,5,11) 126.3382 calculate D2E/DX2 analytically ! ! A23 A(2,5,12) 114.6595 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 119.0023 calculate D2E/DX2 analytically ! ! A25 A(4,12,5) 107.2817 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 106.0096 calculate D2E/DX2 analytically ! ! A27 A(4,12,18) 111.7061 calculate D2E/DX2 analytically ! ! A28 A(5,12,13) 108.9423 calculate D2E/DX2 analytically ! ! A29 A(5,12,18) 112.2137 calculate D2E/DX2 analytically ! ! A30 A(13,12,18) 110.4335 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 109.669 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 111.691 calculate D2E/DX2 analytically ! ! A33 A(12,13,21) 112.044 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 104.9621 calculate D2E/DX2 analytically ! ! A35 A(14,13,21) 114.2525 calculate D2E/DX2 analytically ! ! A36 A(15,13,21) 103.8928 calculate D2E/DX2 analytically ! ! A37 A(1,14,13) 109.6837 calculate D2E/DX2 analytically ! ! A38 A(1,14,16) 111.682 calculate D2E/DX2 analytically ! ! A39 A(1,14,20) 112.0509 calculate D2E/DX2 analytically ! ! A40 A(13,14,16) 104.9558 calculate D2E/DX2 analytically ! ! A41 A(13,14,20) 114.2437 calculate D2E/DX2 analytically ! ! A42 A(16,14,20) 103.8929 calculate D2E/DX2 analytically ! ! A43 A(13,15,17) 108.8596 calculate D2E/DX2 analytically ! ! A44 A(14,16,17) 108.8671 calculate D2E/DX2 analytically ! ! A45 A(15,17,16) 106.275 calculate D2E/DX2 analytically ! ! A46 A(15,17,22) 107.2876 calculate D2E/DX2 analytically ! ! A47 A(15,17,23) 109.7456 calculate D2E/DX2 analytically ! ! A48 A(16,17,22) 107.295 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 109.7443 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 116.0252 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 57.6924 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) -122.3336 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) -56.658 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,10) 123.316 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,5) -179.2681 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,10) 0.7059 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) -54.7797 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,6) 66.3177 calculate D2E/DX2 analytically ! ! D9 D(2,1,3,7) -177.3065 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,4) 61.5132 calculate D2E/DX2 analytically ! ! D11 D(14,1,3,6) -177.3894 calculate D2E/DX2 analytically ! ! D12 D(14,1,3,7) -61.0136 calculate D2E/DX2 analytically ! ! D13 D(19,1,3,4) -178.1366 calculate D2E/DX2 analytically ! ! D14 D(19,1,3,6) -57.0392 calculate D2E/DX2 analytically ! ! D15 D(19,1,3,7) 59.3366 calculate D2E/DX2 analytically ! ! D16 D(2,1,14,13) 53.7654 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,16) -62.1592 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,20) -178.252 calculate D2E/DX2 analytically ! ! D19 D(3,1,14,13) -61.3842 calculate D2E/DX2 analytically ! ! D20 D(3,1,14,16) -177.3087 calculate D2E/DX2 analytically ! ! D21 D(3,1,14,20) 66.5984 calculate D2E/DX2 analytically ! ! D22 D(19,1,14,13) 177.4432 calculate D2E/DX2 analytically ! ! D23 D(19,1,14,16) 61.5187 calculate D2E/DX2 analytically ! ! D24 D(19,1,14,20) -54.5742 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,11) 179.985 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,12) -0.0324 calculate D2E/DX2 analytically ! ! D27 D(10,2,5,11) 0.0132 calculate D2E/DX2 analytically ! ! D28 D(10,2,5,12) 179.9959 calculate D2E/DX2 analytically ! ! D29 D(1,3,4,8) -122.1997 calculate D2E/DX2 analytically ! ! D30 D(1,3,4,9) 120.5258 calculate D2E/DX2 analytically ! ! D31 D(1,3,4,12) 0.0323 calculate D2E/DX2 analytically ! ! D32 D(6,3,4,8) 117.333 calculate D2E/DX2 analytically ! ! D33 D(6,3,4,9) 0.0584 calculate D2E/DX2 analytically ! ! D34 D(6,3,4,12) -120.4351 calculate D2E/DX2 analytically ! ! D35 D(7,3,4,8) 0.0423 calculate D2E/DX2 analytically ! ! D36 D(7,3,4,9) -117.2322 calculate D2E/DX2 analytically ! ! D37 D(7,3,4,12) 122.2743 calculate D2E/DX2 analytically ! ! D38 D(3,4,12,5) 54.7182 calculate D2E/DX2 analytically ! ! D39 D(3,4,12,13) -61.5739 calculate D2E/DX2 analytically ! ! D40 D(3,4,12,18) 178.0852 calculate D2E/DX2 analytically ! ! D41 D(8,4,12,5) 177.2342 calculate D2E/DX2 analytically ! ! D42 D(8,4,12,13) 60.9421 calculate D2E/DX2 analytically ! ! D43 D(8,4,12,18) -59.3988 calculate D2E/DX2 analytically ! ! D44 D(9,4,12,5) -66.3983 calculate D2E/DX2 analytically ! ! D45 D(9,4,12,13) 177.3095 calculate D2E/DX2 analytically ! ! D46 D(9,4,12,18) 56.9686 calculate D2E/DX2 analytically ! ! D47 D(2,5,12,4) -57.628 calculate D2E/DX2 analytically ! ! D48 D(2,5,12,13) 56.712 calculate D2E/DX2 analytically ! ! D49 D(2,5,12,18) 179.3177 calculate D2E/DX2 analytically ! ! D50 D(11,5,12,4) 122.356 calculate D2E/DX2 analytically ! ! D51 D(11,5,12,13) -123.304 calculate D2E/DX2 analytically ! ! D52 D(11,5,12,18) -0.6983 calculate D2E/DX2 analytically ! ! D53 D(4,12,13,14) 61.4054 calculate D2E/DX2 analytically ! ! D54 D(4,12,13,15) 177.3339 calculate D2E/DX2 analytically ! ! D55 D(4,12,13,21) -66.5719 calculate D2E/DX2 analytically ! ! D56 D(5,12,13,14) -53.7595 calculate D2E/DX2 analytically ! ! D57 D(5,12,13,15) 62.169 calculate D2E/DX2 analytically ! ! D58 D(5,12,13,21) 178.2632 calculate D2E/DX2 analytically ! ! D59 D(18,12,13,14) -177.4297 calculate D2E/DX2 analytically ! ! D60 D(18,12,13,15) -61.5011 calculate D2E/DX2 analytically ! ! D61 D(18,12,13,21) 54.593 calculate D2E/DX2 analytically ! ! D62 D(12,13,14,1) -0.0101 calculate D2E/DX2 analytically ! ! D63 D(12,13,14,16) 120.1024 calculate D2E/DX2 analytically ! ! D64 D(12,13,14,20) -126.765 calculate D2E/DX2 analytically ! ! D65 D(15,13,14,1) -120.1292 calculate D2E/DX2 analytically ! ! D66 D(15,13,14,16) -0.0167 calculate D2E/DX2 analytically ! ! D67 D(15,13,14,20) 113.1159 calculate D2E/DX2 analytically ! ! D68 D(21,13,14,1) 126.7303 calculate D2E/DX2 analytically ! ! D69 D(21,13,14,16) -113.1572 calculate D2E/DX2 analytically ! ! D70 D(21,13,14,20) -0.0246 calculate D2E/DX2 analytically ! ! D71 D(12,13,15,17) -103.8654 calculate D2E/DX2 analytically ! ! D72 D(14,13,15,17) 14.9015 calculate D2E/DX2 analytically ! ! D73 D(21,13,15,17) 135.1722 calculate D2E/DX2 analytically ! ! D74 D(1,14,16,17) 103.9015 calculate D2E/DX2 analytically ! ! D75 D(13,14,16,17) -14.8744 calculate D2E/DX2 analytically ! ! D76 D(20,14,16,17) -135.1324 calculate D2E/DX2 analytically ! ! D77 D(13,15,17,16) -24.447 calculate D2E/DX2 analytically ! ! D78 D(13,15,17,22) -138.98 calculate D2E/DX2 analytically ! ! D79 D(13,15,17,23) 94.1538 calculate D2E/DX2 analytically ! ! D80 D(14,16,17,15) 24.4373 calculate D2E/DX2 analytically ! ! D81 D(14,16,17,22) 138.9652 calculate D2E/DX2 analytically ! ! D82 D(14,16,17,23) -94.1644 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 -3.433849 1.251210 0.560908 2 6 0 -2.420964 0.406123 1.304605 3 6 0 -4.570978 0.301367 0.091264 4 6 0 -3.976150 -0.865160 -0.731606 5 6 0 -1.904792 -0.605553 0.591141 6 1 0 -5.107681 -0.088021 0.974537 7 1 0 -5.316297 0.858565 -0.500324 8 1 0 -4.419362 -0.899016 -1.740838 9 1 0 -4.219313 -1.831903 -0.256218 10 1 0 -2.180795 0.655692 2.325622 11 1 0 -1.172967 -1.319956 0.932558 12 6 0 -2.431966 -0.713945 -0.824308 13 6 0 -2.176539 0.629062 -1.561727 14 6 0 -2.775941 1.805018 -0.732720 15 8 0 -0.766267 0.923674 -1.660965 16 8 0 -1.652285 2.661914 -0.435083 17 6 0 -0.434063 1.939996 -0.696463 18 1 0 -1.970924 -1.553526 -1.379524 19 1 0 -3.823620 2.080735 1.181919 20 1 0 -3.464085 2.457544 -1.301979 21 1 0 -2.515611 0.595881 -2.614040 22 1 0 0.260634 2.637357 -1.183347 23 1 0 -0.075142 1.469753 0.229758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514330 0.000000 3 C 1.554293 2.470978 0.000000 4 C 2.538445 2.860230 1.546519 0.000000 5 C 2.405514 1.341249 2.860232 2.471352 0.000000 6 H 2.183195 2.751650 1.104466 2.189802 3.267007 7 H 2.196358 3.441718 1.102699 2.195613 3.869535 8 H 3.300415 3.869329 2.195565 1.102784 3.441992 9 H 3.284849 