Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4156. 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 21-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM! .chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.12693 0.71 -0.37984 C -1.08102 -0.73429 0.07994 C 0.29216 -1.23504 -0.37312 C 1.42157 -0.69771 0.44735 C 1.32521 0.58979 0.69351 C 0.16369 1.38005 0.03476 H 0.28793 -2.30496 -0.36081 H -1.17413 -0.85146 1.13942 H -1.8813 -1.2609 -0.39666 H -1.17153 0.71855 -1.44888 H -1.98214 1.21832 0.01402 H 2.2448 -1.29656 0.77686 H 2.02477 1.07861 1.33894 H 0.34529 2.39254 -0.25982 C 0.61517 0.83661 -1.45271 H -0.06161 1.28931 -2.14693 C 0.5906 -0.57447 -1.66606 H -0.13268 -0.83645 -2.40979 C 2.00697 -0.95229 -2.12647 C 2.07104 1.23073 -1.77773 O 2.45681 2.42722 -1.83404 O 2.31439 -2.09761 -2.54754 O 2.94436 0.12197 -2.01874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5164 estimate D2E/DX2 ! ! R2 R(1,6) 1.5121 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(1,11) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.5302 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,9) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.4958 estimate D2E/DX2 ! ! R9 R(3,7) 1.07 estimate D2E/DX2 ! ! R10 R(3,17) 1.4823 estimate D2E/DX2 ! ! R11 R(4,5) 1.3144 estimate D2E/DX2 ! ! R12 R(4,12) 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.5516 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,14) 1.07 estimate D2E/DX2 ! ! R16 R(6,15) 1.6467 estimate D2E/DX2 ! ! R17 R(15,16) 1.07 estimate D2E/DX2 ! ! R18 R(15,17) 1.4273 estimate D2E/DX2 ! ! R19 R(15,20) 1.5429 estimate D2E/DX2 ! ! R20 R(17,18) 1.07 estimate D2E/DX2 ! ! R21 R(17,19) 1.5365 estimate D2E/DX2 ! ! R22 R(19,22) 1.2584 estimate D2E/DX2 ! ! R23 R(19,23) 1.4298 estimate D2E/DX2 ! ! R24 R(20,21) 1.2584 estimate D2E/DX2 ! ! R25 R(20,23) 1.4318 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.2442 estimate D2E/DX2 ! ! A2 A(2,1,10) 108.1679 estimate D2E/DX2 ! ! A3 A(2,1,11) 111.4118 estimate D2E/DX2 ! ! A4 A(6,1,10) 107.8163 estimate D2E/DX2 ! ! A5 A(6,1,11) 111.7615 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.3083 estimate D2E/DX2 ! ! A7 A(1,2,3) 104.4223 estimate D2E/DX2 ! ! A8 A(1,2,8) 113.6962 estimate D2E/DX2 ! ! A9 A(1,2,9) 108.1227 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.5981 estimate D2E/DX2 ! ! A11 A(3,2,9) 112.224 estimate D2E/DX2 ! ! A12 A(8,2,9) 108.7878 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.4283 estimate D2E/DX2 ! ! A14 A(2,3,7) 108.6784 estimate D2E/DX2 ! ! A15 A(2,3,17) 107.044 estimate D2E/DX2 ! ! A16 A(4,3,7) 110.8461 estimate D2E/DX2 ! ! A17 A(4,3,17) 99.5754 estimate D2E/DX2 ! ! A18 A(7,3,17) 117.1583 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.5312 estimate D2E/DX2 ! ! A20 A(3,4,12) 123.2838 estimate D2E/DX2 ! ! A21 A(5,4,12) 123.159 estimate D2E/DX2 ! ! A22 A(4,5,6) 118.3114 estimate D2E/DX2 ! ! A23 A(4,5,13) 120.8332 estimate D2E/DX2 ! ! A24 A(6,5,13) 120.8531 estimate D2E/DX2 ! ! A25 A(1,6,5) 121.9813 estimate D2E/DX2 ! ! A26 A(1,6,14) 119.2535 estimate D2E/DX2 ! ! A27 A(1,6,15) 80.7996 estimate D2E/DX2 ! ! A28 A(5,6,14) 118.1486 estimate D2E/DX2 ! ! A29 A(5,6,15) 90.5834 estimate D2E/DX2 ! ! A30 A(14,6,15) 90.9774 estimate D2E/DX2 ! ! A31 A(6,15,16) 105.844 estimate D2E/DX2 ! ! A32 A(6,15,17) 117.1645 estimate D2E/DX2 ! ! A33 A(6,15,20) 111.3886 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.0832 estimate D2E/DX2 ! ! A35 A(16,15,20) 110.6148 estimate D2E/DX2 ! ! A36 A(17,15,20) 103.7267 estimate D2E/DX2 ! ! A37 A(3,17,15) 108.2801 estimate D2E/DX2 ! ! A38 A(3,17,18) 111.1667 estimate D2E/DX2 ! ! A39 A(3,17,19) 109.7182 estimate D2E/DX2 ! ! A40 A(15,17,18) 110.9516 estimate D2E/DX2 ! ! A41 A(15,17,19) 105.7844 estimate D2E/DX2 ! ! A42 A(18,17,19) 110.7706 estimate D2E/DX2 ! ! A43 A(17,19,22) 123.3164 estimate D2E/DX2 ! ! A44 A(17,19,23) 113.3921 estimate D2E/DX2 ! ! A45 A(22,19,23) 123.2894 estimate D2E/DX2 ! ! A46 A(15,20,21) 122.7904 estimate D2E/DX2 ! ! A47 A(15,20,23) 114.4052 estimate D2E/DX2 ! ! A48 A(21,20,23) 122.8032 estimate D2E/DX2 ! ! A49 A(19,23,20) 101.222 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -47.8124 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 71.6 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -167.4881 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 68.7542 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -171.8333 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -50.9214 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -171.0813 estimate D2E/DX2 ! ! D8 D(11,1,2,8) -51.6689 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 69.243 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 5.1856 estimate D2E/DX2 ! ! D11 D(2,1,6,14) 176.0142 estimate D2E/DX2 ! ! D12 D(2,1,6,15) 90.0808 estimate D2E/DX2 ! ! D13 D(10,1,6,5) -111.6083 estimate D2E/DX2 ! ! D14 D(10,1,6,14) 59.2203 estimate D2E/DX2 ! ! D15 D(10,1,6,15) -26.7131 estimate D2E/DX2 ! ! D16 D(11,1,6,5) 128.2428 estimate D2E/DX2 ! ! D17 D(11,1,6,14) -60.9286 estimate D2E/DX2 ! ! D18 D(11,1,6,15) -146.862 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 73.5267 estimate D2E/DX2 ! ! D20 D(1,2,3,7) -162.7016 estimate D2E/DX2 ! ! D21 D(1,2,3,17) -35.2853 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -48.6172 estimate D2E/DX2 ! ! D23 D(8,2,3,7) 75.1546 estimate D2E/DX2 ! ! D24 D(8,2,3,17) -157.4291 estimate D2E/DX2 ! ! D25 D(9,2,3,4) -169.5998 estimate D2E/DX2 ! ! D26 D(9,2,3,7) -45.828 estimate D2E/DX2 ! ! D27 D(9,2,3,17) 81.5882 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -44.4515 estimate D2E/DX2 ! ! D29 D(2,3,4,12) 137.3512 estimate D2E/DX2 ! ! D30 D(7,3,4,5) -167.0319 estimate D2E/DX2 ! ! D31 D(7,3,4,12) 14.7707 estimate D2E/DX2 ! ! D32 D(17,3,4,5) 68.9427 estimate D2E/DX2 ! ! D33 D(17,3,4,12) -109.2547 estimate D2E/DX2 ! ! D34 D(2,3,17,15) 60.7018 estimate D2E/DX2 ! ! D35 D(2,3,17,18) -61.4209 estimate D2E/DX2 ! ! D36 D(2,3,17,19) 175.708 estimate D2E/DX2 ! ! D37 D(4,3,17,15) -57.5572 estimate D2E/DX2 ! ! D38 D(4,3,17,18) -179.68 estimate D2E/DX2 ! ! D39 D(4,3,17,19) 57.4489 estimate D2E/DX2 ! ! D40 D(7,3,17,15) -177.0391 estimate D2E/DX2 ! ! D41 D(7,3,17,18) 60.8381 estimate D2E/DX2 ! ! D42 D(7,3,17,19) -62.0329 estimate D2E/DX2 ! ! D43 D(3,4,5,6) -4.6782 estimate D2E/DX2 ! ! D44 D(3,4,5,13) 174.7704 estimate D2E/DX2 ! ! D45 D(12,4,5,6) 173.5217 estimate D2E/DX2 ! ! D46 D(12,4,5,13) -7.0297 estimate D2E/DX2 ! ! D47 D(4,5,6,1) 25.498 estimate D2E/DX2 ! ! D48 D(4,5,6,14) -145.4277 estimate D2E/DX2 ! ! D49 D(4,5,6,15) -54.0069 estimate D2E/DX2 ! ! D50 D(13,5,6,1) -153.9504 estimate D2E/DX2 ! ! D51 D(13,5,6,14) 35.1238 estimate D2E/DX2 ! ! D52 D(13,5,6,15) 126.5446 estimate D2E/DX2 ! ! D53 D(1,6,15,16) 59.1747 estimate D2E/DX2 ! ! D54 D(1,6,15,17) -61.3752 estimate D2E/DX2 ! ! D55 D(1,6,15,20) 179.4538 estimate D2E/DX2 ! ! D56 D(5,6,15,16) -178.4866 estimate D2E/DX2 ! ! D57 D(5,6,15,17) 60.9635 estimate D2E/DX2 ! ! D58 D(5,6,15,20) -58.2075 estimate D2E/DX2 ! ! D59 D(14,6,15,16) -60.3207 estimate D2E/DX2 ! ! D60 D(14,6,15,17) 179.1294 estimate D2E/DX2 ! ! D61 D(14,6,15,20) 59.9585 estimate D2E/DX2 ! ! D62 D(6,15,17,3) -6.5731 estimate D2E/DX2 ! ! D63 D(6,15,17,18) 115.6813 estimate D2E/DX2 ! ! D64 D(6,15,17,19) -124.1299 estimate D2E/DX2 ! ! D65 D(16,15,17,3) -125.9378 estimate D2E/DX2 ! ! D66 D(16,15,17,18) -3.6834 estimate D2E/DX2 ! ! D67 D(16,15,17,19) 116.5054 estimate D2E/DX2 ! ! D68 D(20,15,17,3) 116.6089 estimate D2E/DX2 ! ! D69 D(20,15,17,18) -121.1368 estimate D2E/DX2 ! ! D70 D(20,15,17,19) -0.948 estimate D2E/DX2 ! ! D71 D(6,15,20,21) -60.3854 estimate D2E/DX2 ! ! D72 D(6,15,20,23) 120.0128 estimate D2E/DX2 ! ! D73 D(16,15,20,21) 57.0407 estimate D2E/DX2 ! ! D74 D(16,15,20,23) -122.561 estimate D2E/DX2 ! ! D75 D(17,15,20,21) 172.7159 estimate D2E/DX2 ! ! D76 D(17,15,20,23) -6.8859 estimate D2E/DX2 ! ! D77 D(3,17,19,22) 71.4805 estimate D2E/DX2 ! ! D78 D(3,17,19,23) -108.0119 