Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8856. 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 20-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_product_b3lyp_631g.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.23839 -1.25387 0. C -1.23789 1.35088 0.00149 C -0.02756 -0.73002 -0.82077 H 0.01077 -1.18186 -1.83039 C -0.02746 0.82751 -0.82017 H 0.01029 1.28018 -1.82947 H -1.26317 2.45767 -0.00893 H -1.26412 -2.36061 -0.01172 C -1.1384 0.81975 1.45497 H -0.21965 1.21401 1.92503 H -1.98498 1.20673 2.04786 C -1.1387 -0.72439 1.45411 H -0.22001 -1.11951 1.92359 H -1.98534 -1.11173 2.04664 C -2.4665 -0.62194 -0.62914 H -3.24694 -1.25892 -1.01337 C -2.46635 0.72013 -0.62822 H -3.24657 1.35779 -1.01174 O 1.22988 -1.10927 -0.22119 O 1.23045 1.20608 -0.22127 C 1.84931 0.04835 0.36682 H 1.6733 0.04835 1.45174 H 2.90439 0.04817 0.05777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5538 estimate D2E/DX2 ! ! R2 R(1,8) 1.1071 estimate D2E/DX2 ! ! R3 R(1,12) 1.5507 estimate D2E/DX2 ! ! R4 R(1,15) 1.5177 estimate D2E/DX2 ! ! R5 R(2,5) 1.5538 estimate D2E/DX2 ! ! R6 R(2,7) 1.1071 estimate D2E/DX2 ! ! R7 R(2,9) 1.5507 estimate D2E/DX2 ! ! R8 R(2,17) 1.5177 estimate D2E/DX2 ! ! R9 R(3,4) 1.1068 estimate D2E/DX2 ! ! R10 R(3,5) 1.5575 estimate D2E/DX2 ! ! R11 R(3,19) 1.4438 estimate D2E/DX2 ! ! R12 R(5,6) 1.1068 estimate D2E/DX2 ! ! R13 R(5,20) 1.4437 estimate D2E/DX2 ! ! R14 R(9,10) 1.1048 estimate D2E/DX2 ! ! R15 R(9,11) 1.1036 estimate D2E/DX2 ! ! R16 R(9,12) 1.5441 estimate D2E/DX2 ! ! R17 R(12,13) 1.1048 estimate D2E/DX2 ! ! R18 R(12,14) 1.1036 estimate D2E/DX2 ! ! R19 R(15,16) 1.0782 estimate D2E/DX2 ! ! R20 R(15,17) 1.3421 estimate D2E/DX2 ! ! R21 R(17,18) 1.0782 estimate D2E/DX2 ! ! R22 R(19,21) 1.4386 estimate D2E/DX2 ! ! R23 R(20,21) 1.4385 estimate D2E/DX2 ! ! R24 R(21,22) 1.0991 estimate D2E/DX2 ! ! R25 R(21,23) 1.0994 estimate D2E/DX2 ! ! A1 A(3,1,8) 110.4602 estimate D2E/DX2 ! ! A2 A(3,1,12) 109.2762 estimate D2E/DX2 ! ! A3 A(3,1,15) 105.7378 estimate D2E/DX2 ! ! A4 A(8,1,12) 110.6558 estimate D2E/DX2 ! ! A5 A(8,1,15) 113.1439 estimate D2E/DX2 ! ! A6 A(12,1,15) 107.3714 estimate D2E/DX2 ! ! A7 A(5,2,7) 110.4595 estimate D2E/DX2 ! ! A8 A(5,2,9) 109.2878 estimate D2E/DX2 ! ! A9 A(5,2,17) 105.7334 estimate D2E/DX2 ! ! A10 A(7,2,9) 110.6522 estimate D2E/DX2 ! ! A11 A(7,2,17) 113.1465 estimate D2E/DX2 ! ! A12 A(9,2,17) 107.3664 estimate D2E/DX2 ! ! A13 A(1,3,4) 111.7906 estimate D2E/DX2 ! ! A14 A(1,3,5) 109.6939 estimate D2E/DX2 ! ! A15 A(1,3,19) 111.7635 estimate D2E/DX2 ! ! A16 A(4,3,5) 114.1173 estimate D2E/DX2 ! ! A17 A(4,3,19) 103.9706 estimate D2E/DX2 ! ! A18 A(5,3,19) 105.2164 estimate D2E/DX2 ! ! A19 A(2,5,3) 109.694 estimate D2E/DX2 ! ! A20 A(2,5,6) 111.7797 estimate D2E/DX2 ! ! A21 A(2,5,20) 111.782 estimate D2E/DX2 ! ! A22 A(3,5,6) 114.1187 estimate D2E/DX2 ! ! A23 A(3,5,20) 105.2146 estimate D2E/DX2 ! ! A24 A(6,5,20) 103.9648 estimate D2E/DX2 ! ! A25 A(2,9,10) 109.2649 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.5259 estimate D2E/DX2 ! ! A27 A(2,9,12) 109.9975 estimate D2E/DX2 ! ! A28 A(10,9,11) 106.5126 estimate D2E/DX2 ! ! A29 A(10,9,12) 110.9328 estimate D2E/DX2 ! ! A30 A(11,9,12) 110.5359 estimate D2E/DX2 ! ! A31 A(1,12,9) 109.9972 estimate D2E/DX2 ! ! A32 A(1,12,13) 109.2579 estimate D2E/DX2 ! ! A33 A(1,12,14) 109.5302 estimate D2E/DX2 ! ! A34 A(9,12,13) 110.9312 estimate D2E/DX2 ! ! A35 A(9,12,14) 110.5382 estimate D2E/DX2 ! ! A36 A(13,12,14) 106.515 estimate D2E/DX2 ! ! A37 A(1,15,16) 119.1745 estimate D2E/DX2 ! ! A38 A(1,15,17) 114.5817 estimate D2E/DX2 ! ! A39 A(16,15,17) 126.2371 estimate D2E/DX2 ! ! A40 A(2,17,15) 114.5806 estimate D2E/DX2 ! ! A41 A(2,17,18) 119.1782 estimate D2E/DX2 ! ! A42 A(15,17,18) 126.2349 estimate D2E/DX2 ! ! A43 A(3,19,21) 109.4738 estimate D2E/DX2 ! ! A44 A(5,20,21) 109.4755 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1751 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5433 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3487 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.552 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3418 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5414 estimate D2E/DX2 ! ! D1 D(8,1,3,4) 51.0638 estimate D2E/DX2 ! ! D2 D(8,1,3,5) 178.6882 estimate D2E/DX2 ! ! D3 D(8,1,3,19) -65.0122 estimate D2E/DX2 ! ! D4 D(12,1,3,4) 173.0252 estimate D2E/DX2 ! ! D5 D(12,1,3,5) -59.3505 estimate D2E/DX2 ! ! D6 D(12,1,3,19) 56.9492 estimate D2E/DX2 ! ! D7 D(15,1,3,4) -71.6867 estimate D2E/DX2 ! ! D8 D(15,1,3,5) 55.9376 estimate D2E/DX2 ! ! D9 D(15,1,3,19) 172.2373 estimate D2E/DX2 ! ! D10 D(3,1,12,9) 59.5224 estimate D2E/DX2 ! ! D11 D(3,1,12,13) -62.4723 estimate D2E/DX2 ! ! D12 D(3,1,12,14) -178.7948 estimate D2E/DX2 ! ! D13 D(8,1,12,9) -178.6341 estimate D2E/DX2 ! ! D14 D(8,1,12,13) 59.3712 estimate D2E/DX2 ! ! D15 D(8,1,12,14) -56.9512 estimate D2E/DX2 ! ! D16 D(15,1,12,9) -54.7129 estimate D2E/DX2 ! ! D17 D(15,1,12,13) -176.7076 estimate D2E/DX2 ! ! D18 D(15,1,12,14) 66.9699 estimate D2E/DX2 ! ! D19 D(3,1,15,16) 121.7956 estimate D2E/DX2 ! ! D20 D(3,1,15,17) -59.0835 estimate D2E/DX2 ! ! D21 D(8,1,15,16) 0.7707 estimate D2E/DX2 ! ! D22 D(8,1,15,17) 179.8917 estimate D2E/DX2 ! ! D23 D(12,1,15,16) -121.6192 estimate D2E/DX2 ! ! D24 D(12,1,15,17) 57.5017 estimate D2E/DX2 ! ! D25 D(7,2,5,3) -178.718 estimate D2E/DX2 ! ! D26 D(7,2,5,6) -51.1 estimate D2E/DX2 ! ! D27 D(7,2,5,20) 64.9736 estimate D2E/DX2 ! ! D28 D(9,2,5,3) 59.318 estimate D2E/DX2 ! ! D29 D(9,2,5,6) -173.064 estimate D2E/DX2 ! ! D30 D(9,2,5,20) -56.9905 estimate D2E/DX2 ! ! D31 D(17,2,5,3) -55.9675 estimate D2E/DX2 ! ! D32 D(17,2,5,6) 71.6505 estimate D2E/DX2 ! ! D33 D(17,2,5,20) -172.2759 estimate D2E/DX2 ! ! D34 D(5,2,9,10) 62.4847 estimate D2E/DX2 ! ! D35 D(5,2,9,11) 178.8058 estimate D2E/DX2 ! ! D36 D(5,2,9,12) -59.5168 estimate D2E/DX2 ! ! D37 D(7,2,9,10) -59.3633 estimate D2E/DX2 ! ! D38 D(7,2,9,11) 56.9578 estimate D2E/DX2 ! ! D39 D(7,2,9,12) 178.6351 estimate D2E/DX2 ! ! D40 D(17,2,9,10) 176.7179 estimate D2E/DX2 ! ! D41 D(17,2,9,11) -66.961 estimate D2E/DX2 ! ! D42 D(17,2,9,12) 54.7164 estimate D2E/DX2 ! ! D43 D(5,2,17,15) 59.0692 estimate D2E/DX2 ! ! D44 D(5,2,17,18) -121.7847 estimate D2E/DX2 ! ! D45 D(7,2,17,15) -179.9083 estimate D2E/DX2 ! ! D46 D(7,2,17,18) -0.7621 estimate D2E/DX2 ! ! D47 D(9,2,17,15) -57.5247 estimate D2E/DX2 ! ! D48 D(9,2,17,18) 121.6214 estimate D2E/DX2 ! ! D49 D(1,3,5,2) 0.0227 estimate D2E/DX2 ! ! D50 D(1,3,5,6) -126.2789 estimate D2E/DX2 ! ! D51 D(1,3,5,20) 120.4067 estimate D2E/DX2 ! ! D52 D(4,3,5,2) 126.3378 estimate D2E/DX2 ! ! D53 D(4,3,5,6) 0.0362 estimate D2E/DX2 ! ! D54 D(4,3,5,20) -113.2782 estimate D2E/DX2 ! ! D55 D(19,3,5,2) -120.3404 estimate D2E/DX2 ! ! D56 D(19,3,5,6) 113.358 estimate D2E/DX2 ! ! D57 D(19,3,5,20) 0.0436 estimate D2E/DX2 ! ! D58 D(1,3,19,21) -107.7763 estimate D2E/DX2 ! ! D59 D(4,3,19,21) 131.4791 estimate D2E/DX2 ! ! D60 D(5,3,19,21) 11.2122 estimate D2E/DX2 ! ! D61 D(2,5,20,21) 107.7118 estimate D2E/DX2 ! ! D62 D(3,5,20,21) -11.2855 estimate D2E/DX2 ! ! D63 D(6,5,20,21) -131.5506 estimate D2E/DX2 ! ! D64 D(2,9,12,1) 0.0005 estimate D2E/DX2 ! ! D65 D(2,9,12,13) 120.996 estimate D2E/DX2 ! ! D66 D(2,9,12,14) -121.0797 estimate D2E/DX2 ! ! D67 D(10,9,12,1) -121.0052 estimate D2E/DX2 ! ! D68 D(10,9,12,13) -0.0097 estimate D2E/DX2 ! ! D69 D(10,9,12,14) 117.9146 estimate D2E/DX2 ! ! D70 D(11,9,12,1) 121.074 estimate D2E/DX2 ! ! D71 D(11,9,12,13) -117.9305 estimate D2E/DX2 ! ! D72 D(11,9,12,14) -0.0062 estimate D2E/DX2 ! ! D73 D(1,15,17,2) 0.0151 estimate D2E/DX2 ! ! D74 D(1,15,17,18) -179.0606 estimate D2E/DX2 ! ! D75 D(16,15,17,2) 179.0635 estimate D2E/DX2 ! ! D76 D(16,15,17,18) -0.0122 estimate D2E/DX2 ! ! D77 D(3,19,21,20) -18.4728 estimate D2E/DX2 ! ! D78 D(3,19,21,22) 100.3047 estimate D2E/DX2 ! ! D79 D(3,19,21,23) -133.5227 estimate D2E/DX2 ! ! D80 D(5,20,21,19) 18.5034 estimate D2E/DX2 ! ! D81 D(5,20,21,22) -100.2685 estimate D2E/DX2 ! ! D82 D(5,20,21,23) 133.558 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238390 -1.253870 0.000000 2 6 0 -1.237892 1.350882 0.001488 3 6 0 -0.027560 -0.730017 -0.820770 4 1 0 0.010768 -1.181863 -1.830385 5 6 0 -0.027460 0.827512 -0.820165 6 1 0 0.010289 1.280175 -1.829470 7 1 0 -1.263166 2.457673 -0.008930 8 1 0 -1.264119 -2.360615 -0.011724 9 6 0 -1.138400 0.819753 1.454971 10 1 0 -0.219651 1.214013 1.925027 11 1 0 -1.984976 1.206727 2.047855 12 6 0 -1.138701 -0.724393 1.454112 13 1 0 -0.220005 -1.119509 1.923585 14 1 0 -1.985336 -1.111732 2.046638 15 6 0 -2.466504 -0.621940 -0.629143 16 1 0 -3.246940 -1.258922 -1.013373 17 6 0 -2.466346 0.720130 -0.628216 18 1 0 -3.246573 1.357792 -1.011743 19 8 0 1.229880 -1.109272 -0.221194 20 8 0 1.230448 1.206081 -0.221269 21 6 0 1.849307 0.048347 0.366824 22 1 0 1.673300 0.048347 1.451739 23 1 0 2.904393 0.048174 0.057765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.604752 0.000000 3 C 1.553768 2.543846 0.000000 4 H 2.217181 3.365963 1.106777 0.000000 5 C 2.543850 1.553762 1.557529 2.249354 0.000000 6 H 3.365642 2.217062 2.249395 2.462038 1.106809 7 H 3.711636 1.107129 3.513855 4.264602 2.200567 8 H 1.107106 3.711613 2.200564 2.514423 3.513838 9 C 2.535123 1.550680 2.968964 4.015049 2.531895 10 H 3.291505 2.180722 3.369800 4.460542 2.778921 11 H 3.287193 2.183239 3.976363 4.972836 3.493023 12 C 1.550718 2.535098 2.531749 3.509769 2.969108 13 H 2.180674 3.291410 2.778529 3.761573 3.369886 14 H 2.183314 3.287214 3.492939 4.361268 3.976494 15 C 1.517702 2.408155 2.448847 2.809515 2.843648 16 H 2.249716 3.446345 3.268217 3.359480 3.841300 17 C 2.408154 1.517720 2.843885 3.346473 2.448783 18 H 3.446332 2.249774 3.841544 4.210735 3.268117 19 O 2.482376 3.491682 1.443773 2.020148 2.385540 20 O 3.492203 2.482598 2.385469 3.127163 1.443719 21 C 3.371083 3.370588 2.353478 3.117911 2.353358 22 H 3.504462 3.503550 2.943310 3.879403 2.942997 23 H 4.342961 4.342665 3.158125 3.667583 3.158147 6 7 8 9 10 6 H 0.000000 7 H 2.514469 0.000000 8 H 4.264231 4.818289 0.000000 9 C 3.509847 2.200308 3.504531 0.000000 10 H 3.762113 2.525035 4.197604 1.104759 0.000000 11 H 4.361207 2.513213 4.181797 1.103608 1.769608 12 C 4.015020 3.504501 2.200370 1.544146 2.196322 13 H 4.460599 4.197503 2.525062 2.196312 2.333522 14 H 4.972721 4.181811 2.513308 2.190435 2.922588 15 C 3.345643 3.364031 2.202255 2.861096 3.865599 16 H 4.209818 4.330975 2.479639 3.854809 4.890203 17 C 2.808982 2.202320 3.363986 2.472455 3.436657 18 H 3.358847 2.479773 4.330902 3.289158 4.219899 19 O 3.127844 4.356998 2.798172 3.484167 3.479232 20 O 2.020047 2.798157 4.357533 2.927537 2.590258 21 C 3.118188 3.953926 3.954721 3.271930 2.840310 22 H 3.879348 4.069550 4.071026 2.915602 2.272893 23 H 3.668149 4.814424 4.814934 4.346458 3.821714 11 12 13 14 15 11 H 0.000000 12 C 2.190419 0.000000 13 H 2.922660 1.104773 0.000000 14 H 2.318459 1.103589 1.769632 0.000000 15 C 3.277531 2.472551 3.436678 2.762467 0.000000 16 H 4.128328 3.289206 4.219893 3.313152 1.078174 17 C 2.762218 2.861010 3.865489 3.277489 1.342070 18 H 3.312942 3.854745 4.890121 4.128312 2.161997 19 O 4.565932 2.926595 2.588889 3.934550 3.750623 20 O 3.935464 3.485183 3.480313 4.566938 4.144331 21 C 4.343896 3.272234 2.840677 4.344197 4.479672 22 H 3.883321 2.916245 2.274012 3.883981 4.681595 23 H 5.404501 4.346637 3.821862 5.404669 5.455954 16 17 18 19 20 16 H 0.000000 17 C 2.162018 0.000000 18 H 2.616715 1.078174 0.000000 19 O 4.548831 4.144209 5.172041 0.000000 20 O 5.172105 3.750739 4.548800 2.315353 0.000000 21 C 5.439267 4.479538 5.439034 1.438588 1.438467 22 H 5.656367 4.681258 5.655841 2.082164 2.082168 23 H 6.379242 5.455908 6.379132 2.054627 2.054434 21 22 23 21 C 0.000000 22 H 1.099099 0.000000 23 H 1.099420 1.859772 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 -0.793255 -1.302323 -0.030267 2 6 0 -0.792757 1.302429 -0.028779 3 6 0 0.417575 -0.778470 -0.851037 4 1 0 0.455903 -1.230316 -1.860652 5 6 0 0.417675 0.779059 -0.850432 6 1 0 0.455424 1.231722 -1.859737 7 1 0 -0.818031 2.409220 -0.039197 8 1 0 -0.818984 -2.409068 -0.041991 9 6 0 -0.693265 0.771300 1.424704 10 1 0 0.225484 1.165560 1.894760 11 1 0 -1.539841 1.158274 2.017588 12 6 0 -0.693566 -0.772846 1.423845 13 1 0 0.225130 -1.167962 1.893318 14 1 0 -1.540201 -1.160185 2.016371 15 6 0 -2.021369 -0.670393 -0.659410 16 1 0 -2.801805 -1.307375 -1.043640 17 6 0 -2.021211 0.671677 -0.658483 18 1 0 -2.801438 1.309339 -1.042010 19 8 0 1.675015 -1.157725 -0.251461 20 8 0 1.675583 1.157628 -0.251536 21 6 0 2.294442 -0.000106 0.336557 22 1 0 2.118435 -0.000106 1.421472 23 1 0 3.349528 -0.000279 0.027498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949068 1.1849478 1.0822341 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1500837758 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.74D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.596908321 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14811 -19.14808 -10.27809 -10.24110 -10.24092 Alpha occ. eigenvalues -- -10.19425 -10.19422 -10.18579 -10.18497 -10.18430 Alpha occ. eigenvalues -- -10.18411 -1.06677 -0.98034 -0.86185 -0.74925 Alpha occ. eigenvalues -- -0.74825 -0.74046 -0.63793 -0.61409 -0.59063 Alpha occ. eigenvalues -- -0.58647 -0.52456 -0.50753 -0.49448 -0.47907 Alpha occ. eigenvalues -- -0.44769 -0.43035 -0.42869 -0.40620 -0.40312 Alpha occ. eigenvalues -- -0.39674 -0.38463 -0.37275 -0.35283 -0.32929 Alpha occ. eigenvalues -- -0.32185 -0.30231 -0.30169 -0.26101 -0.25994 Alpha occ. eigenvalues -- -0.23721 Alpha virt. eigenvalues -- 0.01085 0.07711 0.09576 0.10947 0.12201 Alpha virt. eigenvalues -- 0.13030 0.13803 0.14126 0.15484 0.17045 Alpha virt. eigenvalues -- 0.17075 0.17127 0.19744 0.20067 0.20949 Alpha virt. eigenvalues -- 0.21193 0.22393 0.22542 0.24065 0.24328 Alpha virt. eigenvalues -- 0.25185 0.27805 0.31287 0.34289 0.39382 Alpha virt. eigenvalues -- 0.42000 0.48164 0.49690 0.50897 0.52764 Alpha virt. eigenvalues -- 0.54664 0.55014 0.56060 0.59180 0.59551 Alpha virt. eigenvalues -- 0.59911 0.61858 0.63614 0.63780 0.65573 Alpha virt. eigenvalues -- 0.67063 0.67488 0.70403 0.70735 0.76117 Alpha virt. eigenvalues -- 0.78271 0.79386 0.79583 0.81252 0.81331 Alpha virt. eigenvalues -- 0.82135 0.83043 0.83465 0.84297 0.84308 Alpha virt. eigenvalues -- 0.86543 0.87993 0.89723 0.90150 0.91597 Alpha virt. eigenvalues -- 0.91614 0.92425 0.94616 1.01754 1.02610 Alpha virt. eigenvalues -- 1.06576 1.08101 1.09371 1.13785 1.14248 Alpha virt. eigenvalues -- 1.18341 1.21386 1.23773 1.28723 1.29199 Alpha virt. eigenvalues -- 1.34979 1.37420 1.42504 1.43360 1.50373 Alpha virt. eigenvalues -- 1.52187 1.53339 1.57027 1.57616 1.62482 Alpha virt. eigenvalues -- 1.65386 1.67202 1.69504 1.70847 1.71058 Alpha virt. eigenvalues -- 1.73469 1.76517 1.78892 1.79513 1.83970 Alpha virt. eigenvalues -- 1.86559 1.87920 1.89247 1.92587 1.93331 Alpha virt. eigenvalues -- 1.94253 1.94526 1.95829 1.96959 1.98120 Alpha virt. eigenvalues -- 1.99843 2.00058 2.00813 2.02942 2.03235 Alpha virt. eigenvalues -- 2.08136 2.10419 2.11603 2.13060 2.14250 Alpha virt. eigenvalues -- 2.20451 2.23179 2.24792 2.27919 2.29235 Alpha virt. eigenvalues -- 2.29351 2.32081 2.34883 2.35464 2.38419 Alpha virt. eigenvalues -- 2.39875 2.40447 2.44507 2.44808 2.47018 Alpha virt. eigenvalues -- 2.48809 2.49150 2.52362 2.53781 2.55732 Alpha virt. eigenvalues -- 2.56495 2.59027 2.59594 2.59982 2.62577 Alpha virt. eigenvalues -- 2.63337 2.68505 2.69450 2.70597 2.74630 Alpha virt. eigenvalues -- 2.75160 2.76291 2.76473 2.80736 2.81801 Alpha virt. eigenvalues -- 2.82040 2.83746 2.86511 2.89677 2.90855 Alpha virt. eigenvalues -- 2.93291 2.95682 2.98665 3.01111 3.14201 Alpha virt. eigenvalues -- 3.18053 3.24328 3.27482 3.29030 3.32914 Alpha virt. eigenvalues -- 3.33530 3.38930 3.39170 3.41038 3.43674 Alpha virt. eigenvalues -- 3.43828 3.54863 3.70305 4.04496 4.26787 Alpha virt. eigenvalues -- 4.31622 4.39931 4.41481 4.58552 4.64818 Alpha virt. eigenvalues -- 4.69142 4.75877 4.84934 5.19692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036075 0.007295 0.340962 -0.056365 -0.047978 0.003019 2 C 0.007295 5.036203 -0.047972 0.003021 0.340977 -0.056389 3 C 0.340962 -0.047972 4.857327 0.384692 0.323946 -0.034180 4 H -0.056365 0.003021 0.384692 0.640133 -0.034191 -0.006157 5 C -0.047978 0.340977 0.323946 -0.034191 4.857214 0.384698 6 H 0.003019 -0.056389 -0.034180 -0.006157 0.384698 0.640128 7 H -0.000152 0.379563 0.005249 -0.000135 -0.035471 -0.005449 8 H 0.379565 -0.000152 -0.035464 -0.005452 0.005248 -0.000135 9 C -0.041358 0.345053 -0.023828 0.000078 -0.025685 0.005426 10 H 0.001434 -0.032568 0.002819 -0.000033 -0.010724 0.000263 11 H 0.001705 -0.029696 0.000226 0.000009 0.004305 -0.000144 12 C 0.345093 -0.041365 -0.025696 0.005424 -0.023825 0.000078 13 H -0.032566 0.001433 -0.010737 0.000264 0.002820 -0.000033 14 H -0.029704 0.001705 0.004305 -0.000144 0.000226 0.000009 15 C 0.342267 -0.052230 -0.037080 0.001533 -0.016900 0.001231 16 H -0.042807 0.005205 0.002388 0.000293 0.000021 0.000007 17 C -0.052253 0.342169 -0.016913 0.001235 -0.037084 0.001540 18 H 0.005204 -0.042804 0.000020 0.000008 0.002385 0.000295 19 O -0.046156 -0.000991 0.212115 -0.043703 -0.030106 0.002524 20 O -0.000976 -0.046136 -0.030127 0.002522 0.212152 -0.043707 21 C 0.000560 0.000545 -0.051713 0.005595 -0.051703 0.005601 22 H 0.002537 0.002542 0.002286 -0.000566 0.002268 -0.000567 23 H -0.000378 -0.000377 0.002606 0.000186 0.002616 0.000184 7 8 9 10 11 12 1 C -0.000152 0.379565 -0.041358 0.001434 0.001705 0.345093 2 C 0.379563 -0.000152 0.345053 -0.032568 -0.029696 -0.041365 3 C 0.005249 -0.035464 -0.023828 0.002819 0.000226 -0.025696 4 H -0.000135 -0.005452 0.000078 -0.000033 0.000009 0.005424 5 C -0.035471 0.005248 -0.025685 -0.010724 0.004305 -0.023825 6 H -0.005449 -0.000135 0.005426 0.000263 -0.000144 0.000078 7 H 0.641745 0.000000 -0.039432 -0.001522 -0.002870 0.005203 8 H 0.000000 0.641742 0.005203 -0.000142 -0.000154 -0.039423 9 C -0.039432 0.005203 4.981714 0.369596 0.376497 0.358558 10 H -0.001522 -0.000142 0.369596 0.628923 -0.036048 -0.034044 11 H -0.002870 -0.000154 0.376497 -0.036048 0.630032 -0.031402 12 C 0.005203 -0.039423 0.358558 -0.034044 -0.031402 4.981709 13 H -0.000142 -0.001521 -0.034033 -0.012369 0.004568 0.369594 14 H -0.000154 -0.002869 -0.031401 0.004568 -0.012923 0.376492 15 C 0.006772 -0.033447 -0.033156 0.001027 0.001954 -0.029933 16 H -0.000119 -0.006905 -0.000116 0.000022 -0.000009 0.003431 17 C -0.033440 0.006772 -0.029916 0.005056 -0.004947 -0.033144 18 H -0.006904 -0.000120 0.003433 -0.000217 0.000615 -0.000116 19 O -0.000071 0.000816 0.001005 -0.000411 -0.000017 -0.002874 20 O 0.000818 -0.000071 -0.002848 0.010471 0.000177 0.000997 21 C -0.000342 -0.000341 0.000706 -0.001260 0.000012 0.000700 22 H 0.000084 0.000084 -0.001140 -0.000585 0.000003 -0.001134 23 H -0.000002 -0.000001 0.000125 0.000143 -0.000002 0.000125 13 14 15 16 17 18 1 C -0.032566 -0.029704 0.342267 -0.042807 -0.052253 0.005204 2 C 0.001433 0.001705 -0.052230 0.005205 0.342169 -0.042804 3 C -0.010737 0.004305 -0.037080 0.002388 -0.016913 0.000020 4 H 0.000264 -0.000144 0.001533 0.000293 0.001235 0.000008 5 C 0.002820 0.000226 -0.016900 0.000021 -0.037084 0.002385 6 H -0.000033 0.000009 0.001231 0.000007 0.001540 0.000295 7 H -0.000142 -0.000154 0.006772 -0.000119 -0.033440 -0.006904 8 H -0.001521 -0.002869 -0.033447 -0.006905 0.006772 -0.000120 9 C -0.034033 -0.031401 -0.033156 -0.000116 -0.029916 0.003433 10 H -0.012369 0.004568 0.001027 0.000022 0.005056 -0.000217 11 H 0.004568 -0.012923 0.001954 -0.000009 -0.004947 0.000615 12 C 0.369594 0.376492 -0.029933 0.003431 -0.033144 -0.000116 13 H 0.628837 -0.036041 0.005056 -0.000217 0.001027 0.000022 14 H -0.036041 0.630036 -0.004935 0.000614 0.001953 -0.000009 15 C 0.005056 -0.004935 4.938124 0.378318 0.645191 -0.045991 16 H -0.000217 0.000614 0.378318 0.626042 -0.045995 -0.006455 17 C 0.001027 0.001953 0.645191 -0.045995 4.938240 0.378321 18 H 0.000022 -0.000009 -0.045991 -0.006455 0.378321 0.626032 19 O 0.010503 0.000179 0.002629 -0.000062 0.000875 0.000004 20 O -0.000409 -0.000016 0.000873 0.000004 0.002630 -0.000062 21 C -0.001261 0.000012 -0.000113 0.000000 -0.000112 0.000000 22 H -0.000583 0.000002 -0.000117 0.000001 -0.000118 0.000001 23 H 0.000143 -0.000002 0.000015 0.000000 0.000015 0.000000 19 20 21 22 23 1 C -0.046156 -0.000976 0.000560 0.002537 -0.000378 2 C -0.000991 -0.046136 0.000545 0.002542 -0.000377 3 C 0.212115 -0.030127 -0.051713 0.002286 0.002606 4 H -0.043703 0.002522 0.005595 -0.000566 0.000186 5 C -0.030106 0.212152 -0.051703 0.002268 0.002616 6 H 0.002524 -0.043707 0.005601 -0.000567 0.000184 7 H -0.000071 0.000818 -0.000342 0.000084 -0.000002 8 H 0.000816 -0.000071 -0.000341 0.000084 -0.000001 9 C 0.001005 -0.002848 0.000706 -0.001140 0.000125 10 H -0.000411 0.010471 -0.001260 -0.000585 0.000143 11 H -0.000017 0.000177 0.000012 0.000003 -0.000002 12 C -0.002874 0.000997 0.000700 -0.001134 0.000125 13 H 0.010503 -0.000409 -0.001261 -0.000583 0.000143 14 H 0.000179 -0.000016 0.000012 0.000002 -0.000002 15 C 0.002629 0.000873 -0.000113 -0.000117 0.000015 16 H -0.000062 0.000004 0.000000 0.000001 0.000000 17 C 0.000875 0.002630 -0.000112 -0.000118 0.000015 18 H 0.000004 -0.000062 0.000000 0.000001 0.000000 19 O 8.306237 -0.046128 0.253876 -0.052564 -0.034066 20 O -0.046128 8.306085 0.253933 -0.052549 -0.034082 21 C 0.253876 0.253933 4.539138 0.358669 0.381529 22 H -0.052564 -0.052549 0.358669 0.717929 -0.064420 23 H -0.034066 -0.034082 0.381529 -0.064420 0.637948 Mulliken charges: 1 1 C -0.115023 2 C -0.115032 3 C 0.174771 4 H 0.101754 5 C 0.174790 6 H 0.101757 7 H 0.086772 8 H 0.086768 9 C -0.184479 10 H 0.105601 11 H 0.098108 12 C -0.184450 13 H 0.105646 14 H 0.098097 15 C -0.071086 16 H 0.086339 17 C -0.071103 18 H 0.086338 19 O -0.533616 20 O -0.533552 21 C 0.305966 22 H 0.087939 23 H 0.107695 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028255 2 C -0.028260 3 C 0.276525 5 C 0.276547 9 C 0.019230 12 C 0.019293 15 C 0.015253 17 C 0.015235 19 O -0.533616 20 O -0.533552 21 C 0.501600 Electronic spatial extent (au): = 1324.6363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3494 Y= 0.0006 Z= 0.1245 Tot= 1.3552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5877 YY= -66.7563 ZZ= -63.3057 XY= -0.0007 XZ= 2.0033 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2955 YY= -1.8731 ZZ= 1.5775 XY= -0.0007 XZ= 2.0033 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.5023 YYY= 0.0063 ZZZ= -2.6599 XYY= -9.4972 XXY= -0.0052 XXZ= 1.8127 XZZ= 6.5554 YZZ= -0.0027 YYZ= -2.6784 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -846.4980 YYYY= -451.4759 ZZZZ= -383.7836 XXXY= -0.0155 XXXZ= 15.4319 YYYX= -0.0027 YYYZ= 0.0021 ZZZX= -8.6315 ZZZY= 0.0053 XXYY= -234.3362 XXZZ= -209.7091 YYZZ= -136.7600 XXYZ= 0.0053 YYXZ= 4.0395 ZZXY= 0.0057 N-N= 6.751500837758D+02 E-N=-2.515509189346D+03 KE= 4.958235274701D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002715006 -0.002068249 -0.004815721 2 6 -0.002729636 0.002095390 -0.004805256 3 6 0.012757323 -0.007521933 0.002695094 4 1 -0.006979613 0.006314469 0.006164366 5 6 0.012748810 0.007516335 0.002650415 6 1 -0.006973401 -0.006331285 0.006180276 7 1 0.000195228 -0.009036992 -0.001036627 8 1 0.000201778 0.009025782 -0.001017803 9 6 0.003309512 0.007672183 0.007980423 10 1 -0.005594284 -0.001378626 -0.003206157 11 1 0.004413600 -0.000947428 -0.004508706 