3.267872 2.189807 1.104406 2.752991 10 H 2.244772 1.078166 3.291029 3.857840 2.162253 11 H 3.443923 2.162235 3.857841 3.291521 1.078195 12 C 2.604693 2.405606 2.538602 1.554337 1.514317 13 C 2.544303 2.885360 2.927985 2.482015 2.496590 14 C 1.553390 2.496720 2.482352 2.927516 2.884850 15 O 3.487118 3.435183 4.234784 3.790380 2.950721 16 O 2.481140 2.950589 3.790513 4.234209 3.434128 17 C 3.324774 3.210111 4.518814 4.518464 3.209483 18 H 3.711060 3.353700 3.516266 2.216884 2.187818 19 H 1.107108 2.187881 2.216804 3.516126 3.353664 20 H 2.219572 3.477170 2.795610 3.409970 3.924010 21 H 3.369408 3.924378 3.410269 2.794883 3.477028 22 H 4.314283 4.284773 5.515973 5.515618 4.284197 23 H 3.382061 2.790964 4.647240 4.646924 2.790181 6 7 8 9 10 6 H 0.000000 7 H 1.764868 0.000000 8 H 2.916292 2.330764 0.000000 9 H 2.311943 2.915747 1.764765 0.000000 10 H 3.308353 4.225931 4.895344 4.124267 0.000000 11 H 4.123276 4.895537 4.226501 3.309909 2.619071 12 C 3.284368 3.301078 2.196365 2.183383 3.443987 13 C 3.941882 3.322248 2.719808 3.454508 3.887442 14 C 3.454755 2.720880 3.320983 3.941772 3.320934 15 O 5.178539 4.696179 4.083341 4.635735 4.238582 16 O 4.635616 4.084276 4.694884 5.178418 3.453367 17 C 5.361697 5.004415 5.003330 5.361823 3.719342 18 H 4.186711 4.216953 2.560035 2.528747 4.318888 19 H 2.528897 2.559633 4.216199 4.187307 2.457168 20 H 3.789964 2.574893 3.517335 4.479211 4.248881 21 H 4.479333 3.518613 2.573220 3.788938 4.951357 22 H 6.395542 5.893453 5.892291 6.395606 4.711734 23 H 5.320508 5.326938 5.326026 5.320832 3.080441 11 12 13 14 15 11 H 0.000000 12 C 2.244750 0.000000 13 C 3.320735 1.553286 0.000000 14 C 3.886918 2.543989 1.558655 0.000000 15 O 3.453352 2.481198 1.444130 2.382686 0.000000 16 O 4.237391 3.486521 2.382573 1.444113 2.304190 17 C 3.718464 3.324359 2.345944 2.346045 1.439977 18 H 2.457033 1.107123 2.199811 3.513719 2.768922 19 H 4.318893 3.711049 3.513947 2.199885 4.332227 20 H 4.950947 3.369241 2.251353 1.106069 3.124076 21 H 4.248703 2.219410 1.106089 2.251476 2.018912 22 H 4.710902 4.313958 3.180603 3.180667 2.054107 23 H 3.079224 3.381451 2.886528 2.886708 2.085830 16 17 18 19 20 16 O 0.000000 17 C 1.439983 0.000000 18 H 4.331678 3.877268 0.000000 19 H 2.768964 3.877786 4.816775 0.000000 20 H 2.018884 3.132976 4.280681 2.537912 0.000000 21 H 3.124368 3.133144 2.537847 4.280769 2.467163 22 H 2.054206 1.098169 4.752036 4.752415 3.730944 23 H 2.085820 1.099017 3.914587 3.915482 3.847971 21 22 23 21 H 0.000000 22 H 3.731226 0.000000 23 H 3.847951 1.863575 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 0.724412 1.302334 -0.098200 2 6 0 0.601645 0.671448 -1.469370 3 6 0 2.040363 0.772616 0.537016 4 6 0 2.039703 -0.773903 0.536589 5 6 0 0.600876 -0.669801 -1.470031 6 1 0 2.901824 1.155095 -0.038693 7 1 0 2.156730 1.164470 1.561152 8 1 0 2.154993 -1.166293 1.560733 9 1 0 2.901355 -1.156848 -0.038408 10 1 0 0.524346 1.310855 -2.334023 11 1 0 0.523039 -1.308215 -2.335406 12 6 0 0.723687 -1.302359 -0.099649 13 6 0 -0.428074 -0.779704 0.802004 14 6 0 -0.427718 0.778951 0.802736 15 8 0 -1.723229 -1.152010 0.282898 16 8 0 -1.722574 1.152180 0.283594 17 6 0 -2.325646 0.000440 -0.335558 18 1 0 0.706670 -2.408374 -0.146128 19 1 0 0.707830 2.408400 -0.143269 20 1 0 -0.405084 1.232645 1.811219 21 1 0 -0.405216 -1.234518 1.810000 22 1 0 -3.388613 0.000574 -0.059743 23 1 0 -2.106930 0.000716 -1.412592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269903 1.1689244 1.0615227 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 388.0192701218 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\yf2715\Desktop\computational\EXERCUSE 2\endo2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057212495 A.U. after 2 cycles NFock= 1 Conv=0.80D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.56D-03 Max=4.56D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.83D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.19D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.90 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 -- -1.16106 -1.10577 -1.04410 -0.96526 -0.96065 Alpha occ. eigenvalues -- -0.95220 -0.85739 -0.80246 -0.77613 -0.76454 Alpha occ. eigenvalues -- -0.66413 -0.63922 -0.63775 -0.61715 -0.58690 Alpha occ. eigenvalues -- -0.55832 -0.53873 -0.51922 -0.51502 -0.50931 Alpha occ. eigenvalues -- -0.48822 -0.48549 -0.47211 -0.46958 -0.44221 Alpha occ. eigenvalues -- -0.41846 -0.41595 -0.38071 -0.37894 -0.35036 Alpha virt. eigenvalues -- 0.03701 0.06160 0.08178 0.11363 0.12286 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13585 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15501 0.16498 0.17157 0.19035 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20030 0.20334 0.20883 0.20981 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22495 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122505 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159101 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271160 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271158 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.159145 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858598 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867843 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867846 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858619 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854591 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854592 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122523 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.899196 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.899138 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.483748 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.483793 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.773317 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858968 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.858974 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862672 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862652 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865805 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884057 Mulliken charges: 1 1 C -0.122505 2 C -0.159101 3 C -0.271160 4 C -0.271158 5 C -0.159145 6 H 0.141402 7 H 0.132157 8 H 0.132154 9 H 0.141381 10 H 0.145409 11 H 0.145408 12 C -0.122523 13 C 0.100804 14 C 0.100862 15 O -0.483748 16 O -0.483793 17 C 0.226683 18 H 0.141032 19 H 0.141026 20 H 0.137328 21 H 0.137348 22 H 0.134195 23 H 0.115943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018522 2 C -0.013692 3 C 0.002399 4 C 0.002378 5 C -0.013738 12 C 0.018509 13 C 0.238152 14 C 0.238190 15 O -0.483748 16 O -0.483793 17 C 0.476821 APT charges: 1 1 C -0.121309 2 C -0.180110 3 C -0.278430 4 C -0.278410 5 C -0.180161 6 H 0.137309 7 H 0.128545 8 H 0.128526 9 H 0.137302 10 H 0.162886 11 H 0.162876 12 C -0.121345 13 C 0.267605 14 C 0.267606 15 O -0.648333 16 O -0.648301 17 C 0.472331 18 H 0.125650 19 H 0.125639 20 H 0.093271 21 H 0.093303 22 H 0.108880 23 H 0.044645 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004330 2 C -0.017224 3 C -0.012577 4 C -0.012582 5 C -0.017285 12 C 0.004305 13 C 0.360908 14 C 0.360877 15 O -0.648333 16 O -0.648301 17 C 0.625857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2778 Y= -0.0007 Z= 0.0402 Tot= 2.2781 N-N= 3.880192701218D+02 E-N=-6.996356392653D+02 KE=-3.767630878711D+01 Exact polarizability: 67.204 0.013 75.386 4.150 0.003 58.121 Approx polarizability: 46.584 0.012 61.813 5.050 0.005 43.059 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 --- -6.4495 -3.8216 -3.5004 -0.0031 0.0264 0.1559 Low frequencies --- 101.4196 184.9029 223.9860 Diagonal vibrational polarizability: 11.8188807 6.1747864 12.3972772 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 101.4191 184.9029 223.9860 Red. masses -- 4.5716 2.5972 1.8997 Frc consts -- 0.0277 0.0523 0.0562 IR Inten -- 0.3352 7.1790 0.0623 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.07 