estimate D2E/DX2 ! ! D79 D(15,17,19,22) -171.9315 estimate D2E/DX2 ! ! D80 D(15,17,19,23) 8.576 estimate D2E/DX2 ! ! D81 D(18,17,19,22) -51.6244 estimate D2E/DX2 ! ! D82 D(18,17,19,23) 128.8831 estimate D2E/DX2 ! ! D83 D(17,19,23,20) -12.0678 estimate D2E/DX2 ! ! D84 D(22,19,23,20) 168.4396 estimate D2E/DX2 ! ! D85 D(15,20,23,19) 11.5689 estimate D2E/DX2 ! ! D86 D(21,20,23,19) -168.0329 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.126932 0.709997 -0.379840 2 6 0 -1.081022 -0.734293 0.079942 3 6 0 0.292158 -1.235038 -0.373124 4 6 0 1.421571 -0.697714 0.447354 5 6 0 1.325212 0.589793 0.693511 6 6 0 0.163690 1.380045 0.034758 7 1 0 0.287932 -2.304958 -0.360809 8 1 0 -1.174135 -0.851461 1.139423 9 1 0 -1.881297 -1.260898 -0.396658 10 1 0 -1.171527 0.718545 -1.448877 11 1 0 -1.982142 1.218322 0.014016 12 1 0 2.244804 -1.296559 0.776859 13 1 0 2.024767 1.078608 1.338943 14 1 0 0.345294 2.392539 -0.259821 15 6 0 0.615171 0.836612 -1.452711 16 1 0 -0.061611 1.289305 -2.146926 17 6 0 0.590602 -0.574472 -1.666055 18 1 0 -0.132677 -0.836448 -2.409787 19 6 0 2.006968 -0.952292 -2.126467 20 6 0 2.071036 1.230732 -1.777733 21 8 0 2.456809 2.427218 -1.834038 22 8 0 2.314388 -2.097613 -2.547542 23 8 0 2.944362 0.121973 -2.018738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516404 0.000000 3 C 2.407701 1.530241 0.000000 4 C 3.026677 2.529685 1.495820 0.000000 5 C 2.679467 2.814184 2.352640 1.314364 0.000000 6 C 1.512138 2.453931 2.649817 2.463653 1.551641 7 H 3.330489 2.129621 1.070000 2.126382 3.250711 8 H 2.179116 1.070000 2.141248 2.690778 2.919381 9 H 2.110398 1.070000 2.173736 3.455209 3.859433 10 H 1.070000 2.110975 2.667602 3.510789 3.292432 11 H 1.070000 2.151527 3.367683 3.929916 3.434436 12 H 4.090577 3.444264 2.266952 1.070000 2.100219 13 H 3.608781 3.810199 3.359474 2.077040 1.070000 14 H 2.238928 3.453534 3.629735 3.347855 2.262515 15 C 2.049880 2.773777 2.358300 2.571903 2.274059 16 H 2.143151 3.176962 3.105452 3.588644 3.237387 17 C 2.500826 2.422473 1.482257 2.274247 2.731798 18 H 2.738744 2.666185 2.118337 3.255486 3.713497 19 C 3.954142 3.801505 2.468750 2.651802 3.285588 20 C 3.528777 4.153041 3.349232 3.015249 2.659719 21 O 4.231635 5.116123 4.498011 4.005205 3.323424 22 O 4.942094 4.504567 3.092175 3.424360 4.324933 23 O 4.428001 4.619671 3.403485 3.012041 3.193242 6 7 8 9 10 6 C 0.000000 7 H 3.708256 0.000000 8 H 2.826603 2.549703 0.000000 9 H 3.367888 2.407675 1.739903 0.000000 10 H 2.102750 3.529233 3.027247 2.351411 0.000000 11 H 2.152017 4.207996 2.490667 2.515026 1.745545 12 H 3.470729 2.478004 3.466800 4.289886 4.548171 13 H 2.292460 4.165846 3.741383 4.872672 4.256510 14 H 1.070000 4.698933 3.845788 4.280658 2.552813 15 C 1.646730 3.341975 3.573565 3.427411 1.790599 16 H 2.195162 4.028787 4.076847 3.588625 1.430019 17 C 2.625863 2.188575 3.325918 2.862312 2.196397 18 H 3.313076 2.555728 3.698885 2.700095 2.102513 19 C 3.675373 2.811110 4.560221 4.266858 3.654265 20 C 2.635411 4.205739 4.834922 4.872014 3.299197 21 O 3.138051 5.409984 5.724942 5.872599 4.028987 22 O 4.836102 2.988532 5.226509 4.788545 4.614046 23 O 3.678550 3.961735 5.280490 5.275458 4.197759 11 12 13 14 15 11 H 0.000000 12 H 4.977311 0.000000 13 H 4.222590 2.450668 0.000000 14 H 2.621208 4.276948 2.665162 0.000000 15 C 3.007162 3.489570 3.136694 1.979073 0.000000 16 H 2.891910 4.533736 4.068003 2.223479 1.070000 17 C 3.557493 3.037371 3.717461 3.292541 1.427333 18 H 3.676604 4.002353 4.730220 3.908602 2.067463 19 C 5.020580 2.933323 4.016707 4.175335 2.364577 20 C 4.431565 3.597685 3.120730 2.575275 1.542891 21 O 4.957924 4.552828 3.474654 2.633981 2.463142 22 O 6.001431 3.420259 5.027626 5.410403 3.563098 23 O 5.441002 3.212005 3.610378 3.873553 2.501244 16 17 18 19 20 16 H 0.000000 17 C 2.032310 0.000000 18 H 2.143123 1.070000 0.000000 19 C 3.050278 1.536496 2.161428 0.000000 20 C 2.165160 2.337289 3.086920 2.211632 0.000000 21 O 2.781219 3.538516 4.205763 3.421837 1.258400 22 O 4.156571 2.463416 2.756382 1.258400 3.424866 23 O 3.227223 2.479840 3.246484 1.429811 1.431827 21 22 23 21 O 0.000000 22 O 4.582954 0.000000 23 O 2.363468 2.367078 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.134349 0.534943 -0.805384 2 6 0 -2.357878 -0.847671 -0.224097 3 6 0 -0.971872 -1.290578 0.249673 4 6 0 -0.516142 -0.591415 1.491026 5 6 0 -0.737832 0.704021 1.475120 6 6 0 -1.314296 1.336114 0.180617 7 1 0 -0.980906 -2.351100 0.391480 8 1 0 -3.040498 -0.862578 0.599741 9 1 0 -2.740564 -1.477108 -1.000152 10 1 0 -1.559029 0.431071 -1.701552 11 1 0 -3.061748 1.017093 -1.034214 12 1 0 -0.028880 -1.091879 2.301588 13 1 0 -0.534319 1.305852 2.336097 14 1 0 -0.998171 2.323790 -0.082939 15 6 0 -0.091933 0.678086 -0.705129 16 1 0 -0.250152 1.007011 -1.710950 17 6 0 0.011987 -0.745419 -0.715682 18 1 0 -0.155028 -1.133964 -1.698555 19 6 0 1.437440 -1.063972 -0.238789 20 6 0 1.287346 1.142074 -0.192473 21 8 0 1.634247 2.351494 -0.169332 22 8 0 1.932121 -2.220806 -0.263207 23 8 0 2.142941 0.081151 0.246308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2857884 0.9825985 0.7148182 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 481.7739888666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.349756418612E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0007 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.65553 -1.47066 -1.42152 -1.36193 -1.24936 Alpha occ. eigenvalues -- -1.21593 -1.21039 -0.94643 -0.90982 -0.87998 Alpha occ. eigenvalues -- -0.83910 -0.82465 -0.71151 -0.68787 -0.66196 Alpha occ. eigenvalues -- -0.65026 -0.63440 -0.60912 -0.57673 -0.56281 Alpha occ. eigenvalues -- -0.55956 -0.54698 -0.54048 -0.53070 -0.51830 Alpha occ. eigenvalues -- -0.50384 -0.47517 -0.46320 -0.45791 -0.44794 Alpha occ. eigenvalues -- -0.43109 -0.42641 -0.40953 -0.39012 Alpha virt. eigenvalues -- 0.00115 0.01450 0.02088 0.04111 0.05857 Alpha virt. eigenvalues -- 0.07136 0.09102 0.10416 0.10725 0.11189 Alpha virt. eigenvalues -- 0.11691 0.12371 0.12979 0.13195 0.13706 Alpha virt. eigenvalues -- 0.14370 0.14530 0.14814 0.15674 0.16051 Alpha virt. eigenvalues -- 0.16242 0.16725 0.17022 0.17369 0.18251 Alpha virt. eigenvalues -- 0.19011 0.20879 0.21242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151265 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149516 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.074503 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.191146 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138785 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.038803 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.875231 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.893989 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.906685 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.905115 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.905467 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842018 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852190 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847954 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.197626 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.869617 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.127659 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863159 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.710084 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.726116 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.275989 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.268152 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.188929 Mulliken charges: 1 1 C -0.151265 2 C -0.149516 3 C -0.074503 4 C -0.191146 5 C -0.138785 6 C -0.038803 7 H 0.124769 8 H 0.106011 9 H 0.093315 10 H 0.094885 11 H 0.094533 12 H 0.157982 13 H 0.147810 14 H 0.152046 15 C -0.197626 16 H 0.130383 17 C -0.127659 18 H 0.136841 19 C 0.289916 20 C 0.273884 21 O -0.275989 22 O -0.268152 23 O -0.188929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038152 