12 6 0.003328994 -0.007696588 0.007959374 13 1 -0.005604817 0.001388724 -0.003206572 14 1 0.004402236 0.000949469 -0.004506811 15 6 0.004184890 0.001211327 0.002402047 16 1 -0.006559141 0.000767208 -0.003334186 17 6 0.004203854 -0.001214703 0.002360087 18 1 -0.006557133 -0.000756240 -0.003329836 19 8 0.003066998 0.012846382 0.004468452 20 8 0.003039692 -0.012801604 0.004482675 21 6 -0.018452585 -0.000023938 -0.023331846 22 1 0.007403970 -0.000003161 0.000273959 23 1 -0.001091267 -0.000006525 0.009482353 ------------------------------------------------------------------- Cartesian Forces: Max 0.023331846 RMS 0.006543223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012679245 RMS 0.003034657 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03111 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07766 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08737 0.09520 0.10109 0.10365 Eigenvalues --- 0.11510 0.11977 0.12057 0.15987 0.15998 Eigenvalues --- 0.16291 0.18921 0.20782 0.23747 0.24149 Eigenvalues --- 0.25431 0.25787 0.27145 0.27714 0.27810 Eigenvalues --- 0.29937 0.32906 0.32908 0.32940 0.32944 Eigenvalues --- 0.33160 0.33161 0.33286 0.33288 0.33746 Eigenvalues --- 0.33782 0.36139 0.36216 0.36216 0.36267 Eigenvalues --- 0.39157 0.39362 0.50938 RFO step: Lambda=-7.86013311D-03 EMin= 3.62609949D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02316625 RMS(Int)= 0.00060430 Iteration 2 RMS(Cart)= 0.00053702 RMS(Int)= 0.00029890 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93620 -0.00203 0.00000 -0.00724 -0.00712 2.92907 R2 2.09213 -0.00902 0.00000 -0.02676 -0.02676 2.06537 R3 2.93043 -0.00031 0.00000 0.00073 0.00065 2.93108 R4 2.86804 0.00114 0.00000 0.00169 0.00165 2.86969 R5 2.93618 -0.00203 0.00000 -0.00726 -0.00714 2.92904 R6 2.09217 -0.00903 0.00000 -0.02680 -0.02680 2.06537 R7 2.93036 -0.00029 0.00000 0.00079 0.00071 2.93107 R8 2.86808 0.00113 0.00000 0.00165 0.00161 2.86968 R9 2.09151 -0.00844 0.00000 -0.02503 -0.02503 2.06648 R10 2.94330 -0.00475 0.00000 -0.01549 -0.01532 2.92799 R11 2.72834 -0.00459 0.00000 -0.01121 -0.01125 2.71708 R12 2.09157 -0.00846 0.00000 -0.02509 -0.02509 2.06647 R13 2.72823 -0.00458 0.00000 -0.01117 -0.01121 2.71702 R14 2.08769 -0.00651 0.00000 -0.01917 -0.01917 2.06852 R15 2.08552 -0.00614 0.00000 -0.01802 -0.01802 2.06749 R16 2.91801 0.00337 0.00000 0.01685 0.01661 2.93463 R17 2.08772 -0.00652 0.00000 -0.01920 -0.01920 2.06851 R18 2.08548 -0.00613 0.00000 -0.01799 -0.01799 2.06749 R19 2.03745 0.00548 0.00000 0.01482 0.01482 2.05227 R20 2.53615 -0.00478 0.00000 -0.01088 -0.01099 2.52515 R21 2.03745 0.00548 0.00000 0.01482 0.01482 2.05227 R22 2.71854 -0.01268 0.00000 -0.03220 -0.03206 2.68648 R23 2.71831 -0.01264 0.00000 -0.03208 -0.03194 2.68637 R24 2.07700 -0.00092 0.00000 -0.00265 -0.00265 2.07434 R25 2.07760 -0.00371 0.00000 -0.01075 -0.01075 2.06685 A1 1.92789 -0.00021 0.00000 -0.01013 -0.01016 1.91774 A2 1.90723 -0.00112 0.00000 -0.00825 -0.00829 1.89894 A3 1.84547 0.00098 0.00000 0.01599 0.01601 1.86149 A4 1.93131 -0.00009 0.00000 0.00336 0.00325 1.93455 A5 1.97473 -0.00103 0.00000 -0.01301 -0.01298 1.96176 A6 1.87399 0.00151 0.00000 0.01290 0.01294 1.88692 A7 1.92788 -0.00021 0.00000 -0.01015 -0.01018 1.91771 A8 1.90743 -0.00112 0.00000 -0.00829 -0.00833 1.89910 A9 1.84540 0.00098 0.00000 0.01595 0.01597 1.86137 A10 1.93124 -0.00008 0.00000 0.00343 0.00331 1.93456 A11 1.97478 -0.00103 0.00000 -0.01304 -0.01301 1.96177 A12 1.87390 0.00152 0.00000 0.01297 0.01301 1.88690 A13 1.95111 -0.00287 0.00000 -0.03699 -0.03843 1.91268 A14 1.91452 0.00025 0.00000 -0.00356 -0.00370 1.91082 A15 1.95064 0.00323 0.00000 0.03484 0.03475 1.98540 A16 1.99172 -0.00106 0.00000 -0.03097 -0.03212 1.95960 A17 1.81463 0.00232 0.00000 0.04403 0.04471 1.85934 A18 1.83637 -0.00150 0.00000 -0.00053 -0.00068 1.83569 A19 1.91452 0.00026 0.00000 -0.00355 -0.00370 1.91083 A20 1.95092 -0.00287 0.00000 -0.03697 -0.03841 1.91251 A21 1.95096 0.00323 0.00000 0.03474 0.03465 1.98562 A22 1.99175 -0.00106 0.00000 -0.03098 -0.03213 1.95962 A23 1.83634 -0.00150 0.00000 -0.00052 -0.00067 1.83567 A24 1.81453 0.00233 0.00000 0.04409 0.04477 1.85929 A25 1.90703 0.00007 0.00000 -0.00152 -0.00145 1.90558 A26 1.91159 -0.00078 0.00000 -0.01252 -0.01248 1.89910 A27 1.91982 -0.00143 0.00000 -0.01041 -0.01043 1.90939 A28 1.85899 -0.00022 0.00000 0.00207 0.00193 1.86092 A29 1.93614 0.00129 0.00000 0.01218 0.01207 1.94822 A30 1.92921 0.00109 0.00000 0.01026 0.01020 1.93942 A31 1.91981 -0.00143 0.00000 -0.01043 -0.01045 1.90936 A32 1.90691 0.00007 0.00000 -0.00147 -0.00141 1.90550 A33 1.91166 -0.00078 0.00000 -0.01256 -0.01252 1.89914 A34 1.93611 0.00129 0.00000 0.01220 0.01210 1.94821 A35 1.92926 0.00109 0.00000 0.01024 0.01017 1.93943 A36 1.85904 -0.00022 0.00000 0.00209 0.00195 1.86098 A37 2.07999 0.00514 0.00000 0.03309 0.03312 2.11310 A38 1.99983 -0.00016 0.00000 -0.00585 -0.00591 1.99392 A39 2.20325 -0.00496 0.00000 -0.02717 -0.02715 2.17611 A40 1.99981 -0.00017 0.00000 -0.00586 -0.00592 1.99389 A41 2.08005 0.00513 0.00000 0.03305 0.03308 2.11313 A42 2.20321 -0.00496 0.00000 -0.02713 -0.02710 2.17611 A43 1.91068 -0.00014 0.00000 -0.00764 -0.00740 1.90328 A44 1.91071 -0.00015 0.00000 -0.00767 -0.00743 1.90328 A45 1.87056 0.00328 0.00000 0.01711 0.01687 1.88743 A46 1.91189 0.00110 0.00000 0.00961 0.00947 1.92137 A47 1.87359 0.00166 0.00000 0.02256 0.02187 1.89546 A48 1.91204 0.00111 0.00000 0.00965 0.00951 1.92156 A49 1.87347 0.00167 0.00000 0.02264 0.02196 1.89543 A50 2.01658 -0.00803 0.00000 -0.07519 -0.07511 1.94146 D1 0.89123 0.00206 0.00000 0.05936 0.05880 0.95003 D2 3.11870 -0.00132 0.00000 -0.01236 -0.01228 3.10642 D3 -1.13468 -0.00108 0.00000 0.00556 0.00570 -1.12898 D4 3.01986 0.00108 0.00000 0.05159 0.05104 3.07090 D5 -1.03586 -0.00230 0.00000 -0.02012 -0.02003 -1.05589 D6 0.99395 -0.00206 0.00000 -0.00220 -0.00205 0.99190 D7 -1.25117 0.00281 0.00000 0.07096 0.07046 -1.18071 D8 0.97630 -0.00056 0.00000 -0.00076 -0.00061 0.97568 D9 3.00611 -0.00033 0.00000 0.01716 0.01736 3.02347 D10 1.03886 0.00127 0.00000 0.01605 0.01596 1.05482 D11 -1.09035 0.00054 0.00000 0.00853 0.00854 -1.08181 D12 -3.12056 0.00121 0.00000 0.01396 0.01400 -3.10656 D13 -3.11775 0.00022 0.00000 0.00012 -0.00004 -3.11779 D14 1.03622 -0.00052 0.00000 -0.00740 -0.00746 1.02877 D15 -0.99399 0.00015 0.00000 -0.00197 -0.00200 -0.99598 D16 -0.95492 -0.00011 0.00000 -0.00532 -0.00546 -0.96038 D17 -3.08413 -0.00084 0.00000 -0.01285 -0.01288 -3.09701 D18 1.16885 -0.00018 0.00000 -0.00742 -0.00742 1.16143 D19 2.12573 0.00023 0.00000 -0.00125 -0.00148 2.12426 D20 -1.03120 0.00092 0.00000 0.00339 0.00315 -1.02805 D21 0.01345 0.00044 0.00000 0.00819 0.00809 0.02154 D22 3.13970 0.00112 0.00000 0.01283 0.01272 -3.13076 D23 -2.12266 0.00014 0.00000 0.00320 0.00330 -2.11935 D24 1.00359 0.00082 0.00000 0.00784 0.00793 1.01153 D25 -3.11922 0.00132 0.00000 0.01248 0.01240 -3.10681 D26 -0.89186 -0.00205 0.00000 -0.05921 -0.05864 -0.95050 D27 1.13400 0.00109 0.00000 -0.00540 -0.00553 1.12847 D28 1.03529 0.00229 0.00000 0.02021 0.02012 1.05541 D29 -3.02054 -0.00108 0.00000 -0.05148 -0.05092 -3.07146 D30 -0.99467 0.00206 0.00000 0.00233 0.00218 -0.99249 D31 -0.97682 0.00056 0.00000 0.00081 0.00066 -0.97615 D32 1.25054 -0.00282 0.00000 -0.07088 -0.07038 1.18015 D33 -3.00678 0.00032 0.00000 -0.01707 -0.01728 -3.02406 D34 1.09056 -0.00054 0.00000 -0.00854 -0.00855 1.08201 D35 3.12075 -0.00121 0.00000 -0.01400 -0.01404 3.10671 D36 -1.03876 -0.00127 0.00000 -0.01602 -0.01593 -1.05469 D37 -1.03609 0.00052 0.00000 0.00740 0.00745 -1.02863 D38 0.99410 -0.00015 0.00000 0.00194 0.00197 0.99607 D39 3.11777 -0.00022 0.00000 -0.00008 0.00008 3.11785 D40 3.08431 0.00084 0.00000 0.01280 0.01283 3.09714 D41 -1.16869 0.00017 0.00000 0.00734 0.00734 -1.16135 D42 0.95498 0.00011 0.00000 0.00532 0.00546 0.96044 D43 1.03095 -0.00091 0.00000 -0.00307 -0.00283 1.02812 D44 -2.12554 -0.00023 0.00000 0.00124 0.00146 -2.12408 D45 -3.13999 -0.00112 0.00000 -0.01259 -0.01247 3.13073 D46 -0.01330 -0.00045 0.00000 -0.00827 -0.00817 -0.02147 D47 -1.00400 -0.00081 0.00000 -0.00748 -0.00757 -1.01157 D48 2.12269 -0.00014 0.00000 -0.00317 -0.00328 2.11942 D49 0.00040 0.00000 0.00000 -0.00009 -0.00009 0.00031 D50 -2.20398 0.00446 0.00000 0.07634 0.07600 -2.12799 D51 2.10149 0.00309 0.00000 0.03891 0.03875 2.14025 D52 2.20501 -0.00446 0.00000 -0.07656 -0.07621 2.12880 D53 0.00063 0.00000 0.00000 -0.00013 -0.00013 0.00050 D54 -1.97708 -0.00136 0.00000 -0.03756 -0.03737 -2.01445 D55 -2.10034 -0.00310 0.00000 -0.03919 -0.03904 -2.13937 D56 1.97847 0.00136 0.00000 0.03723 0.03705 2.01552 D57 0.00076 0.00000 0.00000 -0.00020 -0.00020 0.00056 D58 -1.88105 -0.00137 0.00000 -0.01644 -0.01649 -1.89754 D59 2.29474 -0.00105 0.00000 -0.01742 -0.01826 2.27649 D60 0.19569 -0.00025 0.00000 -0.00249 -0.00237 0.19332 D61 1.87993 0.00138 0.00000 0.01675 0.01680 1.89672 D62 -0.19697 0.00026 0.00000 0.00284 0.00271 -0.19426 D63 -2.29599 0.00106 0.00000 0.01775 0.01858 -2.27741 D64 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D65 2.11178 -0.00002 0.00000 -0.00083 -0.00092 2.11086 D66 -2.11324 0.00121 0.00000 0.01587 0.01590 -2.09734 D67 -2.11194 0.00002 0.00000 0.00082 0.00091 -2.11103 D68 -0.00017 0.00000 0.00000 0.00002 0.00002 -0.00015 D69 2.05800 0.00123 0.00000 0.01672 0.01684 2.07484 D70 2.11314 -0.00120 0.00000 -0.01585 -0.01588 2.09725 D71 -2.05828 -0.00123 0.00000 -0.01665 -0.01677 -2.07504 D72 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D73 0.00026 -0.00001 0.00000 -0.00024 -0.00024 0.00002 D74 -3.12520 -0.00084 0.00000 -0.00553 -0.00532 -3.13052 D75 3.12525 0.00084 0.00000 0.00542 0.00521 3.13046 D76 -0.00021 0.00000 0.00000 0.00013 0.00013 -0.00008 D77 -0.32241 -0.00045 0.00000 0.00048 0.00031 -0.32210 D78 1.75065 0.00336 0.00000 0.02711 0.02722 1.77787 D79 -2.33041 -0.00479 0.00000 -0.04504 -0.04547 -2.37588 D80 0.32295 0.00044 0.00000 -0.00063 -0.00045 0.32249 D81 -1.75001 -0.00337 0.00000 -0.02723 -0.02734 -1.77736 D82 2.33103 0.00478 0.00000 0.04483 0.04527 2.37629 Item Value Threshold Converged? Maximum Force 0.012679 0.000450 NO RMS Force 0.003035 0.000300 NO Maximum Displacement 0.123871 0.001800 NO RMS Displacement 0.023229 0.001200 NO Predicted change in Energy=-4.234375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239486 -1.243127 0.003259 2 6 0 -1.239064 1.340169 0.004686 3 6 0 -0.014063 -0.725945 -0.792577 4 1 0 -0.032729 -1.140071 -1.804488 5 6 0 -0.013967 0.823478 -0.791942 6 1 0 -0.033091 1.238452 -1.803495 7 1 0 -1.264954 2.432516 -0.020620 8 1 0 -1.265766 -2.335434 -0.023261 9 6 0 -1.140472 0.824157 1.464066 10 1 0 -0.234430 1.227159 1.927596 11 1 0 -1.986188 1.218197 2.035460 12 6 0 -1.140704 -0.728779 1.463216 13 1 0 -0.234716 -1.132551 1.926171 14 1 0 -1.986494 -1.123203 2.034226 15 6 0 -2.467954 -0.619040 -0.635057 16 1 0 -3.264979 -1.236654 -1.038457 17 6 0 -2.467751 0.717214 -0.634308 18 1 0 -3.264553 1.335525 -1.037080 19 8 0 1.249675 -1.102695 -0.219562 20 8 0 1.250119 1.199559 -0.219339 21 6 0 1.865379 0.048295 0.343597 22 1 0 1.738850 0.048102 1.433975 23 1 0 2.923703 0.048149 0.067556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.583296 0.000000 3 C 1.549998 2.530826 0.000000 4 H 2.175967 3.298476 1.093532 0.000000 5 C 2.530829 1.549983 1.549423 2.209328 0.000000 6 H 3.298179 2.175830 2.209337 2.378524 1.093531 7 H 3.675809 1.092947 3.483751 4.178989 2.179200 8 H 1.092945 3.675806 2.179234 2.474276 3.483762 9 C 2.533264 1.551058 2.960415 3.970987 2.521624 10 H 3.288696 2.172475 3.355968 4.424129 2.758160 11 H 3.278036 2.167283 3.958125 4.911479 3.469821 12 C 1.551059 2.533285 2.521493 3.474861 2.960536 13 H 2.172413 3.288642 2.757827 3.736131 3.356027 14 H 2.167310 3.278092 3.469743 4.307344 3.958239 15 C 1.518573 2.399570 2.461264 2.751247 2.850881 16 H 2.277682 3.439839 3.299960 3.323187 3.856682 17 C 2.399597 1.518571 2.851024 3.278439 2.461137 18 H 3.439862 2.277697 3.856828 4.142726 3.299787 19 O 2.503057 3.494524 1.437819 2.039105 2.373722 20 O 3.494910 2.503196 2.373673 3.103589 1.437784 21 C 3.379908 3.379551 2.328656 3.103111 2.328583 22 H 3.547492 3.546868 2.937582 3.877872 2.937393 23 H 4.359319 4.359116 3.157455 3.695526 3.157495 6 7 8 9 10 6 H 0.000000 7 H 2.474251 0.000000 8 H 4.178682 4.767951 0.000000 9 C 3.474894 2.192398 3.494404 0.000000 10 H 3.736537 2.512054 4.190653 1.094616 0.000000 11 H 4.307269 2.494437 4.169608 1.094071 1.755098 12 C 3.970920 3.494424 2.192395 1.552937 2.205148 13 H 4.424106 4.190596 2.512027 2.205140 2.359711 14 H 4.911344 4.169671 2.494436 2.198419 2.933479 15 C 3.277816 3.337175 2.183016 2.872515 3.868368 16 H 4.142045 4.301035 2.496956 3.875963 4.904291 17 C 2.750683 2.183024 3.337185 2.485212 3.436731 18 H 3.322524 2.496993 4.301037 3.320986 4.240601 19 O 3.104078 4.342886 2.808135 3.501453 3.498726 20 O 2.039041 2.808072 4.343305 2.947831 2.610360 21 C 3.103331 3.951728 3.952318 3.300387 2.882356 22 H 3.877875 4.101721 4.102743 2.982225 2.351100 23 H 3.695982 4.820563 4.820930 4.366915 3.850145 11 12 13 14 15 11 H 0.000000 12 C 2.198414 0.000000 13 H 2.933533 1.094611 0.000000 14 H 2.341400 1.094068 1.755133 0.000000 15 C 3.277071 2.485233 3.436704 2.758814 0.000000 16 H 4.136492 3.320971 4.240560 3.329981 1.086015 17 C 2.758722 2.872552 3.868349 3.277166 1.336254 18 H 3.329938 3.876025 4.904301 4.136629 2.148608 19 O 4.576295 2.947111 2.609306 3.943701 3.771912 20 O 3.944381 3.502215 3.499526 4.577056 4.159830 21 C 4.366421 3.300594 2.882591 4.366641 4.492312 22 H 3.950546 2.982654 2.351842 3.951006 4.735311 23 H 5.417442 4.367022 3.850209 5.417554 5.478025 16 17 18 19 20 16 H 0.000000 17 C 2.148607 0.000000 18 H 2.572180 1.086015 0.000000 19 O 4.590276 4.159728 5.195336 0.000000 20 O 5.195401 3.771924 4.590147 2.302254 0.000000 21 C 5.466419 4.492189 5.466208 1.421625 1.421566 22 H 5.727287 4.735081 5.726920 2.073117 2.073200 23 H 6.416679 5.477959 6.416546 2.051645 2.051569 21 22 23 21 C 0.000000 22 H 1.097695 0.000000 23 H 1.093731 1.808584 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 -0.799786 -1.291609 -0.029037 2 6 0 -0.799437 1.291687 -0.027664 3 6 0 0.424582 -0.774408 -0.826482 4 1 0 0.404608 -1.188556 -1.838360 5 6 0 0.424635 0.775015 -0.825878 6 1 0 0.404180 1.189968 -1.837414 7 1 0 -0.825391 2.384033 -0.052958 8 1 0 -0.826070 -2.383918 -0.055501 9 6 0 -0.698927 0.775707 1.431598 10 1 0 0.207708 1.178745 1.893937 11 1 0 -1.543907 1.169734 2.004086 12 6 0 -0.699114 -0.777229 1.430779 13 1 0 0.207488 -1.180966 1.892560 14 1 0 -1.544148 -1.171666 2.002900 15 6 0 -2.029104 -0.667570 -0.665763 16 1 0 -2.826637 -1.285216 -1.068110 17 6 0 -2.028938 0.668684 -0.665041 18 1 0 -2.826283 1.286964 -1.066786 19 8 0 1.689078 -1.151111 -0.255109 20 8 0 1.689456 1.151143 -0.254933 21 6 0 2.305482 -0.000092 0.307223 22 1 0 2.180376 -0.000266 1.397766 23 1 0 3.363446 -0.000213 0.029803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0140377 1.1758237 1.0768033 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.0051426053 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.95D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_product_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000444 -0.000017 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601288418 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000857662 -0.000411847 -0.001066121 2 6 -0.000859744 0.000420680 -0.001062861 3 6 0.004719059 -0.002818211 0.001412512 4 1 -0.000716839 0.000551660 -0.000535922 5 6 0.004717570 0.002809468 0.001398065 6 1 -0.000709237 -0.000555059 -0.000536860 7 1 0.000133014 0.000280392 0.000185128 8 1 0.000134405 -0.000281456 0.000185054 9 6 -0.000474516 0.000865034 0.001579178 10 1 0.000115839 -0.000432733 -0.000624134 11 1 -0.000062581 -0.000516875 0.000081126 12 6 -0.000475014 -0.000866254 0.001574910 13 1 0.000114001 0.000434089 -0.000619429 14 1 -0.000063336 0.000516442 0.000081950 15 6 0.002367304 -0.004006575 0.000520417 16 1 -0.000627924 0.000902182 -0.000170812 17 6 0.002368305 0.004001426 0.000525272 18 1 -0.000629250 -0.000901178 -0.000168429 19 8 -0.002377411 0.004967563 0.000383910 20 8 -0.002381834 -0.004946164 0.000403230 21 6 -0.008447939 -0.000018403 -0.008069842 22 1 0.002004221 0.000006078 0.002417431 23 1 0.002009570 -0.000000258 0.002106229 ------------------------------------------------------------------- Cartesian Forces: Max 0.008447939 RMS 0.002224432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005133755 RMS 0.000934084 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.38D-03 DEPred=-4.23D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 5.0454D-01 8.6983D-01 Trust test= 1.03D+00 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00616 0.01137 0.01261 0.01606 Eigenvalues --- 0.01844 0.01946 0.02873 0.03131 0.03602 Eigenvalues --- 0.04167 0.04409 0.04474 0.04916 0.04920 Eigenvalues --- 0.05167 0.05196 0.05463 0.06575 0.06953 Eigenvalues --- 0.07472 0.07644 0.07768 0.07804 0.08190 Eigenvalues --- 0.08417 0.08821 0.09130 0.10040 0.10240 Eigenvalues --- 0.11742 0.12070 0.12155 0.15545 0.15994 Eigenvalues --- 0.16319 0.19022 0.20794 0.23709 0.24187 Eigenvalues --- 0.25264 0.25775 0.27147 0.27763 0.27796 Eigenvalues --- 0.29946 0.32051 0.32907 0.32925 0.32942 Eigenvalues --- 0.33107 0.33160 0.33249 0.33287 0.33748 Eigenvalues --- 0.34306 0.35129 0.36133 0.36216 0.36256 Eigenvalues --- 0.39362 0.39497 0.51714 RFO step: Lambda=-5.92526398D-04 EMin= 3.65453016D-03 Quartic linear search produced a step of 0.11626. Iteration 1 RMS(Cart)= 0.00839052 RMS(Int)= 0.00009012 Iteration 2 RMS(Cart)= 0.00007162 RMS(Int)= 0.00004425 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92907 -0.00007 -0.00083 0.00024 -0.00057 2.92850 R2 2.06537 0.00027 -0.00311 0.00207 -0.00105 2.06432 R3 2.93108 0.00119 0.00008 0.00452 0.00458 2.93566 R4 2.86969 -0.00172 0.00019 -0.00634 -0.00615 2.86353 R5 2.92904 -0.00007 -0.00083 0.00027 -0.00055 2.92849 R6 2.06537 0.00027 -0.00312 0.00206 -0.00105 2.06432 R7 2.93107 0.00118 0.00008 0.00450 0.00456 2.93564 R8 2.86968 -0.00172 0.00019 -0.00632 -0.00614 2.86355 R9 2.06648 0.00030 -0.00291 0.00208 -0.00083 2.06565 R10 2.92799 0.00060 -0.00178 0.00646 0.00467 2.93266 R11 2.71708 -0.00513 -0.00131 -0.01371 -0.01503 2.70205 R12 2.06647 0.00030 -0.00292 0.00208 -0.00084 2.06563 R13 2.71702 -0.00512 -0.00130 -0.01367 -0.01499 2.70203 R14 2.06852 -0.00033 -0.00223 -0.00028 -0.00251 2.06601 R15 2.06749 -0.00010 -0.00210 0.00045 -0.00165 2.06585 R16 2.93463 0.00062 0.00193 0.00101 0.00290 2.93752 R17 2.06851 -0.00033 -0.00223 -0.00028 -0.00252 2.06600 R18 2.06749 -0.00009 -0.00209 0.00045 -0.00164 2.06585 R19 2.05227 0.00001 0.00172 -0.00059 0.00113 2.05340 R20 2.52515 0.00269 -0.00128 0.00577 0.00448 2.52964 R21 2.05227 0.00001 0.00172 -0.00059 0.00113 2.05340 R22 2.68648 -0.00402 -0.00373 -0.01134 -0.01502 2.67146 R23 2.68637 -0.00401 -0.00371 -0.01130 -0.01497 2.67140 R24 2.07434 0.00217 -0.00031 0.00727 0.00696 2.08130 R25 2.06685 0.00141 -0.00125 0.00512 0.00387 2.07073 A1 1.91774 0.00022 -0.00118 0.00247 0.00129 1.91903 A2 1.89894 0.00010 -0.00096 0.00063 -0.00033 1.89861 A3 1.86149 -0.00064 0.00186 -0.00700 -0.00514 1.85635 A4 1.93455 -0.00005 0.00038 0.00012 0.00047 1.93502 A5 1.96176 0.00031 -0.00151 0.00442 0.00292 1.96468 A6 1.88692 0.00003 0.00150 -0.00102 0.00049 1.88742 A7 1.91771 0.00023 -0.00118 0.00249 0.00131 1.91901 A8 1.89910 0.00010 -0.00097 0.00056 -0.00041 1.89869 A9 1.86137 -0.00064 0.00186 -0.00693 -0.00508 1.85629 A10 1.93456 -0.00005 0.00039 0.00011 0.00047 1.93503 A11 1.96177 0.00031 -0.00151 0.00442 0.00292 1.96469 A12 1.88690 0.00003 0.00151 -0.00102 0.00050 1.88740 A13 1.91268 -0.00001 -0.00447 0.00230 -0.00235 1.91033 A14 1.91082 0.00026 -0.00043 0.00179 0.00135 1.91216 A15 1.98540 -0.00024 0.00404 -0.00668 -0.00264 1.98276 A16 1.95960 -0.00021 -0.00373 -0.00329 -0.00715 1.95246 A17 1.85934 0.00068 0.00520 0.00786 0.01315 1.87249 A18 1.83569 -0.00051 -0.00008 -0.00230 -0.00242 1.83328 A19 1.91083 0.00026 -0.00043 0.00179 0.00134 1.91217 A20 1.91251 0.00000 -0.00447 0.00237 -0.00228 1.91023 A21 1.98562 -0.00024 0.00403 -0.00674 -0.00272 1.98290 A22 1.95962 -0.00021 -0.00373 -0.00330 -0.00715 1.95247 A23 1.83567 -0.00050 -0.00008 -0.00229 -0.00241 1.83326 A24 1.85929 0.00068 0.00520 0.00785 0.01315 1.87245 A25 1.90558 -0.00027 -0.00017 -0.00478 -0.00494 1.90064 A26 1.89910 0.00034 -0.00145 0.00596 0.00452 1.90362 A27 1.90939 0.00011 -0.00121 0.00225 0.00103 1.91042 A28 1.86092 0.00028 0.00022 0.00468 0.00489 1.86582 A29 1.94822 -0.00015 0.00140 -0.00510 -0.00372 1.94449 A30 1.93942 -0.00028 0.00119 -0.00280 -0.00163 1.93779 A31 1.90936 0.00011 -0.00121 0.00227 0.00105 1.91042 A32 1.90550 -0.00027 -0.00016 -0.00474 -0.00490 1.90060 A33 1.89914 0.00034 -0.00146 0.00595 0.00450 1.90364 A34 1.94821 -0.00016 0.00141 -0.00511 -0.00373 1.94448 A35 1.93943 -0.00028 0.00118 -0.00282 -0.00165 1.93778 A36 1.86098 0.00027 0.00023 0.00466 0.00487 1.86586 A37 2.11310 0.00106 0.00385 0.00493 0.00878 2.12188 A38 1.99392 0.00014 -0.00069 0.00303 0.00234 1.99626 A39 2.17611 -0.00120 -0.00316 -0.00803 -0.01119 2.16492 A40 1.99389 0.00014 -0.00069 0.00306 0.00236 1.99625 A41 2.11313 0.00106 0.00385 0.00491 0.00876 2.12189 A42 2.17611 -0.00120 -0.00315 -0.00804 -0.01119 2.16492 A43 1.90328 -0.00007 -0.00086 -0.00152 -0.00234 1.90094 A44 1.90328 -0.00008 -0.00086 -0.00152 -0.00235 1.90093 A45 1.88743 0.00112 0.00196 0.00355 0.00544 1.89287 A46 1.92137 0.00036 0.00110 0.00527 0.00631 1.92768 A47 1.89546 0.00031 0.00254 0.00481 0.00720 1.90266 A48 1.92156 0.00035 0.00111 0.00517 0.00621 1.92776 A49 1.89543 0.00031 0.00255 0.00479 0.00719 1.90262 A50 1.94146 -0.00237 -0.00873 -0.02290 -0.03161 1.90986 D1 0.95003 0.00029 0.00684 0.00361 0.01038 0.96040 D2 3.10642 0.00020 -0.00143 0.00221 0.00080 3.10722 D3 -1.12898 -0.00041 0.00066 -0.00365 -0.00298 -1.13196 D4 3.07090 0.00043 0.00593 0.00569 0.01155 3.08245 D5 -1.05589 0.00034 -0.00233 0.00428 0.00197 -1.05392 D6 0.99190 -0.00027 -0.00024 -0.00157 -0.00181 0.99009 D7 -1.18071 0.00018 0.00819 0.00112 0.00925 -1.17146 D8 0.97568 0.00008 -0.00007 -0.00028 -0.00033 0.97535 D9 3.02347 -0.00053 0.00202 -0.00614 -0.00411 3.01936 D10 1.05482 -0.00044 0.00185 -0.00391 -0.00207 1.05275 D11 -1.08181 -0.00014 0.00099 0.00399 0.00497 -1.07684 D12 -3.10656 -0.00050 0.00163 -0.00226 -0.00063 -3.10719 D13 -3.11779 -0.00013 0.00000 -0.00036 -0.00039 -3.11818 D14 1.02877 0.00017 -0.00087 0.00753 0.00666 1.03542 D15 -0.99598 -0.00019 -0.00023 0.00129 0.00106 -0.99493 D16 -0.96038 0.00026 -0.00063 0.00455 0.00390 -0.95648 D17 -3.09701 0.00055 -0.00150 0.01245 0.01094 -3.08606 D18 1.16143 0.00019 -0.00086 0.00620 0.00535 1.16677 D19 2.12426 0.00011 -0.00017 0.00548 0.00530 2.12956 D20 -1.02805 -0.00004 0.00037 -0.00083 -0.00050 -1.02855 D21 0.02154 0.00007 0.00094 0.00441 0.00536 0.02690 D22 -3.13076 -0.00008 0.00148 -0.00190 -0.00044 -3.13121 D23 -2.11935 -0.00009 0.00038 0.00209 0.00251 -2.11685 D24 1.01153 -0.00025 0.00092 -0.00422 -0.00329 1.00824 D25 -3.10681 -0.00020 0.00144 -0.00201 -0.00059 -3.10740 D26 -0.95050 -0.00029 -0.00682 -0.00338 -0.01013 -0.96064 D27 1.12847 0.00041 -0.00064 0.00388 0.00323 1.13170 D28 1.05541 -0.00034 0.00234 -0.00404 -0.00172 1.05370 D29 -3.07146 -0.00043 -0.00592 -0.00541 -0.01126 -3.08272 D30 -0.99249 0.00027 0.00025 0.00185 0.00210 -0.99039 D31 -0.97615 -0.00008 0.00008 0.00053 0.00058 -0.97557 D32 1.18015 -0.00018 -0.00818 -0.00084 -0.00896 1.17119 D33 -3.02406 0.00053 -0.00201 0.00642 0.00440 -3.01966 D34 1.08201 0.00014 -0.00099 -0.00410 -0.00509 1.07692 D35 3.10671 0.00050 -0.00163 0.00216 0.00052 3.10723 D36 -1.05469 0.00044 -0.00185 0.00382 0.00198 -1.05270 D37 -1.02863 -0.00017 0.00087 -0.00761 -0.00674 -1.03537 D38 0.99607 0.00019 0.00023 -0.00135 -0.00113 0.99494 D39 3.11785 0.00012 0.00001 0.00031 0.00034 3.11819 D40 3.09714 -0.00056 0.00149 -0.01253 -0.01103 3.08611 D41 -1.16135 -0.00019 0.00085 -0.00626 -0.00542 -1.16677 D42 0.96044 -0.00026 0.00063 -0.00460 -0.00395 0.95649 D43 1.02812 0.00004 -0.00033 0.00071 0.00042 1.02855 D44 -2.12408 -0.00011 0.00017 -0.00560 -0.00542 -2.12950 D45 3.13073 0.00008 -0.00145 0.00185 0.00042 3.13115 D46 -0.02147 -0.00007 -0.00095 -0.00446 -0.00542 -0.02689 D47 -1.01157 0.00025 -0.00088 0.00416 0.00328 -1.00829 D48 2.11942 0.00009 -0.00038 -0.00215 -0.00256 2.11685 D49 0.00031 0.00000 -0.00001 -0.00014 -0.00015 0.00015 D50 -2.12799 -0.00004 0.00884 -0.00221 0.00658 -2.12140 D51 2.14025 -0.00045 0.00451 -0.00857 -0.00409 2.13616 D52 2.12880 0.00003 -0.00886 0.00184 -0.00697 2.12182 D53 0.00050 0.00000 -0.00001 -0.00022 -0.00024 0.00027 D54 -2.01445 -0.00041 -0.00434 -0.00659 -0.01091 -2.02536 D55 -2.13937 0.00044 -0.00454 0.00821 0.00369 -2.13568 D56 2.01552 0.00041 0.00431 0.00615 0.01043 2.02595 D57 0.00056 0.00000 -0.00002 -0.00022 -0.00024 0.00032 D58 -1.89754 0.00013 -0.00192 0.00944 0.00750 -1.89005 D59 2.27649 -0.00019 -0.00212 0.00520 0.00295 2.27944 D60 0.19332 -0.00002 -0.00028 0.00635 0.00607 0.19939 D61 1.89672 -0.00012 0.00195 -0.00912 -0.00714 1.88959 D62 -0.19426 0.00003 0.00032 -0.00599 -0.00567 -0.19992 D63 -2.27741 0.00019 0.00216 -0.00483 -0.00254 -2.27995 D64 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D65 2.11086 -0.00037 -0.00011 -0.00770 -0.00781 2.10305 D66 -2.09734 -0.00032 0.00185 -0.00708 -0.00522 -2.10256 D67 -2.11103 0.00037 0.00011 0.00782 0.00793 -2.10310 D68 -0.00015 0.00000 0.00000 0.00009 0.00009 -0.00005 D69 2.07484 0.00006 0.00196 0.00071 0.00268 2.07752 D70 2.09725 0.00032 -0.00185 0.00715 0.00530 2.10255 D71 -2.07504 -0.00006 -0.00195 -0.00058 -0.00254 -2.07759 D72 -0.00006 0.00000 0.00001 0.00004 0.00005 -0.00001 D73 0.00002 0.00000 -0.00003 0.00004 0.00001 0.00004 D74 -3.13052 0.00015 -0.00062 0.00652 0.00587 -3.12464 D75 3.13046 -0.00014 0.00061 -0.00644 -0.00581 3.12465 D76 -0.00008 0.00000 0.00002 0.00004 0.00006 -0.00003 D77 -0.32210 -0.00026 0.00004 -0.01160 -0.01161 -0.33371 D78 1.77787 0.00107 0.00316 0.00001 0.00322 1.78109 D79 -2.37588 -0.00142 -0.00529 -0.02188 -0.02727 -2.40315 D80 0.32249 0.00026 -0.00005 0.01145 0.01144 0.33393 D81 -1.77736 -0.00108 -0.00318 -0.00023 -0.00345 -1.78081 D82 2.37629 0.00142 0.00526 0.02174 0.02711 2.40340 Item Value Threshold Converged? Maximum Force 0.005134 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.056404 0.001800 NO RMS Displacement 0.008405 0.001200 NO Predicted change in Energy=-3.497421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236313 -1.246212 0.002403 2 6 0 -1.235974 1.343283 0.003787 3 6 0 -0.013494 -0.727146 -0.795617 4 1 0 -0.041410 -1.133811 -1.809863 5 6 0 -0.013367 0.824749 -0.794900 6 1 0 -0.041485 1.232362 -1.808754 7 1 0 -1.261507 2.435097 -0.020899 8 1 0 -1.262149 -2.337992 -0.023439 9 6 0 -1.135508 0.824981 1.464796 10 1 0 -0.225064 1.223733 1.920167 11 1 0 -1.977377 1.217036 2.041540 12 6 0 -1.135713 -0.729488 1.463973 13 1 0 -0.225352 -1.128950 1.918872 14 1 0 -1.977679 -1.121925 2.040315 15 6 0 -2.459683 -0.620278 -0.636157 16 1 0 -3.264851 -1.228225 -1.039683 17 6 0 -2.459523 0.718348 -0.635422 18 1 0 -3.264535 1.326929 -1.038302 19 8 0 1.243152 -1.098532 -0.223406 20 8 0 1.243518 1.195375 -0.222751 21 6 0 1.845759 0.048183 0.342624 22 1 0 1.721171 0.047840 1.436933 23 1 0 2.913750 0.048116 0.097404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.589495 0.000000 3 C 1.549694 2.533807 0.000000 4 H 2.173646 3.294284 1.093092 0.000000 5 C 2.533805 1.549692 1.551896 2.206104 0.000000 6 H 3.294121 2.173571 2.206106 2.366173 1.093087 7 H 3.681468 1.092391 3.486761 4.174462 2.179484 8 H 1.092392 3.681469 2.179501 2.476201 3.486767 9 C 2.537438 1.553473 2.962682 3.969548 2.522981 10 H 3.286498 2.169963 3.350548 4.416431 2.752380 11 H 3.282506 2.172108 3.960573 4.909965 3.472264 12 C 1.553483 2.537435 2.522921 3.475483 2.962740 13 H 2.169941 3.286463 2.752232 3.733273 3.350588 14 H 2.172131 3.282503 3.472230 4.309658 3.960620 15 C 1.515317 2.400534 2.453709 2.736667 2.845658 16 H 2.280622 3.437707 3.298783 3.315519 3.853151 17 C 2.400533 1.515324 2.845729 3.264518 2.453658 18 H 3.437704 2.280631 3.853231 4.127843 3.298716 19 O 2.494102 3.487139 1.429864 2.041614 2.367373 20 O 3.487348 2.494208 2.367349 3.097591 1.429852 21 C 3.360116 3.359936 2.313774 3.097050 2.313734 22 H 3.532585 3.532250 2.931544 3.878747 2.931431 23 H 4.348256 4.348152 3.157100 3.710470 3.157115 6 7 8 9 10 6 H 0.000000 7 H 2.476176 0.000000 8 H 4.174303 4.773090 0.000000 9 C 3.475482 2.194457 3.497897 0.000000 10 H 3.733447 2.511842 4.187963 1.093286 0.000000 11 H 4.309603 2.499959 4.172999 1.093199 1.756524 12 C 3.969501 3.497895 2.194463 1.554470 2.202832 13 H 4.416423 4.187930 2.511833 2.202820 2.352683 14 H 4.909873 4.172998 2.499976 2.197935 2.930564 15 C 3.264190 3.339084 2.181755 2.873364 3.863766 16 H 4.127475 4.297818 2.505026 3.875845 4.900318 17 C 2.736389 2.181767 3.339078 2.485016 3.432092 18 H 3.315206 2.505048 4.297807 3.324185 4.242826 19 O 3.097852 4.335996 2.802281 3.493988 3.484750 20 O 2.041570 2.802286 4.336217 2.940200 2.598006 21 C 3.097160 3.935049 3.935344 3.278817 2.856374 22 H 3.878729 4.089088 4.089631 2.960632 2.324666 23 H 3.710700 4.810867 4.811055 4.343935 3.815324 11 12 13 14 15 11 H 0.000000 12 C 2.197940 0.000000 13 H 2.930578 1.093280 0.000000 14 H 2.338962 1.093199 1.756545 0.000000 15 C 3.283049 2.485029 3.432078 2.765408 0.000000 16 H 4.138941 3.324194 4.242813 3.339835 1.086613 17 C 2.765372 2.873354 3.863735 3.283039 1.338626 18 H 3.339802 3.875838 4.900291 4.138933 2.145023 19 O 4.567674 2.939803 2.597457 3.936843 3.756338 20 O 3.937213 3.494407 3.485199 4.568091 4.145020 21 C 4.343835 3.278929 2.856519 4.343961 4.465612 22 H 3.925790 2.960872 2.325092 3.926056 4.714194 23 H 5.391583 4.344000 3.815388 5.391659 5.464306 16 17 18 19 20 16 H 0.000000 17 C 2.145024 0.000000 18 H 2.555155 1.086613 0.000000 19 O 4.583145 4.144950 5.183258 0.000000 20 O 5.183301 3.756377 4.583118 2.293907 0.000000 21 C 5.445946 4.465552 5.445848 1.413677 1.413645 22 H 5.711602 4.714069 5.711403 2.073499 2.073533 23 H 6.410704 5.464276 6.410647 2.051492 2.051433 21 22 23 21 C 0.000000 22 H 1.101379 0.000000 23 H 1.095781 1.793483 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 -0.796339 -1.294724 -0.027874 2 6 0 -0.796154 1.294771 -0.027194 3 6 0 0.424902 -0.775803 -0.828400 4 1 0 0.395048 -1.182744 -1.842480 5 6 0 0.424937 0.776093 -0.828105 6 1 0 0.394832 1.183429 -1.842013 7 1 0 -0.821801 2.386576 -0.052127 8 1 0 -0.822160 -2.386513 -0.053370 9 6 0 -0.692830 0.776871 1.433758 10 1 0 0.218469 1.175802 1.887258 11 1 0 -1.533605 1.169033 2.012024 12 6 0 -0.692943 -0.777598 1.433358 13 1 0 0.218321 -1.176881 1.886602 14 1 0 -1.533769 -1.169929 2.011434 15 6 0 -2.020980 -0.669037 -0.664237 16 1 0 -2.826891 -1.277142 -1.066039 17 6 0 -2.020900 0.669589 -0.663865 18 1 0 -2.826727 1.278013 -1.065352 19 8 0 1.682675 -1.146958 -0.258521 20 8 0 1.682904 1.146949 -0.258489 21 6 0 2.286307 -0.000053 0.306031 22 1 0 2.163837 -0.000106 1.400579 23 1 0 3.353822 -0.000122 0.058745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122347 1.1834856 1.0840873 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.2166361106 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.90D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_product_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 -0.000495 -0.000017 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601649068 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001102952 0.000632846 -0.000427399 2 6 -0.001103354 -0.000630829 -0.000428625 3 6 0.000847639 -0.001306537 0.000977885 4 1 0.000103963 -0.000270848 -0.000621542 5 6 0.000846272 0.001301777 0.000969328 6 1 0.000107169 0.000269841 -0.000624561 7 1 0.000151708 0.000624714 0.000175185 8 1 0.000153163 -0.000624305 0.000174963 9 6 -0.000143037 -0.000283206 -0.000131121 10 1 0.000391894 0.000112223 0.000208764 11 1 -0.000348617 -0.000000399 0.000076702 12 6 -0.000145399 0.000284340 -0.000134523 13 1 0.000392542 -0.000113905 0.000211446 14 1 -0.000347854 -0.000000776 0.000075918 15 6 0.000002692 -0.001042500 0.000238580 16 1 0.000142632 0.000421506 0.000022310 17 6 0.000005243 0.001043660 0.000237894 18 1 0.000142327 -0.000420875 0.000022345 19 8 -0.000567370 0.001335069 -0.000635050 20 8 -0.000576737 -0.001322607 -0.000625874 21 6 0.000243339 -0.000009449 -0.000634271 22 1 -0.000014348 0.000001952 0.000813686 23 1 0.000819085 -0.000001690 0.000057959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335069 RMS 0.000571581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000851090 RMS 0.000280939 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.61D-04 DEPred=-3.50D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.62D-02 DXNew= 8.4853D-01 2.5872D-01 Trust test= 1.03D+00 RLast= 8.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01128 0.01276 0.01609 Eigenvalues --- 0.01830 0.01965 0.02789 0.03132 0.03617 Eigenvalues --- 0.04187 0.04409 0.04462 0.04930 0.04963 Eigenvalues --- 0.05196 0.05205 0.05543 0.06548 0.06889 Eigenvalues --- 0.07434 0.07645 0.07759 0.07801 0.08199 Eigenvalues --- 0.08423 0.08733 0.08848 0.10178 0.10268 Eigenvalues --- 0.11828 0.12033 0.12235 0.14981 0.15985 Eigenvalues --- 0.16304 0.19026 0.20834 0.23681 0.24183 Eigenvalues --- 0.25526 0.25785 0.27259 0.27758 0.27808 Eigenvalues --- 0.30075 0.32660 0.32907 0.32942 0.32946 Eigenvalues --- 0.33107 0.33160 0.33256 0.33287 0.33745 Eigenvalues --- 0.34424 0.35744 0.36099 0.36216 0.36670 Eigenvalues --- 0.38233 0.39343 0.51290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.61785120D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04034 -0.04034 Iteration 1 RMS(Cart)= 0.00449744 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92850 0.00079 -0.00002 0.00289 0.00286 2.93136 R2 2.06432 0.00062 -0.00004 0.00165 0.00160 2.06593 R3 2.93566 0.00017 0.00018 0.00071 0.00090 2.93656 R4 2.86353 -0.00027 -0.00025 -0.00097 -0.00122 2.86231 R5 2.92849 0.00079 -0.00002 0.00289 0.00287 2.93136 R6 2.06432 0.00062 -0.00004 0.00165 0.00160 2.06593 R7 2.93564 0.00017 0.00018 0.00072 0.00091 2.93654 R8 2.86355 -0.00027 -0.00025 -0.00098 -0.00123 2.86232 R9 2.06565 0.00068 -0.00003 0.00185 0.00182 2.06746 R10 2.93266 0.00080 0.00019 0.00302 0.00321 2.93587 R11 2.70205 -0.00045 -0.00061 -0.00180 -0.00241 2.69964 R12 2.06563 0.00068 -0.00003 0.00186 0.00182 2.06746 R13 2.70203 -0.00045 -0.00060 -0.00179 -0.00240 2.69963 R14 2.06601 0.00045 -0.00010 0.00115 0.00105 2.06706 R15 2.06585 0.00031 -0.00007 0.00073 0.00066 2.06651 R16 2.93752 -0.00007 0.00012 -0.00027 -0.00015 2.93737 R17 2.06600 0.00046 -0.00010 0.00116 0.00105 2.06705 R18 2.06585 0.00031 -0.00007 0.00073 0.00066 2.06651 R19 2.05340 -0.00035 0.00005 -0.00082 -0.00077 2.05263 R20 2.52964 0.00053 0.00018 0.00117 0.00135 2.53099 R21 2.05340 -0.00035 0.00005 -0.00082 -0.00077 2.05263 R22 2.67146 -0.00019 -0.00061 -0.00133 -0.00194 2.66953 R23 2.67140 -0.00018 -0.00060 -0.00130 -0.00190 2.66950 R24 2.08130 0.00081 0.00028 0.00269 0.00297 2.08427 R25 2.07073 0.00079 0.00016 0.00244 0.00259 2.07332 A1 1.91903 -0.00010 0.00005 -0.00038 -0.00033 1.91870 A2 1.89861 0.00019 -0.00001 0.00122 0.00120 1.89982 A3 1.85635 0.00005 -0.00021 0.00026 0.00005 1.85640 A4 1.93502 -0.00005 0.00002 -0.00151 -0.00149 1.93353 A5 1.96468 0.00014 0.00012 0.00198 0.00210 1.96678 A6 1.88742 -0.00024 0.00002 -0.00150 -0.00148 1.88594 A7 1.91901 -0.00010 0.00005 -0.00038 -0.00032 1.91869 A8 1.89869 0.00019 -0.00002 0.00118 0.00116 1.89985 A9 1.85629 0.00005 -0.00020 0.00028 0.00008 1.85636 A10 1.93503 -0.00004 0.00002 -0.00150 -0.00148 1.93354 A11 1.96469 0.00014 0.00012 0.00197 0.00209 1.96677 A12 1.88740 -0.00024 0.00002 -0.00149 -0.00147 1.88594 A13 1.91033 -0.00011 -0.00009 -0.00097 -0.00107 1.90926 A14 1.91216 -0.00014 0.00005 -0.00054 -0.00049 1.91168 A15 1.98276 0.00069 -0.00011 0.00569 0.00558 1.98834 A16 1.95246 0.00016 -0.00029 -0.00114 -0.00143 1.95102 A17 1.87249 -0.00017 0.00053 -0.00126 -0.00074 1.87175 A18 1.83328 -0.00041 -0.00010 -0.00177 -0.00187 1.83141 A19 1.91217 -0.00014 0.00005 -0.00054 -0.00049 1.91168 A20 1.91023 -0.00011 -0.00009 -0.00093 -0.00102 1.90921 A21 1.98290 0.00068 -0.00011 0.00563 0.00552 1.98842 A22 1.95247 0.00016 -0.00029 -0.00114 -0.00143 1.95104 A23 1.83326 -0.00041 -0.00010 -0.00177 -0.00187 1.83140 A24 1.87245 -0.00017 0.00053 -0.00125 -0.00072 1.87173 A25 1.90064 0.00003 -0.00020 0.00085 0.00065 1.90128 A26 1.90362 -0.00006 0.00018 -0.00098 -0.00080 1.90282 A27 1.91042 0.00009 0.00004 0.00032 0.00036 1.91078 A28 1.86582 0.00007 0.00020 0.00113 0.00132 1.86714 A29 1.94449 -0.00008 -0.00015 0.00017 0.00002 1.94452 A30 1.93779 -0.00005 -0.00007 -0.00146 -0.00153 1.93626 A31 1.91042 0.00009 0.00004 0.00032 0.00036 1.91078 A32 1.90060 0.00003 -0.00020 0.00087 0.00067 1.90127 A33 1.90364 -0.00006 0.00018 -0.00100 -0.00082 1.90282 A34 1.94448 -0.00008 -0.00015 0.00018 0.00003 1.94451 A35 1.93778 -0.00005 -0.00007 -0.00146 -0.00153 1.93626 A36 1.86586 0.00007 0.00020 0.00111 0.00131 1.86716 A37 2.12188 0.00026 0.00035 0.00229 0.00265 2.12453 A38 1.99626 0.00005 0.00009 0.00031 0.00040 1.99666 A39 2.16492 -0.00030 -0.00045 -0.00258 -0.00303 2.16189 A40 1.99625 0.00005 0.00010 0.00031 0.00040 1.99666 A41 2.12189 0.00026 0.00035 0.00229 0.00264 2.12453 A42 2.16492 -0.00030 -0.00045 -0.00258 -0.00303 2.16189 A43 1.90094 0.00085 -0.00009 0.00375 0.00365 1.90459 A44 1.90093 0.00085 -0.00009 0.00375 0.00366 1.90459 A45 1.89287 -0.00082 0.00022 -0.00320 -0.00298 1.88989 A46 1.92768 0.00016 0.00025 0.00036 0.00061 1.92829 A47 1.90266 0.00034 0.00029 0.00268 0.00297 1.90563 A48 1.92776 0.00015 0.00025 0.00033 0.00058 1.92834 A49 1.90262 0.00035 0.00029 0.00270 0.00299 1.90560 A50 1.90986 -0.00017 -0.00128 -0.00278 -0.00405 1.90580 D1 0.96040 0.00010 0.00042 0.00458 0.00500 0.96540 D2 3.10722 0.00014 0.00003 0.00217 0.00220 3.10942 D3 -1.13196 -0.00005 -0.00012 0.00313 0.00301 -1.12895 D4 3.08245 0.00011 0.00047 0.00326 0.00372 3.08617 D5 -1.05392 0.00014 0.00008 0.00085 0.00093 -1.05300 D6 0.99009 -0.00004 -0.00007 0.00181 0.00173 0.99182 D7 -1.17146 -0.00004 0.00037 0.00225 0.00262 -1.16884 D8 0.97535 -0.00001 -0.00001 -0.00016 -0.00017 0.97518 D9 3.01936 -0.00020 -0.00017 0.00080 0.00063 3.02000 D10 1.05275 0.00000 -0.00008 -0.00025 -0.00033 1.05241 D11 -1.07684 0.00002 0.00020 -0.00122 -0.00102 -1.07786 D12 -3.10719 -0.00005 -0.00003 -0.00247 -0.00250 -3.10969 D13 -3.11818 -0.00003 -0.00002 -0.00088 -0.00090 -3.11907 D14 1.03542 -0.00001 0.00027 -0.00185 -0.00158 1.03384 D15 -0.99493 -0.00007 0.00004 -0.00310 -0.00306 -0.99799 D16 -0.95648 -0.00004 0.00016 -0.00040 -0.00024 -0.95672 D17 -3.08606 -0.00002 0.00044 -0.00137 -0.00093 -3.08699 D18 1.16677 -0.00009 0.00022 -0.00262 -0.00240 1.16437 D19 2.12956 -0.00008 0.00021 -0.00158 -0.00137 2.12819 D20 -1.02855 -0.00011 -0.00002 -0.00028 -0.00031 -1.02885 D21 0.02690 -0.00007 0.00022 -0.00244 -0.00222 0.02467 D22 -3.13121 -0.00011 -0.00002 -0.00114 -0.00116 -3.13237 D23 -2.11685 0.00006 0.00010 -0.00077 -0.00067 -2.11752 D24 1.00824 0.00003 -0.00013 0.00052 0.00039 1.00863 D25 -3.10740 -0.00014 -0.00002 -0.00206 -0.00208 -3.10948 D26 -0.96064 -0.00010 -0.00041 -0.00444 -0.00485 -0.96548 D27 1.13170 0.00005 0.00013 -0.00298 -0.00285 1.12885 D28 1.05370 -0.00014 -0.00007 -0.00072 -0.00079 1.05291 D29 -3.08272 -0.00011 -0.00045 -0.00310 -0.00355 -3.08628 D30 -0.99039 0.00004 0.00008 -0.00164 -0.00156 -0.99194 D31 -0.97557 0.00001 0.00002 0.00028 0.00030 -0.97527 D32 1.17119 0.00004 -0.00036 -0.00210 -0.00246 1.16873 D33 -3.01966 0.00020 0.00018 -0.00064 -0.00046 -3.02012 D34 1.07692 -0.00002 -0.00021 0.00119 0.00099 1.07791 D35 3.10723 0.00005 0.00002 0.00246 0.00249 3.10971 D36 -1.05270 0.00000 0.00008 0.00025 0.00033 -1.05238 D37 -1.03537 0.00001 -0.00027 0.00183 0.00156 -1.03381 D38 0.99494 0.00007 -0.00005 0.00310 0.00306 0.99800 D39 3.11819 0.00002 0.00001 0.00089 0.00090 3.11910 D40 3.08611 0.00002 -0.00044 0.00136 0.00091 3.08702 D41 -1.16677 0.00009 -0.00022 0.00263 0.00241 -1.16436 D42 0.95649 0.00004 -0.00016 0.00041 0.00025 0.95674 D43 1.02855 0.00011 0.00002 0.00032 0.00034 1.02888 D44 -2.12950 0.00008 -0.00022 0.00155 0.00133 -2.12816 D45 3.13115 0.00011 0.00002 0.00120 0.00122 3.13236 D46 -0.02689 0.00007 -0.00022 0.00243 0.00221 -0.02468 D47 -1.00829 -0.00003 0.00013 -0.00046 -0.00033 -1.00862 D48 2.11685 -0.00006 -0.00010 0.00077 0.00066 2.11752 D49 0.00015 0.00000 -0.00001 -0.00009 -0.00009 0.00006 D50 -2.12140 0.00013 0.00027 0.00222 0.00248 -2.11892 D51 2.13616 0.00049 -0.00016 0.00528 0.00511 2.14127 D52 2.12182 -0.00013 -0.00028 -0.00245 -0.00273 2.11909 D53 0.00027 0.00000 -0.00001 -0.00015 -0.00016 0.00011 D54 -2.02536 0.00036 -0.00044 0.00292 0.00248 -2.02288 D55 -2.13568 -0.00050 0.00015 -0.00554 -0.00538 -2.14107 D56 2.02595 -0.00036 0.00042 -0.00323 -0.00281 2.02314 D57 0.00032 0.00000 -0.00001 -0.00017 -0.00018 0.00014 D58 -1.89005 0.00007 0.00030 -0.00209 -0.00179 -1.89184 D59 2.27944 -0.00010 0.00012 -0.00356 -0.00344 2.27600 D60 0.19939 0.00001 0.00024 -0.00074 -0.00049 0.19890 D61 1.88959 -0.00006 -0.00029 0.00233 0.00204 1.89163 D62 -0.19992 0.00000 -0.00023 0.00101 0.00079 -0.19914 D63 -2.27995 0.00010 -0.00010 0.00382 0.00372 -2.27624 D64 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D65 2.10305 0.00005 -0.00032 0.00140 0.00108 2.10413 D66 -2.10256 0.00005 -0.00021 0.00195 0.00174 -2.10082 D67 -2.10310 -0.00005 0.00032 -0.00140 -0.00107 -2.10417 D68 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D69 2.07752 0.00000 0.00011 0.00057 0.00068 2.07820 D70 2.10255 -0.00005 0.00021 -0.00196 -0.00175 2.10080 D71 -2.07759 0.00000 -0.00010 -0.00055 -0.00065 -2.07824 D72 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D73 0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D74 -3.12464 0.00003 0.00024 -0.00136 -0.00113 -3.12577 D75 3.12465 -0.00003 -0.00023 0.00134 0.00111 3.12576 D76 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D77 -0.33371 0.00015 -0.00047 0.00205 0.00158 -0.33213 D78 1.78109 -0.00009 0.00013 0.00063 0.00076 1.78185 D79 -2.40315 0.00002 -0.00110 -0.00088 -0.00198 -2.40513 D80 0.33393 -0.00015 0.00046 -0.00216 -0.00170 0.33223 D81 -1.78081 0.00009 -0.00014 -0.00077 -0.00091 -1.78172 D82 2.40340 -0.00002 0.00109 0.00075 0.00185 2.40525 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.025876 0.001800 NO RMS Displacement 0.004495 0.001200 NO Predicted change in Energy=-3.082704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237310 -1.246845 0.003922 2 6 0 -1.237022 1.343937 0.005266 3 6 0 -0.012115 -0.727975 -0.793525 4 1 0 -0.041527 -1.133512 -1.809217 5 6 0 -0.011971 0.825620 -0.792764 6 1 0 -0.041420 1.232170 -1.808047 7 1 0 -1.261498 2.436665 -0.017566 8 1 0 -1.262035 -2.339544 -0.020032 9 6 0 -1.140365 0.824974 1.466807 10 1 0 -0.231164 1.223982 1.925755 11 1 0 -1.985516 1.215582 2.040389 12 6 0 -1.140526 -0.729415 1.466004 13 1 0 -0.231395 -1.129083 1.924508 14 1 0 -1.985756 -1.120435 2.039188 15 6 0 -2.459153 -0.620658 -0.635782 16 1 0 -3.264690 -1.225664 -1.041880 17 6 0 -2.459003 0.718684 -0.635094 18 1 0 -3.264403 1.324290 -1.040570 19 8 0 1.246359 -1.096480 -0.226682 20 8 0 1.246653 1.193314 -0.225739 21 6 0 1.853235 0.048117 0.336511 22 1 0 1.734865 0.047650 1.433090 23 1 0 2.922124 0.048100 0.089081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.590783 0.000000 3 C 1.551209 2.535997 0.000000 4 H 2.174905 3.295347 1.094054 0.000000 5 C 2.535996 1.551210 1.553595 2.207318 0.000000 6 H 3.295285 2.174870 2.207325 2.365683 1.094052 7 H 3.683652 1.093241 3.489702 4.176663 2.181219 8 H 1.093241 3.683652 2.181225 2.478978 3.489704 9 C 2.538083 1.553952 2.965417 3.971831 2.525655 10 H 3.287972 2.171271 3.354490 4.420832 2.756280 11 H 3.281853 2.172198 3.962675 4.910886 3.474724 12 C 1.553958 2.538081 2.525626 3.478242 2.965435 13 H 2.171264 3.287949 2.756207 3.738552 3.354486 14 H 2.172202 3.281855 3.474701 4.311661 3.962690 15 C 1.514672 2.400871 2.454464 2.735851 2.846939 16 H 2.281320 3.436685 3.299791 3.314526 3.853571 17 C 2.400870 1.514675 2.846960 3.263952 2.454437 18 H 3.436685 2.281323 3.853596 4.125354 3.299757 19 O 2.498880 3.489501 1.428588 2.040696 2.366075 20 O 3.489584 2.498938 2.366058 3.095308 1.428583 21 C 3.367345 3.367278 2.314915 3.096856 2.314901 22 H 3.542889 3.542760 2.934510 3.881142 2.934467 23 H 4.357181 4.357145 3.160861 3.712542 3.160870 6 7 8 9 10 6 H 0.000000 7 H 2.478955 0.000000 8 H 4.176606 4.776209 0.000000 9 C 3.478240 2.194444 3.498523 0.000000 10 H 3.738629 2.511710 4.188973 1.093840 0.000000 11 H 4.311640 2.500085 4.172251 1.093550 1.758113 12 C 3.971808 3.498525 2.194443 1.554389 2.203196 13 H 4.420812 4.188953 2.511707 2.203192 2.353066 14 H 4.910846 4.172259 2.500077 2.197025 2.930486 15 C 3.263833 3.341226 2.183302 2.872270 3.863690 16 H 4.125219 4.298215 2.509089 3.874453 4.899990 17 C 2.735725 2.183304 3.341226 2.483564 3.431696 18 H 3.314382 2.509092 4.298215 3.323822 4.243781 19 O 3.095432 4.337763 2.807126 3.500906 3.492936 20 O 2.040671 2.807148 4.337847 2.949278 2.610328 21 C 3.096906 3.941078 3.941187 3.292828 2.872817 22 H 3.881139 4.097559 4.097763 2.978643 2.343448 23 H 3.712641 4.818642 4.818707 4.359527 3.833966 11 12 13 14 15 11 H 0.000000 12 C 2.197030 0.000000 13 H 2.930499 1.093838 0.000000 14 H 2.336018 1.093549 1.758126 0.000000 15 C 3.279939 2.483568 3.431689 2.762128 0.000000 16 H 4.134774 3.323826 4.243780 3.337624 1.086204 17 C 2.762120 2.872278 3.863683 3.279955 1.339342 18 H 3.337615 3.874464 4.899986 4.134795 2.143620 19 O 4.574960 2.949092 2.610065 3.947317 3.758269 20 O 3.947499 3.501072 3.493096 4.575128 4.146278 21 C 4.359150 3.292858 2.872842 4.359183 4.470940 22 H 3.946405 2.978722 2.343581 3.946491 4.724050 23 H 5.408840 4.359538 3.833958 5.408852 5.470905 16 17 18 19 20 16 H 0.000000 17 C 2.143618 0.000000 18 H 2.549955 1.086204 0.000000 19 O 4.585936 4.146242 5.183581 0.000000 20 O 5.183605 3.758288 4.585927 2.289794 0.000000 21 C 5.451206 4.470914 5.451164 1.412652 1.412638 22 H 5.722094 4.724002 5.722017 2.074250 2.074274 23 H 6.417026 5.470890 6.417000 2.053767 2.053735 21 22 23 21 C 0.000000 22 H 1.102949 0.000000 23 H 1.097153 1.793306 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 -0.797731 -1.295382 -0.028506 2 6 0 -0.797664 1.295401 -0.028201 3 6 0 0.428373 -0.776727 -0.824694 4 1 0 0.400211 -1.182674 -1.840258 5 6 0 0.428385 0.776868 -0.824556 6 1 0 0.400116 1.183009 -1.840037 7 1 0 -0.822206 2.388117 -0.051501 8 1 0 -0.822334 -2.388092 -0.052050 9 6 0 -0.702711 0.777032 1.433663 10 1 0 0.205905 1.176302 1.893538 11 1 0 -1.548582 1.167799 2.006076 12 6 0 -0.702740 -0.777357 1.433484 13 1 0 0.205876 -1.176763 1.893236 14 1 0 -1.548621 -1.168219 2.005814 15 6 0 -2.018860 -0.669556 -0.669922 16 1 0 -2.823860 -1.274794 -1.076740 17 6 0 -2.018825 0.669786 -0.669771 18 1 0 -2.823791 1.275161 -1.076453 19 8 0 1.686200 -1.144897 -0.256198 20 8 0 1.686298 1.144897 -0.256174 21 6 0 2.292305 -0.000023 0.307261 22 1 0 2.172622 -0.000060 1.403697 23 1 0 3.361488 -0.000047 0.061110 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0123645 1.1802816 1.0817063 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8483233180 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.96D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_product_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000059 0.001395 -0.000014 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601675035 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169989 0.000126637 -0.000054774 2 6 -0.000169149 -0.000125336 -0.000057102 3 6 0.000185478 -0.000354591 0.000081369 4 1 0.000015900 -0.000119276 -0.000052975 5 6 0.000185798 0.000352290 0.000078189 6 1 0.000017144 0.000117654 -0.000054420 7 1 0.000029987 0.000079894 0.000042758 8 1 0.000030443 -0.000079934 0.000042267 9 6 0.000081038 -0.000167956 -0.000140270 10 1 0.000130807 0.000009509 0.000077605 11 1 -0.000036626 0.000069061 0.000021304 12 6 0.000078672 0.000168861 -0.000142580 13 1 0.000130596 -0.000010336 0.000078916 14 1 -0.000036108 -0.000069875 0.000021935 15 6 0.000098581 -0.000007655 0.000013278 16 1 0.000055519 0.000050627 0.000019482 17 6 0.000098000 0.000008244 0.000016201 18 1 0.000055457 -0.000050725 0.000019534 19 8 -0.000259064 -0.000239726 -0.000161769 20 8 -0.000262835 0.000246341 -0.000155286 21 6 -0.000016817 -0.000004779 0.000546436 22 1 -0.000140943 0.000001910 0.000025574 23 1 -0.000101888 -0.000000838 -0.000265671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546436 RMS 0.000141723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347450 RMS 0.000090091 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.60D-05 DEPred=-3.08D-05 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 8.4853D-01 7.5293D-02 Trust test= 8.42D-01 RLast= 2.