0.02 0.00 -0.04 -0.01 -0.02 -0.03 2 6 0.06 0.12 0.03 0.11 0.00 -0.04 0.02 -0.08 -0.01 3 6 0.00 -0.08 0.11 -0.02 0.00 0.06 -0.08 0.01 0.14 4 6 0.00 -0.08 -0.11 -0.02 0.00 0.06 0.08 0.01 -0.14 5 6 -0.06 0.12 -0.03 0.11 0.00 -0.04 -0.02 -0.08 0.01 6 1 0.06 0.00 0.24 0.02 0.00 0.12 0.01 0.21 0.41 7 1 -0.09 -0.22 0.17 -0.09 0.00 0.06 -0.35 -0.17 0.24 8 1 0.09 -0.22 -0.17 -0.09 0.00 0.06 0.35 -0.17 -0.24 9 1 -0.06 0.00 -0.24 0.02 0.00 0.12 -0.01 0.21 -0.41 10 1 0.11 0.17 0.06 0.17 0.00 -0.05 0.05 -0.10 -0.03 11 1 -0.11 0.17 -0.06 0.17 0.00 -0.05 -0.05 -0.10 0.03 12 6 -0.07 0.03 -0.07 0.02 0.00 -0.04 0.01 -0.02 0.03 13 6 0.03 0.05 0.05 0.00 0.00 -0.07 0.01 0.04 0.01 14 6 -0.03 0.05 -0.05 0.00 0.00 -0.07 -0.01 0.04 -0.01 15 8 -0.03 -0.03 0.27 0.00 -0.02 -0.03 0.03 0.02 -0.04 16 8 0.03 -0.02 -0.27 0.00 0.02 -0.03 -0.04 0.02 0.04 17 6 0.00 -0.16 0.00 -0.21 0.00 0.22 0.00 0.03 0.00 18 1 -0.14 0.04 -0.13 0.02 0.00 -0.04 -0.01 -0.02 0.10 19 1 0.14 0.04 0.13 0.02 0.00 -0.04 0.01 -0.02 -0.10 20 1 -0.18 0.11 -0.07 0.02 -0.02 -0.06 0.01 0.06 -0.02 21 1 0.18 0.11 0.07 0.02 0.02 -0.06 -0.01 0.06 0.02 22 1 0.00 -0.07 0.00 -0.11 0.00 0.60 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.58 0.00 0.14 0.00 0.08 0.00 4 5 6 A A A Frequencies -- 238.8998 317.5520 352.4323 Red. masses -- 4.0488 4.6107 2.7523 Frc consts -- 0.1361 0.2739 0.2014 IR Inten -- 13.7303 0.7926 1.9281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.10 -0.07 -0.04 0.03 0.03 0.00 -0.09 2 6 0.17 0.00 -0.11 -0.05 -0.06 0.03 -0.13 0.00 -0.07 3 6 -0.07 0.00 0.02 -0.04 0.15 0.04 -0.09 0.00 0.14 4 6 -0.07 0.00 0.02 0.04 0.15 -0.04 -0.09 0.00 0.14 5 6 0.17 0.00 -0.11 0.05 -0.06 -0.03 -0.13 0.00 -0.07 6 1 -0.02 0.00 0.10 -0.05 0.26 0.11 0.04 0.01 0.36 7 1 -0.17 0.00 0.03 -0.12 0.12 0.07 -0.33 -0.01 0.18 8 1 -0.17 0.00 0.04 0.12 0.12 -0.06 -0.33 0.01 0.18 9 1 -0.02 -0.01 0.11 0.05 0.26 -0.10 0.04 -0.01 0.36 10 1 0.36 0.00 -0.13 -0.12 -0.04 0.04 -0.33 0.00 -0.06 11 1 0.36 0.00 -0.13 0.12 -0.04 -0.04 -0.33 0.00 -0.05 12 6 -0.03 0.00 -0.10 0.07 -0.04 -0.03 0.03 0.00 -0.09 13 6 0.00 0.00 -0.05 -0.05 -0.19 -0.06 0.08 -0.01 -0.03 14 6 0.00 0.00 -0.05 0.05 -0.19 0.06 0.08 0.01 -0.03 15 8 -0.11 0.03 0.21 -0.20 0.05 0.12 0.08 0.00 0.01 16 8 -0.11 -0.03 0.21 0.20 0.05 -0.12 0.08 0.00 0.01 17 6 0.07 0.00 -0.04 0.00 0.11 0.00 0.08 0.00 0.02 18 1 -0.04 0.00 -0.11 0.26 -0.04 -0.02 0.06 0.00 -0.13 19 1 -0.04 0.00 -0.11 -0.26 -0.04 0.02 0.06 0.00 -0.13 20 1 0.13 -0.01 -0.04 0.03 -0.31 0.11 0.12 0.00 -0.03 21 1 0.13 0.01 -0.04 -0.03 -0.31 -0.11 0.12 0.00 -0.03 22 1 -0.01 0.00 -0.38 0.00 0.31 0.00 0.09 0.00 0.03 23 1 0.43 0.00 0.04 0.00 -0.02 0.00 0.07 0.00 0.02 7 8 9 A A A Frequencies -- 375.7834 457.2747 527.6343 Red. masses -- 3.3030 4.1018 3.5187 Frc consts -- 0.2748 0.5053 0.5772 IR Inten -- 0.3349 3.0917 0.1490 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.04 0.17 -0.02 0.01 0.08 0.06 -0.13 2 6 0.23 0.02 -0.04 -0.07 0.00 0.03 -0.13 0.12 -0.10 3 6 0.06 0.11 0.01 0.18 -0.01 0.07 0.00 -0.03 0.00 4 6 -0.06 0.11 -0.01 0.18 0.01 0.07 0.00 -0.03 0.00 5 6 -0.23 0.02 0.04 -0.07 0.00 0.03 0.13 0.12 0.10 6 1 0.10 0.08 0.04 0.19 0.01 0.10 0.12 -0.03 0.20 7 1 0.05 0.11 0.01 0.12 0.00 0.07 -0.21 -0.08 0.05 8 1 -0.05 0.11 -0.01 0.12 0.00 0.07 0.21 -0.08 -0.05 9 1 -0.10 0.08 -0.04 0.19 -0.01 0.10 -0.12 -0.03 -0.20 10 1 0.58 0.00 -0.09 -0.43 0.00 0.06 -0.41 0.02 -0.14 11 1 -0.58 0.00 0.09 -0.43 0.00 0.06 0.41 0.02 0.14 12 6 -0.08 0.03 0.04 0.17 0.02 0.01 -0.08 0.06 0.13 13 6 -0.07 -0.06 0.04 -0.01 0.00 -0.15 -0.11 -0.02 0.07 14 6 0.07 -0.06 -0.04 -0.01 0.00 -0.15 0.11 -0.02 -0.07 15 8 -0.05 -0.08 -0.05 -0.15 0.04 0.06 -0.10 -0.09 -0.04 16 8 0.05 -0.08 0.05 -0.15 -0.04 0.06 0.10 -0.09 0.04 17 6 0.00 -0.03 0.00 -0.12 0.00 -0.06 0.00 -0.02 0.00 18 1 0.03 0.03 0.03 0.27 0.02 0.03 -0.13 0.06 0.05 19 1 -0.03 0.03 -0.03 0.27 -0.02 0.03 0.13 0.06 -0.05 20 1 0.13 -0.04 -0.04 -0.01 -0.03 -0.13 0.23 0.04 -0.10 21 1 -0.13 -0.04 0.04 -0.01 0.03 -0.13 -0.23 0.04 0.10 22 1 0.00 0.03 0.00 -0.15 0.00 -0.18 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.00 10 11 12 A A A Frequencies -- 589.1840 621.6404 689.8894 Red. masses -- 4.2555 6.6803 6.7926 Frc consts -- 0.8704 1.5210 1.9048 IR Inten -- 0.1708 2.2301 0.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 0.09 0.01 0.36 0.00 -0.01 0.03 -0.01 2 6 -0.08 -0.14 0.14 0.02 0.01 0.24 0.00 0.00 0.00 3 6 0.17 0.13 0.08 -0.13 0.04 -0.07 -0.03 0.01 -0.01 4 6 -0.17 0.13 -0.08 -0.13 -0.04 -0.07 -0.03 -0.01 -0.01 5 6 0.08 -0.14 -0.14 0.02 -0.01 0.24 0.00 0.00 0.00 6 1 0.21 0.06 0.11 -0.08 -0.09 -0.08 0.01 0.02 0.06 7 1 0.24 0.06 0.10 -0.02 -0.06 -0.05 -0.09 -0.03 0.01 8 1 -0.24 0.06 -0.10 -0.02 0.06 -0.05 -0.09 0.03 0.01 9 1 -0.21 0.06 -0.11 -0.08 0.09 -0.08 0.01 -0.02 0.06 10 1 -0.36 -0.06 0.21 -0.05 -0.19 0.08 0.08 -0.01 -0.02 11 1 0.36 -0.06 -0.21 -0.05 0.19 0.08 0.08 0.01 -0.02 12 6 -0.15 0.01 -0.09 0.01 -0.36 0.00 -0.01 -0.03 -0.01 13 6 -0.05 0.09 -0.04 0.09 -0.05 -0.19 0.13 0.07 0.10 14 6 0.05 0.09 0.04 0.09 0.05 -0.19 0.13 -0.07 0.10 15 8 -0.01 -0.06 -0.03 0.01 0.01 0.02 0.05 0.36 0.02 16 8 0.01 -0.06 0.03 0.01 -0.01 0.02 0.05 -0.36 0.01 17 6 0.00 -0.07 0.00 0.02 0.00 0.01 -0.22 0.00 -0.20 18 1 -0.17 0.01 0.08 0.04 -0.34 -0.01 -0.08 -0.02 -0.02 19 1 0.17 0.01 -0.08 0.04 0.34 -0.01 -0.08 0.02 -0.02 20 1 0.00 0.11 0.03 0.09 -0.19 -0.07 -0.06 0.16 0.00 21 1 0.00 0.11 -0.03 0.09 0.19 -0.07 -0.06 -0.16 0.00 22 1 0.00 -0.01 0.00 0.02 0.00 0.01 -0.17 0.00 0.11 23 1 0.00 -0.04 0.00 0.02 0.00 0.01 -0.59 0.00 -0.26 13 14 15 A A A Frequencies -- 753.8162 787.0001 834.8279 Red. masses -- 5.4727 1.2792 1.4774 Frc consts -- 1.8322 0.4668 0.6066 IR Inten -- 0.5997 21.4468 55.5219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.12 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.01 2 6 0.02 -0.06 0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 3 6 -0.14 -0.08 -0.04 -0.05 0.00 0.08 0.03 -0.01 0.04 4 6 0.14 -0.08 0.04 -0.05 0.00 0.08 0.03 0.01 0.04 5 6 -0.02 -0.06 -0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 6 1 -0.21 -0.04 -0.14 -0.17 -0.29 -0.35 0.00 -0.04 -0.04 7 1 -0.08 -0.06 -0.05 0.36 0.29 -0.11 0.08 0.09 0.00 8 1 0.08 -0.07 0.05 0.36 -0.29 -0.11 0.08 -0.09 0.00 9 1 0.21 -0.04 0.14 -0.17 0.29 -0.35 0.00 0.04 -0.04 10 1 0.27 -0.07 0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 11 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 12 6 0.09 0.12 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 13 6 -0.05 0.20 -0.19 0.01 0.01 -0.03 0.02 0.00 -0.06 14 6 0.05 0.20 0.19 0.01 -0.01 -0.03 0.02 0.00 -0.06 15 8 -0.17 -0.12 -0.03 0.01 0.01 0.01 0.01 0.00 0.01 16 8 0.17 -0.12 0.03 0.01 -0.01 0.01 0.01 0.00 0.01 17 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.11 0.15 0.00 0.02 -0.01 0.06 0.01 0.01 19 1 0.04 0.11 -0.15 0.00 -0.02 -0.01 0.06 -0.01 0.01 20 1 0.04 0.16 0.21 0.04 -0.03 -0.02 0.03 -0.07 -0.02 21 1 -0.04 0.16 -0.21 0.04 0.03 -0.02 0.03 0.07 -0.02 22 1 0.00 0.32 0.00 0.01 0.00 0.01 0.01 0.00 0.02 23 1 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 893.5060 912.3283 924.6863 Red. masses -- 2.9534 2.4794 3.2018 Frc consts -- 1.3892 1.2159 1.6130 IR Inten -- 31.1317 17.4298 12.7600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 0.07 0.10 -0.07 0.01 0.26 -0.02 2 6 0.02 -0.03 0.13 -0.02 0.00 -0.03 0.01 -0.09 0.08 3 6 -0.09 -0.01 0.02 0.01 0.00 0.03 0.00 -0.06 -0.03 4 6 0.09 -0.01 -0.02 0.01 -0.01 0.03 0.00 -0.06 0.03 5 6 -0.02 -0.03 -0.13 -0.02 0.00 -0.03 -0.01 -0.09 -0.08 6 1 -0.25 0.04 -0.22 0.08 -0.22 -0.03 0.12 -0.18 0.08 7 1 0.13 0.01 -0.02 0.08 0.15 -0.05 -0.08 -0.16 0.02 8 1 -0.13 0.01 0.02 0.08 -0.15 -0.05 0.08 -0.16 -0.02 9 1 0.25 0.04 0.22 0.08 0.21 -0.03 -0.12 -0.18 -0.08 10 1 -0.07 0.12 0.24 0.13 -0.10 -0.12 -0.01 -0.21 -0.03 11 1 0.07 0.12 -0.24 0.13 0.09 -0.12 0.01 -0.21 0.03 12 6 0.03 0.03 -0.03 0.07 -0.10 -0.07 -0.01 0.26 0.02 13 6 -0.03 -0.03 0.21 -0.01 -0.13 0.15 -0.01 -0.10 0.02 14 6 0.03 -0.03 -0.21 -0.01 0.13 0.15 0.01 -0.10 -0.02 15 8 -0.02 -0.05 -0.02 -0.06 -0.02 -0.03 0.04 0.04 0.02 