2 C 0.049810 3 C 0.050266 4 C -0.033164 5 C 0.009024 6 C 0.113242 15 C -0.067243 17 C 0.009181 19 C 0.289916 20 C 0.273884 21 O -0.275989 22 O -0.268152 23 O -0.188929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5479 Y= -0.2899 Z= -1.1142 Tot= 4.6913 N-N= 4.817739888666D+02 E-N=-8.643794617034D+02 KE=-4.753623266481D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047451439 -0.004501903 0.109790903 2 6 0.022858342 0.014858398 -0.012550759 3 6 0.000104824 -0.021078802 0.033927080 4 6 -0.018389046 -0.026024268 0.022992007 5 6 -0.046683458 0.059633732 0.035877237 6 6 0.076717176 -0.074384180 -0.072882690 7 1 0.001920299 -0.036241973 -0.006258747 8 1 -0.003534970 -0.000541522 0.034887503 9 1 -0.024314351 -0.022340527 -0.016318561 10 1 -0.053968367 0.001349706 -0.032304694 11 1 -0.029309814 0.016637209 0.014778010 12 1 0.011189426 -0.016307630 0.004339545 13 1 0.010265156 0.019207380 0.007924881 14 1 -0.006578499 0.041401446 0.029811704 15 6 0.107512008 0.095930659 -0.032421651 16 1 0.000116929 0.039159882 -0.045476764 17 6 0.039729125 -0.073929612 -0.039440112 18 1 -0.021929524 -0.018515931 -0.032286993 19 6 0.023032585 -0.070227986 -0.024318221 20 6 0.021157753 0.075179869 0.002578919 21 8 -0.003422693 -0.080305050 -0.000725019 22 8 0.000739362 0.078908001 0.023896012 23 8 -0.059760822 0.002133105 -0.005819590 ------------------------------------------------------------------- Cartesian Forces: Max 0.109790903 RMS 0.041681455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111787898 RMS 0.025341368 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 --- 0.00473 0.00520 0.00810 0.00819 0.01078 Eigenvalues --- 0.01117 0.01559 0.01892 0.02118 0.02491 Eigenvalues --- 0.03193 0.03428 0.04105 0.04375 0.04868 Eigenvalues --- 0.05136 0.05327 0.05574 0.05785 0.05928 Eigenvalues --- 0.06089 0.06736 0.06975 0.07169 0.07570 Eigenvalues --- 0.07700 0.08548 0.09174 0.10886 0.11969 Eigenvalues --- 0.14338 0.15641 0.15995 0.16000 0.18247 Eigenvalues --- 0.19394 0.22815 0.24999 0.24999 0.25368 Eigenvalues --- 0.26132 0.27013 0.27544 0.28467 0.29307 Eigenvalues --- 0.30575 0.31358 0.34740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39210 0.39540 Eigenvalues --- 0.56609 0.80209 0.80209 RFO step: Lambda=-2.23640451D-01 EMin= 4.73419129D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.06207636 RMS(Int)= 0.00160845 Iteration 2 RMS(Cart)= 0.00171883 RMS(Int)= 0.00051185 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00051184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86559 0.02955 0.00000 0.02143 0.02114 2.88673 R2 2.85753 0.07265 0.00000 0.07009 0.07017 2.92770 R3 2.02201 0.03454 0.00000 0.03124 0.03124 2.05324 R4 2.02201 0.03677 0.00000 0.03326 0.03326 2.05527 R5 2.89174 0.04783 0.00000 0.04835 0.04748 2.93922 R6 2.02201 0.03491 0.00000 0.03158 0.03158 2.05358 R7 2.02201 0.03645 0.00000 0.03297 0.03297 2.05498 R8 2.82669 0.00980 0.00000 0.01248 0.01260 2.83929 R9 2.02201 0.03616 0.00000 0.03271 0.03271 2.05471 R10 2.80106 0.08245 0.00000 0.08746 0.08726 2.88832 R11 2.48379 0.04426 0.00000 0.02911 0.02923 2.51301 R12 2.02201 0.01907 0.00000 0.01725 0.01725 2.03926 R13 2.93218 -0.02474 0.00000 -0.02820 -0.02823 2.90394 R14 2.02201 0.02027 0.00000 0.01833 0.01833 2.04034 R15 2.02201 0.02985 0.00000 0.02700 0.02700 2.04901 R16 3.11187 0.08577 0.00000 0.10140 0.10198 3.21385 R17 2.02201 0.04600 0.00000 0.04161 0.04161 2.06361 R18 2.69727 0.11179 0.00000 0.10444 0.10471 2.80198 R19 2.91564 -0.01346 0.00000 -0.01389 -0.01406 2.90158 R20 2.02201 0.04180 0.00000 0.03781 0.03781 2.05981 R21 2.90356 -0.00455 0.00000 -0.00196 -0.00190 2.90165 R22 2.37803 -0.07963 0.00000 -0.04185 -0.04185 2.33618 R23 2.70195 -0.02019 0.00000 -0.02047 -0.02022 2.68173 R24 2.37803 -0.07737 0.00000 -0.04066 -0.04066 2.33737 R25 2.70576 -0.02123 0.00000 -0.02289 -0.02279 2.68297 A1 1.88922 -0.02015 0.00000 -0.02537 -0.02535 1.86387 A2 1.88789 -0.01249 0.00000 -0.02348 -0.02268 1.86521 A3 1.94450 0.01609 0.00000 0.02340 0.02319 1.96769 A4 1.88175 0.02218 0.00000 0.03492 0.03442 1.91617 A5 1.95061 0.00930 0.00000 0.01562 0.01582 1.96642 A6 1.90779 -0.01531 0.00000 -0.02574 -0.02594 1.88185 A7 1.82251 0.02521 0.00000 0.03325 0.03275 1.85526 A8 1.98437 -0.00119 0.00000 -0.00214 -0.00172 1.98265 A9 1.88710 -0.01253 0.00000 -0.01426 -0.01449 1.87261 A10 1.91285 -0.02139 0.00000 -0.03229 -0.03224 1.88061 A11 1.95868 0.00559 0.00000 0.01214 0.01246 1.97114 A12 1.89871 0.00504 0.00000 0.00463 0.00456 1.90326 A13 1.97970 -0.02947 0.00000 -0.04620 -0.04599 1.93370 A14 1.89680 0.00190 0.00000 -0.00075 -0.00116 1.89564 A15 1.86827 0.03304 0.00000 0.05585 0.05545 1.92372 A16 1.93463 0.00728 0.00000 0.00737 0.00700 1.94163 A17 1.73792 -0.00454 0.00000 -0.00418 -0.00343 1.73449 A18 2.04480 -0.01022 0.00000 -0.01443 -0.01445 2.03035 A19 1.98149 0.00255 0.00000 0.00270 0.00222 1.98371 A20 2.15171 -0.00803 0.00000 -0.01083 -0.01062 2.14109 A21 2.14953 0.00541 0.00000 0.00787 0.00808 2.15761 A22 2.06492 0.01067 0.00000 0.00660 0.00586 2.07079 A23 2.10894 0.00541 0.00000 0.01183 0.01220 2.12114 A24 2.10928 -0.01611 0.00000 -0.01844 -0.01808 2.09121 A25 2.12898 -0.00218 0.00000 -0.00124 -0.00415 2.12483 A26 2.08137 0.01711 0.00000 0.02708 0.02482 2.10619 A27 1.41022 0.05941 0.00000 0.10208 0.10245 1.51267 A28 2.06208 -0.00704 0.00000 -0.00961 -0.01057 2.05151 A29 1.58098 0.00031 0.00000 0.00325 0.00321 1.58419 A30 1.58785 -0.01017 0.00000 -0.00306 -0.00426 1.58360 A31 1.84733 0.00905 0.00000 0.01809 0.01810 1.86543 A32 2.04491 -0.03262 0.00000 -0.04913 -0.04840 1.99650 A33 1.94410 0.02412 0.00000 0.02762 0.02765 1.97175 A34 1.88641 0.01171 0.00000 0.01813 0.01839 1.90479 A35 1.93059 -0.01407 0.00000 -0.02297 -0.02312 1.90747 A36 1.81037 0.00084 0.00000 0.00664 0.00627 1.81665 A37 1.88984 -0.00719 0.00000 -0.00109 -0.00110 1.88875 A38 1.94023 -0.00057 0.00000 0.00116 0.00117 1.94139 A39 1.91494 0.01740 0.00000 0.01447 0.01456 1.92950 A40 1.93647 0.01016 0.00000 0.01147 0.01149 1.94797 A41 1.84629 -0.01701 0.00000 -0.02125 -0.02142 1.82487 A42 1.93331 -0.00337 0.00000 -0.00549 -0.00548 1.92783 A43 2.15228 0.03309 0.00000 0.03546 0.03538 2.18765 A44 1.97907 -0.01534 0.00000 -0.01302 -0.01287 1.96619 A45 2.15181 -0.01773 0.00000 -0.02239 -0.02247 2.12934 A46 2.14310 0.03658 0.00000 0.04118 0.04127 2.18437 A47 1.99675 -0.02141 0.00000 -0.02349 -0.02367 1.97308 A48 2.14332 -0.01517 0.00000 -0.01772 -0.01763 2.12569 A49 1.76666 0.05483 0.00000 0.05446 0.05489 1.82154 D1 -0.83448 0.01946 0.00000 0.04184 0.04186 -0.79262 D2 1.24966 0.00909 0.00000 0.02287 0.02275 1.27241 D3 -2.92322 0.00584 0.00000 0.01727 0.01728 -2.90594 D4 1.19999 0.02826 0.00000 0.05703 0.05734 1.25733 D5 -2.99906 0.01788 0.00000 0.03806 0.03823 -2.96083 D6 -0.88875 0.01464 0.00000 0.03246 0.03275 -0.85599 D7 -2.98593 0.01110 0.00000 0.02435 0.02455 -2.96138 D8 -0.90179 0.00072 0.00000 0.00538 0.00544 -0.89635 D9 1.20852 -0.00253 0.00000 -0.00022 -0.00003 1.20849 D10 0.09051 -0.05238 0.00000 -0.10413 -0.10381 -0.01330 D11 3.07203 0.00533 0.00000 0.01496 0.01642 3.08845 D12 1.57221 -0.01342 0.00000 -0.03449 -0.03494 1.53727 D13 -1.94793 -0.03885 0.00000 -0.08170 -0.08143 -2.02936 D14 1.03359 0.01885 0.00000 0.03740 0.03880 1.07239 D15 -0.46623 0.00010 0.00000 -0.01206 -0.01256 -0.47879 D16 2.23826 -0.03995 0.00000 -0.08199 -0.08203 2.15623 D17 -1.06340 0.01775 0.00000 0.03711 0.03820 -1.02520 D18 -2.56323 -0.00099 0.00000 -0.01235 -0.01316 -2.57639 D19 1.28328 0.00935 0.00000 0.02050 0.01964 1.30292 D20 -2.83968 -0.00034 0.00000 -0.00271 -0.00302 -2.84269 D21 -0.61584 0.01006 0.00000 0.01584 0.01628 -0.59956 D22 -0.84853 0.00738 0.00000 0.02072 0.02026 -0.82827 D23 1.31170 -0.00232 0.00000 -0.00249 -0.00240 1.30930 D24 -2.74766 0.00808 0.00000 0.01606 0.01690 -2.73075 D25 -2.96007 0.01207 0.00000 0.02913 0.02862 -2.93145 D26 -0.79985 0.00238 0.00000 0.00592 0.00597 -0.79388 D27 1.42398 0.01277 0.00000 0.02447 