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01122 0.01277 0.01609 Eigenvalues --- 0.01827 0.01991 0.02939 0.03132 0.03612 Eigenvalues --- 0.04190 0.04417 0.04515 0.04910 0.04932 Eigenvalues --- 0.05186 0.05197 0.05694 0.06541 0.06901 Eigenvalues --- 0.07434 0.07645 0.07760 0.07809 0.08081 Eigenvalues --- 0.08173 0.08855 0.09443 0.10260 0.10284 Eigenvalues --- 0.11816 0.12000 0.12220 0.14555 0.15987 Eigenvalues --- 0.16323 0.19030 0.21003 0.24084 0.24195 Eigenvalues --- 0.25576 0.25787 0.27742 0.27810 0.28274 Eigenvalues --- 0.30298 0.32522 0.32907 0.32942 0.32949 Eigenvalues --- 0.33048 0.33135 0.33160 0.33287 0.33459 Eigenvalues --- 0.33863 0.35286 0.36090 0.36216 0.36237 Eigenvalues --- 0.38400 0.39345 0.51109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83614575D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85464 0.16038 -0.01502 Iteration 1 RMS(Cart)= 0.00203699 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93136 -0.00020 -0.00042 0.00019 -0.00024 2.93112 R2 2.06593 0.00008 -0.00025 0.00053 0.00028 2.06621 R3 2.93656 -0.00003 -0.00006 -0.00002 -0.00008 2.93648 R4 2.86231 -0.00011 0.00008 -0.00054 -0.00045 2.86186 R5 2.93136 -0.00020 -0.00043 0.00019 -0.00024 2.93112 R6 2.06593 0.00008 -0.00025 0.00053 0.00028 2.06621 R7 2.93654 -0.00003 -0.00006 -0.00001 -0.00008 2.93647 R8 2.86232 -0.00011 0.00009 -0.00054 -0.00045 2.86187 R9 2.06746 0.00009 -0.00028 0.00061 0.00034 2.06780 R10 2.93587 0.00035 -0.00040 0.00220 0.00180 2.93767 R11 2.69964 -0.00035 0.00012 -0.00085 -0.00072 2.69892 R12 2.06746 0.00009 -0.00028 0.00062 0.00034 2.06780 R13 2.69963 -0.00035 0.00012 -0.00084 -0.00072 2.69891 R14 2.06706 0.00015 -0.00019 0.00063 0.00044 2.06750 R15 2.06651 0.00006 -0.00012 0.00032 0.00020 2.06671 R16 2.93737 -0.00008 0.00007 -0.00035 -0.00028 2.93709 R17 2.06705 0.00015 -0.00019 0.00064 0.00045 2.06750 R18 2.06651 0.00006 -0.00012 0.00032 0.00020 2.06670 R19 2.05263 -0.00008 0.00013 -0.00035 -0.00022 2.05241 R20 2.53099 0.00003 -0.00013 -0.00001 -0.00014 2.53086 R21 2.05263 -0.00008 0.00013 -0.00035 -0.00022 2.05241 R22 2.66953 0.00020 0.00006 0.00028 0.00033 2.66986 R23 2.66950 0.00020 0.00005 0.00029 0.00034 2.66984 R24 2.08427 0.00004 -0.00033 0.00056 0.00023 2.08451 R25 2.07332 -0.00004 -0.00032 0.00035 0.00003 2.07335 A1 1.91870 0.00000 0.00007 -0.00015 -0.00009 1.91861 A2 1.89982 -0.00010 -0.00018 -0.00086 -0.00104 1.89877 A3 1.85640 0.00002 -0.00008 0.00044 0.00036 1.85675 A4 1.93353 0.00000 0.00022 -0.00063 -0.00041 1.93313 A5 1.96678 0.00004 -0.00026 0.00079 0.00053 1.96731 A6 1.88594 0.00004 0.00022 0.00040 0.00063 1.88657 A7 1.91869 0.00000 0.00007 -0.00015 -0.00008 1.91861 A8 1.89985 -0.00010 -0.00018 -0.00088 -0.00106 1.89879 A9 1.85636 0.00002 -0.00009 0.00046 0.00037 1.85674 A10 1.93354 0.00000 0.00022 -0.00063 -0.00041 1.93313 A11 1.96677 0.00004 -0.00026 0.00079 0.00053 1.96731 A12 1.88594 0.00004 0.00022 0.00041 0.00063 1.88657 A13 1.90926 0.00006 0.00012 0.00029 0.00041 1.90967 A14 1.91168 -0.00003 0.00009 -0.00034 -0.00025 1.91142 A15 1.98834 -0.00017 -0.00085 -0.00033 -0.00118 1.98716 A16 1.95102 0.00001 0.00010 0.00088 0.00099 1.95201 A17 1.87175 0.00003 0.00030 -0.00008 0.00022 1.87197 A18 1.83141 0.00009 0.00024 -0.00040 -0.00017 1.83124 A19 1.91168 -0.00003 0.00009 -0.00034 -0.00025 1.91142 A20 1.90921 0.00007 0.00011 0.00032 0.00043 1.90965 A21 1.98842 -0.00017 -0.00084 -0.00038 -0.00122 1.98720 A22 1.95104 0.00001 0.00010 0.00088 0.00098 1.95202 A23 1.83140 0.00009 0.00024 -0.00040 -0.00016 1.83123 A24 1.87173 0.00004 0.00030 -0.00007 0.00023 1.87196 A25 1.90128 0.00002 -0.00017 0.00039 0.00022 1.90150 A26 1.90282 -0.00004 0.00018 -0.00049 -0.00031 1.90252 A27 1.91078 0.00003 -0.00004 0.00014 0.00010 1.91088 A28 1.86714 0.00000 -0.00012 0.00011 -0.00001 1.86713 A29 1.94452 -0.00001 -0.00006 -0.00028 -0.00034 1.94417 A30 1.93626 -0.00001 0.00020 0.00013 0.00033 1.93659 A31 1.91078 0.00003 -0.00004 0.00014 0.00011 1.91088 A32 1.90127 0.00002 -0.00017 0.00039 0.00022 1.90149 A33 1.90282 -0.00004 0.00019 -0.00049 -0.00031 1.90252 A34 1.94451 -0.00001 -0.00006 -0.00028 -0.00034 1.94417 A35 1.93626 -0.00001 0.00020 0.00014 0.00033 1.93659 A36 1.86716 0.00000 -0.00012 0.00010 -0.00002 1.86714 A37 2.12453 0.00000 -0.00025 0.00040 0.00015 2.12468 A38 1.99666 0.00002 -0.00002 0.00017 0.00014 1.99680 A39 2.16189 -0.00002 0.00027 -0.00057 -0.00029 2.16159 A40 1.99666 0.00002 -0.00002 0.00017 0.00015 1.99680 A41 2.12453 0.00000 -0.00025 0.00040 0.00015 2.12468 A42 2.16189 -0.00002 0.00027 -0.00057 -0.00029 2.16160 A43 1.90459 -0.00020 -0.00057 0.00028 -0.00029 1.90430 A44 1.90459 -0.00020 -0.00057 0.00028 -0.00029 1.90430 A45 1.88989 0.00019 0.00051 -0.00051 0.00001 1.88989 A46 1.92829 -0.00003 0.00001 0.00039 0.00040 1.92868 A47 1.90563 -0.00017 -0.00032 -0.00087 -0.00120 1.90443 A48 1.92834 -0.00003 0.00001 0.00036 0.00037 1.92871 A49 1.90560 -0.00017 -0.00033 -0.00086 -0.00119 1.90442 A50 1.90580 0.00021 0.00011 0.00144 0.00155 1.90735 D1 0.96540 -0.00001 -0.00057 -0.00018 -0.00075 0.96465 D2 3.10942 0.00003 -0.00031 0.00089 0.00058 3.11000 D3 -1.12895 0.00002 -0.00048 -0.00007 -0.00055 -1.12949 D4 3.08617 -0.00008 -0.00037 -0.00160 -0.00197 3.08420 D5 -1.05300 -0.00004 -0.00011 -0.00053 -0.00064 -1.05364 D6 0.99182 -0.00005 -0.00028 -0.00149 -0.00176 0.99006 D7 -1.16884 -0.00007 -0.00024 -0.00133 -0.00157 -1.17041 D8 0.97518 -0.00003 0.00002 -0.00026 -0.00024 0.97494 D9 3.02000 -0.00004 -0.00015 -0.00121 -0.00136 3.01864 D10 1.05241 0.00007 0.00002 0.00085 0.00086 1.05328 D11 -1.07786 0.00005 0.00022 0.00086 0.00108 -1.07678 D12 -3.10969 0.00006 0.00035 0.00079 0.00115 -3.10854 D13 -3.11907 0.00000 0.00012 -0.00030 -0.00017 -3.11925 D14 1.03384 -0.00002 0.00033 -0.00029 0.00004 1.03388 D15 -0.99799 -0.00001 0.00046 -0.00035 0.00011 -0.99788 D16 -0.95672 0.00008 0.00009 0.00056 0.00065 -0.95606 D17 -3.08699 0.00005 0.00030 0.00057 0.00087 -3.08612 D18 1.16437 0.00006 0.00043 0.00051 0.00094 1.16531 D19 2.12819 0.00003 0.00028 -0.00052 -0.00024 2.12795 D20 -1.02885 0.00000 0.00004 -0.00002 0.00002 -1.02884 D21 0.02467 -0.00001 0.00040 -0.00108 -0.00068 0.02399 D22 -3.13237 -0.00004 0.00016 -0.00059 -0.00043 -3.13279 D23 -2.11752 -0.00006 0.00014 -0.00109 -0.00096 -2.11848 D24 1.00863 -0.00009 -0.00011 -0.00060 -0.00070 1.00792 D25 -3.10948 -0.00003 0.00029 -0.00085 -0.00056 -3.11004 D26 -0.96548 0.00001 0.00055 0.00023 0.00078 -0.96470 D27 1.12885 -0.00002 0.00046 0.00012 0.00059 1.12944 D28 1.05291 0.00004 0.00009 0.00058 0.00067 1.05358 D29 -3.08628 0.00007 0.00035 0.00166 0.00201 -3.08427 D30 -0.99194 0.00005 0.00026 0.00156 0.00181 -0.99013 D31 -0.97527 0.00003 -0.00004 0.00031 0.00027 -0.97500 D32 1.16873 0.00007 0.00022 0.00139 0.00161 1.17034 D33 -3.02012 0.00004 0.00013 0.00128 0.00141 -3.01871 D34 1.07791 -0.00005 -0.00022 -0.00089 -0.00111 1.07679 D35 3.10971 -0.00006 -0.00035 -0.00082 -0.00117 3.10854 D36 -1.05238 -0.00007 -0.00002 -0.00087 -0.00089 -1.05327 D37 -1.03381 0.00002 -0.00033 0.00026 -0.00007 -1.03388 D38 0.99800 0.00001 -0.00046 0.00033 -0.00013 0.99787 D39 3.11910 0.00000 -0.00013 0.00028 0.00015 3.11925 D40 3.08702 -0.00005 -0.00030 -0.00060 -0.00089 3.08612 D41 -1.16436 -0.00006 -0.00043 -0.00052 -0.00095 -1.16531 D42 0.95674 -0.00008 -0.00010 -0.00058 -0.00067 0.95606 D43 1.02888 0.00000 -0.00004 0.00000 -0.00004 1.02884 D44 -2.12816 -0.00003 -0.00028 0.00050 0.00023 -2.12794 D45 3.13236 0.00004 -0.00017 0.00059 0.00042 3.13278 D46 -0.02468 0.00001 -0.00040 0.00109 0.00069 -0.02400 D47 -1.00862 0.00009 0.00010 0.00059 0.00069 -1.00793 D48 2.11752 0.00006 -0.00014 0.00109 0.00096 2.11848 D49 0.00006 0.00000 0.00001 -0.00003 -0.00002 0.00004 D50 -2.11892 -0.00007 -0.00026 -0.00078 -0.00104 -2.11996 D51 2.14127 -0.00017 -0.00080 -0.00090 -0.00171 2.13956 D52 2.11909 0.00007 0.00029 0.00069 0.00098 2.12007 D53 0.00011 0.00000 0.00002 -0.00006 -0.00004 0.00007 D54 -2.02288 -0.00010 -0.00052 -0.00019 -0.00071 -2.02359 D55 -2.14107 0.00017 0.00084 0.00079 0.00163 -2.13944 D56 2.02314 0.00010 0.00056 0.00004 0.00061 2.02374 D57 0.00014 0.00000 0.00002 -0.00008 -0.00006 0.00008 D58 -1.89184 0.00010 0.00037 0.00215 0.00252 -1.88932 D59 2.27600 0.00010 0.00054 0.00205 0.00259 2.27859 D60 0.19890 0.00003 0.00016 0.00127 0.00143 0.20033 D61 1.89163 -0.00009 -0.00040 -0.00203 -0.00244 1.88919 D62 -0.19914 -0.00003 -0.00020 -0.00114 -0.00134 -0.20047 D63 -2.27624 -0.00010 -0.00058 -0.00192 -0.00249 -2.27873 D64 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 D65 2.10413 0.00004 -0.00027 0.00042 0.00014 2.10427 D66 -2.10082 0.00003 -0.00033 0.00045 0.00011 -2.10071 D67 -2.10417 -0.00004 0.00028 -0.00038 -0.00011 -2.10428 D68 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D69 2.07820 -0.00001 -0.00006 0.00005 -0.00001 2.07819 D70 2.10080 -0.00003 0.00033 -0.00042 -0.00009 2.10072 D71 -2.07824 0.00001 0.00006 -0.00002 0.00004 -2.07820 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D74 -3.12577 0.00003 0.00025 -0.00052 -0.00027 -3.12603 D75 3.12576 -0.00003 -0.00025 0.00052 0.00028 3.12604 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33213 -0.00008 -0.00040 -0.00200 -0.00241 -0.33454 D78 1.78185 -0.00002 -0.00006 -0.00164 -0.00170 1.78015 D79 -2.40513 0.00011 -0.00012 -0.00018 -0.00031 -2.40543 D80 0.33223 0.00008 0.00042 0.00195 0.00237 0.33460 D81 -1.78172 0.00002 0.00008 0.00157 0.00165 -1.78007 D82 2.40525 -0.00011 0.00014 0.00011 0.00026 2.40550 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.012606 0.001800 NO RMS Displacement 0.002038 0.001200 NO Predicted change in Energy=-3.850504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237431 -1.246909 0.003169 2 6 0 -1.237155 1.344005 0.004501 3 6 0 -0.012475 -0.728447 -0.794665 4 1 0 -0.041185 -1.135048 -1.810144 5 6 0 -0.012328 0.826102 -0.793896 6 1 0 -0.041029 1.233721 -1.808966 7 1 0 -1.261482 2.436897 -0.017744 8 1 0 -1.261993 -2.339772 -0.020193 9 6 0 -1.138046 0.824907 1.465788 10 1 0 -0.227811 1.223650 1.923473 11 1 0 -1.982262 1.215894 2.040684 12 6 0 -1.138214 -0.729333 1.464991 13 1 0 -0.228061 -1.128739 1.922257 14 1 0 -1.982517 -1.120725 2.039483 15 6 0 -2.459438 -0.620629 -0.635564 16 1 0 -3.265210 -1.225311 -1.041366 17 6 0 -2.459297 0.718642 -0.634873 18 1 0 -3.264940 1.323913 -1.040052 19 8 0 1.244962 -1.096623 -0.226270 20 8 0 1.245225 1.193466 -0.225241 21 6 0 1.849804 0.048104 0.339283 22 1 0 1.728194 0.047609 1.435632 23 1 0 2.919053 0.048101 0.093336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.590914 0.000000 3 C 1.551083 2.536447 0.000000 4 H 2.175229 3.296814 1.094233 0.000000 5 C 2.536447 1.551084 1.554549 2.209005 0.000000 6 H 3.296776 2.175211 2.209010 2.368769 1.094232 7 H 3.683944 1.093390 3.490420 4.178590 2.181160 8 H 1.093389 3.683944 2.181163 2.479044 3.490421 9 C 2.538022 1.553912 2.964703 3.971934 2.524562 10 H 3.287942 2.171569 3.353405 4.420202 2.754737 11 H 3.282018 2.172012 3.962289 4.911577 3.473820 12 C 1.553916 2.538020 2.524547 3.477727 2.964720 13 H 2.171565 3.287935 2.754701 3.737082 3.353421 14 H 2.172016 3.282013 3.473808 4.311450 3.962300 15 C 1.514432 2.400718 2.454499 2.737190 2.847182 16 H 2.281098 3.436310 3.299700 3.315645 3.853671 17 C 2.400717 1.514434 2.847198 3.265684 2.454484 18 H 3.436310 2.281099 3.853690 4.127000 3.299681 19 O 2.497499 3.488670 1.428206 2.040664 2.366400 20 O 3.488723 2.497530 2.366391 3.096571 1.428203 21 C 3.364677 3.364632 2.314509 3.097697 2.314500 22 H 3.538737 3.538653 2.933670 3.881294 2.933643 23 H 4.354486 4.354460 3.159973 3.712963 3.159978 6 7 8 9 10 6 H 0.000000 7 H 2.479035 0.000000 8 H 4.178554 4.776670 0.000000 9 C 3.477727 2.194223 3.498385 0.000000 10 H 3.737124 2.511727 4.188717 1.094075 0.000000 11 H 4.311439 2.499500 4.172382 1.093654 1.758380 12 C 3.971925 3.498387 2.194222 1.554240 2.202993 13 H 4.420206 4.188714 2.511718 2.202992 2.352389 14 H 4.911553 4.172380 2.499499 2.197213 2.930622 15 C 3.265607 3.341447 2.183577 2.872513 3.863961 16 H 4.126911 4.298197 2.509521 3.874796 4.900355 17 C 2.737119 2.183578 3.341447 2.483903 3.432157 18 H 3.315564 2.509521 4.298197 3.324443 4.244608 19 O 3.096644 4.337224 2.805835 3.497722 3.489143 20 O 2.040650 2.805843 4.337276 2.945403 2.605326 21 C 3.097727 3.938769 3.938839 3.286287 2.864969 22 H 3.881292 4.093795 4.093927 2.969921 2.333884 23 H 3.713022 4.816177 4.816220 4.352827 3.825450 11 12 13 14 15 11 H 0.000000 12 C 2.197214 0.000000 13 H 2.930624 1.094073 0.000000 14 H 2.336620 1.093653 1.758386 0.000000 15 C 3.280673 2.483905 3.432152 2.762866 0.000000 16 H 4.135755 3.324445 4.244604 3.338843 1.086087 17 C 2.762866 2.872511 3.863955 3.280667 1.339271 18 H 3.338842 3.874794 4.900349 4.135747 2.143289 19 O 4.571848 2.945300 2.605186 3.943454 3.757215 20 O 3.943551 3.497831 3.489264 4.571956 4.145339 21 C 4.352382 3.286316 2.865011 4.352416 4.468455 22 H 3.936809 2.969982 2.333995 3.936878 4.719391 23 H 5.401740 4.352845 3.825472 5.401762 5.468698 16 17 18 19 20 16 H 0.000000 17 C 2.143288 0.000000 18 H 2.549224 1.086087 0.000000 19 O 4.585040 4.145320 5.182707 0.000000 20 O 5.182719 3.757226 4.585033 2.290090 0.000000 21 C 5.448958 4.468439 5.448932 1.412829 1.412819 22 H 5.717511 4.719360 5.717460 2.074777 2.074789 23 H 6.415157 5.468690 6.415141 2.053077 2.053059 21 22 23 21 C 0.000000 22 H 1.103073 0.000000 23 H 1.097171 1.794410 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 -0.797617 -1.295451 -0.028207 2 6 0 -0.797571 1.295463 -0.028024 3 6 0 0.427333 -0.777234 -0.826210 4 1 0 0.398709 -1.184288 -1.841510 5 6 0 0.427342 0.777315 -0.826131 6 1 0 0.398655 1.184481 -1.841383 7 1 0 -0.821994 2.388343 -0.050756 8 1 0 -0.822080 -2.388327 -0.051086 9 6 0 -0.698488 0.777023 1.433497 10 1 0 0.211689 1.176049 1.891051 11 1 0 -1.542768 1.168190 2.008178 12 6 0 -0.698518 -0.777217 1.433390 13 1 0 0.211648 -1.176340 1.890878 14 1 0 -1.542814 -1.168430 2.008014 15 6 0 -2.019647 -0.669563 -0.667279 16 1 0 -2.825346 -1.274497 -1.072852 17 6 0 -2.019626 0.669708 -0.667182 18 1 0 -2.825303 1.274727 -1.072669 19 8 0 1.684774 -1.145046 -0.257589 20 8 0 1.684834 1.145044 -0.257577 21 6 0 2.289486 -0.000014 0.307486 22 1 0 2.167822 -0.000034 1.403829 23 1 0 3.358748 -0.000031 0.061591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122009 1.1815872 1.0826818 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9818680294 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_product_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000556 -0.000002 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.601678770 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074111 0.000031690 -0.000025854 2 6 -0.000074081 -0.000030845 -0.000027368 3 6 0.000044157 -0.000086827 -0.000019342 4 1 0.000021079 0.000011331 0.000028184 5 6 0.000044233 0.000085811 -0.000020735 6 1 0.000021702 -0.000012385 0.000027581 7 1 0.000000951 -0.000014600 0.000004498 8 1 0.000001067 0.000014486 0.000004163 9 6 -0.000002189 -0.000055141 0.000023114 10 1 -0.000047400 0.000009224 -0.000010271 11 1 0.000011215 0.000010928 0.000018457 12 6 -0.000002797 0.000055284 0.000021300 13 1 -0.000047308 -0.000009429 -0.000009466 14 1 0.000011328 -0.000011275 0.000018736 15 6 0.000068084 -0.000044449 0.000039088 16 1 0.000002108 -0.000009258 -0.000004354 17 6 0.000068408 0.000044859 0.000039811 18 1 0.000002063 0.000009179 -0.000004358 19 8 -0.000062596 -0.000087519 -0.000087717 20 8 -0.000064868 0.000091534 -0.000084629 21 6 0.000231807 -0.000003064 0.000213650 22 1 -0.000063239 0.000000977 -0.000113332 23 1 -0.000089614 -0.000000510 -0.000031157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231807 RMS 0.000057887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106639 RMS 0.000024978 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.74D-06 DEPred=-3.85D-06 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2766D-02 Trust test= 9.70D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01253 0.01609 Eigenvalues --- 0.01826 0.01991 0.02968 0.03134 0.03613 Eigenvalues --- 0.04188 0.04418 0.04567 0.04932 0.05023 Eigenvalues --- 0.05179 0.05195 0.05807 0.06543 0.06919 Eigenvalues --- 0.07428 0.07646 0.07761 0.07816 0.08173 Eigenvalues --- 0.08761 0.08864 0.09229 0.10260 0.10328 Eigenvalues --- 0.11812 0.12001 0.12220 0.14498 0.15987 Eigenvalues --- 0.16314 0.19030 0.20499 0.23520 0.24193 Eigenvalues --- 0.25524 0.25787 0.27730 0.27811 0.28707 Eigenvalues --- 0.29840 0.32497 0.32907 0.32938 0.32942 Eigenvalues --- 0.33142 0.33160 0.33287 0.33339 0.33841 Eigenvalues --- 0.34828 0.35355 0.36085 0.36216 0.36658 Eigenvalues --- 0.37346 0.39341 0.51115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.06708079D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00786 -0.00682 -0.00986 0.00882 Iteration 1 RMS(Cart)= 0.00023582 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93112 0.00005 0.00001 0.00016 0.00017 2.93129 R2 2.06621 -0.00001 0.00001 -0.00003 -0.00002 2.06619 R3 2.93648 0.00003 -0.00004 0.00012 0.00008 2.93656 R4 2.86186 -0.00009 0.00005 -0.00035 -0.00030 2.86156 R5 2.93112 0.00005 0.00001 0.00016 0.00017 2.93129 R6 2.06621 -0.00001 0.00001 -0.00003 -0.00002 2.06619 R7 2.93647 0.00003 -0.00004 0.00012 0.00008 2.93655 R8 2.86187 -0.00009 0.00005 -0.00035 -0.00030 2.86157 R9 2.06780 -0.00003 0.00001 -0.00008 -0.00006 2.06774 R10 2.93767 0.00008 -0.00002 0.00036 0.00033 2.93801 R11 2.69892 -0.00004 0.00012 -0.00028 -0.00015 2.69877 R12 2.06780 -0.00003 0.00001 -0.00008 -0.00006 2.06774 R13 2.69891 -0.00004 0.00012 -0.00027 -0.00015 2.69877 R14 2.06750 -0.00004 0.00003 -0.00011 -0.00008 2.06742 R15 2.06671 0.00000 0.00002 0.00002 0.00003 2.06674 R16 2.93709 -0.00002 -0.00003 -0.00015 -0.00018 2.93691 R17 2.06750 -0.00004 0.00003 -0.00011 -0.00008 2.06742 R18 2.06670 0.00000 0.00002 0.00002 0.00003 2.06674 R19 2.05241 0.00001 -0.00001 0.00001 -0.00001 2.05240 R20 2.53086 0.00001 -0.00004 0.00008 0.00004 2.53090 R21 2.05241 0.00001 -0.00001 0.00001 -0.00001 2.05240 R22 2.66986 0.00009 0.00013 0.00018 0.00031 2.67017 R23 2.66984 0.00009 0.00013 0.00019 0.00032 2.67016 R24 2.08451 -0.00011 -0.00006 -0.00025 -0.00031 2.08420 R25 2.07335 -0.00008 -0.00003 -0.00021 -0.00024 2.07311 A1 1.91861 -0.00002 -0.00001 -0.00003 -0.00004 1.91857 A2 1.89877 0.00004 0.00000 0.00028 0.00027 1.89904 A3 1.85675 0.00000 0.00005 -0.00014 -0.00009 1.85667 A4 1.93313 0.00000 -0.00001 -0.00009 -0.00010 1.93303 A5 1.96731 0.00000 -0.00002 0.00003 0.00001 1.96732 A6 1.88657 -0.00002 0.00000 -0.00004 -0.00004 1.88652 A7 1.91861 -0.00002 -0.00001 -0.00002 -0.00004 1.91857 A8 1.89879 0.00004 0.00000 0.00027 0.00026 1.89905 A9 1.85674 0.00000 0.00005 -0.00013 -0.00008 1.85666 A10 1.93313 0.00000 -0.00001 -0.00009 -0.00010 1.93303 A11 1.96731 0.00000 -0.00002 0.00004 0.00002 1.96732 A12 1.88657 -0.00002 0.00000 -0.00004 -0.00004 1.88652 A13 1.90967 0.00001 0.00002 0.00008 0.00011 1.90978 A14 1.91142 -0.00002 -0.00001 -0.00010 -0.00011 1.91131 A15 1.98716 0.00001 0.00002 0.00014 0.00016 1.98732 A16 1.95201 0.00001 0.00007 -0.00005 0.00002 1.95203 A17 1.87197 -0.00002 -0.00011 -0.00010 -0.00022 1.87176 A18 1.83124 0.00002 0.00002 0.00002 0.00004 1.83128 A19 1.91142 -0.00002 -0.00001 -0.00010 -0.00011 1.91131 A20 1.90965 0.00001 0.00002 0.00010 0.00012 1.90976 A21 1.98720 0.00001 0.00002 0.00012 0.00014 1.98734 A22 1.95202 0.00000 0.00007 -0.00005 0.00001 1.95203 A23 1.83123 0.00002 0.00002 0.00003 0.00005 1.83128 A24 1.87196 -0.00002 -0.00011 -0.00009 -0.00021 1.87175 A25 1.90150 -0.00001 0.00005 -0.00010 -0.00005 1.90145 A26 1.90252 0.00001 -0.00004 0.00012 0.00008 1.90260 A27 1.91088 0.00000 -0.00001 0.00000 -0.00001 1.91087 A28 1.86713 -0.00001 -0.00004 -0.00020 -0.00024 1.86689 A29 1.94417 0.00002 0.00003 0.00011 0.00014 1.94431 A30 1.93659 0.00000 0.00002 0.00006 0.00008 1.93667 A31 1.91088 0.00000 -0.00001 0.00000 -0.00001 1.91087 A32 1.90149 -0.00001 0.00005 -0.00009 -0.00005 1.90144 A33 1.90252 0.00001 -0.00004 0.00012 0.00008 1.90260 A34 1.94417 0.00002 0.00003 0.00011 0.00014 1.94431 A35 1.93659 0.00000 0.00002 0.00006 0.00008 1.93667 A36 1.86714 -0.00001 -0.00004 -0.00020 -0.00025 1.86690 A37 2.12468 -0.00001 -0.00007 0.00002 -0.00005 2.12463 A38 1.99680 0.00001 -0.00002 0.00002 0.00000 1.99681 A39 2.16159 0.00000 0.00009 -0.00004 0.00005 2.16165 A40 1.99680 0.00001 -0.00002 0.00002 0.00000 1.99681 A41 2.12468 -0.00001 -0.00007 0.00002 -0.00005 2.12462 A42 2.16160 0.00000 0.00009 -0.00004 0.00005 2.16165 A43 1.90430 -0.00001 0.00002 -0.00014 -0.00012 1.90418 A44 1.90430 -0.00001 0.00002 -0.00014 -0.00012 1.90418 A45 1.88989 0.00000 -0.00005 0.00003 -0.00002 1.88988 A46 1.92868 -0.00002 -0.00005 -0.00017 -0.00022 1.92846 A47 1.90443 -0.00001 -0.00007 -0.00009 -0.00016 1.90427 A48 1.92871 -0.00002 -0.00005 -0.00019 -0.00024 1.92848 A49 1.90442 -0.00001 -0.00007 -0.00008 -0.00015 1.90426 A50 1.90735 0.00006 0.00029 0.00049 0.00078 1.90813 D1 0.96465 0.00000 -0.00009 0.00014 0.00005 0.96470 D2 3.11000 0.00000 0.00000 0.00007 0.00007 3.11007 D3 -1.12949 0.00001 0.00003 0.00012 0.00014 -1.12935 D4 3.08420 0.00001 -0.00011 0.00019 0.00007 3.08427 D5 -1.05364 0.00001 -0.00002 0.00012 0.00009 -1.05354 D6 0.99006 0.00002 0.00000 0.00016 0.00017 0.99022 D7 -1.17041 0.00001 -0.00009 0.00020 0.00011 -1.17029 D8 0.97494 0.00000 0.00000 0.00013 0.00013 0.97507 D9 3.01864 0.00002 0.00003 0.00018 0.00020 3.01884 D10 1.05328 0.00000 0.00002 -0.00004 -0.00002 1.05326 D11 -1.07678 -0.00001 -0.00004 -0.00012 -0.00016 -1.07693 D12 -3.10854 0.00001 0.00001 0.00011 