16 8 0.02 -0.05 0.02 -0.06 0.02 -0.03 -0.04 0.04 -0.02 17 6 0.00 0.11 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 18 1 0.00 0.05 -0.04 0.27 -0.09 -0.25 0.04 0.22 0.03 19 1 0.00 0.05 0.04 0.27 0.09 -0.25 -0.04 0.22 -0.03 20 1 0.06 0.24 -0.29 -0.11 0.39 0.00 0.01 -0.41 0.11 21 1 -0.06 0.24 0.29 -0.11 -0.39 0.00 -0.01 -0.41 -0.11 22 1 0.00 0.32 0.00 -0.05 0.00 -0.07 0.00 -0.28 0.00 23 1 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 954.6349 965.8012 966.2443 Red. masses -- 1.5858 2.2621 1.8361 Frc consts -- 0.8515 1.2432 1.0100 IR Inten -- 5.6297 0.9778 0.4244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.06 0.07 -0.04 0.03 -0.05 -0.01 2 6 -0.12 0.00 0.07 0.00 0.00 -0.02 0.10 0.01 0.08 3 6 0.03 0.00 -0.07 0.11 0.14 0.06 -0.04 0.00 -0.12 4 6 -0.03 0.00 0.07 0.11 -0.14 0.07 0.03 0.01 0.12 5 6 0.12 0.00 -0.07 -0.01 0.00 -0.03 -0.09 0.01 -0.08 6 1 0.16 0.01 0.17 0.08 0.11 0.05 0.11 0.04 0.16 7 1 -0.26 0.03 -0.02 0.06 0.19 0.02 -0.41 0.10 -0.09 8 1 0.26 0.03 0.02 0.09 -0.18 0.03 0.41 0.11 0.08 9 1 -0.16 0.01 -0.17 0.07 -0.10 0.03 -0.12 0.05 -0.16 10 1 0.57 0.10 0.07 -0.08 -0.08 -0.08 -0.33 0.20 0.25 11 1 -0.57 0.10 -0.07 -0.05 0.09 -0.10 0.33 0.19 -0.24 12 6 0.00 -0.02 0.01 -0.06 -0.08 -0.04 -0.03 -0.04 0.02 13 6 0.00 0.00 0.02 0.03 0.06 0.03 -0.01 0.00 -0.01 14 6 0.00 0.00 -0.02 0.03 -0.06 0.03 0.01 0.01 0.01 15 8 0.01 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.03 -0.01 16 8 -0.01 -0.01 0.00 -0.01 0.03 -0.02 0.01 0.03 0.01 17 6 0.00 0.03 0.00 -0.05 0.00 0.02 0.00 -0.07 0.00 18 1 -0.02 -0.01 -0.01 -0.54 -0.06 -0.13 0.01 -0.03 0.01 19 1 0.02 -0.01 0.01 -0.54 0.06 -0.13 0.03 -0.03 0.00 20 1 -0.02 0.06 -0.05 0.05 -0.11 0.05 0.09 0.02 0.00 21 1 0.02 0.06 0.05 0.04 0.11 0.05 -0.09 0.01 0.00 22 1 0.00 0.06 0.00 -0.10 -0.01 -0.22 0.00 -0.19 0.01 23 1 0.00 -0.03 0.00 0.15 0.00 0.04 -0.01 0.07 0.00 22 23 24 A A A Frequencies -- 988.4698 1000.1521 1034.8415 Red. masses -- 1.8858 1.7093 2.0035 Frc consts -- 1.0856 1.0074 1.2641 IR Inten -- 42.1436 14.3643 3.5173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.04 -0.01 0.01 -0.02 -0.11 -0.07 2 6 -0.05 0.01 0.02 -0.01 0.00 0.00 0.01 -0.02 0.15 3 6 -0.04 0.00 0.05 -0.05 -0.04 -0.02 0.00 0.02 -0.01 4 6 0.04 0.00 -0.05 -0.05 0.04 -0.02 0.00 -0.02 -0.01 5 6 0.05 0.01 -0.02 -0.01 0.00 0.00 0.01 0.02 0.15 6 1 -0.17 0.05 -0.14 0.00 -0.09 0.00 0.01 -0.03 -0.03 7 1 0.16 0.02 0.01 -0.03 -0.04 -0.01 -0.16 0.23 -0.08 8 1 -0.16 0.02 -0.01 -0.03 0.04 -0.01 -0.16 -0.23 -0.08 9 1 0.17 0.05 0.14 0.00 0.09 0.00 0.01 0.03 -0.03 10 1 0.19 0.07 0.04 0.05 0.03 0.02 0.00 -0.13 0.07 11 1 -0.19 0.06 -0.04 0.05 -0.03 0.02 0.00 0.13 0.07 12 6 0.00 -0.02 0.00 0.04 0.01 0.01 -0.02 0.11 -0.07 13 6 -0.07 0.01 0.03 0.05 0.05 0.02 0.00 -0.02 -0.04 14 6 0.07 0.01 -0.03 0.05 -0.05 0.02 0.00 0.02 -0.04 15 8 -0.03 0.08 -0.01 0.01 -0.01 -0.04 0.01 0.02 -0.01 16 8 0.03 0.08 0.01 0.01 0.01 -0.04 0.01 -0.02 -0.01 17 6 0.00 -0.18 0.00 -0.16 0.00 0.10 0.01 0.00 0.04 18 1 -0.04 -0.02 0.03 0.08 0.01 0.10 -0.13 0.10 -0.29 19 1 0.04 -0.02 -0.03 0.08 -0.01 0.10 -0.13 -0.10 -0.29 20 1 0.35 -0.05 -0.01 0.04 -0.02 0.01 0.14 0.40 -0.22 21 1 -0.35 -0.05 0.01 0.04 0.02 0.01 0.14 -0.40 -0.22 22 1 0.00 -0.61 0.00 -0.30 0.00 -0.68 -0.01 0.00 -0.06 23 1 0.00 0.23 0.00 0.53 0.00 0.18 0.10 0.00 0.04 25 26 27 A A A Frequencies -- 1049.7438 1062.0112 1067.8419 Red. masses -- 2.2888 1.6458 1.3024 Frc consts -- 1.4860 1.0937 0.8750 IR Inten -- 2.2638 2.8708 4.6949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.04 0.09 -0.01 0.00 -0.05 -0.01 -0.01 2 6 0.00 0.00 -0.05 -0.01 0.00 0.00 0.01 0.01 0.01 3 6 0.03 0.03 0.03 -0.09 0.02 0.00 0.04 -0.01 0.01 4 6 0.03 -0.03 0.03 0.09 0.02 0.00 -0.04 -0.01 -0.01 5 6 0.00 0.00 -0.05 0.01 0.00 0.00 -0.01 0.01 -0.01 6 1 -0.16 0.30 -0.06 -0.16 0.07 -0.10 0.04 -0.02 0.03 7 1 0.16 -0.20 0.10 -0.02 0.18 -0.06 0.04 -0.10 0.04 8 1 0.16 0.20 0.10 0.02 0.18 0.06 -0.04 -0.10 -0.04 9 1 -0.16 -0.30 -0.06 0.16 0.07 0.10 -0.04 -0.02 -0.03 10 1 -0.04 0.09 0.02 0.05 0.02 0.01 -0.02 0.06 0.05 11 1 -0.04 -0.09 0.02 -0.05 0.02 -0.01 0.02 0.06 -0.05 12 6 -0.06 -0.02 0.04 -0.09 -0.01 0.00 0.05 -0.01 0.01 13 6 -0.03 -0.09 -0.06 -0.06 -0.02 -0.04 -0.05 0.01 0.00 14 6 -0.03 0.09 -0.06 0.06 -0.02 0.04 0.05 0.01 0.00 15 8 0.01 0.10 -0.03 0.07 0.00 0.01 0.03 0.04 -0.02 16 8 0.01 -0.10 -0.03 -0.07 0.00 -0.01 -0.03 0.04 0.02 17 6 0.08 0.00 0.18 0.00 0.04 0.00 0.00 -0.07 0.00 18 1 0.03 -0.02 -0.04 -0.44 0.00 0.04 0.29 -0.01 0.06 19 1 0.03 0.02 -0.04 0.44 0.00 -0.04 -0.29 -0.01 -0.06 20 1 -0.28 0.24 -0.12 0.01 -0.24 0.12 0.25 -0.03 0.01 21 1 -0.28 -0.24 -0.12 -0.01 -0.24 -0.12 -0.25 -0.03 -0.01 22 1 0.00 0.00 -0.12 0.00 0.20 0.00 0.00 0.42 0.00 23 1 0.35 0.00 0.18 0.00 -0.46 0.00 0.00 -0.68 0.00 28 29 30 A A A Frequencies -- 1081.5006 1086.5086 1108.8782 Red. masses -- 2.9670 1.5279 1.5108 Frc consts -- 2.0447 1.0627 1.0945 IR Inten -- 14.0330 14.3164 40.7017 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.02 -0.02 0.02 0.06 0.01 0.03 2 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.03 3 6 0.00 0.02 -0.01 -0.02 0.02 0.02 -0.04 0.04 -0.02 4 6 0.00 0.02 0.01 -0.02 -0.01 0.02 -0.04 -0.04 -0.02 5 6 0.01 -0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 6 1 0.03 0.01 0.02 -0.24 0.32 -0.11 0.08 -0.14 0.04 7 1 -0.04 0.08 -0.03 0.20 -0.29 0.11 0.00 -0.02 0.00 8 1 0.04 0.08 0.03 0.20 0.29 0.11 0.00 0.01 0.00 9 1 -0.02 0.01 -0.02 -0.24 -0.32 -0.11 0.08 0.14 0.04 10 1 0.02 -0.12 -0.09 0.01 0.12 0.09 0.08 0.22 0.12 11 1 -0.02 -0.12 0.09 0.01 -0.12 0.09 0.08 -0.22 0.12 12 6 -0.03 0.01 -0.02 -0.02 0.02 0.02 0.06 -0.01 0.03 13 6 0.19 0.01 0.10 0.09 -0.04 0.01 0.05 0.05 -0.01 14 6 -0.19 0.01 -0.10 0.09 0.04 0.01 0.05 -0.05 -0.01 15 8 -0.09 0.06 -0.08 -0.02 -0.06 0.01 -0.05 -0.01 -0.01 16 8 0.09 0.06 0.08 -0.02 0.06 0.01 -0.05 0.01 -0.01 17 6 0.00 -0.18 0.00 -0.07 0.00 -0.09 0.07 0.00 0.02 18 1 -0.30 0.01 -0.22 0.01 0.02 -0.19 -0.30 -0.02 0.30 19 1 0.30 0.01 0.22 0.01 -0.02 -0.19 -0.30 0.02 0.31 20 1 -0.06 -0.25 0.05 0.24 0.16 -0.06 -0.04 0.39 -0.20 21 1 0.06 -0.25 -0.05 0.24 -0.16 -0.06 -0.04 -0.38 -0.20 22 1 0.00 0.56 0.00 -0.06 0.00 -0.05 0.07 0.00 0.12 23 1 0.00 -0.18 0.00 -0.15 0.00 -0.08 -0.06 0.00 0.00 31 32 33 A A A Frequencies -- 1115.3198 1115.5829 1144.4344 Red. masses -- 1.3618 1.3118 1.1289 Frc consts -- 0.9981 0.9619 0.8712 IR Inten -- 0.7318 0.9069 0.3494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.04 0.01 0.00 0.05 -0.01 -0.01 -0.03 2 6 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 0.02 0.01 3 6 0.04 -0.08 0.03 0.01 0.01 -0.09 0.03 0.00 -0.03 4 6 0.04 0.08 0.03 -0.01 0.00 0.08 -0.03 0.00 0.03 5 6 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 0.02 -0.01 6 1 -0.07 0.08 -0.03 -0.12 0.41 0.01 -0.10 0.27 -0.04 7 1 0.09 -0.11 0.04 -0.01 -0.32 0.06 0.12 -0.32 0.08 8 1 0.09 0.10 0.03 0.00 -0.32 -0.07 -0.12 -0.32 -0.08 9 1 -0.07 -0.06 -0.03 0.12 0.41 -0.01 0.10 0.27 0.04 10 1 -0.05 -0.36 -0.27 -0.02 -0.16 -0.12 0.01 0.17 0.12 11 1 -0.05 0.35 -0.26 0.02 -0.17 0.13 -0.01 0.17 -0.12 12 6 -0.05 -0.02 -0.04 -0.01 0.01 -0.05 0.01 -0.01 0.03 13 6 -0.01 0.04 0.01 -0.04 0.01 0.01 0.03 0.00 0.01 14 6 -0.01 -0.04 0.00 0.04 0.01 -0.01 -0.04 0.00 -0.01 15 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.00 -0.03 0.38 -0.04 0.02 -0.38 -0.11 -0.02 0.42 19 1 0.01 0.03 0.40 0.04 0.02 0.36 0.11 -0.02 -0.42 20 1 0.16 0.25 -0.13 0.03 0.08 -0.03 -0.04 -0.19 0.07 21 1 0.16 -0.25 -0.12 -0.04 0.09 0.04 0.04 -0.19 -0.07 22 1 0.01 0.00 0.02 0.00 -0.06 0.00 0.00 0.05 0.00 23 1 -0.01 0.00 -0.01 0.00 -0.06 0.00 0.00 0.10 0.00 34 35 36 A A A Frequencies -- 1145.2233 1156.0925 1184.0785 Red. masses -- 4.0523 1.7016 1.4875 Frc consts -- 3.1313 1.3400 1.2287 IR Inten -- 155.0016 6.1827 2.2492 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.02 0.12 -0.02 0.00 0.05 -0.03 0.01 2 6 -0.01 0.02 -0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 3 6 0.00 0.09 -0.01 -0.06 0.04 0.00 -0.04 0.13 -0.01 4 6 0.00 -0.09 -0.01 -0.06 -0.04 0.00 -0.04 -0.13 -0.01 5 6 -0.01 -0.02 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 