0.02527 1.44925 D28 -0.77582 -0.01481 0.00000 -0.03571 -0.03600 -0.81183 D29 2.39723 -0.01240 0.00000 -0.02656 -0.02637 2.37086 D30 -2.91526 -0.00134 0.00000 -0.00665 -0.00714 -2.92240 D31 0.25780 0.00108 0.00000 0.00251 0.00250 0.26030 D32 1.20328 0.00981 0.00000 0.00916 0.00846 1.21174 D33 -1.90685 0.01223 0.00000 0.01832 0.01810 -1.88876 D34 1.05945 -0.01272 0.00000 -0.01907 -0.01878 1.04067 D35 -1.07200 -0.02023 0.00000 -0.03337 -0.03314 -1.10514 D36 3.06668 -0.02762 0.00000 -0.03722 -0.03715 3.02953 D37 -1.00456 0.01006 0.00000 0.01391 0.01407 -0.99050 D38 -3.13601 0.00255 0.00000 -0.00039 -0.00029 -3.13630 D39 1.00267 -0.00484 0.00000 -0.00424 -0.00431 0.99837 D40 -3.08991 0.00920 0.00000 0.01473 0.01474 -3.07518 D41 1.06183 0.00169 0.00000 0.00044 0.00038 1.06220 D42 -1.08268 -0.00570 0.00000 -0.00341 -0.00364 -1.08632 D43 -0.08165 0.00681 0.00000 0.01082 0.01120 -0.07045 D44 3.05032 0.00226 0.00000 0.00889 0.00966 3.05998 D45 3.02853 0.00412 0.00000 0.00130 0.00107 3.02959 D46 -0.12269 -0.00043 0.00000 -0.00064 -0.00047 -0.12316 D47 0.44502 0.03740 0.00000 0.07772 0.07805 0.52308 D48 -2.53819 -0.02181 0.00000 -0.04334 -0.04168 -2.57987 D49 -0.94260 -0.03335 0.00000 -0.04530 -0.04505 -0.98765 D50 -2.68694 0.04183 0.00000 0.07948 0.07939 -2.60755 D51 0.61303 -0.01738 0.00000 -0.04158 -0.04034 0.57269 D52 2.20862 -0.02892 0.00000 -0.04353 -0.04371 2.16491 D53 1.03279 0.01958 0.00000 0.03703 0.03654 1.06933 D54 -1.07120 0.01820 0.00000 0.03091 0.03018 -1.04102 D55 3.13206 0.02160 0.00000 0.03583 0.03584 -3.11529 D56 -3.11518 0.01192 0.00000 0.02593 0.02634 -3.08884 D57 1.06401 0.01054 0.00000 0.01981 0.01998 1.08399 D58 -1.01591 0.01395 0.00000 0.02474 0.02564 -0.99028 D59 -1.05279 0.00468 0.00000 0.01633 0.01575 -1.03704 D60 3.12640 0.00330 0.00000 0.01021 0.00939 3.13579 D61 1.04647 0.00671 0.00000 0.01514 0.01505 1.06152 D62 -0.11472 -0.00604 0.00000 -0.01121 -0.01121 -0.12593 D63 2.01902 -0.00509 0.00000 -0.00323 -0.00315 2.01587 D64 -2.16648 -0.01389 0.00000 -0.01643 -0.01650 -2.18298 D65 -2.19803 -0.00526 0.00000 -0.01623 -0.01634 -2.21437 D66 -0.06429 -0.00430 0.00000 -0.00825 -0.00828 -0.07257 D67 2.03340 -0.01310 0.00000 -0.02145 -0.02164 2.01177 D68 2.03521 0.00518 0.00000 -0.00135 -0.00125 2.03396 D69 -2.11424 0.00614 0.00000 0.00663 0.00682 -2.10742 D70 -0.01655 -0.00266 0.00000 -0.00657 -0.00654 -0.02309 D71 -1.05392 -0.01564 0.00000 -0.02444 -0.02423 -1.07816 D72 2.09462 -0.01451 0.00000 -0.02117 -0.02097 2.07365 D73 0.99555 0.00178 0.00000 0.00076 0.00063 0.99618 D74 -2.13909 0.00291 0.00000 0.00403 0.00389 -2.13520 D75 3.01446 0.00946 0.00000 0.01496 0.01471 3.02917 D76 -0.12018 0.01059 0.00000 0.01824 0.01797 -0.10221 D77 1.24757 0.00604 0.00000 0.00500 0.00520 1.25277 D78 -1.88516 0.00322 0.00000 -0.00041 -0.00022 -1.88538 D79 -3.00077 -0.00299 0.00000 -0.00063 -0.00067 -3.00144 D80 0.14968 -0.00580 0.00000 -0.00604 -0.00609 0.14359 D81 -0.90102 -0.00291 0.00000 -0.00270 -0.00258 -0.90360 D82 2.24943 -0.00572 0.00000 -0.00811 -0.00800 2.24143 D83 -0.21062 0.00355 0.00000 0.00802 0.00810 -0.20252 D84 2.93982 0.00045 0.00000 0.00227 0.00256 2.94238 D85 0.20191 -0.00672 0.00000 -0.01459 -0.01463 0.18729 D86 -2.93273 -0.00582 0.00000 -0.01158 -0.01175 -2.94448 Item Value Threshold Converged? Maximum Force 0.111788 0.000450 NO RMS Force 0.025341 0.000300 NO Maximum Displacement 0.348877 0.001800 NO RMS Displacement 0.062193 0.001200 NO Predicted change in Energy=-1.064670D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206230 0.716772 -0.317862 2 6 0 -1.102064 -0.743197 0.119372 3 6 0 0.276757 -1.253532 -0.388149 4 6 0 1.392186 -0.704518 0.455571 5 6 0 1.291253 0.600578 0.690059 6 6 0 0.150717 1.383307 0.020761 7 1 0 0.270822 -2.340739 -0.374542 8 1 0 -1.128655 -0.877405 1.197435 9 1 0 -1.940374 -1.274361 -0.325195 10 1 0 -1.356145 0.713684 -1.393995 11 1 0 -2.050647 1.231851 0.134385 12 1 0 2.214917 -1.311704 0.800472 13 1 0 1.982440 1.112073 1.343041 14 1 0 0.339950 2.417861 -0.243000 15 6 0 0.671787 0.873446 -1.515760 16 1 0 0.022656 1.358442 -2.247818 17 6 0 0.625736 -0.594142 -1.722135 18 1 0 -0.089985 -0.868278 -2.497188 19 6 0 2.051601 -0.968399 -2.151747 20 6 0 2.132480 1.246180 -1.807403 21 8 0 2.576348 2.399485 -1.859836 22 8 0 2.407488 -2.080531 -2.557742 23 8 0 2.960379 0.115071 -2.033046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527590 0.000000 3 C 2.467041 1.555367 0.000000 4 C 3.061050 2.517103 1.502485 0.000000 5 C 2.695705 2.803458 2.372648 1.329829 0.000000 6 C 1.549271 2.470061 2.671332 2.467654 1.536700 7 H 3.396066 2.163540 1.087308 2.150294 3.290288 8 H 2.200804 1.086710 2.151914 2.633418 2.880593 9 H 2.122176 1.087446 2.218123 3.469909 3.871633 10 H 1.086530 2.115972 2.747369 3.603542 3.371171 11 H 1.087600 2.191084 3.444848 3.963052 3.446095 12 H 4.131541 3.433578 2.274350 1.079129 2.126539 13 H 3.616971 3.801783 3.391528 2.106183 1.079700 14 H 2.299996 3.493280 3.674805 3.368153 2.253463 15 C 2.233037 2.904089 2.439588 2.625850 2.307343 16 H 2.376265 3.359385 3.216418 3.666023 3.288589 17 C 2.654539 2.529557 1.528431 2.311284 2.772896 18 H 2.916822 2.808262 2.175079 3.307935 3.771459 19 C 4.100780 3.892851 2.518262 2.702326 3.334018 20 C 3.694048 4.258209 3.421483 3.078036 2.713260 21 O 4.417817 5.227277 4.560539 4.049468 3.374834 22 O 5.089296 4.612197 3.151361 3.464724 4.356896 23 O 4.545826 4.676854 3.432286 3.053551 3.230635 6 7 8 9 10 6 C 0.000000 7 H 3.746892 0.000000 8 H 2.851696 2.563395 0.000000 9 H 3.399345 2.455399 1.770554 0.000000 10 H 2.172685 3.607742 3.049397 2.331519 0.000000 11 H 2.209491 4.290876 2.535567 2.550387 1.756923 12 H 3.483096 2.493807 3.394948 4.305225 4.655144 13 H 2.275347 4.219198 3.695692 4.885340 4.335462 14 H 1.084289 4.760919 3.884641 4.340408 2.665661 15 C 1.700696 3.434259 3.697093 3.585234 2.037856 16 H 2.272326 4.153876 4.265477 3.805472 1.745227 17 C 2.678363 2.234407 3.417896 2.999844 2.397068 18 H 3.386390 2.608438 3.837859 2.882082 2.307119 19 C 3.723395 2.865824 4.619451 4.400655 3.875090 20 C 2.699698 4.287755 4.916672 5.013801 3.553162 21 O 3.233102 5.476429 5.814806 6.021051 4.303886 22 O 4.872358 3.065847 5.296525 4.953593 4.829791 23 O 3.704152 4.001918 5.304829 5.372583 4.404441 11 12 13 14 15 11 H 0.000000 12 H 5.010826 0.000000 13 H 4.212005 2.494619 0.000000 14 H 2.695180 4.302789 2.630282 0.000000 15 C 3.203604 3.538511 3.153965 2.028608 0.000000 16 H 3.160617 4.607359 4.098258 2.289616 1.092017 17 C 3.734159 3.066585 3.761266 3.367741 1.482742 18 H 3.896141 4.047686 4.792087 4.008107 2.139416 19 C 5.186129 2.976596 4.067762 4.247331 2.387626 20 C 4.611864 3.653844 3.156865 2.652047 1.535451 21 O 5.171979 4.580480 3.502653 2.759705 2.464658 22 O 6.172066 3.450476 5.058607 5.465188 3.581113 23 O 5.572731 3.258869 3.653539 3.920938 2.465840 16 17 18 19 20 16 H 0.000000 17 C 2.110125 0.000000 18 H 2.243469 1.090007 0.000000 19 C 3.088695 1.535488 2.171576 0.000000 20 C 2.158222 2.379985 3.144214 2.242649 0.000000 21 O 2.784896 3.575703 4.265422 3.420997 1.236884 22 O 4.196429 2.466219 2.776796 1.236255 3.421352 23 O 3.197235 2.459716 3.238382 1.419111 1.419767 21 22 23 21 O 0.000000 22 O 4.537195 0.000000 23 O 2.322936 2.324148 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.249704 0.565227 -0.800734 2 6 0 -2.424969 -0.830458 -0.205020 3 6 0 -1.007097 -1.301925 0.226865 4 6 0 -0.568543 -0.595996 1.478582 5 6 0 -0.775196 0.717385 1.450821 6 6 0 -1.323655 1.349795 0.162140 7 1 0 -1.028112 -2.379687 0.369076 8 1 0 -3.063133 -0.851125 0.674331 9 1 0 -2.863659 -1.458557 -0.976759 10 1 0 -1.758627 0.438507 -1.761636 11 1 0 -3.197197 1.069925 -0.975122 12 1 0 -0.094531 -1.109030 2.301156 13 1 0 -0.576411 1.338583 2.311257 14 1 0 -1.009768 2.360601 -0.073290 15 6 0 -0.022779 0.714599 -0.730393 16 1 0 -0.134223 1.076536 -1.754641 17 6 0 0.045889 -0.766499 -0.743002 18 1 0 -0.101541 -1.166679 -1.746114 19 6 0 1.458971 -1.091656 -0.237831 20 6 0 1.345910 1.147531 -0.185537 21 8 0 1.749179 2.314943 -0.119163 22 8 0 1.974339 -2.215330 -0.228994 23 8 0 2.145762 0.054500 0.240207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2873820 0.9364705 0.6886175 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.2809093144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001213 0.003220 0.005459 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.510143426187E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006327640 -0.003078335 0.074051921 2 6 0.026761534 0.013828201 -0.021974285 3 6 -0.000646927 0.004726334 0.011552960 4 6 -0.019863098 -0.009244924 0.016645911 5 6 -0.040944473 0.036360447 0.029202226 6 6 0.053450152 -0.073019896 -0.093468439 7 1 0.001313991 -0.020069587 -0.007209468 8 1 -0.002083650 0.000660242 0.021234683 9 1 -0.012439798 -0.016083689 -0.009330642 10 1 -0.023530407 0.004663664 -0.020870393 11 1 -0.013489156 0.008916285 0.012644080 12 1 0.005631093 -0.010477348 0.002844600 13 1 0.006490970 0.012990194 0.003751565 14 1 -0.010433834 0.026276540 0.028446292 15 6 0.049947982 0.042238630 -0.015972816 16 1 -0.002031508 0.019175930 -0.017249628 17 6 0.012145278 -0.029532261 -0.002965117 18 1 -0.011355113 -0.009754919 -0.016082053 19 6 0.003108967 -0.031557164 -0.005299820 20 6 -0.000462082 0.032453443 0.008689694 21 8 0.003316143 -0.041638815 -0.001476305 22 8 0.006044317 0.040447235 0.010780130 23 8 -0.037258019 0.001719794 -0.007945097 ------------------------------------------------------------------- Cartesian Forces: Max 0.093468439 RMS 0.026184524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046608050 RMS 0.012169719 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.60D-02 DEPred=-1.06D-01 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 5.0454D-01 1.2181D+00 Trust test= 8.08D-01 RLast= 4.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.00505 0.00812 0.00834 0.01097 Eigenvalues --- 0.01138 0.01607 0.01919 0.02142 0.02680 Eigenvalues --- 0.03208 0.03507 0.04193 0.04345 0.04861 Eigenvalues --- 0.05236 0.05377 0.05633 0.05869 0.06124 Eigenvalues --- 0.06261 0.06706 0.07102 0.07306 0.07527 Eigenvalues --- 0.07740 0.08490 0.09201 0.10888 0.13394 Eigenvalues --- 0.13867 0.15635 0.15992 0.15996 0.18273 Eigenvalues --- 0.21124 0.22984 0.23542 0.24999 0.25427 Eigenvalues --- 0.26299 0.26894 0.27543 0.28430 0.30167 Eigenvalues --- 0.30563 0.32793 0.36184 0.37125 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38652 0.39608 0.53413 Eigenvalues --- 0.60197 0.78688 0.80211 RFO step: Lambda=-7.61757993D-02 EMin= 4.56816590D-03 Quartic linear search produced a step of 1.01804. Iteration 1 RMS(Cart)= 0.08309807 RMS(Int)= 0.01229360 Iteration 2 RMS(Cart)= 0.01435500 RMS(Int)= 0.00450522 Iteration 3 RMS(Cart)= 0.00017485 RMS(Int)= 0.00450287 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00450287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88673 0.00330 0.02152 -0.04086 -0.02043 2.86629 R2 2.92770 0.00621 0.07144 -0.11972 -0.04681 2.88088 R3 2.05324 0.02390 0.03180 0.03899 0.07079 2.12403 R4 2.05527 0.01995 0.03386 0.01837 0.05223 2.10750 R5 2.93922 -0.00084 0.04834 -0.10362 -0.05762 2.88160 R6 2.05358 0.02104 0.03215 0.02624 0.05839 2.11197 R7 2.05498 0.02126 0.03356 0.02445 0.05801 2.11298 R8 2.83929 0.00180 0.01282 -0.00309 0.00742 2.84671 R9 2.05471 0.01997 0.03330 0.01953 0.05283 2.10754 R10 2.88832 0.02459 0.08883 -0.03799 0.04837 2.93669 R11 2.51301 0.02063 0.02975 0.00401 0.03553 2.54854 R12 2.03926 0.01110 0.01756 0.01268 0.03024 2.06950 R13 2.90394 -0.02622 -0.02874 -0.09401 -0.11900 2.78494 R14 2.04034 0.01258 0.01866 0.01678 0.03544 2.07578 R15 2.04901 0.01633 0.02749 0.01547 0.04296 2.09197 R16 3.21385 0.02316 0.10382 -0.09395 0.01181 3.22566 R17 2.06361 0.02129 0.04236 0.00752 0.04988 2.11349 R18 2.80198 0.04661 0.10660 -0.00323 0.10186 2.90384 R19 2.90158 -0.01616 -0.01431 -0.05471 -0.06977 2.83182 R20 2.05981 0.02134 0.03849 0.01526 0.05375 2.11356 R21 2.90165 -0.00824 -0.00194 -0.03110 -0.03274 2.86891 R22 2.33618 -0.03819 -0.04260 -0.00685 -0.04946 2.28673 R23 2.68173 -0.01895 -0.02059 -0.04253 -0.06205 2.61968 R24 2.33737 -0.03757 -0.04139 -0.00767 -0.04906 2.28831 R25 2.68297 -0.01894 -0.02320 -0.04180 -0.06458 2.61840 A1 1.86387 -0.00332 -0.02581 0.03360 0.00505 1.86891 A2 1.86521 -0.00380 -0.02309 0.01728 -0.00372 1.86149 A3 1.96769 0.00483 0.02360 -0.00981 0.01375 1.98144 A4 1.91617 0.00533 0.03504 -0.04313 -0.00848 1.90769 A5 1.96642 0.00175 0.01610 -0.00527 0.01224 1.97866 A6 1.88185 -0.00485 -0.02641 0.00670 -0.02026 1.86159 A7 1.85526 0.01032 0.03334 0.00312 0.03192 1.88718 A8 1.98265 -0.00314 -0.00175 -0.02664 -0.02740 1.95525 A9 1.87261 -0.00134 -0.01475 0.04111 0.02768 1.90029 A10 1.88061 -0.00717 -0.03282 -0.00483 -0.03690 1.84371 A11 1.97114 -0.00067 0.01268 -0.01452 -0.00105 1.97009 A12 1.90326 0.00210 0.00464 0.00056 0.00459 1.90785 A13 1.93370 -0.01808 -0.04682 -0.06935 -0.12078 1.81292 A14 1.89564 0.00382 -0.00118 0.01537 0.01353 1.90917 A15 1.92372 0.00797 0.05645 -0.03160 0.02812 1.95184 A16 1.94163 0.00301 0.00713 0.00708 0.01504 1.95667 A17 1.73449 0.00838 -0.00349 0.10702 0.10542 1.83991 A18 2.03035 -0.00627 -0.01471 -0.02918 -0.04502 1.98532 A19 1.98371 0.00018 0.00226 0.00096 -0.00299 1.98072 A20 2.14109 -0.00499 -0.01081 -0.01829 -0.02622 2.11486 A21 2.15761 0.00466 0.00822 0.01614 0.02682 2.18442 A22 2.07079 0.00143 0.00597 -0.03034 -0.02513 2.04566 A23 2.12114 0.00685 0.01242 0.04111 0.05357 2.17471 A24 2.09121 -0.00828 -0.01840 -0.01038 -0.02876 2.06245 A25 2.12483 -0.00354 -0.00422 -0.02706 -0.06379 2.06104 A26 2.10619 0.00582 0.02527 0.00267 0.00094 2.10713 A27 1.51267 0.02053 0.10430 0.02257 0.13157 1.64423 A28 2.05151 -0.00096 -0.01076 0.03477 -0.00346 2.04805 A29 1.58419 0.01379 0.00327 0.15028 0.15881 1.74300 A30 1.58360 -0.00079 -0.00434 0.09465 0.08544 1.66904 A31 1.86543 0.00340 0.01843 -0.00489 0.01533 1.88076 A32 1.99650 -0.01686 -0.04928 -0.04761 -0.09484 1.90167 A33 1.97175 0.01007 0.02815 -0.00396 0.02392 1.99567 A34 1.90479 0.00757 0.01872 0.03675 0.05486 1.95966 A35 1.90747 -0.00552 -0.02354 0.00782 -0.01687 1.89060 A36 1.81665 0.00146 0.00639 0.01564 0.02059 1.83724 A37 1.88875 -0.00109 -0.00112 0.02755 0.02414 1.91289 A38 1.94139 -0.00170 0.00119 -0.01158 -0.01079 1.93061 A39 1.92950 0.00780 0.01482 -0.00834 0.00928 1.93878 A40 1.94797 0.00580 0.01170 0.01348 0.02556 1.97353 A41 1.82487 -0.00971 -0.02180 -0.01423 -0.03660 1.78827 A42 1.92783 -0.00133 -0.00558 -0.00624 -0.01214 1.91569 A43 2.18765 0.02520 0.03601 0.06501 0.10095 2.28860 A44 1.96619 -0.00793 -0.01311 -0.00605 -0.01941 1.94678 A45 2.12934 -0.01727 -0.02288 -0.05890 -0.08174 2.04759 A46 2.18437 0.02708 0.04201 0.06840 0.11106 2.29542 A47 1.97308 -0.01145 -0.02409 -0.01385 -0.03958 1.93350 A48 2.12569 -0.01564 -0.01795 -0.05474 -0.07190 2.05380 A49 1.82154 0.02885 0.05588 0.02867 0.08548 1.90702 D1 -0.79262 0.00824 0.04262 0.06608 0.11057 -0.68206 D2 1.27241 0.00440 0.02316 0.04707 0.07015 1.34256 D3 -2.90594 0.00417 0.01759 0.05969 0.07756 -2.82838 D4 1.25733 0.01087 0.05837 0.04151 0.10141 1.35873 D5 -2.96083 0.00702 0.03892 0.02249 0.06099 -2.89984 D6 -0.85599 0.00679 0.03334 0.03511 0.06840 -0.78759 D7 -2.96138 0.00525 0.02500 0.05517 0.08196 -2.87942 D8 -0.89635 0.00141 0.00554 0.03616 0.04154 -0.85481 D9 1.20849 0.00118 -0.00003 0.04878 0.04896 1.25744 D10 -0.01330 -0.03172 -0.10568 -0.19896 -0.30014 -0.31345 D11 3.08845 0.00837 0.01672 0.11747 0.13473 -3.06001 D12 1.53727 -0.00250 -0.03557 -0.00601 -0.04370 1.49357 D13 -2.02936 -0.02814 -0.08290 -0.21570 -0.29419 -2.32356 D14 1.07239 0.01195 0.03950 0.10073 0.14068 1.21307 D15 -0.47879 0.00108 -0.01279 -0.02276 -0.03775 -0.51654 D16 2.15623 -0.02684 -0.08351 -0.19087 -0.27065 1.88558 D17 -1.02520 0.01326 0.03889 0.12556 0.16422 -0.86099 D18 -2.57639 0.00238 -0.01340 0.00208 -0.01421 -2.59060 D19 1.30292 0.00372 0.01999 0.01769 0.03342 1.33634 D20 -2.84269 -0.00157 -0.00307 -0.00772 -0.01218 -2.85487 D21 -0.59956 -0.00106 0.01657 -0.05683 -0.03984 -0.63940 D22 -0.82827 0.00554 0.02062 0.05010 0.06856 -0.75971 D23 1.30930 0.00025 -0.00244 0.02469 0.02295 1.33225 D24 -2.73075 0.00077 0.01721 -0.02441 -0.00470 -2.73546 D25 -2.93145 0.00820 0.02914 0.06170 0.08788 -2.84357 D26 -0.79388 0.00292 0.00608 0.03629 0.04228 -0.75160 D27 1.44925 0.00343 0.02573 -0.01282 0.01462 1.46387 D28 -0.81183 -0.00960 -0.03665 -0.07103 -0.10607 -0.91790 D29 2.37086 -0.00588 -0.02684 -0.04018 -0.06578 2.30508 D30 -2.92240 -0.00417 -0.00727 -0.04808 -0.05490 -2.97730 D31 0.26030 -0.00045 0.00254 -0.01723 -0.01461 0.24568 D32 1.21174 -0.00303 0.00861 -0.07854 -0.07466 1.13708 D33 -1.88876 0.00069 0.01842 -0.04768 -0.03437 -1.92312 D34 1.04067 -0.00326 -0.01912 0.02838 0.00866 1.04932 D35 -1.10514 -0.00869 -0.03374 0.00035 -0.03318 -1.13832 D36 3.02953 -0.01132 -0.03782 0.02237 -0.01663 3.01289 D37 -0.99050 0.01005 0.01432 0.06538 0.08092 -0.90958 D38 -3.13630 0.00463 -0.00030 0.03735 0.03909 -3.09721 D39 0.99837 0.00199 -0.00439 0.05937 0.05563 1.05399 D40 -3.07518 0.00380 0.01500 -0.00029 0.01494 -3.06024 D41 1.06220 -0.00163 0.00038 -0.02833 -0.02689 1.03531 D42 -1.08632 -0.00426 -0.00370 -0.00631 -0.01035 -1.09667 D43 -0.07045 0.00240 0.01140 -0.01150 -0.00205 -0.07250 D44 3.05998 0.00299 0.00983 0.02834 0.03870 3.09868 D45 3.02959 -0.00162 0.00109 -0.04363 -0.04569 2.98391 D46 -0.12316 -0.00103 -0.00048 -0.00378 -0.00494 -0.12810 D47 0.52308 0.02325 0.07946 0.16333 0.23814 0.76122 D48 -2.57987 -0.01579 -0.04243 -0.14295 -0.18211 -2.76198 D49 -0.98765 -0.00951 -0.04586 0.04312 -0.00011 -0.98776 D50 -2.60755 0.02258 0.08082 0.12385 0.19955 -2.40800 D51 0.57269 -0.01647 -0.04107 -0.18243 -0.22070 0.35199 D52 2.16491 -0.01018 -0.04450 0.00364 -0.03870 2.12621 D53 1.06933 0.00814 0.03720 0.01636 0.05003 1.11936 D54 -1.04102 0.00670 0.03072 0.00317 0.02986 -1.01116 D55 -3.11529 0.00958 0.03648 0.02043 0.05423 -3.06106 D56 -3.08884 0.00335 0.02682 -0.02024 0.01020 -3.07864 D57 1.08399 0.00191 0.02034 -0.03344 -0.00997 1.07402 D58 -0.99028 0.00479 0.02610 -0.01618 0.01440 -0.97588 D59 -1.03704 0.00267 0.01603 0.01982 0.03630 -1.00075 D60 3.13579 0.00123 0.00956 0.00662 0.01613 -3.13127 D61 1.06152 0.00411 0.01532 0.02388 0.04050 1.10202 D62 -0.12593 -0.00236 -0.01141 -0.00309 -0.01364 -0.13958 D63 2.01587 -0.00148 -0.00320 0.00987 0.00727 2.02314 D64 -2.18298 -0.00588 -0.01680 0.00089 -0.01641 -2.19939 D65 -2.21437 -0.00106 -0.01664 0.00803 -0.00726 -2.22163 D66 -0.07257 -0.00019 -0.00843 0.02099 0.01365 -0.05891 D67 2.01177 -0.00459 -0.02203 0.01201 -0.01003 2.00174 D68 2.03396 0.00111 -0.00127 -0.02570 -0.02570 2.00826 D69 -2.10742 0.00198 0.00694 -0.01274 -0.00479 -2.11221 D70 -0.02309 -0.00242 -0.00666 -0.02172 -0.02847 -0.05155 D71 -1.07816 -0.00790 -0.02467 -0.02094 -0.04669 -1.12484 D72 2.07365 -0.00668 -0.02135 0.00034 -0.02247 2.05118 D73 0.99618 -0.00100 0.00064 -0.02430 -0.02373 0.97244 D74 -2.13520 0.00022 0.00396 -0.00302 0.00048 -2.13472 D75 3.02917 0.00598 0.01497 0.02969 0.04273 3.07190 D76 -0.10221 0.00720 0.01829 0.05097 0.06695 -0.03527 D77 1.25277 0.00191 0.00530 -0.01128 -0.00368 1.24910 D78 -1.88538 -0.00011 -0.00022 -0.03217 -0.02992 -1.91530 D79 -3.00144 -0.00097 -0.00069 0.00918 0.00872 -2.99273 D80 0.14359 -0.00299 -0.00620 -0.01171 -0.01753 0.12606 D81 -0.90360 -0.00044 -0.00263 0.01365 0.01208 -0.89152 D82 2.24143 -0.00245 -0.00815 -0.00724 -0.01417 2.22727 D83 -0.20252 0.00301 0.00825 0.03809 0.04720 -0.15532 D84 2.94238 0.00097 0.00260 0.01773 0.02456 2.96694 D85 0.18729 -0.00536 -0.01489 -0.05451 -0.06973 0.11756 D86 -2.94448 -0.00447 -0.01197 -0.03485 -0.05045 -2.99493 Item Value Threshold Converged? Maximum Force 0.046608 0.000450 NO RMS Force 0.012170 0.000300 NO Maximum Displacement 0.357971 0.001800 NO RMS Displacement 0.094054 0.001200 NO Predicted change in Energy=-6.664364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187328 0.710116 -0.239996 2 6 0 -1.053770 -0.756938 0.121291 3 6 0 0.283781 -1.257337 -0.413316 4 6 0 1.291220 -0.707666 0.562495 5 6 0 1.181537 0.622464 0.756212 6 6 0 0.188051 1.342602 -0.060033 7 1 0 0.281617 -2.372459 -0.430935 8 1 0 -1.014141 -0.914391 1.227043 9 1 0 -1.926478 -1.314325 -0.300544 10 1 0 -1.475233 0.749583 -1.325769 11 1 0 -1.993206 1.235889 0.323815 12 1 0 2.073242 -1.344691 0.989055 13 1 0 1.796612 1.203636 1.456586 14 1 0 0.330832 2.432627 -0.190234 15 6 0 0.727750 0.915301 -1.622017 16 1 0 0.089632 1.457289 -2.363571 17 6 0 0.637938 -0.610435 -1.781197 18 1 0 -0.092019 -0.926948 -2.567267 19 6 0 2.046742 -0.978428 -2.210934 20 6 0 2.161035 1.256825 -1.895250 21 8 0 2.734045 2.321578 -1.960752 22 8 0 2.511100 -2.024078 -2.605004 23 8 0 2.900460 0.111728 -2.143999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516778 0.000000 3 C 2.462736 1.524875 0.000000 4 C 2.966023 2.386643 1.506412 0.000000 5 C 2.571310 2.702309 2.389019 1.348630 0.000000 6 C 1.524498 2.446031 2.625577 2.410004 1.473726 7 H 3.420018 2.167514 1.115264 2.185804 3.344957 8 H 2.195727 1.117608 2.119667 2.408121 2.721141 9 H 2.156008 1.118143 2.213867 3.386215 3.811515 10 H 1.123989 2.131014 2.820360 3.652722 3.377756 11 H 1.115240 2.212446 3.456039 3.823850 3.262246 12 H 4.045257 3.297979 2.275180 1.095131 2.172337 13 H 3.467830 3.708307 3.441160 2.169769 1.098454 14 H 2.296592 3.491060 3.697001 3.369034 2.212725 15 C 2.370572 3.001553 2.525554 2.779139 2.438781 16 H 2.588139 3.519191 3.348191 3.833107 3.409140 17 C 2.729606 2.550059 1.554030 2.434979 2.872975 18 H 3.048913 2.860457 2.211310 3.428826 3.881770 19 C 4.146684 3.886065 2.533230 2.887220 3.480717 20 C 3.774956 4.296120 3.470047 3.264402 2.896909 21 O 4.575475 5.306572 4.605104 4.198195 3.560781 22 O 5.171794 4.663328 3.217506 3.640618 4.479922 23 O 4.548990 4.639187 3.422954 3.253640 3.409806 6 7 8 9 10 6 C 0.000000 7 H 3.734702 0.000000 8 H 2.862839 2.560047 0.000000 9 H 3.404165 2.452006 1.823685 0.000000 10 H 2.172619 3.692479 3.081925 2.348281 0.000000 11 H 2.217343 4.331818 2.529445 2.626380 1.796084 12 H 3.446167 2.506511 3.126296 4.202588 4.726105 13 H 2.215155 4.318148 3.526905 4.825871 4.318870 14 H 1.107020 4.811363 3.875584 4.375759 2.717343 15 C 1.706943 3.525206 3.807768 3.709778 2.228982 16 H 2.308490 4.294055 4.442486 4.000327 2.006659 17 C 2.641809 2.248311 3.445469 3.043686 2.553930 18 H 3.393452 2.606343 3.904773 2.941655 2.503069 19 C 3.669917 2.868342 4.603563 4.421413 4.021673 20 C 2.695931 4.341444 4.954254 5.085436 3.715380 21 O 3.324637 5.512597 5.889179 6.139752 4.537884 22 O 4.817465 3.133456 5.323844 5.050385 5.022001 23 O 3.635262 3.995512 5.266967 5.360157 4.497005 11 12 13 14 15 11 H 0.000000 12 H 4.861885 0.000000 13 H 3.955620 2.605586 0.000000 14 H 2.664129 4.323753 2.524073 0.000000 15 C 3.360453 3.706158 3.271605 2.123636 0.000000 16 H 3.407238 4.798531 4.191864 2.394339 1.118413 17 C 3.842253 3.205233 3.888009 3.447565 1.536644 18 H 4.080531 4.184530 4.929271 4.137129 2.226971 19 C 5.258263 3.220991 4.274889 4.320055 2.381758 20 C 4.709820 3.885204 3.372008 2.763917 1.498532 21 O 5.361424 4.751794 3.715747 2.987055 2.473373 22 O 6.284436 3.683823 5.236903 5.517872 3.575828 23 O 5.594802 3.552671 3.921092 3.975772 2.374629 16 17 18 19 20 16 H 0.000000 17 C 2.217043 0.000000 18 H 2.399807 1.118448 0.000000 19 C 3.128305 1.518164 2.168852 0.000000 20 C 2.133125 2.412362 3.208850 2.260327 0.000000 21 O 2.811081 3.608684 4.348266 3.380091 1.210921 22 O 4.247554 2.487123 2.825128 1.210084 3.374999 23 O 3.124020 2.402529 3.195768 1.386274 1.385595 21 22 23 21 O 0.000000 22 O 4.398806 0.000000 23 O 2.223671 2.219412 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261105 0.609716 -0.819213 2 6 0 -2.417153 -0.797469 -0.275067 3 6 0 -1.044974 -1.286836 0.175365 4 6 0 -0.820940 -0.578108 1.485629 5 6 0 -0.986749 0.758104 1.409157 6 6 0 -1.259430 1.328147 0.077780 7 1 0 -1.068586 -2.395265 0.296365 8 1 0 -3.061332 -0.824843 0.637803 9 1 0 -2.870596 -1.443435 -1.067129 10 1 0 -1.829694 0.509637 -1.852276 11 1 0 -3.227980 1.154787 -0.927887 12 1 0 -0.477296 -1.121195 2.372351 13 1 0 -0.906277 1.446439 2.261401 14 1 0 -1.035156 2.401915 -0.071280 15 6 0 0.104675 0.752692 -0.771765 16 1 0 0.063713 1.172728 -1.807496 17 6 0 0.085357 -0.783815 -0.765023 18 1 0 -0.026620 -1.225286 -1.786536 19 6 0 1.454356 -1.126157 -0.205143 20 6 0 1.418873 1.133453 -0.160615 21 8 0 1.944857 2.211562 0.004767 22 8 0 2.031772 -2.184984 -0.106253 23 8 0 2.123665 0.006692 0.231243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3137915 0.8951100 0.6726537 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.1372095860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999678 0.000311 0.023097 0.010521 Ang= 2.