0.00012 -3.10842 D13 -3.11925 0.00001 0.00000 0.00005 0.00005 -3.11920 D14 1.03388 0.00000 -0.00006 -0.00003 -0.00009 1.03379 D15 -0.99788 0.00001 -0.00001 0.00020 0.00018 -0.99769 D16 -0.95606 0.00000 -0.00003 0.00000 -0.00003 -0.95609 D17 -3.08612 -0.00002 -0.00009 -0.00008 -0.00017 -3.08629 D18 1.16531 0.00000 -0.00004 0.00015 0.00011 1.16541 D19 2.12795 -0.00002 -0.00005 -0.00029 -0.00034 2.12761 D20 -1.02884 -0.00003 0.00000 -0.00021 -0.00020 -1.02904 D21 0.02399 0.00000 -0.00005 -0.00018 -0.00024 0.02375 D22 -3.13279 0.00000 0.00000 -0.00010 -0.00010 -3.13290 D23 -2.11848 0.00001 -0.00003 -0.00006 -0.00009 -2.11857 D24 1.00792 0.00001 0.00002 0.00002 0.00005 1.00797 D25 -3.11004 0.00000 0.00000 -0.00005 -0.00005 -3.11009 D26 -0.96470 0.00000 0.00009 -0.00012 -0.00003 -0.96473 D27 1.12944 -0.00001 -0.00003 -0.00009 -0.00012 1.12932 D28 1.05358 -0.00001 0.00002 -0.00008 -0.00006 1.05352 D29 -3.08427 -0.00001 0.00011 -0.00015 -0.00004 -3.08431 D30 -0.99013 -0.00002 -0.00001 -0.00013 -0.00013 -0.99026 D31 -0.97500 0.00000 0.00000 -0.00010 -0.00010 -0.97510 D32 1.17034 -0.00001 0.00009 -0.00017 -0.00008 1.17026 D33 -3.01871 -0.00002 -0.00003 -0.00014 -0.00017 -3.01888 D34 1.07679 0.00001 0.00004 0.00011 0.00015 1.07694 D35 3.10854 -0.00001 -0.00001 -0.00011 -0.00012 3.10842 D36 -1.05327 0.00000 -0.00002 0.00004 0.00001 -1.05325 D37 -1.03388 0.00000 0.00006 0.00003 0.00009 -1.03379 D38 0.99787 -0.00001 0.00001 -0.00019 -0.00018 0.99769 D39 3.11925 -0.00001 0.00000 -0.00004 -0.00004 3.11920 D40 3.08612 0.00002 0.00009 0.00008 0.00017 3.08629 D41 -1.16531 0.00000 0.00004 -0.00015 -0.00010 -1.16541 D42 0.95606 0.00000 0.00003 0.00000 0.00003 0.95609 D43 1.02884 0.00002 0.00000 0.00020 0.00020 1.02904 D44 -2.12794 0.00002 0.00005 0.00028 0.00033 -2.12761 D45 3.13278 0.00000 0.00000 0.00011 0.00011 3.13289 D46 -0.02400 0.00000 0.00006 0.00019 0.00024 -0.02376 D47 -1.00793 -0.00001 -0.00002 -0.00002 -0.00004 -1.00797 D48 2.11848 -0.00001 0.00003 0.00006 0.00009 2.11857 D49 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D50 -2.11996 0.00000 -0.00006 -0.00004 -0.00010 -2.12006 D51 2.13956 0.00001 0.00003 0.00008 0.00011 2.13967 D52 2.12007 0.00000 0.00007 -0.00002 0.00005 2.12012 D53 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00003 D54 -2.02359 0.00002 0.00009 0.00009 0.00018 -2.02341 D55 -2.13944 -0.00001 -0.00003 -0.00015 -0.00017 -2.13961 D56 2.02374 -0.00002 -0.00009 -0.00016 -0.00025 2.02349 D57 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D58 -1.88932 0.00001 -0.00005 0.00036 0.00031 -1.88900 D59 2.27859 0.00000 -0.00001 0.00024 0.00023 2.27882 D60 0.20033 0.00000 -0.00004 0.00033 0.00029 0.20062 D61 1.88919 -0.00001 0.00005 -0.00030 -0.00025 1.88894 D62 -0.20047 0.00000 0.00004 -0.00026 -0.00022 -0.20069 D63 -2.27873 0.00000 0.00001 -0.00017 -0.00016 -2.27889 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.10427 0.00000 0.00007 -0.00005 0.00002 2.10430 D66 -2.10071 -0.00001 0.00005 -0.00019 -0.00014 -2.10085 D67 -2.10428 0.00000 -0.00007 0.00005 -0.00002 -2.10430 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D69 2.07819 -0.00001 -0.00002 -0.00014 -0.00016 2.07803 D70 2.10072 0.00001 -0.00005 0.00019 0.00014 2.10085 D71 -2.07820 0.00001 0.00002 0.00014 0.00016 -2.07804 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12603 0.00000 -0.00006 -0.00008 -0.00014 -3.12617 D75 3.12604 0.00000 0.00005 0.00008 0.00014 3.12617 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33454 0.00000 0.00009 -0.00053 -0.00044 -0.33499 D78 1.78015 -0.00004 -0.00004 -0.00084 -0.00088 1.77926 D79 -2.40543 0.00002 0.00024 -0.00040 -0.00016 -2.40560 D80 0.33460 -0.00001 -0.00008 0.00050 0.00042 0.33502 D81 -1.78007 0.00004 0.00004 0.00080 0.00085 -1.77922 D82 2.40550 -0.00002 -0.00024 0.00037 0.00013 2.40563 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001147 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-2.456796D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5511 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5539 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5144 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.5511 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.0934 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5539 -DE/DX = 0.0 ! ! R8 R(2,17) 1.5144 -DE/DX = -0.0001 ! ! R9 R(3,4) 1.0942 -DE/DX = 0.0 ! ! R10 R(3,5) 1.5545 -DE/DX = 0.0001 ! ! R11 R(3,19) 1.4282 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0942 -DE/DX = 0.0 ! ! R13 R(5,20) 1.4282 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0937 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5542 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0937 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0861 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3393 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0861 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4128 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4128 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1031 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.0972 -DE/DX = -0.0001 ! ! A1 A(3,1,8) 109.9285 -DE/DX = 0.0 ! ! A2 A(3,1,12) 108.7917 -DE/DX = 0.0 ! ! A3 A(3,1,15) 106.3842 -DE/DX = 0.0 ! ! A4 A(8,1,12) 110.7599 -DE/DX = 0.0 ! ! A5 A(8,1,15) 112.7185 -DE/DX = 0.0 ! ! A6 A(12,1,15) 108.0922 -DE/DX = 0.0 ! ! A7 A(5,2,7) 109.9282 -DE/DX = 0.0 ! ! A8 A(5,2,9) 108.7928 -DE/DX = 0.0 ! ! A9 A(5,2,17) 106.3831 -DE/DX = 0.0 ! ! A10 A(7,2,9) 110.7603 -DE/DX = 0.0 ! ! A11 A(7,2,17) 112.7184 -DE/DX = 0.0 ! ! A12 A(9,2,17) 108.0922 -DE/DX = 0.0 ! ! A13 A(1,3,4) 109.416 -DE/DX = 0.0 ! ! A14 A(1,3,5) 109.5165 -DE/DX = 0.0 ! ! A15 A(1,3,19) 113.8558 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.8419 -DE/DX = 0.0 ! ! A17 A(4,3,19) 107.2562 -DE/DX = 0.0 ! ! A18 A(5,3,19) 104.9223 -DE/DX = 0.0 ! ! A19 A(2,5,3) 109.5164 -DE/DX = 0.0 ! ! A20 A(2,5,6) 109.4146 -DE/DX = 0.0 ! ! A21 A(2,5,20) 113.8581 -DE/DX = 0.0 ! ! A22 A(3,5,6) 111.8424 -DE/DX = 0.0 ! ! A23 A(3,5,20) 104.9219 -DE/DX = 0.0 ! ! A24 A(6,5,20) 107.2554 -DE/DX = 0.0 ! ! A25 A(2,9,10) 108.9479 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.0062 -DE/DX = 0.0 ! ! A27 A(2,9,12) 109.4856 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.9788 -DE/DX = 0.0 ! ! A29 A(10,9,12) 111.3929 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.9585 -DE/DX = 0.0 ! ! A31 A(1,12,9) 109.4855 -DE/DX = 0.0 ! ! A32 A(1,12,13) 108.9474 -DE/DX = 0.0 ! ! A33 A(1,12,14) 109.0062 -DE/DX = 0.0 ! ! A34 A(9,12,13) 111.3928 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.9584 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.9795 -DE/DX = 0.0 ! ! A37 A(1,15,16) 121.7352 -DE/DX = 0.0 ! ! A38 A(1,15,17) 114.4084 -DE/DX = 0.0 ! ! A39 A(16,15,17) 123.8502 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.4084 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.7352 -DE/DX = 0.0 ! ! A42 A(15,17,18) 123.8503 -DE/DX = 0.0 ! ! A43 A(3,19,21) 109.1085 -DE/DX = 0.0 ! ! A44 A(5,20,21) 109.1086 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.2829 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5055 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.1158 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.5071 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.115 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.2833 -DE/DX = 0.0001 ! ! D1 D(8,1,3,4) 55.2704 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.1897 -DE/DX = 0.0 ! ! D3 D(8,1,3,19) -64.7153 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 176.7117 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -60.369 -DE/DX = 0.0 ! ! D6 D(12,1,3,19) 56.726 -DE/DX = 0.0 ! ! D7 D(15,1,3,4) -67.0593 -DE/DX = 0.0 ! ! D8 D(15,1,3,5) 55.86 -DE/DX = 0.0 ! ! D9 D(15,1,3,19) 172.9551 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 60.3483 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -61.6948 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -178.1061 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) -178.7197 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 59.2372 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -57.1741 -DE/DX = 0.0 ! ! D16 D(15,1,12,9) -54.7784 -DE/DX = 0.0 ! ! D17 D(15,1,12,13) -176.8215 -DE/DX = 0.0 ! ! D18 D(15,1,12,14) 66.7672 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) 121.9226 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -58.948 -DE/DX = 0.0 ! ! D21 D(8,1,15,16) 1.3747 -DE/DX = 0.0 ! ! D22 D(8,1,15,17) -179.4959 -DE/DX = 0.0 ! ! D23 D(12,1,15,16) -121.3797 -DE/DX = 0.0 ! ! D24 D(12,1,15,17) 57.7497 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -178.1922 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) -55.2732 -DE/DX = 0.0 ! ! D27 D(7,2,5,20) 64.712 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 60.3656 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -176.7154 -DE/DX = 0.0 ! ! D30 D(9,2,5,20) -56.7303 -DE/DX = 0.0 ! ! D31 D(17,2,5,3) -55.8635 -DE/DX = 0.0 ! ! D32 D(17,2,5,6) 67.0555 -DE/DX = 0.0 ! ! D33 D(17,2,5,20) -172.9593 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 61.6957 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 178.1065 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -60.3478 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -59.2368 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 57.1739 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) 178.7196 -DE/DX = 0.0 ! ! D40 D(17,2,9,10) 176.8218 -DE/DX = 0.0 ! ! D41 D(17,2,9,11) -66.7674 -DE/DX = 0.0 ! ! D42 D(17,2,9,12) 54.7783 -DE/DX = 0.0 ! ! D43 D(5,2,17,15) 58.9484 -DE/DX = 0.0 ! ! D44 D(5,2,17,18) -121.9218 -DE/DX = 0.0 ! ! D45 D(7,2,17,15) 179.4952 -DE/DX = 0.0 ! ! D46 D(7,2,17,18) -1.3751 -DE/DX = 0.0 ! ! D47 D(9,2,17,15) -57.75 -DE/DX = 0.0 ! ! D48 D(9,2,17,18) 121.3798 -DE/DX = 0.0 ! ! D49 D(1,3,5,2) 0.0024 -DE/DX = 0.0 ! ! D50 D(1,3,5,6) -121.4648 -DE/DX = 0.0 ! ! D51 D(1,3,5,20) 122.5879 -DE/DX = 0.0 ! ! D52 D(4,3,5,2) 121.471 -DE/DX = 0.0 ! ! D53 D(4,3,5,6) 0.0038 -DE/DX = 0.0 ! ! D54 D(4,3,5,20) -115.9434 -DE/DX = 0.0 ! ! D55 D(19,3,5,2) -122.5808 -DE/DX = 0.0 ! ! D56 D(19,3,5,6) 115.952 -DE/DX = 0.0 ! ! D57 D(19,3,5,20) 0.0048 -DE/DX = 0.0 ! ! D58 D(1,3,19,21) -108.2498 -DE/DX = 0.0 ! ! D59 D(4,3,19,21) 130.5537 -DE/DX = 0.0 ! ! D60 D(5,3,19,21) 11.4782 -DE/DX = 0.0 ! ! D61 D(2,5,20,21) 108.2427 -DE/DX = 0.0 ! ! D62 D(3,5,20,21) -11.4862 -DE/DX = 0.0 ! ! D63 D(6,5,20,21) -130.5616 -DE/DX = 0.0 ! ! D64 D(2,9,12,1) 0.0001 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 120.5659 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -120.3618 -DE/DX = 0.0 ! ! D67 D(10,9,12,1) -120.5664 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) -0.0007 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 119.0716 -DE/DX = 0.0 ! ! D70 D(11,9,12,1) 120.3621 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -119.0721 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) 0.0002 -DE/DX = 0.0 ! ! D73 D(1,15,17,2) 0.0002 -DE/DX = 0.0 ! ! D74 D(1,15,17,18) -179.1086 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) 179.1087 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0001 -DE/DX = 0.0 ! ! D77 D(3,19,21,20) -19.1678 -DE/DX = 0.0 ! ! D78 D(3,19,21,22) 101.9949 -DE/DX = 0.0 ! ! D79 D(3,19,21,23) -137.8212 -DE/DX = 0.0 ! ! D80 D(5,20,21,19) 19.1712 -DE/DX = 0.0 ! ! D81 D(5,20,21,22) -101.9905 -DE/DX = 0.0 ! ! D82 D(5,20,21,23) 137.825 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237431 -1.246909 0.003169 2 6 0 -1.237155 1.344005 0.004501 3 6 0 -0.012475 -0.728447 -0.794665 4 1 0 -0.041185 -1.135048 -1.810144 5 6 0 -0.012328 0.826102 -0.793896 6 1 0 -0.041029 1.233721 -1.808966 7 1 0 -1.261482 2.436897 -0.017744 8 1 0 -1.261993 -2.339772 -0.020193 9 6 0 -1.138046 0.824907 1.465788 10 1 0 -0.227811 1.223650 1.923473 11 1 0 -1.982262 1.215894 2.040684 12 6 0 -1.138214 -0.729333 1.464991 13 1 0 -0.228061 -1.128739 1.922257 14 1 0 -1.982517 -1.120725 2.039483 15 6 0 -2.459438 -0.620629 -0.635564 16 1 0 -3.265210 -1.225311 -1.041366 17 6 0 -2.459297 0.718642 -0.634873 18 1 0 -3.264940 1.323913 -1.040052 19 8 0 1.244962 -1.096623 -0.226270 20 8 0 1.245225 1.193466 -0.225241 21 6 0 1.849804 0.048104 0.339283 22 1 0 1.728194 0.047609 1.435632 23 1 0 2.919053 0.048101 0.093336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.590914 0.000000 3 C 1.551083 2.536447 0.000000 4 H 2.175229 3.296814 1.094233 0.000000 5 C 2.536447 1.551084 1.554549 2.209005 0.000000 6 H 3.296776 2.175211 2.209010 2.368769 1.094232 7 H 3.683944 1.093390 3.490420 4.178590 2.181160 8 H 1.093389 3.683944 2.181163 2.479044 3.490421 9 C 2.538022 1.553912 2.964703 3.971934 2.524562 10 H 3.287942 2.171569 3.353405 4.420202 2.754737 11 H 3.282018 2.172012 3.962289 4.911577 3.473820 12 C 1.553916 2.538020 2.524547 3.477727 2.964720 13 H 2.171565 3.287935 2.754701 3.737082 3.353421 14 H 2.172016 3.282013 3.473808 4.311450 3.962300 15 C 1.514432 2.400718 2.454499 2.737190 2.847182 16 H 2.281098 3.436310 3.299700 3.315645 3.853671 17 C 2.400717 1.514434 2.847198 3.265684 2.454484 18 H 3.436310 2.281099 3.853690 4.127000 3.299681 19 O 2.497499 3.488670 1.428206 2.040664 2.366400 20 O 3.488723 2.497530 2.366391 3.096571 1.428203 21 C 3.364677 3.364632 2.314509 3.097697 2.314500 22 H 3.538737 3.538653 2.933670 3.881294 2.933643 23 H 4.354486 4.354460 3.159973 3.712963 3.159978 6 7 8 9 10 6 H 0.000000 7 H 2.479035 0.000000 8 H 4.178554 4.776670 0.000000 9 C 3.477727 2.194223 3.498385 0.000000 10 H 3.737124 2.511727 4.188717 1.094075 0.000000 11 H 4.311439 2.499500 4.172382 1.093654 1.758380 12 C 3.971925 3.498387 2.194222 1.554240 2.202993 13 H 4.420206 4.188714 2.511718 2.202992 2.352389 14 H 4.911553 4.172380 2.499499 2.197213 2.930622 15 C 3.265607 3.341447 2.183577 2.872513 3.863961 16 H 4.126911 4.298197 2.509521 3.874796 4.900355 17 C 2.737119 2.183578 3.341447 2.483903 3.432157 18 H 3.315564 2.509521 4.298197 3.324443 4.244608 19 O 3.096644 4.337224 2.805835 3.497722 3.489143 20 O 2.040650 2.805843 4.337276 2.945403 2.605326 21 C 3.097727 3.938769 3.938839 3.286287 2.864969 22 H 3.881292 4.093795 4.093927 2.969921 2.333884 23 H 3.713022 4.816177 4.816220 4.352827 3.825450 11 12 13 14 15 11 H 0.000000 12 C 2.197214 0.000000 13 H 2.930624 1.094073 0.000000 14 H 2.336620 1.093653 1.758386 0.000000 15 C 3.280673 2.483905 3.432152 2.762866 0.000000 16 H 4.135755 3.324445 4.244604 3.338843 1.086087 17 C 2.762866 2.872511 3.863955 3.280667 1.339271 18 H 3.338842 3.874794 4.900349 4.135747 2.143289 19 O 4.571848 2.945300 2.605186 3.943454 3.757215 20 O 3.943551 3.497831 3.489264 4.571956 4.145339 21 C 4.352382 3.286316 2.865011 4.352416 4.468455 22 H 3.936809 2.969982 2.333995 3.936878 4.719391 23 H 5.401740 4.352845 3.825472 5.401762 5.468698 16 17 18 19 20 16 H 0.000000 17 C 2.143288 0.000000 18 H 2.549224 1.086087 0.000000 19 O 4.585040 4.145320 5.182707 0.000000 20 O 5.182719 3.757226 4.585033 2.290090 0.000000 21 C 5.448958 4.468439 5.448932 1.412829 1.412819 22 H 5.717511 4.719360 5.717460 2.074777 2.074789 23 H 6.415157 5.468690 6.415141 2.053077 2.053059 21 22 23 21 C 0.000000 22 H 1.103073 0.000000 23 H 1.097171 1.794410 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 -0.797617 -1.295451 -0.028207 2 6 0 -0.797571 1.295463 -0.028024 3 6 0 0.427333 -0.777234 -0.826210 4 1 0 0.398709 -1.184288 -1.841510 5 6 0 0.427342 0.777315 -0.826131 6 1 0 0.398655 1.184481 -1.841383 7 1 0 -0.821994 2.388343 -0.050756 8 1 0 -0.822080 -2.388327 -0.051086 9 6 0 -0.698488 0.777023 1.433497 10 1 0 0.211689 1.176049 1.891051 11 1 0 -1.542768 1.168190 2.008178 12 6 0 -0.698518 -0.777217 1.433390 13 1 0 0.211648 -1.176340 1.890878 14 1 0 -1.542814 -1.168430 2.008014 15 6 0 -2.019647 -0.669563 -0.667279 16 1 0 -2.825346 -1.274497 -1.072852 17 6 0 -2.019626 0.669708 -0.667182 18 1 0 -2.825303 1.274727 -1.072669 19 8 0 1.684774 -1.145046 -0.257589 20 8 0 1.684834 1.145044 -0.257577 21 6 0 2.289486 -0.000014 0.307486 22 1 0 2.167822 -0.000034 1.403829 23 1 0 3.358748 -0.000031 0.061591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122009 1.1815872 1.0826818 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15235 -19.15235 -10.27716 -10.23832 -10.23813 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18546 -10.18462 -10.18277 Alpha occ. eigenvalues -- -10.18259 -1.08236 -0.99203 -0.86303 -0.75248 Alpha occ. eigenvalues -- -0.74973 -0.74147 -0.64155 -0.61834 -0.59227 Alpha occ. eigenvalues -- -0.58763 -0.52746 -0.50922 -0.49721 -0.48505 Alpha occ. eigenvalues -- -0.44762 -0.43761 -0.43323 -0.40489 -0.40469 Alpha occ. eigenvalues -- -0.39464 -0.38549 -0.37625 -0.35213 -0.33599 Alpha occ. eigenvalues -- -0.32344 -0.30677 -0.29976 -0.26230 -0.26148 Alpha occ. eigenvalues -- -0.23802 Alpha virt. eigenvalues -- 0.01110 0.08126 0.10134 0.10917 0.12972 Alpha virt. eigenvalues -- 0.13588 0.13995 0.14505 0.15454 0.17170 Alpha virt. eigenvalues -- 0.17257 0.17582 0.20127 0.20550 0.20998 Alpha virt. eigenvalues -- 0.21932 0.22305 0.22756 0.23924 0.24599 Alpha virt. eigenvalues -- 0.25432 0.27882 0.31574 0.34381 0.39700 Alpha virt. eigenvalues -- 0.41997 0.48319 0.49676 0.51046 0.53450 Alpha virt. eigenvalues -- 0.54952 0.55038 0.56217 0.59403 0.59478 Alpha virt. eigenvalues -- 0.60466 0.61877 0.63370 0.63600 0.65989 Alpha virt. eigenvalues -- 0.66942 0.67599 0.70483 0.70610 0.76045 Alpha virt. eigenvalues -- 0.77797 0.79642 0.79669 0.81038 0.81875 Alpha virt. eigenvalues -- 0.82724 0.83066 0.83540 0.84272 0.84854 Alpha virt. eigenvalues -- 0.86534 0.88151 0.89963 0.90827 0.91622 Alpha virt. eigenvalues -- 0.92273 0.92600 0.94586 1.01294 1.02099 Alpha virt. eigenvalues -- 1.07890 1.08464 1.09629 1.13830 1.14060 Alpha virt. eigenvalues -- 1.17923 1.20651 1.23634 1.28389 1.29171 Alpha virt. eigenvalues -- 1.34651 1.37277 1.42601 1.42960 1.50381 Alpha virt. eigenvalues -- 1.51874 1.55129 1.56692 1.57224 1.62372 Alpha virt. eigenvalues -- 1.64469 1.67323 1.68784 1.70464 1.71746 Alpha virt. eigenvalues -- 1.73101 1.76987 1.78700 1.79600 1.84601 Alpha virt. eigenvalues -- 1.87185 1.88325 1.88680 1.93939 1.94043 Alpha virt. eigenvalues -- 1.95166 1.95883 1.96117 1.97970 1.98093 Alpha virt. eigenvalues -- 2.00591 2.00656 2.02364 2.03707 2.04411 Alpha virt. eigenvalues -- 2.08579 2.11774 2.12033 2.15573 2.15880 Alpha virt. eigenvalues -- 2.20559 2.24606 2.26403 2.27926 2.29869 Alpha virt. eigenvalues -- 2.31470 2.32706 2.35999 2.36072 2.37792 Alpha virt. eigenvalues -- 2.40036 2.40851 2.45019 2.45725 2.47651 Alpha virt. eigenvalues -- 2.49157 2.49747 2.52988 2.55150 2.56429 Alpha virt. eigenvalues -- 2.56592 2.58293 2.60757 2.60892 2.62753 Alpha virt. eigenvalues -- 2.64459 2.68522 2.70265 2.71903 2.76359 Alpha virt. eigenvalues -- 2.76399 2.77045 2.78397 2.82275 2.83774 Alpha virt. eigenvalues -- 2.83782 2.84609 2.86080 2.90883 2.93565 Alpha virt. eigenvalues -- 2.94185 2.97358 3.00014 3.02907 3.14024 Alpha virt. eigenvalues -- 3.18767 3.25604 3.26996 3.27821 3.35151 Alpha virt. eigenvalues -- 3.36460 3.41424 3.41717 3.43819 3.45487 Alpha virt. eigenvalues -- 3.45976 3.56255 3.67875 4.06220 4.30928 Alpha virt. eigenvalues -- 4.31564 4.39723 4.42144 4.58427 4.63807 Alpha virt. eigenvalues -- 4.69947 4.75831 4.85244 5.20887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037870 0.008151 0.343507 -0.062441 -0.049478 0.003112 2 C 0.008151 5.037878 -0.049480 0.003113 0.343506 -0.062443 3 C 0.343507 -0.049480 4.852206 0.385629 0.328108 -0.036630 4 H -0.062441 0.003113 0.385629 0.647014 -0.036632 -0.007006 5 C -0.049478 0.343506 0.328108 -0.036632 4.852199 0.385630 6 H 0.003112 -0.062443 -0.036630 -0.007006 0.385630 0.647012 7 H -0.000135 0.380738 0.005671 -0.000175 -0.036864 -0.005636 8 H 0.380738 -0.000135 -0.036863 -0.005636 0.005671 -0.000175 9 C -0.041339 0.345229 -0.024467 0.000159 -0.026454 0.005979 10 H 0.001436 -0.033026 0.002653 -0.000041 -0.010729 0.000281 11 H 0.001600 -0.030033 0.000252 0.000010 0.004412 -0.000173 12 C 0.345229 -0.041337 -0.026455 0.005979 -0.024467 0.000159 13 H -0.033026 0.001436 -0.010731 0.000281 0.002653 -0.000041 14 H -0.030034 0.001600 0.004412 -0.000173 0.000252 0.000010 15 C 0.344792 -0.054268 -0.034646 0.001920 -0.017445 0.001695 16 H -0.040689 0.005385 0.002044 0.000387 0.000041 0.000012 17 C -0.054269 0.344785 -0.017445 0.001696 -0.034647 0.001921 18 H 0.005385 -0.040689 0.000041 0.000012 0.002044 0.000387 19 O -0.044904 -0.000947 0.219706 -0.041434 -0.030760 0.002677 20 O -0.000946 -0.044901 -0.030762 0.002677 0.219708 -0.041434 21 C 0.000870 0.000869 -0.055850 0.005451 -0.055849 0.005451 22 H 0.002619 0.002620 0.001903 -0.000610 0.001901 -0.000610 23 H -0.000404 -0.000404 0.002673 0.000233 0.002674 0.000232 7 8 9 10 11 12 1 C -0.000135 0.380738 -0.041339 0.001436 0.001600 0.345229 2 C 0.380738 -0.000135 0.345229 -0.033026 -0.030033 -0.041337 3 C 0.005671 -0.036863 -0.024467 0.002653 0.000252 -0.026455 4 H -0.000175 -0.005636 0.000159 -0.000041 0.000010 0.005979 5 C -0.036864 0.005671 -0.026454 -0.010729 0.004412 -0.024467 6 H -0.005636 -0.000175 0.005979 0.000281 -0.000173 0.000159 7 H 0.643191 -0.000001 -0.039748 -0.001534 -0.002838 0.005253 8 H -0.000001 0.643190 0.005253 -0.000144 -0.000152 -0.039748 9 C -0.039748 0.005253 4.975748 0.371780 0.377254 0.359869 10 H -0.001534 -0.000144 0.371780 0.623377 -0.036260 -0.032784 11 H -0.002838 -0.000152 0.377254 -0.036260 0.627795 -0.030653 12 C 0.005253 -0.039748 0.359869 -0.032784 -0.030653 4.975750 13 H -0.000144 -0.001534 -0.032783 -0.011461 0.004405 0.371780 14 H -0.000152 -0.002838 -0.030653 0.004405 -0.012163 0.377254 15 C 0.007098 -0.034958 -0.032380 0.000977 0.002062 -0.028470 16 H -0.000136 -0.006555 -0.000112 0.000020 -0.000003 0.003214 17 C -0.034957 0.007098 -0.028469 0.004989 -0.005004 -0.032380 18 H -0.006555 -0.000136 0.003214 -0.000193 0.000558 -0.000112 19 O -0.000078 0.000744 0.000932 -0.000397 -0.000018 -0.002393 20 O 0.000744 -0.000078 -0.002391 0.009785 0.000157 0.000931 21 C -0.000339 -0.000338 0.000739 -0.000847 0.000001 0.000738 22 H 0.000081 0.000081 -0.001229 -0.000430 0.000022 -0.001228 23 H -0.000002 -0.000002 0.000132 0.000120 -0.000002 0.000132 13 14 15 16 17 18 1 C -0.033026 -0.030034 0.344792 -0.040689 -0.054269 0.005385 2 C 0.001436 0.001600 -0.054268 0.005385 0.344785 -0.040689 3 C -0.010731 0.004412 -0.034646 0.002044 -0.017445 0.000041 4 H 0.000281 -0.000173 0.001920 0.000387 0.001696 0.000012 5 C 0.002653 0.000252 -0.017445 0.000041 -0.034647 0.002044 6 H -0.000041 0.000010 0.001695 0.000012 0.001921 0.000387 7 H -0.000144 -0.000152 0.007098 -0.000136 -0.034957 -0.006555 8 H -0.001534 -0.002838 -0.034958 -0.006555 0.007098 -0.000136 9 C -0.032783 -0.030653 -0.032380 -0.000112 -0.028469 0.003214 10 H -0.011461 0.004405 0.000977 0.000020 0.004989 -0.000193 11 H 0.004405 -0.012163 0.002062 -0.000003 -0.005004 0.000558 12 C 0.371780 0.377254 -0.028470 0.003214 -0.032380 -0.000112 13 H 0.623368 -0.036259 0.004989 -0.000193 0.000977 0.000020 14 H -0.036259 0.627795 -0.005003 0.000558 0.002062 -0.000003 15 C 0.004989 -0.005003 4.934076 0.377214 0.646553 -0.046139 16 H -0.000193 0.000558 0.377214 0.626298 -0.046139 -0.007133 17 C 0.000977 0.002062 0.646553 -0.046139 4.934088 0.377214 18 H 0.000020 -0.000003 -0.046139 -0.007133 0.377214 0.626298 19 O 0.009789 0.000157 0.002463 -0.000053 0.000864 0.000003 20 O -0.000396 -0.000018 0.000864 0.000003 0.002463 -0.000053 21 C -0.000847 