6 1 0.08 -0.03 0.03 -0.04 -0.03 -0.03 -0.21 0.34 -0.11 7 1 -0.03 0.11 -0.02 0.27 -0.35 0.10 -0.15 0.26 -0.06 8 1 -0.03 -0.10 -0.02 0.27 0.35 0.10 -0.15 -0.26 -0.06 9 1 0.07 0.02 0.03 -0.04 0.02 -0.03 -0.21 -0.34 -0.11 10 1 0.03 0.23 0.12 0.08 -0.31 -0.22 0.01 -0.20 -0.15 11 1 0.03 -0.23 0.12 0.08 0.31 -0.22 0.02 0.20 -0.15 12 6 0.03 -0.04 0.02 0.12 0.02 0.00 0.05 0.03 0.01 13 6 -0.18 -0.08 -0.05 -0.08 0.06 0.00 0.02 0.02 0.01 14 6 -0.18 0.08 -0.05 -0.08 -0.06 0.01 0.02 -0.02 0.01 15 8 0.18 -0.03 0.09 0.02 0.01 0.01 -0.02 0.00 0.00 16 8 0.18 0.03 0.09 0.02 -0.01 0.01 -0.02 0.00 0.00 17 6 -0.19 0.00 -0.12 0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.02 -0.05 0.29 -0.19 0.04 -0.25 0.30 0.00 0.24 19 1 -0.02 0.05 0.30 -0.19 -0.04 -0.24 0.30 0.00 0.24 20 1 0.15 0.36 -0.16 -0.09 -0.02 -0.01 -0.08 -0.03 0.02 21 1 0.15 -0.36 -0.16 -0.09 0.03 0.00 -0.08 0.03 0.02 22 1 -0.13 0.00 -0.13 0.03 0.00 0.05 0.01 0.00 0.00 23 1 0.13 0.00 -0.03 0.06 0.00 0.02 -0.03 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9990 1214.1136 1216.3826 Red. masses -- 1.8958 1.6051 1.6119 Frc consts -- 1.5951 1.3941 1.4052 IR Inten -- 0.7792 9.8248 0.6397 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.01 0.01 -0.02 -0.03 0.06 0.02 -0.03 0.04 2 6 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.04 3 6 -0.08 0.00 -0.03 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 4 6 0.08 0.00 0.03 0.00 0.02 -0.01 0.01 -0.01 0.01 5 6 0.03 0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.04 6 1 -0.08 0.02 -0.05 0.05 -0.10 0.01 0.01 -0.03 0.02 7 1 0.07 -0.11 0.01 -0.09 0.03 -0.01 -0.06 0.06 -0.02 8 1 -0.08 -0.11 -0.01 -0.09 -0.03 -0.01 0.06 0.06 0.02 9 1 0.08 0.02 0.05 0.05 0.10 0.01 -0.01 -0.03 -0.02 10 1 0.04 0.00 -0.01 -0.05 -0.24 -0.18 0.00 0.06 0.03 11 1 -0.04 0.00 0.01 -0.04 0.24 -0.18 0.00 0.05 -0.02 12 6 -0.16 0.01 -0.01 -0.02 0.03 0.06 -0.02 -0.03 -0.05 13 6 0.02 -0.03 -0.02 0.08 -0.05 -0.04 -0.06 0.10 0.08 14 6 -0.02 -0.03 0.02 0.09 0.05 -0.04 0.06 0.10 -0.08 15 8 -0.01 0.03 -0.03 0.03 -0.05 0.04 0.01 -0.03 0.01 16 8 0.01 0.03 0.03 0.03 0.05 0.04 -0.01 -0.03 -0.01 17 6 0.00 -0.04 0.00 -0.06 0.00 -0.05 0.00 0.01 0.00 18 1 0.50 -0.01 0.18 -0.15 0.03 -0.04 0.31 -0.02 -0.09 19 1 -0.50 -0.01 -0.18 -0.16 -0.03 -0.04 -0.31 -0.02 0.09 20 1 -0.32 0.17 -0.06 -0.57 0.07 -0.02 -0.11 -0.51 0.21 21 1 0.32 0.17 0.06 -0.56 -0.09 -0.02 0.12 -0.50 -0.21 22 1 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.10 0.00 23 1 0.00 -0.14 0.00 -0.05 0.00 -0.03 0.00 0.27 0.00 40 41 42 A A A Frequencies -- 1232.1922 1234.3402 1266.0193 Red. masses -- 1.6101 1.8918 1.4279 Frc consts -- 1.4403 1.6982 1.3485 IR Inten -- 3.6722 3.3204 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.07 -0.01 0.05 -0.06 0.00 -0.01 0.12 2 6 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 0.05 0.02 3 6 0.03 0.00 0.00 0.02 -0.05 0.02 -0.02 -0.01 -0.03 4 6 -0.03 0.00 0.00 0.02 0.05 0.02 0.02 -0.01 0.03 5 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.05 -0.02 6 1 0.04 -0.05 0.01 -0.15 0.18 -0.10 0.08 0.01 0.12 7 1 -0.12 0.04 0.00 -0.03 0.06 -0.01 -0.02 0.08 -0.05 8 1 0.12 0.04 0.00 -0.03 -0.06 -0.01 0.01 0.08 0.05 9 1 -0.04 -0.05 -0.01 -0.15 -0.17 -0.10 -0.08 0.01 -0.13 10 1 -0.02 -0.03 -0.04 0.02 0.22 0.17 -0.03 -0.34 -0.27 11 1 0.02 -0.03 0.04 0.02 -0.22 0.17 0.03 -0.34 0.27 12 6 0.07 0.00 -0.07 -0.01 -0.05 -0.06 0.00 -0.01 -0.12 13 6 -0.08 -0.01 0.05 -0.02 0.16 0.01 0.00 -0.01 0.02 14 6 0.08 -0.01 -0.05 -0.02 -0.16 0.01 0.00 -0.01 -0.02 15 8 -0.04 0.03 -0.05 0.02 -0.03 0.03 0.02 -0.01 0.02 16 8 0.04 0.03 0.05 0.02 0.03 0.03 -0.02 -0.01 -0.02 17 6 0.00 -0.02 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 18 1 -0.16 -0.01 0.23 0.21 -0.03 -0.21 0.00 -0.03 0.39 19 1 0.16 0.00 -0.23 0.21 0.03 -0.21 0.00 -0.02 -0.39 20 1 -0.50 0.05 -0.03 -0.42 0.17 -0.10 0.26 0.04 -0.04 21 1 0.51 0.05 0.03 -0.42 -0.17 -0.11 -0.26 0.04 0.04 22 1 0.00 -0.31 0.00 0.04 0.00 0.13 0.00 0.18 0.00 23 1 0.00 -0.36 0.00 0.07 0.00 0.00 0.00 0.20 0.00 43 44 45 A A A Frequencies -- 1269.8453 1284.4664 1290.6235 Red. masses -- 1.6494 1.1249 1.1233 Frc consts -- 1.5670 1.0934 1.1024 IR Inten -- 9.2953 19.3184 3.6571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.07 0.02 -0.01 0.00 0.00 0.00 -0.02 2 6 0.01 0.00 -0.02 0.00 0.02 0.02 0.00 0.00 0.01 3 6 0.00 0.09 -0.02 0.04 0.03 0.02 0.01 0.01 0.01 4 6 0.00 -0.09 -0.02 -0.04 0.03 -0.02 0.01 -0.01 0.01 5 6 0.01 0.00 -0.02 0.00 0.02 -0.02 0.00 0.00 0.01 6 1 0.25 -0.30 0.13 -0.18 -0.17 -0.42 -0.02 -0.07 -0.08 7 1 0.08 -0.17 0.06 -0.42 -0.16 0.14 -0.05 -0.09 0.05 8 1 0.09 0.17 0.06 0.42 -0.16 -0.14 -0.05 0.09 0.04 9 1 0.25 0.30 0.13 0.17 -0.17 0.42 -0.02 0.07 -0.08 10 1 -0.05 -0.09 -0.08 0.00 -0.10 -0.07 0.01 0.03 0.03 11 1 -0.05 0.09 -0.08 0.00 -0.10 0.07 0.01 -0.03 0.03 12 6 -0.10 0.01 0.07 -0.02 -0.01 0.00 0.00 0.00 -0.02 13 6 0.02 0.07 -0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.00 14 6 0.02 -0.07 -0.02 0.01 -0.01 0.01 -0.02 -0.01 0.00 15 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 16 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 17 6 0.01 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.05 18 1 0.43 0.01 -0.14 0.01 -0.01 0.02 0.02 0.00 0.03 19 1 0.43 -0.01 -0.14 -0.01 -0.01 -0.02 0.02 0.00 0.03 20 1 0.10 0.14 -0.10 -0.01 0.01 0.00 -0.06 0.01 -0.01 21 1 0.10 -0.14 -0.10 0.01 0.01 0.00 -0.06 -0.01 -0.01 22 1 0.02 0.00 0.04 0.00 0.15 0.00 -0.12 0.00 -0.65 23 1 0.02 0.00 0.00 0.00 0.14 0.00 -0.70 0.00 -0.10 46 47 48 A A A Frequencies -- 1293.3098 1293.8331 1296.3252 Red. masses -- 1.6041 1.1332 1.6216 Frc consts -- 1.5808 1.1177 1.6055 IR Inten -- 6.2931 22.9631 0.3013 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 0.00 0.01 0.03 0.01 0.00 0.07 2 6 0.00 0.04 0.08 0.00 0.00 -0.01 -0.01 -0.03 -0.07 3 6 0.03 -0.03 0.02 -0.04 -0.04 -0.02 -0.04 0.07 -0.03 4 6 -0.03 -0.03 -0.02 -0.04 0.04 -0.02 0.04 0.07 0.03 5 6 0.00 0.04 -0.08 0.00 0.00 -0.01 0.01 -0.03 0.07 6 1 -0.12 0.18 -0.06 0.13 0.25 0.39 0.13 -0.34 -0.04 7 1 -0.07 0.14 -0.04 0.34 0.28 -0.17 -0.05 -0.28 0.11 8 1 0.08 0.13 0.04 0.33 -0.28 -0.17 0.05 -0.29 -0.12 9 1 0.12 0.17 0.08 0.12 -0.26 0.39 -0.13 -0.34 0.04 10 1 -0.01 -0.26 -0.17 -0.01 -0.03 -0.03 0.01 0.15 0.08 11 1 0.01 -0.26 0.16 -0.01 0.03 -0.03 -0.01 0.15 -0.08 12 6 -0.02 -0.02 0.04 0.00 -0.01 0.03 -0.01 0.00 -0.07 13 6 0.06 0.04 0.02 -0.01 0.01 -0.01 0.06 0.02 0.02 14 6 -0.06 0.04 -0.02 -0.01 -0.01 -0.01 -0.06 0.02 -0.02 15 8 -0.04 -0.02 -0.01 0.01 0.00 0.00 -0.02 -0.02 0.00 16 8 0.04 -0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 17 6 0.00 0.11 0.00 0.02 0.00 0.01 0.00 0.09 0.00 18 1 0.14 -0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 0.04 19 1 -0.14 -0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 -0.04 20 1 0.08 -0.15 0.07 0.02 0.05 -0.03 0.29 -0.04 0.01 21 1 -0.08 -0.15 -0.07 0.03 -0.04 -0.03 -0.29 -0.04 -0.01 22 1 0.00 -0.53 0.00 -0.03 0.01 -0.16 0.00 -0.37 0.00 23 1 0.00 -0.48 0.00 -0.17 0.01 -0.03 0.00 -0.33 0.00 49 50 51 A A A Frequencies -- 1312.1282 1332.5623 1746.5671 Red. masses -- 1.7616 1.7887 8.3668 Frc consts -- 1.7869 1.8714 15.0377 IR Inten -- 19.8192 16.6904 0.0082 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.14 -0.02 -0.06 -0.08 0.00 -0.04 0.00 2 6 -0.01 0.00 -0.06 0.01 0.05 0.10 0.00 0.57 0.05 3 6 0.03 -0.06 -0.01 -0.07 0.07 -0.02 0.00 0.01 0.00 4 6 0.02 0.06 -0.01 0.07 0.07 0.02 0.00 -0.01 0.00 5 6 -0.01 0.00 -0.06 -0.01 0.05 -0.10 0.00 -0.57 0.05 6 1 -0.13 0.04 -0.18 0.18 -0.28 0.10 0.00 -0.01 0.00 7 1 -0.39 0.16 -0.03 0.27 -0.33 0.09 0.01 -0.01 0.00 8 1 -0.39 -0.16 -0.03 -0.27 -0.33 -0.09 0.01 0.01 0.00 9 1 -0.13 -0.04 -0.18 -0.18 -0.28 -0.10 0.00 0.01 0.00 10 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 -0.02 0.15 -0.29 11 1 0.00 0.11 -0.13 0.02 -0.26 0.15 -0.03 -0.15 -0.29 12 6 0.03 -0.05 0.14 0.02 -0.06 0.08 0.00 0.04 0.00 13 6 -0.03 0.04 -0.01 -0.04 0.02 0.00 0.00 -0.01 0.00 14 6 -0.03 -0.04 -0.01 0.04 0.02 0.00 0.00 0.01 0.00 15 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 -0.02 -0.01 -0.24 19 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 -0.02 0.01 -0.24 20 1 0.27 0.12 -0.08 -0.18 -0.08 0.04 -0.01 -0.01 0.01 21 1 0.27 -0.12 -0.08 0.18 -0.08 -0.04 -0.01 0.01 0.01 22 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 23 1 -0.07 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2660.6060 2666.6610 2688.7059 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5444 4.5300 4.6515 IR Inten -- 22.5335 0.1317 66.7195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.03 0.00 -0.06 4 6 0.00 0.00 0.00 -0.02 0.00 0.05 0.03 0.00 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.40 -0.18 0.24 -0.39 -0.18 0.23 7 1 0.00 0.00 0.00 0.08 0.18 0.46 0.08 0.19 0.46 8 1 0.00 0.00 0.00 -0.07 0.19 -0.46 0.07 -0.19 0.46 9 1 0.00 0.00 0.00 0.40 -0.18 -0.24 -0.39 0.18 0.23 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.05 0.00 -0.07 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 -0.01 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.03 -0.06 21 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.03 -0.06 22 1 -0.48 0.00 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 -0.13 0.00 0.86 0.00 0.00 0.00 0.00 0.00 -0.01 55 56 57 A A A Frequencies -- 2695.6939 2702.4051 2705.4279 Red. masses -- 1.0673 1.0623 1.0487 Frc consts -- 4.5697 4.5708 4.5223 IR Inten -- 17.4652 71.0905 40.0485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.01 0.01 0.04 0.02 -0.03 0.02 0.01 -0.01 7 1 0.00 0.01 0.01 -0.01 -0.01 -0.03 0.00 0.00 -0.01 8 1 0.00 0.01 -0.01 -0.01 0.01 -0.03 0.00 0.00 -0.01 9 1 0.02 -0.01 -0.01 0.04 -0.02 -0.02 0.02 -0.01 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.03 0.04 0.00 -0.02 0.04 0.00 -0.01 0.02 14 6 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 0.01 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.05 0.00 -0.02 18 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 19 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.07 0.00 20 1 0.03 0.28 0.64 -0.02 -0.26 -0.58 -0.01 -0.12 -0.26 21 1 -0.03 0.28 -0.65 -0.02 0.26 -0.58 -0.01 0.12 -0.26 22 1 0.00 0.00 0.00 -0.34 0.00 0.08 0.77 0.00 -0.18 23 1 0.00 0.00 0.00 0.05 0.00 -0.22 -0.10 0.00 0.44 58 59 60 A A A Frequencies -- 2717.6196 2719.0731 2748.1375 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6451 4.6534 4.6808 IR Inten -- 97.7411 1.2384 27.3031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.02 -0.01 0.01 0.03 0.02 -0.02 -0.38 -0.17 0.26 7 1 0.00 -0.01 -0.03 0.00 0.02 0.05 -0.05 -0.17 -0.46 8 1 0.00 -0.01 0.03 0.00 -0.02 0.04 0.05 -0.17 0.47 9 1 0.02 -0.01 -0.01 0.03 -0.02 -0.02 0.39 -0.17 -0.27 10 1 0.00 -0.02 0.03 0.00 0.04 -0.05 0.00 0.00 0.00 11 1 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 12 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.71 0.03 0.01 0.68 0.03 0.00 -0.04 0.00 19 1 -0.01 0.69 -0.03 0.01 -0.70 0.03 0.00 -0.04 0.00 20 1 0.00 0.02 0.04 0.00 -0.04 -0.09 0.00 0.00 -0.01 21 1 0.00 0.02 -0.04 0.00 0.04 -0.08 0.00 0.00 0.01 22 1 0.00 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.7830 2766.0230 2778.6497 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6525 4.8301 4.9340 IR Inten -- 55.9867 93.7802 73.7425 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 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 3 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 6 1 0.39 0.17 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 7 1 0.05 0.17 0.47 0.00 0.00 0.00 0.00 -0.01 -0.02 8 1 0.04 -0.17 0.45 0.00 0.00 0.00 0.00 0.01 -0.02 9 1 0.39 -0.17 -0.26 0.00 0.00 0.00 -0.02 0.01 0.01 10 1 0.00 -0.02 0.03 0.05 -0.42 0.56 0.05 -0.42 0.56 11 1 0.00 0.02 0.03 -0.05 -0.42 -0.56 0.05 0.42 0.56 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 19 1 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.355121543.933221700.14371 X 0.99970 -0.00001 0.02439 Y 0.00002 1.00000 -0.00007 Z -0.02439 0.00007 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05094 Rotational constants (GHZ): 2.02699 1.16892 1.06152 Zero-point vibrational energy 485023.6 (Joules/Mol) 115.92342 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.92 266.03 322.27 343.72 456.89 (Kelvin) 507.07 540.67 657.92 759.15 847.70 894.40 992.60 1084.57 1132.32 1201.13 1285.55 1312.64 1330.42 1373.50 1389.57 1390.21 1422.19 1438.99 1488.90 1510.35 1528.00 1536.38 1556.04 1563.24 1595.43 1604.69 1605.07 1646.58 1647.72 1663.36 1703.62 1719.33 1746.84 1750.10 1772.85 1775.94 1821.52 1827.02 1848.06 1856.92 1860.78 1861.53 1865.12 1887.86 1917.26 2512.92 3828.01 3836.73 3868.44 3878.50 3888.15 3892.50 3910.04 3912.13 3953.95 3954.88 3979.69 3997.85 Zero-point correction= 0.184736 (Hartree/Particle) Thermal correction to Energy= 0.193006 Thermal correction to Enthalpy= 0.193950 Thermal correction to Gibbs Free Energy= 0.151864 Sum of electronic and zero-point Energies= 0.070679 Sum of electronic and thermal Energies= 0.078949 Sum of electronic and thermal Enthalpies= 0.079893 Sum of electronic and thermal Free Energies= 0.037807 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.113 34.989 88.577 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.336 29.028 18.372 Vibration 1 0.604 1.948 3.427 Vibration 2 0.631 1.860 2.278 Vibration 3 0.649 1.805 1.927 Vibration 4 0.657 1.781 1.811 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.522 1.056 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.593 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140391D-69 -69.852660 -160.841694 Total V=0 0.131734D+16 15.119699 34.814393 Vib (Bot) 0.347997D-83 -83.458425 -192.170125 Vib (Bot) 1 0.202300D+01 0.305996 0.704582 Vib (Bot) 2 0.108439D+01 0.035186 0.081018 Vib (Bot) 3 0.881621D+00 -0.054718 -0.125993 Vib (Bot) 4 0.821177D+00 -0.085563 -0.197017 Vib (Bot) 5 0.592838D+00 -0.227064 -0.522835 Vib (Bot) 6 0.522675D+00 -0.281768 -0.648795 Vib (Bot) 7 0.482557D+00 -0.316452 -0.728657 Vib (Bot) 8 0.372798D+00 -0.428527 -0.986720 Vib (Bot) 9 0.303773D+00 -0.517451 -1.191474 Vib (Bot) 10 0.256250D+00 -0.591336 -1.361602 Vib (V=0) 0.326538D+02 1.513934 3.485962 Vib (V=0) 1 0.258387D+01 0.412271 0.949290 Vib (V=0) 2 0.169411D+01 0.228942 0.527158 Vib (V=0) 3 0.151354D+01 0.179993 0.414449 Vib (V=0) 4 0.146142D+01 0.164775 0.379410 Vib (V=0) 5 0.127554D+01 0.105693 0.243367 Vib (V=0) 6 0.122332D+01 0.087540 0.201567 Vib (V=0) 7 0.119488D+01 0.077325 0.178047 Vib (V=0) 8 0.112368D+01 0.050643 0.116610 Vib (V=0) 9 0.108505D+01 0.035448 0.081622 Vib (V=0) 10 0.106184D+01 0.026059 0.060003 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547249D+06 5.738185 13.212660 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050155 0.000062402 -0.000021299 2 6 0.000023887 0.000138009 0.000070995 3 6 -0.000058260 -0.000031477 -0.000013260 4 6 -0.000082374 -0.000027384 -0.000043860 5 6 0.000058641 -0.000150247 -0.000019367 6 1 -0.000016886 -0.000014035 -0.000008587 7 1 -0.000023282 -0.000000092 -0.000017802 8 1 -0.000008165 -0.000002849 0.000007085 9 1 -0.000007666 -0.000014407 0.000022810 10 1 0.000001968 0.000000649 0.000015529 11 1 0.000006483 -0.000000576 -0.000000482 12 6 0.000066040 0.000010975 -0.000036732 13 6 0.000027186 -0.000025206 -0.000035333 14 6 -0.000010696 0.000038560 0.000035275 15 8 -0.000056366 0.000008369 0.000050859 16 8 0.000007499 -0.000036846 0.000000641 17 6 0.000011054 0.000006384 -0.000012313 18 1 0.000012326 0.000001114 -0.000019825 19 1 0.000010504 0.000031859 -0.000004791 20 1 -0.000015333 -0.000000823 0.000019465 21 1 0.000005498 -0.000002956 0.000006979 22 1 0.000005298 0.000010913 0.000002928 23 1 -0.000007512 -0.000002337 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150247 RMS 0.000037304 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138525 RMS 0.000021752 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00425 0.00588 0.01010 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03022 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03916 Eigenvalues --- 0.03940 0.04088 0.04772 0.04967 0.05627 Eigenvalues --- 0.05807 0.06163 0.06204 0.06534 0.07037 Eigenvalues --- 0.07176 0.07190 0.07643 0.07919 0.08492 Eigenvalues --- 0.09000 0.09543 0.09741 0.09756 0.10039 Eigenvalues --- 0.14221 0.16119 0.18078 0.22174 0.23158 Eigenvalues --- 0.23597 0.24650 0.25109 0.25214 0.25390 Eigenvalues --- 0.25394 0.25539 0.25611 0.25893 0.26698 Eigenvalues --- 0.27423 0.28019 0.29400 0.30041 0.30082 Eigenvalues --- 0.30591 0.31560 0.33297 0.33950 0.34230 Eigenvalues --- 0.42135 0.46277 0.64244 Angle between quadratic step and forces= 73.