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.117750542964 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 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 -0.003442140 0.005497165 0.022795659 2 6 -0.012993120 -0.001426798 -0.008226990 3 6 0.013244957 0.000021251 -0.002095826 4 6 0.005996469 0.005476639 -0.000321838 5 6 -0.001188861 0.000088688 0.021030276 6 6 0.026480266 -0.016132849 -0.090825986 7 1 0.003246522 -0.000825001 -0.006197675 8 1 -0.007712081 0.001008203 0.003382560 9 1 0.001898421 -0.002784500 0.000138245 10 1 -0.008678389 0.004856781 0.001259314 11 1 0.002307524 -0.001139584 0.004651288 12 1 -0.003876564 -0.000917880 0.001846643 13 1 0.000975703 -0.000997034 -0.001084188 14 1 -0.011208934 0.005986027 0.019826277 15 6 -0.010602565 0.008388065 0.017413939 16 1 0.000159669 0.000724253 0.002093369 17 6 -0.002370177 -0.003752149 0.011266254 18 1 -0.000242287 0.000564221 0.001371262 19 6 -0.018827945 0.000973623 0.007949905 20 6 -0.017914582 -0.002970963 0.010389438 21 8 0.014938693 0.017822520 -0.000992880 22 8 0.012649880 -0.019061638 -0.006924542 23 8 0.017159540 -0.001399042 -0.008744502 ------------------------------------------------------------------- Cartesian Forces: Max 0.090825986 RMS 0.014507096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023580703 RMS 0.005066691 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.67D-02 DEPred=-6.66D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.37D-01 DXNew= 8.4853D-01 2.8119D+00 Trust test= 1.00D+00 RLast= 9.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00411 0.00465 0.00762 0.00850 0.01111 Eigenvalues --- 0.01196 0.01688 0.02004 0.02166 0.02711 Eigenvalues --- 0.03226 0.03459 0.04057 0.04460 0.04881 Eigenvalues --- 0.05263 0.05418 0.05590 0.05901 0.06119 Eigenvalues --- 0.06503 0.07004 0.07224 0.07434 0.07628 Eigenvalues --- 0.07897 0.08325 0.09225 0.10762 0.12116 Eigenvalues --- 0.13133 0.15700 0.16009 0.16148 0.18440 Eigenvalues --- 0.21280 0.22702 0.23395 0.24991 0.25725 Eigenvalues --- 0.26495 0.27497 0.28065 0.28956 0.30449 Eigenvalues --- 0.31140 0.32403 0.36015 0.37064 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37250 0.39782 0.41054 0.49947 Eigenvalues --- 0.56911 0.80209 0.82881 RFO step: Lambda=-3.18963762D-02 EMin= 4.10542264D-03 Quartic linear search produced a step of 0.22714. Iteration 1 RMS(Cart)= 0.04878953 RMS(Int)= 0.00568009 Iteration 2 RMS(Cart)= 0.00533485 RMS(Int)= 0.00393635 Iteration 3 RMS(Cart)= 0.00003763 RMS(Int)= 0.00393618 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00393618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86629 0.00239 -0.00464 0.00800 0.00261 2.86890 R2 2.88088 0.00441 -0.01063 0.00211 -0.00747 2.87342 R3 2.12403 0.00118 0.01608 -0.01015 0.00593 2.12996 R4 2.10750 0.00015 0.01186 -0.01233 -0.00046 2.10704 R5 2.88160 0.01484 -0.01309 0.04403 0.03060 2.91219 R6 2.11197 0.00293 0.01326 -0.00473 0.00853 2.12050 R7 2.11298 -0.00015 0.01318 -0.01340 -0.00022 2.11276 R8 2.84671 0.00236 0.00169 0.00557 0.00600 2.85270 R9 2.10754 0.00092 0.01200 -0.01013 0.00187 2.10941 R10 2.93669 -0.01019 0.01099 -0.05155 -0.04008 2.89661 R11 2.54854 -0.00312 0.00807 -0.01510 -0.00620 2.54234 R12 2.06950 -0.00152 0.00687 -0.01088 -0.00401 2.06549 R13 2.78494 0.01048 -0.02703 0.05108 0.02599 2.81093 R14 2.07578 -0.00067 0.00805 -0.00924 -0.00119 2.07458 R15 2.09197 0.00212 0.00976 -0.00466 0.00510 2.09706 R16 3.22566 -0.02284 0.00268 -0.14709 -0.14537 3.08029 R17 2.11349 -0.00113 0.01133 -0.01798 -0.00665 2.10685 R18 2.90384 0.00965 0.02314 -0.02116 0.00094 2.90478 R19 2.83182 0.00589 -0.01585 0.02958 0.01348 2.84530 R20 2.11356 -0.00097 0.01221 -0.01671 -0.00450 2.10906 R21 2.86891 0.00412 -0.00744 0.01477 0.00748 2.87639 R22 2.28673 0.02358 -0.01123 0.04629 0.03506 2.32179 R23 2.61968 0.01306 -0.01409 0.04283 0.02903 2.64871 R24 2.28831 0.02279 -0.01114 0.04488 0.03374 2.32205 R25 2.61840 0.01567 -0.01467 0.05151 0.03693 2.65532 A1 1.86891 0.00159 0.00115 0.02003 0.01818 1.88710 A2 1.86149 0.00121 -0.00085 0.01453 0.01372 1.87521 A3 1.98144 -0.00184 0.00312 -0.01664 -0.01195 1.96949 A4 1.90769 -0.00262 -0.00193 -0.01405 -0.01553 1.89216 A5 1.97866 0.00265 0.00278 0.00786 0.01165 1.99031 A6 1.86159 -0.00119 -0.00460 -0.01197 -0.01696 1.84463 A7 1.88718 -0.00222 0.00725 -0.00164 0.00008 1.88726 A8 1.95525 -0.00092 -0.00622 -0.03327 -0.03857 1.91668 A9 1.90029 0.00159 0.00629 0.02920 0.03709 1.93738 A10 1.84371 0.00021 -0.00838 0.00850 0.00124 1.84495 A11 1.97009 0.00321 -0.00024 0.01850 0.01896 1.98905 A12 1.90785 -0.00189 0.00104 -0.02272 -0.02205 1.88579 A13 1.81292 0.00041 -0.02743 0.01999 -0.01177 1.80115 A14 1.90917 0.00065 0.00307 0.01221 0.01619 1.92536 A15 1.95184 0.00127 0.00639 -0.00273 0.00533 1.95718 A16 1.95667 0.00092 0.00342 0.00759 0.01214 1.96882 A17 1.83991 -0.00133 0.02394 -0.00246 0.02322 1.86313 A18 1.98532 -0.00175 -0.01023 -0.03045 -0.04192 1.94341 A19 1.98072 -0.00008 -0.00068 -0.00832 -0.01211 1.96861 A20 2.11486 -0.00103 -0.00596 0.00269 -0.00173 2.11313 A21 2.18442 0.00115 0.00609 0.00760 0.01505 2.19948 A22 2.04566 -0.00080 -0.00571 -0.01618 -0.02184 2.02382 A23 2.17471 -0.00063 0.01217 -0.00466 0.00740 2.18211 A24 2.06245 0.00140 -0.00653 0.02050 0.01365 2.07610 A25 2.06104 -0.00291 -0.01449 -0.03020 -0.06488 1.99616 A26 2.10713 -0.00318 0.00021 -0.04673 -0.07374 2.03340 A27 1.64423 0.00922 0.02988 0.07905 0.11215 1.75638 A28 2.04805 0.00024 -0.00079 -0.00949 -0.03804 2.01001 A29 1.74300 0.00052 0.03607 0.02827 0.06858 1.81159 A30 1.66904 0.00517 0.01941 0.11384 0.13742 1.80645 A31 1.88076 -0.00098 0.00348 -0.00884 -0.00445 1.87631 A32 1.90167 0.00002 -0.02154 -0.00055 -0.02346 1.87820 A33 1.99567 -0.00128 0.00543 -0.01610 -0.00987 1.98580 A34 1.95966 0.00070 0.01246 0.01014 0.02286 1.98252 A35 1.89060 0.00122 -0.00383 0.01971 0.01525 1.90584 A36 1.83724 0.00039 0.00468 -0.00369 0.00042 1.83766 A37 1.91289 0.00079 0.00548 0.01587 0.02066 1.93355 A38 1.93061 0.00015 -0.00245 -0.00976 -0.01214 1.91847 A39 1.93878 -0.00267 0.00211 -0.01584 -0.01322 1.92556 A40 1.97353 -0.00117 0.00581 -0.01054 -0.00459 1.96893 A41 1.78827 0.00344 -0.00831 0.02491 0.01647 1.80474 A42 1.91569 -0.00044 -0.00276 -0.00285 -0.00597 1.90972 A43 2.28860 0.00517 0.02293 0.00466 0.02778 2.31639 A44 1.94678 -0.00186 -0.00441 -0.00454 -0.00951 1.93727 A45 2.04759 -0.00332 -0.01857 -0.00027 -0.01860 2.02900 A46 2.29542 0.00584 0.02523 0.00258 0.02814 2.32356 A47 1.93350 -0.00132 -0.00899 0.00622 -0.00387 1.92963 A48 2.05380 -0.00455 -0.01633 -0.00941 -0.02526 2.02853 A49 1.90702 -0.00041 0.01941 -0.01729 0.00153 1.90855 D1 -0.68206 0.00844 0.02511 0.12670 0.15273 -0.52932 D2 1.34256 0.00682 0.01593 0.11735 0.13327 1.47583 D3 -2.82838 0.00493 0.01762 0.08725 0.10519 -2.72319 D4 1.35873 0.00679 0.02303 0.12752 0.15084 1.50957 D5 -2.89984 0.00518 0.01385 0.11818 0.13138 -2.76846 D6 -0.78759 0.00328 0.01554 0.08808 0.10329 -0.68430 D7 -2.87942 0.00509 0.01862 0.11288 0.13213 -2.74729 D8 -0.85481 0.00347 0.00944 0.10353 0.11267 -0.74214 D9 1.25744 0.00158 0.01112 0.07343 0.08458 1.34203 D10 -0.31345 -0.00897 -0.06817 -0.14448 -0.20758 -0.52103 D11 -3.06001 0.00747 0.03060 0.10114 0.12378 -2.93623 D12 