0.000001 -0.000103 0.000000 -0.000103 0.000000 22 H -0.000430 0.000022 -0.000114 0.000000 -0.000114 0.000000 23 H 0.000120 -0.000002 0.000015 0.000000 0.000015 0.000000 19 20 21 22 23 1 C -0.044904 -0.000946 0.000870 0.002619 -0.000404 2 C -0.000947 -0.044901 0.000869 0.002620 -0.000404 3 C 0.219706 -0.030762 -0.055850 0.001903 0.002673 4 H -0.041434 0.002677 0.005451 -0.000610 0.000233 5 C -0.030760 0.219708 -0.055849 0.001901 0.002674 6 H 0.002677 -0.041434 0.005451 -0.000610 0.000232 7 H -0.000078 0.000744 -0.000339 0.000081 -0.000002 8 H 0.000744 -0.000078 -0.000338 0.000081 -0.000002 9 C 0.000932 -0.002391 0.000739 -0.001229 0.000132 10 H -0.000397 0.009785 -0.000847 -0.000430 0.000120 11 H -0.000018 0.000157 0.000001 0.000022 -0.000002 12 C -0.002393 0.000931 0.000738 -0.001228 0.000132 13 H 0.009789 -0.000396 -0.000847 -0.000430 0.000120 14 H 0.000157 -0.000018 0.000001 0.000022 -0.000002 15 C 0.002463 0.000864 -0.000103 -0.000114 0.000015 16 H -0.000053 0.000003 0.000000 0.000000 0.000000 17 C 0.000864 0.002463 -0.000103 -0.000114 0.000015 18 H 0.000003 -0.000053 0.000000 0.000000 0.000000 19 O 8.277279 -0.048700 0.263811 -0.053243 -0.033093 20 O -0.048700 8.277263 0.263818 -0.053240 -0.033094 21 C 0.263811 0.263818 4.518278 0.362892 0.382778 22 H -0.053243 -0.053240 0.362892 0.735533 -0.075065 23 H -0.033093 -0.033094 0.382778 -0.075065 0.651665 Mulliken charges: 1 1 C -0.117645 2 C -0.117645 3 C 0.174522 4 H 0.099587 5 C 0.174524 6 H 0.099588 7 H 0.086517 8 H 0.086517 9 C -0.186263 10 H 0.108022 11 H 0.098771 12 C -0.186261 13 H 0.108026 14 H 0.098771 15 C -0.071194 16 H 0.085836 17 C -0.071197 18 H 0.085836 19 O -0.522405 20 O -0.522400 21 C 0.308578 22 H 0.078638 23 H 0.101279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031128 2 C -0.031128 3 C 0.274109 5 C 0.274112 9 C 0.020530 12 C 0.020536 15 C 0.014642 17 C 0.014638 19 O -0.522405 20 O -0.522400 21 C 0.488495 Electronic spatial extent (au): = 1323.2652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3803 Y= 0.0001 Z= 0.1184 Tot= 1.3853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4845 YY= -66.7117 ZZ= -63.4768 XY= -0.0001 XZ= 2.2470 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4065 YY= -1.8207 ZZ= 1.4142 XY= -0.0001 XZ= 2.2470 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2414 YYY= 0.0007 ZZZ= -2.8199 XYY= -8.7298 XXY= -0.0005 XXZ= 1.6816 XZZ= 5.9480 YZZ= -0.0002 YYZ= -2.1604 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6960 YYYY= -446.5310 ZZZZ= -383.1655 XXXY= -0.0020 XXXZ= 18.3780 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= -7.8684 ZZZY= 0.0008 XXYY= -234.4317 XXZZ= -209.8672 YYZZ= -135.9463 XXYZ= 0.0002 YYXZ= 4.0394 ZZXY= 0.0006 N-N= 6.769818680294D+02 E-N=-2.519209309621D+03 KE= 4.960456644814D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|LB3714|2 0-Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-1.2374314951,-1.246908774,0 .003168565|C,-1.2371546428,1.3440045872,0.0045014681|C,-0.0124748185,- 0.7284470499,-0.7946651115|H,-0.0411854148,-1.1350480064,-1.8101441838 |C,-0.0123279331,0.8261018909,-0.7938959435|H,-0.0410290599,1.23372108 69,-1.8089659406|H,-1.2614818849,2.436897164,-0.0177440576|H,-1.261993 1026,-2.3397724868,-0.0201932124|C,-1.1380457573,0.8249071243,1.465787 7906|H,-0.2278108156,1.2236496556,1.9234734208|H,-1.9822623637,1.21589 42051,2.0406840128|C,-1.1382136377,-0.7293326776,1.4649911394|H,-0.228 0606702,-1.1287394779,1.9222567394|H,-1.9825165638,-1.1207253679,2.039 4833127|C,-2.4594377808,-0.6206289828,-0.6355642086|H,-3.2652101878,-1 .2253107407,-1.0413662398|C,-2.459297111,0.7186416311,-0.6348731961|H, -3.2649402302,1.3239129182,-1.0400524354|O,1.2449615083,-1.0966233808, -0.2262696994|O,1.2452253893,1.1934664018,-0.2252414195|C,1.8498037055 ,0.0481039337,0.3392830811|H,1.7281937379,0.0476090073,1.4356323437|H, 2.9190532889,0.0481014886,0.0933357744||Version=EM64W-G09RevD.01|State =1-A|HF=-500.6016788|RMSD=6.332e-009|RMSF=5.789e-005|Dipole=-0.5430348 ,0.000049,0.0465901|Quadrupole=0.3024009,-1.3536602,1.0512594,-0.00099 65,1.6706611,-0.0011667|PG=C01 [X(C9H12O2)]||@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 8 minutes 23.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 15:32:32 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_product_b3lyp_631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2374314951,-1.246908774,0.003168565 C,0,-1.2371546428,1.3440045872,0.0045014681 C,0,-0.0124748185,-0.7284470499,-0.7946651115 H,0,-0.0411854148,-1.1350480064,-1.8101441838 C,0,-0.0123279331,0.8261018909,-0.7938959435 H,0,-0.0410290599,1.2337210869,-1.8089659406 H,0,-1.2614818849,2.436897164,-0.0177440576 H,0,-1.2619931026,-2.3397724868,-0.0201932124 C,0,-1.1380457573,0.8249071243,1.4657877906 H,0,-0.2278108156,1.2236496556,1.9234734208 H,0,-1.9822623637,1.2158942051,2.0406840128 C,0,-1.1382136377,-0.7293326776,1.4649911394 H,0,-0.2280606702,-1.1287394779,1.9222567394 H,0,-1.9825165638,-1.1207253679,2.0394833127 C,0,-2.4594377808,-0.6206289828,-0.6355642086 H,0,-3.2652101878,-1.2253107407,-1.0413662398 C,0,-2.459297111,0.7186416311,-0.6348731961 H,0,-3.2649402302,1.3239129182,-1.0400524354 O,0,1.2449615083,-1.0966233808,-0.2262696994 O,0,1.2452253893,1.1934664018,-0.2252414195 C,0,1.8498037055,0.0481039337,0.3392830811 H,0,1.7281937379,0.0476090073,1.4356323437 H,0,2.9190532889,0.0481014886,0.0933357744 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5511 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5539 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5511 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0934 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5539 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.5144 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0942 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.5545 calculate D2E/DX2 analytically ! ! R11 R(3,19) 1.4282 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0942 calculate D2E/DX2 analytically ! ! R13 R(5,20) 1.4282 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0937 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5542 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0941 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0937 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0861 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3393 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0861 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4128 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4128 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1031 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 109.9285 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 108.7917 calculate D2E/DX2 analytically ! ! A3 A(3,1,15) 106.3842 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 110.7599 calculate D2E/DX2 analytically ! ! A5 A(8,1,15) 112.7185 calculate D2E/DX2 analytically ! ! A6 A(12,1,15) 108.0922 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 109.9282 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 108.7928 calculate D2E/DX2 analytically ! ! A9 A(5,2,17) 106.3831 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 110.7603 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 112.7184 calculate D2E/DX2 analytically ! ! A12 A(9,2,17) 108.0922 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 109.416 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 109.5165 calculate D2E/DX2 analytically ! ! A15 A(1,3,19) 113.8558 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 111.8419 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 107.2562 calculate D2E/DX2 analytically ! ! A18 A(5,3,19) 104.9223 calculate D2E/DX2 analytically ! ! A19 A(2,5,3) 109.5164 calculate D2E/DX2 analytically ! ! A20 A(2,5,6) 109.4146 calculate D2E/DX2 analytically ! ! A21 A(2,5,20) 113.8581 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 111.8424 calculate D2E/DX2 analytically ! ! A23 A(3,5,20) 104.9219 calculate D2E/DX2 analytically ! ! A24 A(6,5,20) 107.2554 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 108.9479 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.0062 calculate D2E/DX2 analytically ! ! A27 A(2,9,12) 109.4856 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.9788 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 111.3929 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 110.9585 calculate D2E/DX2 analytically ! ! A31 A(1,12,9) 109.4855 calculate D2E/DX2 analytically ! ! A32 A(1,12,13) 108.9474 calculate D2E/DX2 analytically ! ! A33 A(1,12,14) 109.0062 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 111.3928 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 110.9584 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 106.9795 calculate D2E/DX2 analytically ! ! A37 A(1,15,16) 121.7352 calculate D2E/DX2 analytically ! ! A38 A(1,15,17) 114.4084 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 123.8502 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 114.4084 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 121.7352 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 123.8503 calculate D2E/DX2 analytically ! ! A43 A(3,19,21) 109.1085 calculate D2E/DX2 analytically ! ! A44 A(5,20,21) 109.1086 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.2829 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.5055 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.1158 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.5071 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.115 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.2833 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) 55.2704 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 178.1897 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,19) -64.7153 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 176.7117 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -60.369 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,19) 56.726 calculate D2E/DX2 analytically ! ! D7 D(15,1,3,4) -67.0593 calculate D2E/DX2 analytically ! ! D8 D(15,1,3,5) 55.86 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,19) 172.9551 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 60.3483 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -61.6948 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -178.1061 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) -178.7197 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 59.2372 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -57.1741 calculate D2E/DX2 analytically ! ! D16 D(15,1,12,9) -54.7784 calculate D2E/DX2 analytically ! ! D17 D(15,1,12,13) -176.8215 calculate D2E/DX2 analytically ! ! D18 D(15,1,12,14) 66.7672 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) 121.9226 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) -58.948 calculate D2E/DX2 analytically ! ! D21 D(8,1,15,16) 1.3747 calculate D2E/DX2 analytically ! ! D22 D(8,1,15,17) -179.4959 calculate D2E/DX2 analytically ! ! D23 D(12,1,15,16) -121.3797 calculate D2E/DX2 analytically ! ! D24 D(12,1,15,17) 57.7497 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -178.1922 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) -55.2732 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,20) 64.712 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 60.3656 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -176.7154 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,20) -56.7303 calculate D2E/DX2 analytically ! ! D31 D(17,2,5,3) -55.8635 calculate D2E/DX2 analytically ! ! D32 D(17,2,5,6) 67.0555 calculate D2E/DX2 analytically ! ! D33 D(17,2,5,20) -172.9593 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 61.6957 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 178.1065 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -60.3478 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -59.2368 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 57.1739 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) 178.7196 calculate D2E/DX2 analytically ! ! D40 D(17,2,9,10) 176.8218 calculate D2E/DX2 analytically ! ! D41 D(17,2,9,11) -66.7674 calculate D2E/DX2 analytically ! ! D42 D(17,2,9,12) 54.7783 calculate D2E/DX2 analytically ! ! D43 D(5,2,17,15) 58.9484 calculate D2E/DX2 analytically ! ! D44 D(5,2,17,18) -121.9218 calculate D2E/DX2 analytically ! ! D45 D(7,2,17,15) 179.4952 calculate D2E/DX2 analytically ! ! D46 D(7,2,17,18) -1.3751 calculate D2E/DX2 analytically ! ! D47 D(9,2,17,15) -57.75 calculate D2E/DX2 analytically ! ! D48 D(9,2,17,18) 121.3798 calculate D2E/DX2 analytically ! ! D49 D(1,3,5,2) 0.0024 calculate D2E/DX2 analytically ! ! D50 D(1,3,5,6) -121.4648 calculate D2E/DX2 analytically ! ! D51 D(1,3,5,20) 122.5879 calculate D2E/DX2 analytically ! ! D52 D(4,3,5,2) 121.471 calculate D2E/DX2 analytically ! ! D53 D(4,3,5,6) 0.0038 calculate D2E/DX2 analytically ! ! D54 D(4,3,5,20) -115.9434 calculate D2E/DX2 analytically ! ! D55 D(19,3,5,2) -122.5808 calculate D2E/DX2 analytically ! ! D56 D(19,3,5,6) 115.952 calculate D2E/DX2 analytically ! ! D57 D(19,3,5,20) 0.0048 calculate D2E/DX2 analytically ! ! D58 D(1,3,19,21) -108.2498 calculate D2E/DX2 analytically ! ! D59 D(4,3,19,21) 130.5537 calculate D2E/DX2 analytically ! ! D60 D(5,3,19,21) 11.4782 calculate D2E/DX2 analytically ! ! D61 D(2,5,20,21) 108.2427 calculate D2E/DX2 analytically ! ! D62 D(3,5,20,21) -11.4862 calculate D2E/DX2 analytically ! ! D63 D(6,5,20,21) -130.5616 calculate D2E/DX2 analytically ! ! D64 D(2,9,12,1) 0.0001 calculate D2E/DX2 analytically ! ! D65 D(2,9,12,13) 120.5659 calculate D2E/DX2 analytically ! ! D66 D(2,9,12,14) -120.3618 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,1) -120.5664 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) -0.0007 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 119.0716 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,1) 120.3621 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) -119.0721 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) 0.0002 calculate D2E/DX2 analytically ! ! D73 D(1,15,17,2) 0.0002 calculate D2E/DX2 analytically ! ! D74 D(1,15,17,18) -179.1086 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) 179.1087 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(3,19,21,20) -19.1678 calculate D2E/DX2 analytically ! ! D78 D(3,19,21,22) 101.9949 calculate D2E/DX2 analytically ! ! D79 D(3,19,21,23) -137.8212 calculate D2E/DX2 analytically ! ! D80 D(5,20,21,19) 19.1712 calculate D2E/DX2 analytically ! ! D81 D(5,20,21,22) -101.9905 calculate D2E/DX2 analytically ! ! D82 D(5,20,21,23) 137.825 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237431 -1.246909 0.003169 2 6 0 -1.237155 1.344005 0.004501 3 6 0 -0.012475 -0.728447 -0.794665 4 1 0 -0.041185 -1.135048 -1.810144 5 6 0 -0.012328 0.826102 -0.793896 6 1 0 -0.041029 1.233721 -1.808966 7 1 0 -1.261482 2.436897 -0.017744 8 1 0 -1.261993 -2.339772 -0.020193 9 6 0 -1.138046 0.824907 1.465788 10 1 0 -0.227811 1.223650 1.923473 11 1 0 -1.982262 1.215894 2.040684 12 6 0 -1.138214 -0.729333 1.464991 13 1 0 -0.228061 -1.128739 1.922257 14 1 0 -1.982517 -1.120725 2.039483 15 6 0 -2.459438 -0.620629 -0.635564 16 1 0 -3.265210 -1.225311 -1.041366 17 6 0 -2.459297 0.718642 -0.634873 18 1 0 -3.264940 1.323913 -1.040052 19 8 0 1.244962 -1.096623 -0.226270 20 8 0 1.245225 1.193466 -0.225241 21 6 0 1.849804 0.048104 0.339283 22 1 0 1.728194 0.047609 1.435632 23 1 0 2.919053 0.048101 0.093336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.590914 0.000000 3 C 1.551083 2.536447 0.000000 4 H 2.175229 3.296814 1.094233 0.000000 5 C 2.536447 1.551084 1.554549 2.209005 0.000000 6 H 3.296776 2.175211 2.209010 2.368769 1.094232 7 H 3.683944 1.093390 3.490420 4.178590 2.181160 8 H 1.093389 3.683944 2.181163 2.479044 3.490421 9 C 2.538022 1.553912 2.964703 3.971934 2.524562 10 H 3.287942 2.171569 3.353405 4.420202 2.754737 11 H 3.282018 2.172012 3.962289 4.911577 3.473820 12 C 1.553916 2.538020 2.524547 3.477727 2.964720 13 H 2.171565 3.287935 2.754701 3.737082 3.353421 14 H 2.172016 3.282013 3.473808 4.311450 3.962300 15 C 1.514432 2.400718 2.454499 2.737190 2.847182 16 H 2.281098 3.436310 3.299700 3.315645 3.853671 17 C 2.400717 1.514434 2.847198 3.265684 2.454484 18 H 3.436310 2.281099 3.853690 4.127000 3.299681 19 O 2.497499 3.488670 1.428206 2.040664 2.366400 20 O 3.488723 2.497530 2.366391 3.096571 1.428203 21 C 3.364677 3.364632 2.314509 3.097697 2.314500 22 H 3.538737 3.538653 2.933670 3.881294 2.933643 23 H 4.354486 4.354460 3.159973 3.712963 3.159978 6 7 8 9 10 6 H 0.000000 7 H 2.479035 0.000000 8 H 4.178554 4.776670 0.000000 9 C 3.477727 2.194223 3.498385 0.000000 10 H 3.737124 2.511727 4.188717 1.094075 0.000000 11 H 4.311439 2.499500 4.172382 1.093654 1.758380 12 C 3.971925 3.498387 2.194222 1.554240 2.202993 13 H 4.420206 4.188714 2.511718 2.202992 2.352389 14 H 4.911553 4.172380 2.499499 2.197213 2.930622 15 C 3.265607 3.341447 2.183577 2.872513 3.863961 16 H 4.126911 4.298197 2.509521 3.874796 4.900355 17 C 2.737119 2.183578 3.341447 2.483903 3.432157 18 H 3.315564 2.509521 4.298197 3.324443 4.244608 19 O 3.096644 4.337224 2.805835 3.497722 3.489143 20 O 2.040650 2.805843 4.337276 2.945403 2.605326 21 C 3.097727 3.938769 3.938839 3.286287 2.864969 22 H 3.881292 4.093795 4.093927 2.969921 2.333884 23 H 3.713022 4.816177 4.816220 4.352827 3.825450 11 12 13 14 15 11 H 0.000000 12 C 2.197214 0.000000 13 H 2.930624 1.094073 0.000000 14 H 2.336620 1.093653 1.758386 0.000000 15 C 3.280673 2.483905 3.432152 2.762866 0.000000 16 H 4.135755 3.324445 4.244604 3.338843 1.086087 17 C 2.762866 2.872511 3.863955 3.280667 1.339271 18 H 3.338842 3.874794 4.900349 4.135747 2.143289 19 O 4.571848 2.945300 2.605186 3.943454 3.757215 20 O 3.943551 3.497831 3.489264 4.571956 4.145339 21 C 4.352382 3.286316 2.865011 4.352416 4.468455 22 H 3.936809 2.969982 2.333995 3.936878 4.719391 23 H 5.401740 4.352845 3.825472 5.401762 5.468698 16 17 18 19 20 16 H 0.000000 17 C 2.143288 0.000000 18 H 2.549224 1.086087 0.000000 19 O 4.585040 4.145320 5.182707 0.000000 20 O 5.182719 3.757226 4.585033 2.290090 0.000000 21 C 5.448958 4.468439 5.448932 1.412829 1.412819 22 H 5.717511 4.719360 5.717460 2.074777 2.074789 23 H 6.415157 5.468690 6.415141 2.053077 2.053059 21 22 23 21 C 0.000000 22 H 1.103073 0.000000 23 H 1.097171 1.794410 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 -0.797617 -1.295451 -0.028207 2 6 0 -0.797571 1.295463 -0.028024 3 6 0 0.427333 -0.777234 -0.826210 4 1 0 0.398709 -1.184288 -1.841510 5 6 0 0.427342 0.777315 -0.826131 6 1 0 0.398655 1.184481 -1.841383 7 1 0 -0.821994 2.388343 -0.050756 8 1 0 -0.822080 -2.388327 -0.051086 9 6 0 -0.698488 0.777023 1.433497 10 1 0 0.211689 1.176049 1.891051 11 1 0 -1.542768 1.168190 2.008178 12 6 0 -0.698518 -0.777217 1.433390 13 1 0 0.211648 -1.176340 1.890878 14 1 0 -1.542814 -1.168430 2.008014 15 6 0 -2.019647 -0.669563 -0.667279 16 1 0 -2.825346 -1.274497 -1.072852 17 6 0 -2.019626 0.669708 -0.667182 18 1 0 -2.825303 1.274727 -1.072669 19 8 0 1.684774 -1.145046 -0.257589 20 8 0 1.684834 1.145044 -0.257577 21 6 0 2.289486 -0.000014 0.307486 22 1 0 2.167822 -0.000034 1.403829 23 1 0 3.358748 -0.000031 0.061591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122009 1.1815872 1.0826818 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9818680294 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 2 Attempt 2\Exo\lb3714_ex2_exo_product_b3lyp_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.601678770 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.66D+01 3.93D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D+01 9.03D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-01 4.75D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.70D-04 2.30D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.78D-07 8.24D-05. 51 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.43D-10 2.65D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.29D-13 6.92D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.48D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 88.