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033257 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86167 0.00005 0.00000 0.00008 0.00008 2.86175 R2 2.93719 0.00013 0.00000 0.00033 0.00033 2.93752 R3 2.93548 -0.00005 0.00000 -0.00019 -0.00019 2.93529 R4 2.09213 0.00002 0.00000 0.00006 0.00006 2.09219 R5 2.53459 0.00014 0.00000 0.00023 0.00023 2.53482 R6 2.03744 0.00002 0.00000 0.00003 0.00003 2.03747 R7 2.92250 0.00003 0.00000 0.00006 0.00006 2.92255 R8 2.08714 0.00001 0.00000 -0.00002 -0.00002 2.08711 R9 2.08380 0.00003 0.00000 0.00008 0.00008 2.08388 R10 2.08396 0.00000 0.00000 -0.00008 -0.00008 2.08388 R11 2.08702 0.00002 0.00000 0.00009 0.00009 2.08711 R12 2.93727 0.00011 0.00000 0.00025 0.00025 2.93752 R13 2.03749 0.00000 0.00000 -0.00003 -0.00003 2.03747 R14 2.86165 0.00005 0.00000 0.00011 0.00011 2.86175 R15 2.93529 0.00000 0.00000 0.00001 0.00001 2.93529 R16 2.09216 0.00001 0.00000 0.00003 0.00003 2.09219 R17 2.94543 0.00004 0.00000 0.00011 0.00011 2.94554 R18 2.72901 -0.00004 0.00000 -0.00008 -0.00008 2.72893 R19 2.09021 -0.00001 0.00000 -0.00005 -0.00005 2.09015 R20 2.72898 -0.00001 0.00000 -0.00005 -0.00005 2.72893 R21 2.09017 0.00000 0.00000 -0.00001 -0.00001 2.09015 R22 2.72116 0.00000 0.00000 -0.00004 -0.00004 2.72112 R23 2.72117 -0.00001 0.00000 -0.00005 -0.00005 2.72112 R24 2.07524 0.00001 0.00000 0.00002 0.00002 2.07526 R25 2.07684 0.00000 0.00000 0.00001 0.00001 2.07685 A1 1.87203 0.00002 0.00000 0.00027 0.00027 1.87230 A2 1.90144 0.00000 0.00000 -0.00007 -0.00007 1.90137 A3 1.95859 -0.00001 0.00000 0.00001 0.00001 1.95860 A4 1.85053 -0.00001 0.00000 -0.00012 -0.00012 1.85041 A5 1.94960 0.00001 0.00000 0.00009 0.00009 1.94969 A6 1.92742 -0.00001 0.00000 -0.00018 -0.00018 1.92724 A7 2.00105 -0.00001 0.00000 0.00003 0.00003 2.00108 A8 2.07704 0.00001 0.00000 0.00002 0.00002 2.07706 A9 2.20510 0.00000 0.00000 -0.00005 -0.00005 2.20505 A10 1.91807 0.00000 0.00000 0.00004 0.00004 1.91811 A11 1.90638 0.00001 0.00000 0.00017 0.00017 1.90655 A12 1.92603 0.00001 0.00000 0.00001 0.00001 1.92603 A13 1.92462 -0.00001 0.00000 -0.00008 -0.00008 1.92455 A14 1.93442 -0.00001 0.00000 -0.00009 -0.00009 1.93433 A15 1.85328 0.00000 0.00000 -0.00006 -0.00006 1.85323 A16 1.93426 -0.00001 0.00000 0.00007 0.00007 1.93433 A17 1.92469 0.00000 0.00000 -0.00014 -0.00014 1.92455 A18 1.91821 0.00000 0.00000 -0.00009 -0.00009 1.91811 A19 1.85310 0.00000 0.00000 0.00013 0.00013 1.85323 A20 1.92590 0.00001 0.00000 0.00014 0.00014 1.92603 A21 1.90664 0.00000 0.00000 -0.00009 -0.00009 1.90655 A22 2.20502 0.00001 0.00000 0.00003 0.00003 2.20505 A23 2.00119 -0.00002 0.00000 -0.00010 -0.00010 2.00108 A24 2.07698 0.00001 0.00000 0.00007 0.00007 2.07706 A25 1.87242 0.00002 0.00000 -0.00012 -0.00012 1.87230 A26 1.85022 -0.00001 0.00000 0.00019 0.00019 1.85041 A27 1.94964 0.00000 0.00000 0.00005 0.00005 1.94969 A28 1.90140 -0.00001 0.00000 -0.00003 -0.00003 1.90137 A29 1.95850 -0.00001 0.00000 0.00010 0.00010 1.95860 A30 1.92743 0.00001 0.00000 -0.00019 -0.00019 1.92724 A31 1.91409 0.00002 0.00000 0.00014 0.00014 1.91422 A32 1.94938 0.00000 0.00000 -0.00022 -0.00022 1.94916 A33 1.95554 -0.00001 0.00000 0.00002 0.00002 1.95555 A34 1.83193 -0.00002 0.00000 -0.00010 -0.00010 1.83183 A35 1.99408 0.00000 0.00000 0.00004 0.00004 1.99413 A36 1.81327 0.00001 0.00000 0.00009 0.00009 1.81336 A37 1.91434 0.00001 0.00000 -0.00012 -0.00012 1.91422 A38 1.94922 -0.00001 0.00000 -0.00006 -0.00006 1.94916 A39 1.95566 -0.00001 0.00000 -0.00010 -0.00010 1.95555 A40 1.83182 0.00000 0.00000 0.00001 0.00001 1.83183 A41 1.99393 0.00000 0.00000 0.00020 0.00020 1.99413 A42 1.81327 0.00001 0.00000 0.00009 0.00009 1.81336 A43 1.89996 0.00003 0.00000 0.00019 0.00019 1.90015 A44 1.90009 0.00001 0.00000 0.00006 0.00006 1.90015 A45 1.85485 -0.00001 0.00000 -0.00006 -0.00006 1.85478 A46 1.87252 0.00001 0.00000 0.00013 0.00013 1.87265 A47 1.91542 0.00000 0.00000 -0.00006 -0.00006 1.91536 A48 1.87265 0.00000 0.00000 0.00000 0.00000 1.87265 A49 1.91540 0.00000 0.00000 -0.00004 -0.00004 1.91536 A50 2.02502 0.00000 0.00000 0.00002 0.00002 2.02505 D1 1.00692 -0.00002 0.00000 -0.00056 -0.00056 1.00636 D2 -2.13512 -0.00001 0.00000 -0.00022 -0.00022 -2.13535 D3 -0.98887 -0.00001 0.00000 -0.00052 -0.00052 -0.98939 D4 2.15227 -0.00001 0.00000 -0.00019 -0.00019 2.15208 D5 -3.12882 0.00001 0.00000 -0.00025 -0.00025 -3.12907 D6 0.01232 0.00001 0.00000 0.00008 0.00008 0.01240 D7 -0.95609 0.00000 0.00000 0.00052 0.00052 -0.95556 D8 1.15746 0.00000 0.00000 0.00056 0.00056 1.15802 D9 -3.09458 0.00001 0.00000 0.00060 0.00060 -3.09399 D10 1.07361 0.00000 0.00000 0.00051 0.00051 1.07412 D11 -3.09603 0.00000 0.00000 0.00055 0.00055 -3.09548 D12 -1.06489 0.00001 0.00000 0.00059 0.00059 -1.06430 D13 -3.10907 -0.00001 0.00000 0.00027 0.00027 -3.10880 D14 -0.99552 -0.00001 0.00000 0.00031 0.00031 -0.99521 D15 1.03562 0.00000 0.00000 0.00034 0.00034 1.03596 D16 0.93838 0.00001 0.00000 0.00002 0.00002 0.93841 D17 -1.08488 0.00002 0.00000 0.00012 0.00012 -1.08476 D18 -3.11109 0.00002 0.00000 0.00011 0.00011 -3.11097 D19 -1.07136 0.00000 0.00000 -0.00019 -0.00019 -1.07155 D20 -3.09462 0.00000 0.00000 -0.00009 -0.00009 -3.09471 D21 1.16236 0.00001 0.00000 -0.00010 -0.00010 1.16226 D22 3.09697 0.00000 0.00000 -0.00012 -0.00012 3.09684 D23 1.07370 0.00000 0.00000 -0.00002 -0.00002 1.07368 D24 -0.95250 0.00000 0.00000 -0.00003 -0.00003 -0.95253 D25 3.14133 0.00000 0.00000 0.00013 0.00013 3.14146 D26 -0.00056 0.00001 0.00000 0.00057 0.00057 0.00000 D27 0.00023 -0.00001 0.00000 -0.00023 -0.00023 0.00000 D28 3.14152 0.00000 0.00000 0.00020 0.00020 -3.14146 D29 -2.13279 0.00000 0.00000 -0.00072 -0.00072 -2.13351 D30 2.10357 0.00000 0.00000 -0.00083 -0.00083 2.10274 D31 0.00056 0.00000 0.00000 -0.00056 -0.00056 0.00000 D32 2.04785 -0.00001 0.00000 -0.00091 -0.00091 2.04694 D33 0.00102 -0.00001 0.00000 -0.00102 -0.00102 0.00000 D34 -2.10199 -0.00001 0.00000 -0.00075 -0.00075 -2.10274 D35 0.00074 0.00000 0.00000 -0.00074 -0.00074 0.00000 D36 -2.04609 0.00001 0.00000 -0.00085 -0.00085 -2.04694 D37 2.13409 0.00000 0.00000 -0.00058 -0.00058 2.13351 D38 0.95501 0.00001 0.00000 0.00055 0.00055 0.95556 D39 -1.07467 0.00002 0.00000 0.00055 0.00055 -1.07412 D40 3.10817 0.00001 0.00000 0.00063 0.00063 3.10880 D41 3.09332 0.00000 0.00000 0.00066 0.00066 3.09398 D42 1.06364 0.00001 0.00000 0.00066 0.00066 1.06430 D43 -1.03671 0.00000 0.00000 0.00074 0.00074 -1.03596 D44 -1.15887 0.00001 0.00000 0.00084 0.00084 -1.15803 D45 3.09464 0.00002 0.00000 0.00084 0.00084 3.09548 D46 0.99429 0.00001 0.00000 0.00092 0.00092 0.99521 D47 -1.00580 -0.00001 0.00000 -0.00057 -0.00057 -1.00636 D48 0.98981 -0.00002 0.00000 -0.00042 -0.00042 0.98939 D49 3.12968 -0.00002 0.00000 -0.00061 -0.00061 3.12907 D50 2.13552 0.00000 0.00000 -0.00017 -0.00017 2.13535 D51 -2.15206 -0.00001 0.00000 -0.00002 -0.00002 -2.15208 D52 -0.01219 -0.00001 0.00000 -0.00021 -0.00021 -0.01240 D53 1.07173 0.00000 0.00000 -0.00018 -0.00018 1.07155 D54 3.09506 -0.00001 0.00000 -0.00035 -0.00035 3.09471 D55 -1.16190 0.00000 0.00000 -0.00036 -0.00036 -1.16226 D56 -0.93828 -0.00001 0.00000 -0.00013 -0.00013 -0.93841 D57 1.08505 -0.00002 0.00000 -0.00030 -0.00030 1.08476 D58 3.11128 -0.00002 0.00000 -0.00031 -0.00031 3.11097 D59 -3.09673 0.00000 0.00000 -0.00011 -0.00011 -3.09684 D60 -1.07340 -0.00001 0.00000 -0.00028 -0.00028 -1.07368 D61 0.95283 0.00000 0.00000 -0.00029 -0.00029 0.95253 D62 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D63 2.09618 -0.00001 0.00000 0.00005 0.00005 2.09623 