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15235 -19.15235 -10.27716 -10.23832 -10.23813 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18546 -10.18462 -10.18277 Alpha occ. eigenvalues -- -10.18259 -1.08236 -0.99203 -0.86303 -0.75248 Alpha occ. eigenvalues -- -0.74973 -0.74147 -0.64155 -0.61834 -0.59227 Alpha occ. eigenvalues -- -0.58763 -0.52746 -0.50922 -0.49721 -0.48505 Alpha occ. eigenvalues -- -0.44762 -0.43761 -0.43323 -0.40489 -0.40469 Alpha occ. eigenvalues -- -0.39464 -0.38549 -0.37625 -0.35213 -0.33599 Alpha occ. eigenvalues -- -0.32344 -0.30677 -0.29976 -0.26230 -0.26148 Alpha occ. eigenvalues -- -0.23802 Alpha virt. eigenvalues -- 0.01110 0.08126 0.10134 0.10917 0.12972 Alpha virt. eigenvalues -- 0.13588 0.13995 0.14505 0.15454 0.17170 Alpha virt. eigenvalues -- 0.17257 0.17582 0.20127 0.20550 0.20998 Alpha virt. eigenvalues -- 0.21932 0.22305 0.22756 0.23924 0.24599 Alpha virt. eigenvalues -- 0.25432 0.27882 0.31574 0.34381 0.39700 Alpha virt. eigenvalues -- 0.41997 0.48319 0.49676 0.51046 0.53451 Alpha virt. eigenvalues -- 0.54952 0.55038 0.56217 0.59404 0.59478 Alpha virt. eigenvalues -- 0.60466 0.61877 0.63370 0.63600 0.65989 Alpha virt. eigenvalues -- 0.66942 0.67599 0.70483 0.70610 0.76045 Alpha virt. eigenvalues -- 0.77797 0.79642 0.79669 0.81038 0.81875 Alpha virt. eigenvalues -- 0.82724 0.83066 0.83540 0.84272 0.84854 Alpha virt. eigenvalues -- 0.86534 0.88151 0.89963 0.90827 0.91622 Alpha virt. eigenvalues -- 0.92273 0.92600 0.94586 1.01294 1.02099 Alpha virt. eigenvalues -- 1.07890 1.08464 1.09629 1.13830 1.14060 Alpha virt. eigenvalues -- 1.17923 1.20651 1.23634 1.28389 1.29171 Alpha virt. eigenvalues -- 1.34651 1.37277 1.42601 1.42960 1.50381 Alpha virt. eigenvalues -- 1.51874 1.55129 1.56692 1.57224 1.62372 Alpha virt. eigenvalues -- 1.64469 1.67323 1.68784 1.70464 1.71746 Alpha virt. eigenvalues -- 1.73101 1.76987 1.78700 1.79600 1.84601 Alpha virt. eigenvalues -- 1.87185 1.88325 1.88680 1.93939 1.94043 Alpha virt. eigenvalues -- 1.95166 1.95883 1.96117 1.97970 1.98093 Alpha virt. eigenvalues -- 2.00591 2.00656 2.02364 2.03707 2.04411 Alpha virt. eigenvalues -- 2.08579 2.11774 2.12033 2.15573 2.15880 Alpha virt. eigenvalues -- 2.20559 2.24606 2.26403 2.27926 2.29869 Alpha virt. eigenvalues -- 2.31470 2.32706 2.35999 2.36072 2.37792 Alpha virt. eigenvalues -- 2.40036 2.40851 2.45019 2.45725 2.47651 Alpha virt. eigenvalues -- 2.49157 2.49747 2.52988 2.55150 2.56429 Alpha virt. eigenvalues -- 2.56592 2.58293 2.60757 2.60892 2.62753 Alpha virt. eigenvalues -- 2.64459 2.68522 2.70265 2.71903 2.76359 Alpha virt. eigenvalues -- 2.76399 2.77045 2.78397 2.82275 2.83774 Alpha virt. eigenvalues -- 2.83782 2.84609 2.86080 2.90883 2.93565 Alpha virt. eigenvalues -- 2.94185 2.97358 3.00014 3.02907 3.14024 Alpha virt. eigenvalues -- 3.18767 3.25604 3.26996 3.27821 3.35151 Alpha virt. eigenvalues -- 3.36460 3.41424 3.41717 3.43819 3.45487 Alpha virt. eigenvalues -- 3.45976 3.56255 3.67875 4.06220 4.30928 Alpha virt. eigenvalues -- 4.31564 4.39723 4.42144 4.58427 4.63807 Alpha virt. eigenvalues -- 4.69947 4.75831 4.85244 5.20887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037871 0.008151 0.343507 -0.062441 -0.049478 0.003112 2 C 0.008151 5.037879 -0.049480 0.003113 0.343506 -0.062443 3 C 0.343507 -0.049480 4.852205 0.385629 0.328108 -0.036630 4 H -0.062441 0.003113 0.385629 0.647014 -0.036632 -0.007006 5 C -0.049478 0.343506 0.328108 -0.036632 4.852199 0.385630 6 H 0.003112 -0.062443 -0.036630 -0.007006 0.385630 0.647012 7 H -0.000135 0.380738 0.005671 -0.000175 -0.036864 -0.005636 8 H 0.380738 -0.000135 -0.036863 -0.005636 0.005671 -0.000175 9 C -0.041339 0.345229 -0.024467 0.000159 -0.026454 0.005979 10 H 0.001436 -0.033026 0.002653 -0.000041 -0.010729 0.000281 11 H 0.001600 -0.030033 0.000252 0.000010 0.004412 -0.000173 12 C 0.345229 -0.041337 -0.026455 0.005979 -0.024467 0.000159 13 H -0.033026 0.001436 -0.010731 0.000281 0.002653 -0.000041 14 H -0.030034 0.001600 0.004412 -0.000173 0.000252 0.000010 15 C 0.344792 -0.054268 -0.034646 0.001920 -0.017445 0.001695 16 H -0.040689 0.005385 0.002044 0.000387 0.000041 0.000012 17 C -0.054269 0.344785 -0.017445 0.001696 -0.034647 0.001921 18 H 0.005385 -0.040689 0.000041 0.000012 0.002044 0.000387 19 O -0.044904 -0.000947 0.219706 -0.041434 -0.030760 0.002677 20 O -0.000946 -0.044901 -0.030762 0.002677 0.219709 -0.041434 21 C 0.000870 0.000869 -0.055850 0.005451 -0.055849 0.005451 22 H 0.002619 0.002620 0.001903 -0.000610 0.001901 -0.000610 23 H -0.000404 -0.000404 0.002673 0.000233 0.002674 0.000232 7 8 9 10 11 12 1 C -0.000135 0.380738 -0.041339 0.001436 0.001600 0.345229 2 C 0.380738 -0.000135 0.345229 -0.033026 -0.030033 -0.041337 3 C 0.005671 -0.036863 -0.024467 0.002653 0.000252 -0.026455 4 H -0.000175 -0.005636 0.000159 -0.000041 0.000010 0.005979 5 C -0.036864 0.005671 -0.026454 -0.010729 0.004412 -0.024467 6 H -0.005636 -0.000175 0.005979 0.000281 -0.000173 0.000159 7 H 0.643191 -0.000001 -0.039748 -0.001534 -0.002838 0.005253 8 H -0.000001 0.643190 0.005253 -0.000144 -0.000152 -0.039748 9 C -0.039748 0.005253 4.975748 0.371780 0.377254 0.359869 10 H -0.001534 -0.000144 0.371780 0.623377 -0.036260 -0.032784 11 H -0.002838 -0.000152 0.377254 -0.036260 0.627794 -0.030653 12 C 0.005253 -0.039748 0.359869 -0.032784 -0.030653 4.975751 13 H -0.000144 -0.001534 -0.032783 -0.011461 0.004405 0.371780 14 H -0.000152 -0.002838 -0.030653 0.004405 -0.012163 0.377254 15 C 0.007098 -0.034958 -0.032380 0.000977 0.002062 -0.028470 16 H -0.000136 -0.006555 -0.000112 0.000020 -0.000003 0.003214 17 C -0.034957 0.007098 -0.028469 0.004989 -0.005004 -0.032380 18 H -0.006555 -0.000136 0.003214 -0.000193 0.000558 -0.000112 19 O -0.000078 0.000744 0.000932 -0.000397 -0.000018 -0.002393 20 O 0.000744 -0.000078 -0.002391 0.009785 0.000157 0.000931 21 C -0.000339 -0.000338 0.000739 -0.000847 0.000001 0.000738 22 H 0.000081 0.000081 -0.001229 -0.000430 0.000022 -0.001228 23 H -0.000002 -0.000002 0.000132 0.000120 -0.000002 0.000132 13 14 15 16 17 18 1 C -0.033026 -0.030034 0.344792 -0.040689 -0.054269 0.005385 2 C 0.001436 0.001600 -0.054268 0.005385 0.344785 -0.040689 3 C -0.010731 0.004412 -0.034646 0.002044 -0.017445 0.000041 4 H 0.000281 -0.000173 0.001920 0.000387 0.001696 0.000012 5 C 0.002653 0.000252 -0.017445 0.000041 -0.034647 0.002044 6 H -0.000041 0.000010 0.001695 0.000012 0.001921 0.000387 7 H -0.000144 -0.000152 0.007098 -0.000136 -0.034957 -0.006555 8 H -0.001534 -0.002838 -0.034958 -0.006555 0.007098 -0.000136 9 C -0.032783 -0.030653 -0.032380 -0.000112 -0.028469 0.003214 10 H -0.011461 0.004405 0.000977 0.000020 0.004989 -0.000193 11 H 0.004405 -0.012163 0.002062 -0.000003 -0.005004 0.000558 12 C 0.371780 0.377254 -0.028470 0.003214 -0.032380 -0.000112 13 H 0.623368 -0.036259 0.004989 -0.000193 0.000977 0.000020 14 H -0.036259 0.627795 -0.005003 0.000558 0.002062 -0.000003 15 C 0.004989 -0.005003 4.934076 0.377214 0.646553 -0.046139 16 H -0.000193 0.000558 0.377214 0.626298 -0.046139 -0.007133 17 C 0.000977 0.002062 0.646553 -0.046139 4.934088 0.377214 18 H 0.000020 -0.000003 -0.046139 -0.007133 0.377214 0.626298 19 O 0.009789 0.000157 0.002463 -0.000053 0.000864 0.000003 20 O -0.000396 -0.000018 0.000864 0.000003 0.002463 -0.000053 21 C -0.000847 0.000001 -0.000103 0.000000 -0.000103 0.000000 22 H -0.000430 0.000022 -0.000114 0.000000 -0.000114 0.000000 23 H 0.000120 -0.000002 0.000015 0.000000 0.000015 0.000000 19 20 21 22 23 1 C -0.044904 -0.000946 0.000870 0.002619 -0.000404 2 C -0.000947 -0.044901 0.000869 0.002620 -0.000404 3 C 0.219706 -0.030762 -0.055850 0.001903 0.002673 4 H -0.041434 0.002677 0.005451 -0.000610 0.000233 5 C -0.030760 0.219709 -0.055849 0.001901 0.002674 6 H 0.002677 -0.041434 0.005451 -0.000610 0.000232 7 H -0.000078 0.000744 -0.000339 0.000081 -0.000002 8 H 0.000744 -0.000078 -0.000338 0.000081 -0.000002 9 C 0.000932 -0.002391 0.000739 -0.001229 0.000132 10 H -0.000397 0.009785 -0.000847 -0.000430 0.000120 11 H -0.000018 0.000157 0.000001 0.000022 -0.000002 12 C -0.002393 0.000931 0.000738 -0.001228 0.000132 13 H 0.009789 -0.000396 -0.000847 -0.000430 0.000120 14 H 0.000157 -0.000018 0.000001 0.000022 -0.000002 15 C 0.002463 0.000864 -0.000103 -0.000114 0.000015 16 H -0.000053 0.000003 0.000000 0.000000 0.000000 17 C 0.000864 0.002463 -0.000103 -0.000114 0.000015 18 H 0.000003 -0.000053 0.000000 0.000000 0.000000 19 O 8.277279 -0.048700 0.263811 -0.053243 -0.033093 20 O -0.048700 8.277263 0.263818 -0.053240 -0.033094 21 C 0.263811 0.263818 4.518277 0.362892 0.382778 22 H -0.053243 -0.053240 0.362892 0.735533 -0.075065 23 H -0.033093 -0.033094 0.382778 -0.075065 0.651666 Mulliken charges: 1 1 C -0.117645 2 C -0.117645 3 C 0.174522 4 H 0.099587 5 C 0.174524 6 H 0.099588 7 H 0.086517 8 H 0.086517 9 C -0.186264 10 H 0.108022 11 H 0.098772 12 C -0.186261 13 H 0.108026 14 H 0.098771 15 C -0.071193 16 H 0.085836 17 C -0.071197 18 H 0.085836 19 O -0.522405 20 O -0.522400 21 C 0.308578 22 H 0.078638 23 H 0.101279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031128 2 C -0.031128 3 C 0.274109 5 C 0.274112 9 C 0.020530 12 C 0.020536 15 C 0.014642 17 C 0.014638 19 O -0.522405 20 O -0.522400 21 C 0.488495 APT charges: 1 1 C 0.043355 2 C 0.043350 3 C 0.436602 4 H -0.063945 5 C 0.436613 6 H -0.063938 7 H -0.043820 8 H -0.043821 9 C 0.069569 10 H -0.021480 11 H -0.038010 12 C 0.069566 13 H -0.021472 14 H -0.038009 15 C -0.030742 16 H 0.008609 17 C -0.030746 18 H 0.008609 19 O -0.688719 20 O -0.688723 21 C 0.833526 22 H -0.102775 23 H -0.073598 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000465 2 C -0.000471 3 C 0.372657 5 C 0.372675 9 C 0.010079 12 C 0.010085 15 C -0.022133 17 C -0.022137 19 O -0.688719 20 O -0.688723 21 C 0.657152 Electronic spatial extent (au): = 1323.2652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3803 Y= 0.0001 Z= 0.1184 Tot= 1.3853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4845 YY= -66.7117 ZZ= -63.4768 XY= -0.0001 XZ= 2.2470 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4065 YY= -1.8207 ZZ= 1.4142 XY= -0.0001 XZ= 2.2470 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2414 YYY= 0.0007 ZZZ= -2.8199 XYY= -8.7298 XXY= -0.0005 XXZ= 1.6816 XZZ= 5.9480 YZZ= -0.0002 YYZ= -2.1604 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6960 YYYY= -446.5310 ZZZZ= -383.1655 XXXY= -0.0020 XXXZ= 18.3780 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= -7.8684 ZZZY= 0.0008 XXYY= -234.4317 XXZZ= -209.8672 YYZZ= -135.9463 XXYZ= 0.0002 YYXZ= 4.0394 ZZXY= 0.0006 N-N= 6.769818680294D+02 E-N=-2.519209307581D+03 KE= 4.960456636828D+02 Exact polarizability: 97.053 0.000 88.182 6.496 0.001 79.779 Approx polarizability: 133.163 0.000 144.611 10.760 0.002 115.936 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.3467 -3.1475 -0.0004 0.0007 0.0008 6.2072 Low frequencies --- 109.2919 159.4809 236.2577 Diagonal vibrational polarizability: 12.1470709 3.4482946 9.8408094 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.2901 159.4792 236.2570 Red. masses -- 5.2838 2.3073 4.1824 Frc consts -- 0.0372 0.0346 0.1375 IR Inten -- 0.0512 7.9342 4.6147 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 2 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 4 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 5 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 6 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 7 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 8 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 9 6 -0.07 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 10 1 -0.12 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 11 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 12 6 0.07 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 13 1 0.12 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 14 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 15 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.06 16 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 17 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.06 18 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 19 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 20 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 21 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 22 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 23 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 4 5 6 A A A Frequencies -- 249.2374 349.7542 366.8506 Red. masses -- 1.8083 2.4568 4.4994 Frc consts -- 0.0662 0.1771 0.3568 IR Inten -- 0.0795 1.2763 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.03 0.00 0.07 -0.09 -0.03 0.04 2 6 0.00 -0.01 -0.01 -0.03 0.00 0.07 0.09 -0.03 -0.04 3 6 0.01 -0.01 0.01 -0.07 -0.01 0.03 0.05 -0.18 0.05 4 1 -0.02 -0.02 0.02 -0.11 0.00 0.03 0.03 -0.28 0.09 5 6 -0.01 -0.01 -0.01 -0.07 0.01 0.03 -0.05 -0.18 -0.05 6 1 0.02 -0.02 -0.02 -0.11 0.00 0.03 -0.03 -0.28 -0.09 7 1 -0.01 -0.01 -0.02 -0.04 0.00 0.09 0.32 -0.03 -0.02 8 1 0.01 -0.01 0.02 -0.04 0.00 0.09 -0.32 -0.03 0.02 9 6 0.17 0.01 -0.02 0.12 0.00 0.06 -0.02 -0.05 -0.02 10 1 0.36 -0.17 -0.25 0.18 0.01 -0.08 -0.10 -0.02 0.09 11 1 0.40 0.21 0.18 0.20 0.00 0.19 -0.11 -0.07 -0.15 12 6 -0.17 0.01 0.02 0.12 0.00 0.06 0.02 -0.05 0.02 13 1 -0.36 -0.17 0.25 0.18 -0.01 -0.08 0.10 -0.02 -0.09 14 1 -0.40 0.21 -0.18 0.20 0.00 0.19 0.11 -0.07 0.15 15 6 0.01 -0.03 -0.03 0.08 0.00 -0.13 -0.03 0.17 0.01 16 1 0.03 -0.03 -0.04 0.26 0.00 -0.48 -0.08 0.24 0.02 17 6 -0.01 -0.03 0.03 0.08 0.00 -0.13 0.03 0.17 -0.01 18 1 -0.03 -0.03 0.04 0.26 0.00 -0.48 0.08 0.24 -0.02 19 8 0.04 0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 -0.08 20 8 -0.04 0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 0.08 21 6 0.00 0.02 0.00 -0.07 0.00 -0.01 0.00 0.12 0.00 22 1 0.00 -0.03 0.00 -0.06 0.00 -0.01 0.00 0.04 0.00 23 1 0.00 0.06 0.00 -0.07 0.00 -0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 396.9361 488.8813 583.6955 Red. masses -- 4.5360 4.1438 4.1043 Frc consts -- 0.4211 0.5835 0.8239 IR Inten -- 0.4171 1.9153 0.3554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 0.19 0.09 0.01 2 6 0.10 -0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 -0.01 3 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 0.09 0.03 -0.01 4 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 0.10 0.04 -0.01 5 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 -0.09 0.03 0.01 6 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 -0.10 0.04 0.01 7 1 0.02 -0.04 0.05 0.22 0.03 0.00 -0.09 0.10 0.12 8 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 9 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 10 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 11 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 12 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 13 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 14 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 15 6 -0.14 -0.02 0.21 0.20 0.00 0.08 0.09 0.13 0.18 16 1 -0.26 0.01 0.41 0.13 0.04 0.16 0.13 -0.04 0.35 17 6 0.14 -0.02 -0.21 0.20 0.00 0.08 -0.09 0.13 -0.18 18 1 0.26 0.01 -0.41 0.13 -0.04 0.16 -0.13 -0.04 -0.35 19 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 20 8 0.08 0.09 0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 21 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 22 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 23 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 620.5171 638.2675 717.2809 Red. masses -- 3.7086 5.9078 1.5306 Frc consts -- 0.8413 1.4180 0.4640 IR Inten -- 0.3726 3.9846 36.0052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.13 0.03 0.29 0.01 -0.02 -0.03 0.02 2 6 0.02 -0.03 0.13 0.03 -0.29 0.01 -0.02 0.03 0.02 3 6 0.05 -0.05 -0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 4 1 0.20 0.07 -0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 5 6 -0.05 -0.05 0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 6 1 -0.20 0.07 0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 7 1 0.02 -0.03 -0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 8 1 -0.02 -0.03 0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 9 6 0.01 0.11 0.14 0.01 -0.05 0.22 0.00 0.01 -0.05 10 1 0.07 0.04 0.08 -0.04 0.09 0.21 -0.06 0.01 0.05 11 1 0.07 0.09 0.24 -0.07 0.07 0.03 -0.06 -0.06 -0.09 12 6 -0.01 0.11 -0.14 0.01 0.05 0.22 0.00 -0.01 -0.05 13 1 -0.07 0.04 -0.08 -0.04 -0.09 0.21 -0.06 -0.01 0.05 14 1 -0.07 0.09 -0.24 -0.07 -0.07 0.03 -0.06 0.06 -0.09 15 6 -0.16 -0.06 0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 16 1 -0.31 0.02 0.33 0.03 -0.19 -0.13 0.30 0.02 -0.59 17 6 0.16 -0.06 -0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 18 1 0.31 0.02 -0.33 0.03 0.19 -0.13 0.30 -0.02 -0.59 19 8 0.04 -0.02 0.02 -0.02 0.00 0.03 0.01 0.01 0.01 20 8 -0.04 -0.02 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 21 6 0.00 0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 22 1 0.00 0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 23 1 0.00 0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 13 14 15 A A A Frequencies -- 743.1613 792.4282 795.7012 Red. masses -- 9.8432 5.0962 3.8456 Frc consts -- 3.2030 1.8855 1.4345 IR Inten -- 0.2120 5.0708 0.0525 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.01 -0.08 0.11 0.01 0.08 0.20 0.02 2 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 0.08 -0.20 0.02 3 6 -0.12 0.17 0.00 0.02 0.20 0.14 -0.03 0.11 0.18 4 1 -0.03 0.05 0.05 -0.01 0.15 0.18 -0.17 0.25 0.13 5 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 -0.03 -0.11 0.18 6 1 -0.03 -0.05 0.05 0.00 0.15 -0.18 -0.17 -0.25 0.13 7 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 0.19 -0.20 0.04 8 1 0.16 0.04 -0.07 0.22 0.11 -0.06 0.19 0.20 0.04 9 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 0.03 -0.08 -0.15 10 1 -0.01 -0.02 -0.01 -0.06 -0.07 0.31 -0.07 0.03 -0.05 11 1 -0.02 0.00 -0.07 -0.10 -0.06 -0.19 -0.08 -0.14 -0.28 12 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.15 13 1 -0.01 0.02 -0.01 0.06 -0.07 -0.31 -0.07 -0.03 -0.05 14 1 -0.02 0.00 -0.07 0.09 -0.06 0.18 -0.08 0.14 -0.28 15 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 -0.03 0.01 0.03 16 1 0.02 -0.01 0.04 -0.15 -0.03 -0.05 0.16 -0.15 -0.11 17 6 0.03 0.00 0.00 0.11 -0.10 0.05 -0.03 -0.01 0.03 18 1 0.02 0.01 0.04 0.15 -0.03 0.05 0.16 0.15 -0.11 19 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.02 20 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.02 21 6 0.18 0.00 0.16 0.00 -0.04 0.00 -0.04 0.00 -0.04 22 1 0.45 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 23 1 0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 16 17 18 A A A Frequencies -- 828.4246 833.3683 867.3802 Red. masses -- 1.5170 2.6220 2.2066 Frc consts -- 0.6134 1.0729 0.9781 IR Inten -- 7.9673 4.6180 6.9282 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.03 -0.10 2 6 0.01 0.05 -0.02 0.00 0.11 -0.03 0.04 0.03 -0.10 3 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 4 1 0.01 0.08 0.00 -0.15 -0.24 0.16 0.01 0.29 -0.02 5 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 6 1 0.01 -0.08 0.00 0.15 -0.24 -0.16 0.01 -0.29 -0.02 7 1 -0.01 0.05 -0.07 0.03 0.11 -0.14 0.19 0.02 -0.38 8 1 -0.01 -0.05 -0.07 -0.03 0.11 0.14 0.19 -0.02 -0.38 9 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 10 1 -0.19 0.34 0.34 0.02 -0.16 0.32 0.10 -0.02 -0.04 11 1 -0.23 -0.29 -0.22 -0.01 -0.16 0.24 0.09 0.31 0.14 12 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 13 1 -0.19 -0.34 0.34 -0.02 -0.16 -0.32 0.10 0.02 -0.04 14 1 -0.23 0.29 -0.22 0.01 -0.16 -0.24 0.09 -0.31 0.14 15 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 16 1 -0.08 -0.01 -0.01 0.14 -0.20 0.13 0.07 0.01 -0.20 17 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 18 1 -0.08 0.01 -0.01 -0.14 -0.20 -0.13 0.07 -0.01 -0.20 19 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 20 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 22 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 23 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 949.9466 959.9502 966.0045 Red. masses -- 2.3503 2.4327 1.3985 Frc consts -- 1.2496 1.3208 0.7689 IR Inten -- 15.0811 0.2147 1.2007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 0.02 0.13 -0.11 0.05 -0.02 -0.02 -0.02 2 6 0.09 0.04 -0.02 0.13 0.11 0.05 0.02 -0.02 0.02 3 6 -0.01 0.00 -0.12 0.02 -0.01 0.01 0.03 0.01 0.00 4 1 -0.07 0.19 -0.20 0.02 0.02 -0.01 0.06 0.03 -0.01 5 6 0.01 0.00 0.12 0.02 0.01 0.01 -0.03 0.01 0.00 6 1 0.07 0.19 0.20 0.02 -0.02 -0.01 -0.06 0.03 0.01 7 1 0.26 0.05 -0.02 0.41 0.12 0.24 0.09 -0.01 0.06 8 1 -0.26 0.05 0.02 0.41 -0.12 0.24 -0.09 -0.01 -0.06 9 6 0.06 -0.01 -0.03 -0.01 -0.08 -0.01 0.04 0.01 -0.01 10 1 -0.03 -0.06 0.20 0.06 -0.36 0.11 -0.03 0.02 0.12 11 1 -0.05 0.01 -0.19 0.08 0.07 0.04 -0.05 0.02 -0.16 12 6 -0.06 -0.01 0.03 -0.01 0.08 -0.01 -0.04 0.01 0.01 13 1 0.03 -0.06 -0.20 0.06 0.36 0.11 0.03 0.02 -0.12 14 1 0.05 0.01 0.19 0.08 -0.07 0.04 0.05 0.02 0.16 15 6 0.08 -0.02 0.07 -0.14 -0.04 -0.06 0.09 0.00 -0.07 16 1 0.32 -0.23 -0.10 -0.14 -0.05 -0.10 -0.20 -0.07 0.61 17 6 -0.08 -0.02 -0.07 -0.14 0.04 -0.06 -0.09 0.00 0.07 18 1 -0.32 -0.23 0.10 -0.14 0.05 -0.10 0.20 -0.07 -0.61 19 8 -0.01 -0.07 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 20 8 0.01 -0.07 0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 21 6 0.00 0.16 0.00 -0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 0.00 0.07 0.00 -0.02 0.00 -0.02 0.00 -0.03 0.00 23 1 0.00 0.27 0.00 -0.04 0.00 -0.02 0.00 -0.05 0.00 22 23 24 A A A Frequencies -- 985.3076 997.7254 1022.9868 Red. masses -- 2.5966 4.8946 4.5245 Frc consts -- 1.4852 2.8707 2.7898 IR Inten -- 35.9981 16.1555 10.7757 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.04 -0.03 0.01 -0.01 -0.04 0.25 0.01 2 6 -0.04 0.08 -0.04 -0.03 -0.01 -0.01 0.04 0.25 -0.01 3 6 -0.09 -0.04 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 4 1 -0.26 0.00 -0.06 0.34 -0.06 0.10 0.30 -0.20 -0.07 5 6 0.09 -0.04 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 6 1 0.26 0.00 0.06 0.34 0.06 0.10 -0.30 -0.20 0.07 7 1 -0.19 0.07 -0.11 -0.29 -0.01 0.03 0.11 0.25 -0.14 8 1 0.19 0.07 0.11 -0.29 0.01 0.03 -0.11 0.25 0.14 9 6 -0.06 -0.03 -0.02 0.00 0.01 0.00 -0.01 -0.07 -0.12 10 1 0.03 -0.06 -0.19 -0.01 0.06 -0.01 -0.02 -0.14 -0.04 11 1 0.08 -0.06 0.20 0.00 -0.06 0.04 0.01 -0.10 -0.08 12 6 0.06 -0.03 0.02 0.00 -0.01 0.00 0.01 -0.07 0.12 13 1 -0.03 -0.06 0.19 -0.01 -0.06 -0.01 0.02 -0.14 0.04 14 1 -0.08 -0.06 -0.20 0.00 0.06 0.04 -0.01 -0.10 0.08 15 6 -0.04 -0.02 -0.12 -0.02 0.01 0.02 -0.09 -0.09 -0.05 16 1 -0.31 0.10 0.24 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 17 6 0.04 -0.02 0.12 -0.02 -0.01 0.02 0.09 -0.09 0.05 18 1 0.31 0.10 -0.24 0.04 0.04 -0.02 0.07 -0.13 0.05 19 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 20 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 21 6 0.00 0.20 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 22 1 0.00 0.12 0.00 -0.21 0.00 -0.20 0.00 -0.12 0.00 23 1 0.00 0.29 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1025.7132 1048.5813 1062.9758 Red. masses -- 2.4574 2.1290 3.0576 Frc consts -- 1.5233 1.3792 2.0355 IR Inten -- 8.1080 0.9663 10.5801 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 0.07 0.01 -0.05 0.16 0.10 0.00 -0.02 2 6 0.08 -0.05 0.07 -0.01 -0.05 -0.16 -0.10 0.00 0.02 3 6 -0.05 -0.10 0.01 0.07 0.05 -0.07 0.16 -0.05 0.06 4 1 -0.12 -0.41 0.13 0.09 0.17 -0.12 -0.02 -0.06 0.06 5 6 -0.05 0.10 0.01 -0.07 0.05 0.07 -0.16 -0.05 -0.06 6 1 -0.12 0.41 0.13 -0.09 0.17 0.12 0.02 -0.06 -0.06 7 1 0.05 -0.04 0.00 -0.02 -0.06 -0.54 -0.36 0.00 0.01 8 1 0.05 0.04 0.00 0.02 -0.06 0.54 0.36 0.00 -0.01 9 6 -0.01 0.18 -0.06 0.02 -0.02 0.07 0.12 0.00 -0.01 10 1 0.03 0.16 -0.10 0.02 -0.11 0.14 -0.07 0.09 0.29 11 1 0.01 0.36 -0.15 -0.01 -0.12 0.09 -0.12 -0.06 -0.33 12 6 -0.01 -0.18 -0.06 -0.02 -0.02 -0.07 -0.12 0.00 0.01 13 1 0.03 -0.16 -0.10 -0.02 -0.11 -0.14 0.07 0.09 -0.29 14 1 0.01 -0.36 -0.15 0.01 -0.12 -0.09 0.12 -0.06 0.33 15 6 -0.04 -0.01 -0.03 0.00 0.04 -0.03 -0.04 0.02 0.02 16 1 0.05 -0.19 0.06 -0.11 0.19 -0.04 -0.09 0.17 -0.11 17 6 -0.04 0.01 -0.03 0.00 0.04 0.03 0.04 0.02 -0.02 18 1 0.05 0.19 0.06 0.11 0.19 0.04 0.09 0.17 0.11 19 8 0.02 0.02 0.01 0.00 0.01 0.02 -0.11 -0.04 -0.06 20 8 0.02 -0.02 0.01 0.00 0.01 -0.02 0.11 -0.04 0.06 21 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.15 0.00 22 1 0.04 0.00 0.01 0.00 -0.07 0.00 0.00 -0.11 0.00 23 1 -0.02 0.00 -0.04 0.00 0.01 0.00 0.00 -0.07 0.00 28 29 30 A A A Frequencies -- 1088.8255 1113.3125 1133.8467 Red. masses -- 2.7615 2.8935 2.0076 Frc consts -- 1.9289 2.1131 1.5207 IR Inten -- 24.2457 13.1189 117.3090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.16 -0.09 -0.01 0.00 -0.02 0.01 -0.01 2 6 -0.06 0.03 0.16 0.09 -0.01 0.00 -0.02 -0.01 -0.01 3 6 0.11 0.13 -0.06 0.16 0.04 0.13 -0.07 0.04 -0.02 4 1 0.00 0.18 -0.08 0.13 0.23 0.05 -0.03 -0.28 0.12 5 6 0.11 -0.13 -0.06 -0.16 0.04 -0.13 -0.07 -0.04 -0.02 6 1 0.00 -0.18 -0.08 -0.13 0.23 -0.05 -0.03 0.28 0.12 7 1 0.26 0.04 0.25 0.40 0.00 -0.04 0.29 -0.01 -0.16 8 1 0.26 -0.04 0.25 -0.40 0.00 0.04 0.29 0.01 -0.16 9 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 0.01 10 1 -0.04 0.34 -0.22 0.06 -0.09 -0.26 -0.01 0.06 -0.06 11 1 -0.02 -0.11 0.08 0.10 0.12 0.26 -0.02 -0.15 0.07 12 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 0.01 13 1 -0.04 -0.34 -0.22 -0.06 -0.09 0.26 -0.01 -0.06 -0.06 14 1 -0.02 0.11 0.08 -0.10 0.12 -0.26 -0.02 0.15 0.07 15 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 0.01 0.01 16 1 -0.18 0.17 0.05 0.03 -0.08 0.01 -0.13 0.27 -0.08 17 6 0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 -0.01 0.01 18 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 -0.13 -0.27 -0.08 19 8 -0.04 -0.01 0.00 -0.07 -0.04 -0.05 0.08 0.03 0.08 20 8 -0.04 0.01 0.00 0.07 -0.04 0.05 0.08 -0.03 0.08 21 6 0.02 0.00 -0.01 0.00 0.10 0.00 -0.06 0.00 -0.18 22 1 -0.10 0.00 -0.03 0.00 -0.12 0.00 -0.39 0.00 -0.20 23 1 0.03 0.00 0.07 0.00 -0.05 0.00 0.05 0.00 0.23 31 32 33 A A A Frequencies -- 1149.9407 1163.0645 1186.3623 Red. masses -- 1.3232 1.0847 2.0945 Frc consts -- 1.0309 0.8645 1.7369 IR Inten -- 29.3656 8.2482 119.3300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.02 -0.02 -0.02 -0.01 0.02 2 6 -0.01 0.02 0.03 0.01 -0.02 -0.02 -0.02 0.01 0.02 3 6 -0.02 0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 -0.04 4 1 0.04 0.23 -0.11 0.06 0.21 -0.09 0.07 0.18 -0.09 5 6 -0.02 -0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 -0.04 6 1 0.04 -0.23 -0.11 0.06 -0.21 -0.09 0.07 -0.18 -0.09 7 1 -0.24 0.02 0.03 -0.13 -0.02 0.31 0.01 0.01 0.09 8 1 -0.24 -0.02 0.03 -0.13 0.02 0.31 0.01 -0.01 0.09 9 6 0.00 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 10 1 0.01 -0.11 0.08 0.01 0.02 0.01 0.00 0.04 -0.04 11 1 0.00 0.07 -0.05 -0.02 0.33 -0.25 -0.01 0.04 -0.04 12 6 0.00 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 13 1 0.01 0.11 0.08 0.01 -0.02 0.01 0.00 -0.04 -0.04 14 1 0.00 -0.07 -0.05 -0.02 -0.33 -0.25 -0.01 -0.04 -0.04 15 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 16 1 0.21 -0.40 0.14 -0.17 0.32 -0.09 0.06 -0.11 0.05 17 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 18 1 0.21 0.40 0.14 -0.17 -0.32 -0.09 0.06 0.11 0.05 19 8 0.02 0.02 0.05 0.01 0.01 0.01 0.11 0.00 0.02 20 8 0.02 -0.02 0.05 0.01 -0.01 0.01 0.11 0.00 0.02 21 6 0.02 0.00 -0.10 0.01 0.00 -0.03 -0.21 0.00 0.03 22 1 -0.31 0.00 -0.13 -0.09 0.00 -0.04 0.48 0.00 0.12 23 1 0.12 0.00 0.29 0.04 0.00 0.09 -0.36 0.00 -0.61 34 35 36 A A A Frequencies -- 1201.8483 1212.7574 1260.5018 Red. masses -- 1.2953 1.0615 1.1807 Frc consts -- 1.1023 0.9199 1.1053 IR Inten -- 3.5723 0.0208 0.2148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.01 2 6 0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 0.01 3 6 -0.02 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 4 1 0.06 0.05 -0.02 -0.01 -0.07 0.03 -0.05 0.14 -0.03 5 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 6 1 0.06 -0.05 -0.02 0.01 -0.07 -0.03 0.05 0.14 0.03 7 1 0.20 0.03 0.31 0.00 0.00 0.04 0.34 0.01 -0.06 8 1 0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 9 6 -0.02 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.00 10 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 -0.14 11 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 -0.04 -0.40 0.10 12 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.00 13 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 0.40 0.14 14 1 -0.01 0.02 0.05 0.01 0.01 0.01 0.04 -0.40 -0.10 15 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 16 1 0.14 -0.22 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 17 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 18 1 0.14 0.22 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 19 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 21 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.06 0.00 -0.02 0.00 -0.70 0.00 0.00 -0.02 0.00 23 1 0.04 0.00 0.05 0.00 0.70 0.00 0.00 0.04 0.00 37 38 39 A A A Frequencies -- 1281.8619 1296.4190 1317.7373 Red. masses -- 1.4951 1.6536 1.2655 Frc consts -- 1.4474 1.6375 1.2947 IR Inten -- 3.3721 0.5879 0.2977 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.02 0.02 0.00 -0.11 -0.08 -0.01 -0.01 2 6 0.11 -0.02 0.02 -0.02 0.00 0.11 0.08 -0.01 0.01 3 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 4 1 -0.20 0.29 -0.16 0.11 0.24 -0.05 0.34 -0.26 0.09 5 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 6 1 -0.20 -0.29 -0.16 -0.11 0.24 0.05 -0.34 -0.26 -0.09 7 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.52 -0.33 -0.02 -0.13 8 1 -0.27 0.03 -0.08 0.04 -0.02 0.52 0.33 -0.02 0.13 9 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 10 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 -0.01 0.22 -0.15 11 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 -0.21 0.11 12 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 13 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 0.01 0.22 0.15 14 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 -0.21 -0.11 15 6 -0.03 0.03 0.00 0.01 0.02 0.01 0.02 0.03 0.00 16 1 -0.08 0.15 -0.07 0.05 -0.04 0.02 0.11 -0.13 0.05 17 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 18 1 -0.08 -0.15 -0.07 -0.05 -0.04 -0.02 -0.11 -0.13 -0.05 19 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 20 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1329.5082 1338.0710 1364.3396 Red. masses -- 1.3075 1.3151 1.6684 Frc consts -- 1.3617 1.3873 1.8297 IR Inten -- 0.7091 0.0056 0.3357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.01 0.04 0.01 -0.05 -0.08 0.06 -0.01 2 6 0.05 0.01 -0.01 -0.04 0.01 0.05 -0.08 -0.06 -0.01 3 6 0.01 -0.07 0.03 -0.01 0.03 -0.01 -0.01 -0.12 0.00 4 1 -0.12 0.43 -0.17 -0.07 -0.14 0.07 0.01 0.33 -0.19 5 6 -0.01 -0.07 -0.03 0.01 0.03 0.01 -0.01 0.12 0.00 6 1 0.12 0.43 0.17 0.07 -0.14 -0.07 0.01 -0.33 -0.19 7 1 -0.34 0.00 0.03 0.13 0.00 -0.36 0.46 -0.05 0.04 8 1 0.34 0.00 -0.03 -0.13 0.00 0.36 0.46 0.05 0.04 9 6 0.00 -0.02 0.03 0.00 -0.07 0.05 0.01 0.06 -0.02 10 1 0.01 0.16 -0.13 0.00 0.18 -0.17 0.01 -0.20 0.21 11 1 -0.02 0.05 -0.05 -0.03 0.36 -0.29 0.00 -0.11 0.09 12 6 0.00 -0.02 -0.03 0.00 -0.07 -0.05 0.01 -0.06 -0.02 13 1 -0.01 0.16 0.13 0.00 0.18 0.17 0.01 0.20 0.21 14 1 0.02 0.05 0.05 0.03 0.36 0.29 0.00 0.11 0.09 15 6 -0.02 0.04 -0.01 -0.03 0.02 -0.01 0.02 -0.01 0.01 16 1 0.13 -0.22 0.07 0.06 -0.14 0.04 0.03 -0.02 0.03 17 6 0.02 0.04 0.01 0.03 0.02 0.01 0.02 0.01 0.01 18 1 -0.13 -0.22 -0.07 -0.06 -0.14 -0.04 0.03 0.02 0.03 19 8 0.02 0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.01 20 8 -0.02 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 0.07 0.00 0.01 0.00 0.00 23 1 0.00 -0.12 0.00 0.00 0.05 0.00 0.02 0.00 0.04 43 44 45 A A A Frequencies -- 1369.8160 1386.2748 1386.8754 Red. masses -- 1.2566 1.4686 1.3196 Frc consts -- 1.3892 1.6628 1.4954 IR Inten -- 7.8227 0.1555 1.1447 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.07 0.00 0.06 0.01 0.00 0.08 2 6 0.03 -0.02 -0.02 -0.07 0.00 -0.06 0.01 0.00 0.09 3 6 -0.06 0.03 0.01 -0.06 -0.02 0.02 -0.03 -0.05 0.00 4 1 0.57 -0.10 0.06 0.54 0.15 -0.05 0.42 0.14 -0.09 5 6 -0.06 -0.03 0.01 0.06 -0.02 -0.02 -0.03 0.05 0.00 6 1 0.57 0.10 0.06 -0.53 0.14 0.05 0.43 -0.14 -0.09 7 1 -0.08 -0.03 0.22 0.12 0.01 0.18 0.08 -0.01 -0.43 8 1 -0.08 0.03 0.22 -0.12 0.01 -0.18 0.08 0.01 -0.43 9 6 -0.01 0.06 -0.02 0.01 0.00 0.02 0.00 -0.06 0.01 10 1 0.01 -0.11 0.08 0.01 -0.08 0.09 0.01 0.14 -0.19 11 1 0.02 -0.19 0.20 -0.02 0.10 -0.08 -0.03 0.10 -0.15 12 6 -0.01 -0.06 -0.02 -0.01 0.00 -0.02 0.00 0.06 0.01 13 1 0.01 0.11 0.08 -0.01 -0.09 -0.09 0.01 -0.14 -0.19 14 1 0.02 0.19 0.20 0.02 0.10 0.08 -0.03 -0.11 -0.15 15 6 0.00 0.01 0.00 -0.07 0.02 -0.03 -0.01 0.01 -0.01 16 1 -0.01 0.03 0.00 0.08 -0.22 0.04 -0.02 0.02 0.00 17 6 0.00 -0.01 0.00 0.07 0.02 0.03 -0.01 -0.01 -0.01 18 1 -0.01 -0.03 0.00 -0.08 -0.22 -0.04 -0.02 -0.02 0.00 19 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 20 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 -0.01 0.00 -0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 23 1 0.02 0.00 0.02 0.00 0.21 0.00 0.02 0.00 0.04 46 47 48 A A A Frequencies -- 1402.2012 1448.9943 1506.0260 Red. masses -- 1.5328 1.2765 1.0743 Frc consts -- 1.7756 1.5791 1.4356 IR Inten -- 0.7687 8.2000 1.1079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 2 6 0.02 0.05 0.01 0.02 0.00 0.01 0.00 0.00 -0.01 3 6 -0.05 -0.03 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 4 1 0.31 0.18 -0.07 -0.18 0.08 -0.02 -0.01 0.00 0.00 5 6 0.05 -0.03 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 6 1 -0.31 0.18 0.07 0.18 0.08 0.02 0.01 0.00 0.00 7 1 -0.06 0.05 -0.02 -0.05 0.00 0.01 0.00 -0.01 0.01 8 1 0.06 0.05 0.02 0.05 0.00 -0.01 0.00 -0.01 -0.01 9 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 10 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 0.32 11 1 0.00 0.15 -0.10 0.00 -0.01 0.01 0.32 0.24 0.28 12 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 13 1 0.01 0.16 0.11 0.00 -0.01 0.00 0.29 0.27 -0.32 14 1 0.00 0.15 0.10 0.00 -0.01 -0.01 -0.32 0.24 -0.28 15 6 0.09 -0.06 0.05 0.01 0.00 0.01 0.00 0.00 0.00 16 1 -0.21 0.45 -0.11 -0.01 0.02 0.00 0.01 -0.02 0.00 17 6 -0.09 -0.06 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.21 0.45 0.11 0.01 0.02 0.00 -0.01 -0.02 0.00 19 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 23 1 0.00 0.06 0.00 0.00 0.62 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1524.1851 1575.1370 1685.8507 Red. masses -- 1.0983 1.0936 5.7921 Frc consts -- 1.5033 1.5986 9.6989 IR Inten -- 6.5311 4.2166 1.1148 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 -0.01 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 4 1 0.03 0.00 -0.01 0.01 0.00 -0.01 -0.04 -0.03 0.00 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 6 1 0.03 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.03 0.00 7 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 0.13 8 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 0.13 9 6 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 -0.01 0.01 10 1 -0.29 0.26 0.31 0.05 -0.05 -0.04 0.03 -0.01 -0.06 11 1 0.32 0.24 0.27 -0.05 -0.03 -0.04 -0.04 0.00 -0.05 12 6 0.00 0.04 -0.05 0.00 -0.01 0.01 0.00 0.01 0.01 13 1 -0.29 -0.26 0.31 0.05 0.05 -0.04 0.03 0.01 -0.06 14 1 0.32 -0.24 0.27 -0.05 0.03 -0.04 -0.04 0.00 -0.05 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.07 0.00 0.05 0.00 0.00 0.00 22 1 -0.11 0.00 -0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 23 1 -0.02 0.00 -0.11 -0.13 0.00 -0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2968.1945 3054.1651 3062.9003 Red. masses -- 1.0693 1.0963 1.0615 Frc consts -- 5.5506 6.0253 5.8671 IR Inten -- 102.9606 88.7532 18.3123 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 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 4 1 0.00 -0.01 -0.01 0.00 -0.03 -0.08 0.00 0.05 0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 6 1 0.00 0.01 -0.01 0.00 0.03 -0.08 0.00 0.05 -0.12 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.40 0.16 0.19 11 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.39 0.17 0.25 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 13 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.40 0.16 -0.19 14 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.39 0.17 -0.25 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.08 0.00 -0.04 0.00 0.00 0.00 22 1 0.14 0.00 -0.97 -0.01 0.00 0.18 0.00 0.00 0.00 23 1 -0.19 0.00 0.07 -0.94 0.00 0.23 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3066.5554 3072.3922 3080.2312 Red. masses -- 1.0866 1.0623 1.0873 Frc consts -- 6.0202 5.9081 6.0778 IR Inten -- 1.7215 32.7589 74.2611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 2 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 4 1 0.01 0.25 0.63 0.00 -0.02 -0.05 0.01 0.25 0.61 5 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 6 1 -0.01 0.25 -0.63 0.00 0.02 -0.05 0.01 -0.25 0.61 7 1 0.00 -0.09 0.00 0.00 -0.19 0.00 0.00 0.21 -0.01 8 1 0.00 -0.09 0.00 0.00 0.19 0.00 0.00 -0.21 -0.01 9 6 0.00 0.01 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 10 1 -0.09 -0.03 -0.04 0.40 0.16 0.19 0.06 0.02 0.03 11 1 0.09 -0.04 -0.06 -0.38 0.16 0.24 -0.07 0.03 0.05 12 6 0.00 0.01 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 13 1 0.09 -0.03 0.04 0.40 -0.16 0.19 0.06 -0.02 0.03 14 1 -0.09 -0.04 0.06 -0.38 -0.16 0.24 -0.07 -0.03 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.03 0.00 -0.01 -0.11 0.00 0.03 58 59 60 A A A Frequencies -- 3093.4561 3097.1595 3099.4829 Red. masses -- 1.0862 1.0877 1.1067 Frc consts -- 6.1243 6.1471 6.2643 IR Inten -- 74.8102 1.7221 0.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.00 2 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 4 1 0.00 0.04 0.10 0.00 -0.09 -0.21 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 6 1 0.00 0.04 -0.10 0.00 0.09 -0.21 0.00 0.00 0.00 7 1 -0.02 0.69 -0.01 -0.02 0.64 -0.01 0.00 -0.02 0.00 8 1 0.02 0.69 0.01 -0.02 -0.64 -0.01 0.00 -0.02 0.00 9 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.07 0.00 0.00 10 1 0.07 0.03 0.04 0.10 0.04 0.05 0.42 0.18 0.21 11 1 -0.04 0.02 0.03 -0.09 0.04 0.06 0.38 -0.17 -0.26 12 6 0.00 0.00 0.01 0.00 0.01 -0.01 0.07 0.00 0.00 13 1 -0.07 0.03 -0.04 0.10 -0.04 0.05 -0.42 0.18 -0.21 14 1 0.04 0.02 -0.03 -0.09 -0.04 0.06 -0.38 -0.17 0.26 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 -0.03 -0.02 0.03 0.03 0.01 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 0.04 -0.03 0.02 0.03 -0.03 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3118.1203 3181.2994 3203.8305 Red. masses -- 1.1059 1.0857 1.1022 Frc consts -- 6.3349 6.4739 6.6656 IR Inten -- 39.7037 6.8554 29.0895 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 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.18 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 0.18 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 16 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.39 0.26 17 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 18 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.40 0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 896.899101527.387271666.91744 X 0.99994 0.00000 0.01127 Y 0.00000 1.00000 0.00000 Z -0.01127 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09657 0.05671 0.05196 Rotational constants (GHZ): 2.01220 1.18159 1.08268 Zero-point vibrational energy 524069.9 (Joules/Mol) 125.25571 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.24 229.45 339.92 358.60 503.22 (Kelvin) 527.82 571.10 703.39 839.81 892.78 918.32 1032.01 1069.24 1140.13 1144.84 1191.92 1199.03 1247.97 1366.76 1381.15 1389.86 1417.64 1435.50 1471.85 1475.77 1508.67 1529.38 1566.58 1601.81 1631.35 1654.51 1673.39 1706.91 1729.19 1744.89 1813.58 1844.31 1865.26 1895.93 1912.86 1925.18 1962.98 1970.86 1994.54 1995.40 2017.45 2084.78 2166.83 2192.96 2266.27 2425.56 4270.56 4394.26 4406.82 4412.08 4420.48 4431.76 4450.79 4456.12 4459.46 4486.27 4577.17 4609.59 Zero-point correction= 0.199608 (Hartree/Particle) Thermal correction to Energy= 0.207671 Thermal correction to Enthalpy= 0.208615 Thermal correction to Gibbs Free Energy= 0.166879 Sum of electronic and zero-point Energies= -500.402071 Sum of electronic and thermal Energies= -500.394008 Sum of electronic and thermal Enthalpies= -500.393064 Sum of electronic and thermal Free Energies= -500.434800 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.315 33.892 87.841 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.214 Vibrational 128.538 27.931 17.659 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.556 Vibration 3 0.655 1.785 1.831 Vibration 4 0.662 1.764 1.736 Vibration 5 0.727 1.576 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.763 1.477 0.974 Vibration 8 0.845 1.275 0.687 Vibration 9 0.941 1.067 0.479 Vibration 10 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.174245D-76 -76.758839 -176.743757 Total V=0 0.113273D+16 15.054127 34.663410 Vib (Bot) 0.436951D-90 -90.359568 -208.060594 Vib (Bot) 1 0.187430D+01 0.272840 0.628236 Vib (Bot) 2 0.126786D+01 0.103073 0.237334 Vib (Bot) 3 0.831353D+00 -0.080214 -0.184700 Vib (Bot) 4 0.783358D+00 -0.106040 -0.244165 Vib (Bot) 5 0.527596D+00 -0.277698 -0.639424 Vib (Bot) 6 0.497340D+00 -0.303347 -0.698482 Vib (Bot) 7 0.450035D+00 -0.346754 -0.798430 Vib (Bot) 8 0.339485D+00 -0.469180 -1.080326 Vib (Bot) 9 0.260098D+00 -0.584864 -1.346698 Vib (Bot) 10 0.235547D+00 -0.627922 -1.445845 Vib (V=0) 0.284052D+02 1.453398 3.346573 Vib (V=0) 1 0.243985D+01 0.387363 0.891935 Vib (V=0) 2 0.186289D+01 0.270188 0.622131 Vib (V=0) 3 0.147013D+01 0.167355 0.385349 Vib (V=0) 4 0.142933D+01 0.155132 0.357204 Vib (V=0) 5 0.122688D+01 0.088803 0.204476 Vib (V=0) 6 0.120523D+01 0.081069 0.186669 Vib (V=0) 7 0.117270D+01 0.069189 0.159313 Vib (V=0) 8 0.110436D+01 0.043110 0.099265 Vib (V=0) 9 0.106361D+01 0.026780 0.061664 Vib (V=0) 10 0.105270D+01 0.022307 0.051363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.540941D+06 5.733150 13.201065 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074136 0.000031707 -0.000025907 2 6 -0.000074078 -0.000030859 -0.000027401 3 6 0.000044160 -0.000086793 -0.000019369 4 1 0.000021073 0.000011332 0.000028198 5 6 0.000044260 0.000085771 -0.000020758 6 1 0.000021691 -0.000012383 0.000027590 7 1 0.000000950 -0.000014572 0.000004507 8 1 0.000001069 0.000014472 0.000004173 9 6 -0.000002174 -0.000055127 0.000023140 10 1 -0.000047399 0.000009223 -0.000010274 11 1 0.000011203 0.000010933 0.000018462 12 6 -0.000002788 0.000055262 0.000021320 13 1 -0.000047308 -0.000009425 -0.000009467 14 1 0.000011321 -0.000011275 0.000018740 15 6 0.000068065 -0.000044399 0.000039087 16 1 0.000002131 -0.000009245 -0.000004341 17 6 0.000068381 0.000044770 0.000039802 18 1 0.000002068 0.000009188 -0.000004354 19 8 -0.000062573 -0.000087464 -0.000087690 20 8 -0.000064845 0.000091475 -0.000084600 21 6 0.000231811 -0.000003055 0.000213642 22 1 -0.000063237 0.000000975 -0.000113352 23 1 -0.000089645 -0.000000511 -0.000031150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231811 RMS 0.000057881 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106660 RMS 0.000024975 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00346 0.00379 0.01037 0.01355 Eigenvalues --- 0.01957 0.02282 0.02426 0.02734 0.03415 Eigenvalues --- 0.03796 0.03985 0.04028 0.04253 0.04456 Eigenvalues --- 0.04537 0.04883 0.05622 0.06029 0.06484 Eigenvalues --- 0.06741 0.06797 0.07853 0.08192 0.08435 Eigenvalues --- 0.08587 0.08814 0.09471 0.09773 0.10094 Eigenvalues --- 0.10663 0.11025 0.11127 0.11417 0.12519 Eigenvalues --- 0.17337 0.17937 0.19543 0.19741 0.22067 Eigenvalues --- 0.22905 0.23660 0.24686 0.25445 0.26760 Eigenvalues --- 0.27026 0.29425 0.29930 0.31691 0.31838 Eigenvalues --- 0.33308 0.33349 0.33663 0.33810 0.33868 Eigenvalues --- 0.33910 0.34088 0.34333 0.34853 0.35897 Eigenvalues --- 0.35994 0.39302 0.53238 Angle between quadratic step and forces= 71.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054879 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93112 0.00005 0.00000 0.00021 0.00021 2.93134 R2 2.06621 -0.00001 0.00000 -0.00004 -0.00004 2.06617 R3 2.93648 0.00003 0.00000 0.00010 0.00010 2.93658 R4 2.86186 -0.00009 0.00000 -0.00031 -0.00031 2.86155 R5 2.93112 0.00005 0.00000 0.00021 0.00021 2.93134 R6 2.06621 -0.00001 0.00000 -0.00004 -0.00004 2.06617 R7 2.93647 0.00003 0.00000 0.00011 0.00011 2.93658 R8 2.86187 -0.00009 0.00000 -0.00032 -0.00032 2.86155 R9 2.06780 -0.00003 0.00000 -0.00011 -0.00011 2.06769 R10 2.93767 0.00008 0.00000 0.00040 0.00040 2.93807 R11 2.69892 -0.00004 0.00000 -0.00016 -0.00016 2.69876 R12 2.06780 -0.00003 0.00000 -0.00011 -0.00011 2.06769 R13 2.69891 -0.00004 0.00000 -0.00015 -0.00015 2.69876 R14 2.06750 -0.00004 0.00000 -0.00009 -0.00009 2.06741 R15 2.06671 0.00000 0.00000 0.00002 0.00002 2.06673 R16 2.93709 -0.00002 0.00000 -0.00025 -0.00025 2.93684 R17 2.06750 -0.00004 0.00000 -0.00008 -0.00008 2.06741 R18 2.06670 0.00000 0.00000 0.00002 0.00002 2.06673 R19 2.05241 0.00001 0.00000 0.00002 0.00002 2.05242 R20 2.53086 0.00001 0.00000 0.00006 0.00006 2.53091 R21 2.05241 0.00001 0.00000 0.00002 0.00002 2.05242 R22 2.66986 0.00009 0.00000 0.00040 0.00040 2.67026 R23 2.66984 0.00009 0.00000 0.00042 0.00042 2.67026 R24 2.08451 -0.00011 0.00000 -0.00043 -0.00043 2.08407 R25 2.07335 -0.00008 0.00000 -0.00037 -0.00037 2.07299 A1 1.91861 -0.00002 0.00000 -0.00006 -0.00006 1.91856 A2 1.89877 0.00004 0.00000 0.00034 0.00034 1.89911 A3 1.85675 0.00000 0.00000 -0.00013 -0.00013 1.85663 A4 1.93313 0.00000 0.00000 -0.00013 -0.00013 1.93300 A5 1.96731 0.00000 0.00000 0.00003 0.00003 1.96734 A6 1.88657 -0.00002 0.00000 -0.00005 -0.00005 1.88652 A7 1.91861 -0.00002 0.00000 -0.00005 -0.00005 1.91856 A8 1.89879 0.00004 0.00000 0.00032 0.00032 1.89911 A9 1.85674 0.00000 0.00000 -0.00011 -0.00011 1.85663 A10 1.93313 0.00000 0.00000 -0.00013 -0.00013 1.93300 A11 1.96731 0.00000 0.00000 0.00004 0.00004 1.96734 A12 1.88657 -0.00002 0.00000 -0.00005 -0.00005 1.88652 A13 1.90967 0.00001 0.00000 -0.00005 -0.00005 1.90962 A14 1.91142 -0.00002 0.00000 -0.00014 -0.00014 1.91129 A15 1.98716 0.00001 0.00000 0.00047 0.00047 1.98763 A16 1.95201 0.00001 0.00000 -0.00002 -0.00002 1.95199 A17 1.87197 -0.00002 0.00000 -0.00024 -0.00024 1.87174 A18 1.83124 0.00002 0.00000 -0.00002 -0.00002 1.83122 A19 1.91142 -0.00002 0.00000 -0.00014 -0.00014 1.91129 A20 1.90965 0.00001 0.00000 -0.00003 -0.00003 1.90962 A21 1.98720 0.00001 0.00000 0.00043 0.00043 1.98763 A22 1.95202 0.00000 0.00000 -0.00003 -0.00003 1.95199 A23 1.83123 0.00002 0.00000 -0.00001 -0.00001 1.83122 A24 1.87196 -0.00002 0.00000 -0.00022 -0.00022 1.87174 A25 1.90150 -0.00001 0.00000 -0.00006 -0.00006 1.90144 A26 1.90252 0.00001 0.00000 0.00002 0.00002 1.90254 A27 1.91088 0.00000 0.00000 -0.00001 -0.00001 1.91088 A28 1.86713 -0.00001 0.00000 -0.00032 -0.00032 1.86682 A29 1.94417 0.00002 0.00000 0.00024 0.00024 1.94441 A30 1.93659 0.00000 0.00000 0.00011 0.00011 1.93670 A31 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A32 1.90149 -0.00001 0.00000 -0.00005 -0.00005 1.90144 A33 1.90252 0.00001 0.00000 0.00002 0.00002 1.90254 A34 1.94417 0.00002 0.00000 0.00024 0.00024 1.94441 A35 1.93659 0.00000 0.00000 0.00011 0.00011 1.93670 A36 1.86714 -0.00001 0.00000 -0.00033 -0.00033 1.86682 A37 2.12468 -0.00001 0.00000 -0.00003 -0.00003 2.12465 A38 1.99680 0.00001 0.00000 0.00000 0.00000 1.99680 A39 2.16159 0.00000 0.00000 0.00003 0.00003 2.16162 A40 1.99680 0.00001 0.00000 0.00000 0.00000 1.99680 A41 2.12468 -0.00001 0.00000 -0.00002 -0.00002 2.12465 A42 2.16160 0.00000 0.00000 0.00003 0.00003 2.16162 A43 1.90430 -0.00001 0.00000 -0.00030 -0.00030 1.90400 A44 1.90430 -0.00001 0.00000 -0.00030 -0.00030 1.90400 A45 1.88989 0.00000 0.00000 -0.00028 -0.00028 1.88961 A46 1.92868 -0.00002 0.00000 -0.00013 -0.00013 1.92855 A47 1.90443 -0.00001 0.00000 -0.00018 -0.00018 1.90425 A48 1.92871 -0.00002 0.00000 -0.00016 -0.00016 1.92855 A49 1.90442 -0.00001 0.00000 -0.00017 -0.00017 1.90425 A50 1.90735 0.00006 0.00000 0.00092 0.00092 1.90827 D1 0.96465 0.00000 0.00000 0.00026 0.00026 0.96491 D2 3.11000 0.00000 0.00000 0.00012 0.00012 3.11011 D3 -1.12949 0.00001 0.00000 0.00029 0.00029 -1.12921 D4 3.08420 0.00001 0.00000 0.00028 0.00028 3.08448 D5 -1.05364 0.00001 0.00000 0.00014 0.00014 -1.05350 D6 0.99006 0.00002 0.00000 0.00031 0.00031 0.99037 D7 -1.17041 0.00001 0.00000 0.00033 0.00033 -1.17007 D8 0.97494 0.00000 0.00000 0.00019 0.00019 0.97513 D9 3.01864 0.00002 0.00000 0.00036 0.00036 3.01899 D10 1.05328 0.00000 0.00000 -0.00003 -0.00003 1.05324 D11 -1.07678 -0.00001 0.00000 -0.00030 -0.00030 -1.07707 D12 -3.10854 0.00001 0.00000 0.00011 0.00011 -3.10843 D13 -3.11925 0.00001 0.00000 0.00004 0.00004 -3.11921 D14 1.03388 0.00000 0.00000 -0.00023 -0.00023 1.03366 D15 -0.99788 0.00001 0.00000 0.00018 0.00018 -0.99770 D16 -0.95606 0.00000 0.00000 -0.00003 -0.00003 -0.95610 D17 -3.08612 -0.00002 0.00000 -0.00030 -0.00030 -3.08641 D18 1.16531 0.00000 0.00000 0.00011 0.00011 1.16542 D19 2.12795 -0.00002 0.00000 -0.00045 -0.00045 2.12750 D20 -1.02884 -0.00003 0.00000 -0.00026 -0.00026 -1.02909 D21 0.02399 0.00000 0.00000 -0.00031 -0.00031 0.02368 D22 -3.13279 0.00000 0.00000 -0.00012 -0.00012 -3.13292 D23 -2.11848 0.00001 0.00000 -0.00015 -0.00015 -2.11862 D24 1.00792 0.00001 0.00000 0.00004 0.00004 1.00797 D25 -3.11004 0.00000 0.00000 -0.00007 -0.00007 -3.11011 D26 -0.96470 0.00000 0.00000 -0.00021 -0.00021 -0.96491 D27 1.12944 -0.00001 0.00000 -0.00023 -0.00023 1.12921 D28 1.05358 -0.00001 0.00000 -0.00008 -0.00008 1.05350 D29 -3.08427 -0.00001 0.00000 -0.00022 -0.00022 -3.08448 D30 -0.99013 -0.00002 0.00000 -0.00024 -0.00024 -0.99037 D31 -0.97500 0.00000 0.00000 -0.00013 -0.00013 -0.97513 D32 1.17034 -0.00001 0.00000 -0.00027 -0.00027 1.17007 D33 -3.01871 -0.00002 0.00000 -0.00028 -0.00028 -3.01899 D34 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08460,-0.00023181,0.00000306,-0.00021364,0.00006324,-0.00000098,0.0001 1335,0.00008965,0.00000051,0.00003115|||@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 17 minutes 14.0 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 15:49:46 2017.