D64 -2.21247 0.00001 0.00000 0.00026 0.00026 -2.21221 D65 -2.09665 0.00001 0.00000 0.00042 0.00042 -2.09623 D66 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D67 1.97424 0.00001 0.00000 0.00050 0.00050 1.97474 D68 2.21186 0.00000 0.00000 0.00035 0.00035 2.21221 D69 -1.97497 -0.00001 0.00000 0.00022 0.00022 -1.97474 D70 -0.00043 0.00001 0.00000 0.00043 0.00043 0.00000 D71 -1.81279 -0.00001 0.00000 -0.00032 -0.00032 -1.81311 D72 0.26008 0.00000 0.00000 -0.00033 -0.00033 0.25975 D73 2.35920 0.00000 0.00000 -0.00028 -0.00028 2.35891 D74 1.81342 0.00001 0.00000 -0.00031 -0.00031 1.81312 D75 -0.25961 0.00000 0.00000 -0.00014 -0.00014 -0.25975 D76 -2.35851 -0.00001 0.00000 -0.00041 -0.00041 -2.35891 D77 -0.42668 0.00000 0.00000 0.00026 0.00026 -0.42642 D78 -2.42566 0.00000 0.00000 0.00023 0.00023 -2.42543 D79 1.64329 -0.00001 0.00000 0.00015 0.00015 1.64345 D80 0.42651 -0.00001 0.00000 -0.00009 -0.00009 0.42642 D81 2.42540 0.00000 0.00000 0.00003 0.00003 2.42543 D82 -1.64348 0.00000 0.00000 0.00003 0.00003 -1.64345 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001557 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-1.617298D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5543 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.5534 -DE/DX = -0.0001 ! ! R4 R(1,19) 1.1071 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3412 -DE/DX = 0.0001 ! ! R6 R(2,10) 1.0782 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5465 -DE/DX = 0.0 ! ! R8 R(3,6) 1.1045 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1027 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1028 -DE/DX = 0.0 ! ! R11 R(4,9) 1.1044 -DE/DX = 0.0 ! ! R12 R(4,12) 1.5543 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0782 -DE/DX = 0.0 ! ! R14 R(5,12) 1.5143 -DE/DX = 0.0 ! ! R15 R(12,13) 1.5533 -DE/DX = 0.0 ! ! R16 R(12,18) 1.1071 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5587 -DE/DX = 0.0 ! ! R18 R(13,15) 1.4441 -DE/DX = 0.0 ! ! R19 R(13,21) 1.1061 -DE/DX = 0.0 ! ! R20 R(14,16) 1.4441 -DE/DX = 0.0 ! ! R21 R(14,20) 1.1061 -DE/DX = 0.0 ! ! R22 R(15,17) 1.44 -DE/DX = 0.0 ! ! R23 R(16,17) 1.44 -DE/DX = 0.0 ! ! R24 R(17,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(17,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.2597 -DE/DX = 0.0 ! ! A2 A(2,1,14) 108.9446 -DE/DX = 0.0 ! ! A3 A(2,1,19) 112.2188 -DE/DX = 0.0 ! ! A4 A(3,1,14) 106.0273 -DE/DX = 0.0 ! ! A5 A(3,1,19) 111.7037 -DE/DX = 0.0 ! ! A6 A(14,1,19) 110.4331 -DE/DX = 0.0 ! ! A7 A(1,2,5) 114.6518 -DE/DX = 0.0 ! ! A8 A(1,2,10) 119.0054 -DE/DX = 0.0 ! ! A9 A(5,2,10) 126.3428 -DE/DX = 0.0 ! ! A10 A(1,3,4) 109.8973 -DE/DX = 0.0 ! ! A11 A(1,3,6) 109.2276 -DE/DX = 0.0 ! ! A12 A(1,3,7) 110.3531 -DE/DX = 0.0 ! ! A13 A(4,3,6) 110.2728 -DE/DX = 0.0 ! ! A14 A(4,3,7) 110.8339 -DE/DX = 0.0 ! ! A15 A(6,3,7) 106.1854 -DE/DX = 0.0 ! ! A16 A(3,4,8) 110.8251 -DE/DX = 0.0 ! ! A17 A(3,4,9) 110.2767 -DE/DX = 0.0 ! ! A18 A(3,4,12) 109.9051 -DE/DX = 0.0 ! ! A19 A(8,4,9) 106.1748 -DE/DX = 0.0 ! ! A20 A(8,4,12) 110.3457 -DE/DX = 0.0 ! ! A21 A(9,4,12) 109.2426 -DE/DX = 0.0 ! ! A22 A(2,5,11) 126.3382 -DE/DX = 0.0 ! ! A23 A(2,5,12) 114.6595 -DE/DX = 0.0 ! ! A24 A(11,5,12) 119.0023 -DE/DX = 0.0 ! ! A25 A(4,12,5) 107.2817 -DE/DX = 0.0 ! ! A26 A(4,12,13) 106.0096 -DE/DX = 0.0 ! ! A27 A(4,12,18) 111.7061 -DE/DX = 0.0 ! ! A28 A(5,12,13) 108.9423 -DE/DX = 0.0 ! ! A29 A(5,12,18) 112.2137 -DE/DX = 0.0 ! ! A30 A(13,12,18) 110.4335 -DE/DX = 0.0 ! ! A31 A(12,13,14) 109.669 -DE/DX = 0.0 ! ! A32 A(12,13,15) 111.691 -DE/DX = 0.0 ! ! A33 A(12,13,21) 112.044 -DE/DX = 0.0 ! ! A34 A(14,13,15) 104.9621 -DE/DX = 0.0 ! ! A35 A(14,13,21) 114.2525 -DE/DX = 0.0 ! ! A36 A(15,13,21) 103.8928 -DE/DX = 0.0 ! ! A37 A(1,14,13) 109.6837 -DE/DX = 0.0 ! ! A38 A(1,14,16) 111.682 -DE/DX = 0.0 ! ! A39 A(1,14,20) 112.0509 -DE/DX = 0.0 ! ! A40 A(13,14,16) 104.9558 -DE/DX = 0.0 ! ! A41 A(13,14,20) 114.2437 -DE/DX = 0.0 ! ! A42 A(16,14,20) 103.8929 -DE/DX = 0.0 ! ! A43 A(13,15,17) 108.8596 -DE/DX = 0.0 ! ! A44 A(14,16,17) 108.8671 -DE/DX = 0.0 ! ! A45 A(15,17,16) 106.275 -DE/DX = 0.0 ! ! A46 A(15,17,22) 107.2876 -DE/DX = 0.0 ! ! A47 A(15,17,23) 109.7456 -DE/DX = 0.0 ! ! A48 A(16,17,22) 107.295 -DE/DX = 0.0 ! ! A49 A(16,17,23) 109.7443 -DE/DX = 0.0 ! ! A50 A(22,17,23) 116.0252 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 57.6924 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) -122.3336 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -56.658 -DE/DX = 0.0 ! ! D4 D(14,1,2,10) 123.316 -DE/DX = 0.0 ! ! D5 D(19,1,2,5) -179.2681 -DE/DX = 0.0 ! ! D6 D(19,1,2,10) 0.7059 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) -54.7797 -DE/DX = 0.0 ! ! D8 D(2,1,3,6) 66.3177 -DE/DX = 0.0 ! ! D9 D(2,1,3,7) -177.3065 -DE/DX = 0.0 ! ! D10 D(14,1,3,4) 61.5132 -DE/DX = 0.0 ! ! D11 D(14,1,3,6) -177.3894 -DE/DX = 0.0 ! ! D12 D(14,1,3,7) -61.0136 -DE/DX = 0.0 ! ! D13 D(19,1,3,4) -178.1366 -DE/DX = 0.0 ! ! D14 D(19,1,3,6) -57.0392 -DE/DX = 0.0 ! ! D15 D(19,1,3,7) 59.3366 -DE/DX = 0.0 ! ! D16 D(2,1,14,13) 53.7654 -DE/DX = 0.0 ! ! D17 D(2,1,14,16) -62.1592 -DE/DX = 0.0 ! ! D18 D(2,1,14,20) -178.252 -DE/DX = 0.0 ! ! D19 D(3,1,14,13) -61.3842 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) -177.3087 -DE/DX = 0.0 ! ! D21 D(3,1,14,20) 66.5984 -DE/DX = 0.0 ! ! D22 D(19,1,14,13) 177.4432 -DE/DX = 0.0 ! ! D23 D(19,1,14,16) 61.5187 -DE/DX = 0.0 ! ! D24 D(19,1,14,20) -54.5742 -DE/DX = 0.0 ! ! D25 D(1,2,5,11) 179.985 -DE/DX = 0.0 ! ! D26 D(1,2,5,12) -0.0324 -DE/DX = 0.0 ! ! D27 D(10,2,5,11) 0.0132 -DE/DX = 0.0 ! ! D28 D(10,2,5,12) -180.0041 -DE/DX = 0.0 ! ! D29 D(1,3,4,8) -122.1997 -DE/DX = 0.0 ! ! D30 D(1,3,4,9) 120.5258 -DE/DX = 0.0 ! ! D31 D(1,3,4,12) 0.0323 -DE/DX = 0.0 ! ! D32 D(6,3,4,8) 117.333 -DE/DX = 0.0 ! ! D33 D(6,3,4,9) 0.0584 -DE/DX = 0.0 ! ! D34 D(6,3,4,12) -120.4351 -DE/DX = 0.0 ! ! D35 D(7,3,4,8) 0.0423 -DE/DX = 0.0 ! ! D36 D(7,3,4,9) -117.2322 -DE/DX = 0.0 ! ! D37 D(7,3,4,12) 122.2743 -DE/DX = 0.0 ! ! D38 D(3,4,12,5) 54.7182 -DE/DX = 0.0 ! ! D39 D(3,4,12,13) -61.5739 -DE/DX = 0.0 ! ! D40 D(3,4,12,18) 178.0852 -DE/DX = 0.0 ! ! D41 D(8,4,12,5) 177.2342 -DE/DX = 0.0 ! ! D42 D(8,4,12,13) 60.9421 -DE/DX = 0.0 ! ! D43 D(8,4,12,18) -59.3988 -DE/DX = 0.0 ! ! D44 D(9,4,12,5) -66.3983 -DE/DX = 0.0 ! ! D45 D(9,4,12,13) 177.3095 -DE/DX = 0.0 ! ! D46 D(9,4,12,18) 56.9686 -DE/DX = 0.0 ! ! D47 D(2,5,12,4) -57.628 -DE/DX = 0.0 ! ! D48 D(2,5,12,13) 56.712 -DE/DX = 0.0 ! ! D49 D(2,5,12,18) 179.3177 -DE/DX = 0.0 ! ! D50 D(11,5,12,4) 122.356 -DE/DX = 0.0 ! ! D51 D(11,5,12,13) -123.304 -DE/DX = 0.0 ! ! D52 D(11,5,12,18) -0.6983 -DE/DX = 0.0 ! ! D53 D(4,12,13,14) 61.4054 -DE/DX = 0.0 ! ! D54 D(4,12,13,15) 177.3339 -DE/DX = 0.0 ! ! D55 D(4,12,13,21) -66.5719 -DE/DX = 0.0 ! ! D56 D(5,12,13,14) -53.7595 -DE/DX = 0.0 ! ! D57 D(5,12,13,15) 62.169 -DE/DX = 0.0 ! ! D58 D(5,12,13,21) 178.2632 -DE/DX = 0.0 ! ! D59 D(18,12,13,14) -177.4297 -DE/DX = 0.0 ! ! D60 D(18,12,13,15) -61.5011 -DE/DX = 0.0 ! ! D61 D(18,12,13,21) 54.593 -DE/DX = 0.0 ! ! D62 D(12,13,14,1) -0.0101 -DE/DX = 0.0 ! ! D63 D(12,13,14,16) 120.1024 -DE/DX = 0.0 ! ! D64 D(12,13,14,20) -126.765 -DE/DX = 0.0 ! ! D65 D(15,13,14,1) -120.1292 -DE/DX = 0.0 ! ! D66 D(15,13,14,16) -0.0167 -DE/DX = 0.0 ! ! D67 D(15,13,14,20) 113.1159 -DE/DX = 0.0 ! ! D68 D(21,13,14,1) 126.7303 -DE/DX = 0.0 ! ! D69 D(21,13,14,16) -113.1572 -DE/DX = 0.0 ! ! D70 D(21,13,14,20) -0.0246 -DE/DX = 0.0 ! ! D71 D(12,13,15,17) -103.8654 -DE/DX = 0.0 ! ! D72 D(14,13,15,17) 14.9015 -DE/DX = 0.0 ! ! D73 D(21,13,15,17) 135.1722 -DE/DX = 0.0 ! ! D74 D(1,14,16,17) 103.9015 -DE/DX = 0.0 ! ! D75 D(13,14,16,17) -14.8744 -DE/DX = 0.0 ! ! D76 D(20,14,16,17) -135.1324 -DE/DX = 0.0 ! ! D77 D(13,15,17,16) -24.447 -DE/DX = 0.0 ! ! D78 D(13,15,17,22) -138.98 -DE/DX = 0.0 ! ! D79 D(13,15,17,23) 94.1538 -DE/DX = 0.0 ! ! D80 D(14,16,17,15) 24.4373 -DE/DX = 0.0 ! ! D81 D(14,16,17,22) 138.9652 -DE/DX = 0.0 ! ! 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LONDON, 1891 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 21:33:22 2017.