1.49357 -0.00373 -0.00993 -0.07329 -0.08470 1.40887 D13 -2.32356 -0.00992 -0.06682 -0.16510 -0.22537 -2.54893 D14 1.21307 0.00652 0.03195 0.08053 0.10599 1.31906 D15 -0.51654 -0.00468 -0.00857 -0.09390 -0.10249 -0.61903 D16 1.88558 -0.00830 -0.06148 -0.14536 -0.20074 1.68484 D17 -0.86099 0.00814 0.03730 0.10027 0.13063 -0.73036 D18 -2.59060 -0.00307 -0.00323 -0.07417 -0.07785 -2.66845 D19 1.33634 -0.00131 0.00759 -0.04306 -0.03653 1.29981 D20 -2.85487 0.00030 -0.00277 -0.01733 -0.02096 -2.87584 D21 -0.63940 -0.00054 -0.00905 -0.04982 -0.05950 -0.69890 D22 -0.75971 0.00080 0.01557 -0.00787 0.00772 -0.75200 D23 1.33225 0.00241 0.00521 0.01787 0.02329 1.35554 D24 -2.73546 0.00156 -0.00107 -0.01463 -0.01525 -2.75071 D25 -2.84357 0.00118 0.01996 0.00407 0.02331 -2.82026 D26 -0.75160 0.00279 0.00960 0.02981 0.03888 -0.71272 D27 1.46387 0.00195 0.00332 -0.00269 0.00034 1.46422 D28 -0.91790 -0.00199 -0.02409 -0.01565 -0.03848 -0.95638 D29 2.30508 -0.00254 -0.01494 -0.04116 -0.05637 2.24871 D30 -2.97730 -0.00346 -0.01247 -0.04573 -0.05675 -3.03405 D31 0.24568 -0.00401 -0.00332 -0.07124 -0.07464 0.17104 D32 1.13708 -0.00095 -0.01696 -0.01093 -0.02794 1.10914 D33 -1.92312 -0.00150 -0.00781 -0.03644 -0.04583 -1.96895 D34 1.04932 -0.00088 0.00197 0.00914 0.00953 1.05886 D35 -1.13832 -0.00006 -0.00754 0.01816 0.00933 -1.12898 D36 3.01289 0.00224 -0.00378 0.03942 0.03375 3.04664 D37 -0.90958 -0.00122 0.01838 -0.01168 0.00799 -0.90158 D38 -3.09721 -0.00040 0.00888 -0.00266 0.00780 -3.08942 D39 1.05399 0.00190 0.01264 0.01859 0.03221 1.08621 D40 -3.06024 -0.00036 0.00339 -0.00065 0.00283 -3.05740 D41 1.03531 0.00047 -0.00611 0.00837 0.00264 1.03795 D42 -1.09667 0.00276 -0.00235 0.02963 0.02705 -1.06961 D43 -0.07250 -0.00165 -0.00047 -0.02419 -0.02720 -0.09970 D44 3.09868 -0.00034 0.00879 -0.01081 -0.00432 3.09436 D45 2.98391 -0.00119 -0.01038 0.00219 -0.00926 2.97465 D46 -0.12810 0.00012 -0.00112 0.01558 0.01362 -0.11448 D47 0.76122 0.00935 0.05409 0.11243 0.16086 0.92208 D48 -2.76198 -0.00728 -0.04136 -0.13315 -0.17397 -2.93595 D49 -0.98776 -0.00091 -0.00003 0.01228 0.01348 -0.97428 D50 -2.40800 0.00809 0.04533 0.09954 0.13939 -2.26861 D51 0.35199 -0.00854 -0.05013 -0.14604 -0.19544 0.15655 D52 2.12621 -0.00217 -0.00879 -0.00061 -0.00799 2.11822 D53 1.11936 0.00062 0.01136 0.00566 0.01765 1.13702 D54 -1.01116 0.00035 0.00678 -0.00095 0.00649 -1.00467 D55 -3.06106 0.00065 0.01232 0.01410 0.02753 -3.03353 D56 -3.07864 -0.00006 0.00232 -0.00124 0.00215 -3.07650 D57 1.07402 -0.00033 -0.00227 -0.00785 -0.00902 1.06501 D58 -0.97588 -0.00003 0.00327 0.00720 0.01202 -0.96386 D59 -1.00075 0.00161 0.00824 0.02373 0.02939 -0.97136 D60 -3.13127 0.00134 0.00366 0.01712 0.01823 -3.11305 D61 1.10202 0.00163 0.00920 0.03217 0.03926 1.14128 D62 -0.13958 -0.00060 -0.00310 0.00448 0.00106 -0.13851 D63 2.02314 -0.00065 0.00165 -0.00383 -0.00252 2.02063 D64 -2.19939 0.00033 -0.00373 0.00272 -0.00194 -2.20132 D65 -2.22163 0.00017 -0.00165 0.00954 0.00827 -2.21337 D66 -0.05891 0.00012 0.00310 0.00124 0.00469 -0.05423 D67 2.00174 0.00110 -0.00228 0.00778 0.00527 2.00701 D68 2.00826 -0.00189 -0.00584 -0.01718 -0.02286 1.98540 D69 -2.11221 -0.00194 -0.00109 -0.02548 -0.02644 -2.13865 D70 -0.05155 -0.00096 -0.00647 -0.01894 -0.02586 -0.07742 D71 -1.12484 0.00047 -0.01060 0.00758 -0.00439 -1.12923 D72 2.05118 0.00140 -0.00510 0.02983 0.02315 2.07432 D73 0.97244 -0.00073 -0.00539 0.00003 -0.00563 0.96682 D74 -2.13472 0.00019 0.00011 0.02228 0.02191 -2.11281 D75 3.07190 0.00092 0.00971 0.01993 0.02961 3.10151 D76 -0.03527 0.00184 0.01521 0.04218 0.05715 0.02188 D77 1.24910 -0.00145 -0.00084 -0.02578 -0.02575 1.22335 D78 -1.91530 -0.00199 -0.00680 -0.03443 -0.04028 -1.95558 D79 -2.99273 0.00015 0.00198 -0.00084 0.00125 -2.99148 D80 0.12606 -0.00039 -0.00398 -0.00948 -0.01328 0.11278 D81 -0.89152 0.00047 0.00274 -0.00079 0.00208 -0.88944 D82 2.22727 -0.00008 -0.00322 -0.00944 -0.01245 2.21482 D83 -0.15532 0.00179 0.01072 0.04019 0.05111 -0.10421 D84 2.96694 0.00145 0.00558 0.03294 0.03986 3.00680 D85 0.11756 -0.00227 -0.01584 -0.05139 -0.06757 0.04999 D86 -2.99493 -0.00171 -0.01146 -0.03279 -0.04628 -3.04120 Item Value Threshold Converged? Maximum Force 0.023581 0.000450 NO RMS Force 0.005067 0.000300 NO Maximum Displacement 0.284827 0.001800 NO RMS Displacement 0.050523 0.001200 NO Predicted change in Energy=-2.389558D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186979 0.717926 -0.195337 2 6 0 -1.062774 -0.766781 0.096244 3 6 0 0.301530 -1.247432 -0.435294 4 6 0 1.278742 -0.694861 0.573948 5 6 0 1.160142 0.634884 0.740313 6 6 0 0.207887 1.322799 -0.172144 7 1 0 0.323835 -2.361925 -0.493836 8 1 0 -1.033324 -0.935526 1.205213 9 1 0 -1.935327 -1.330667 -0.316876 10 1 0 -1.603699 0.823897 -1.237225 11 1 0 -1.915745 1.231131 0.474539 12 1 0 2.027080 -1.337361 1.044958 13 1 0 1.740070 1.234832 1.453727 14 1 0 0.267146 2.430926 -0.167817 15 6 0 0.735505 0.919269 -1.660681 16 1 0 0.101191 1.461798 -2.399801 17 6 0 0.652631 -0.610625 -1.784644 18 1 0 -0.075165 -0.942902 -2.562789 19 6 0 2.060421 -1.007250 -2.206155 20 6 0 2.181673 1.259673 -1.905138 21 8 0 2.796638 2.321969 -1.962003 22 8 0 2.549814 -2.069777 -2.581761 23 8 0 2.922127 0.097945 -2.181766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518158 0.000000 3 C 2.477069 1.541066 0.000000 4 C 2.944070 2.390831 1.509585 0.000000 5 C 2.528105 2.705706 2.379575 1.345349 0.000000 6 C 1.520547 2.460276 2.585364 2.402985 1.487480 7 H 3.443420 2.194393 1.116252 2.197979 3.347147 8 H 2.172339 1.122121 2.137845 2.408747 2.737446 9 H 2.184383 1.118027 2.241535 3.395299 3.816145 10 H 1.127127 2.144993 2.926329 3.727659 3.403704 11 H 1.114995 2.205067 3.447808 3.731498 3.144396 12 H 4.011572 3.282197 2.275248 1.093008 2.175808 13 H 3.399150 3.702047 3.435030 2.170380 1.097822 14 H 2.247133 3.473291 3.688231 3.368098 2.201797 15 C 2.425637 3.027104 2.526758 2.809642 2.454784 16 H 2.659396 3.542827 3.352515 3.857589 3.415477 17 C 2.770398 2.550439 1.532821 2.441735 2.860816 18 H 3.098275 2.841979 2.181942 3.425450 3.863402 19 C 4.191089 3.887572 2.507456 2.904752 3.491244 20 C 3.816376 4.317231 3.461352 3.283497 2.903842 21 O 4.643627 5.354608 4.614871 4.223307 3.581465 22 O 5.237359 4.681912 3.215331 3.669403 4.503616 23 O 4.605978 4.670816 3.424578 3.305029 3.454192 6 7 8 9 10 6 C 0.000000 7 H 3.700557 0.000000 8 H 2.921943 2.600627 0.000000 9 H 3.413971 2.489702 1.812871 0.000000 10 H 2.159895 3.797035 3.063723 2.366256 0.000000 11 H 2.221805 4.343215 2.450909 2.681330 1.786994 12 H 3.444888 2.513695 3.090829 4.189905 4.802286 13 H 2.235795 4.328439 3.530429 4.819270 4.311714 14 H 1.109718 4.804261 3.861273 4.361501 2.688166 15 C 1.630018 3.506741 3.844785 3.741840 2.379136 16 H 2.234538 4.278216 4.475535 4.035324 2.159896 17 C 2.556576 2.200305 3.447789 3.061099 2.729203 18 H 3.305859 2.540353 3.887925 2.941885 2.686097 19 C 3.605303 2.789787 4.605848 4.431701 4.209241 20 C 2.627372 4.308051 4.982909 5.116847 3.868469 21 O 3.302055 5.496284 5.942318 6.199975 4.704518 22 O 4.774981 3.065904 5.335408 5.078629 5.237633 23 O 3.592485 3.956159 5.308981 5.395703 4.679986 11 12 13 14 15 11 H 0.000000 12 H 4.740085 0.000000 13 H 3.784681 2.620237 0.000000 14 H 2.572382 4.332225 2.495907 0.000000 15 C 3.418413 3.752470 3.287593 2.175571 0.000000 16 H 3.518959 4.838461 4.193700 2.438956 1.114895 17 C 3.884910 3.228607 3.882690 3.466087 1.537144 18 H 4.164074 4.194147 4.916300 4.151600 2.222311 19 C 5.292105 3.268000 4.303986 4.380835 2.400921 20 C 4.738409 3.933389 3.387861 2.838226 1.505668 21 O 5.416016 4.798409 3.737033 3.103112 2.511301 22 O 6.338627 3.736680 5.278379 5.594106 3.615869 23 O 5.634277 3.643208 3.988306 4.067888 2.393203 16 17 18 19 20 16 H 0.000000 17 C 2.231018 0.000000 18 H 2.416660 1.116067 0.000000 19 C 3.157892 1.522123 2.166116 0.000000 20 C 2.148011 2.418781 3.221360 2.290034 0.000000 21 O 2.863040 3.637077 4.389485 3.418381 1.228775 22 O 4.301266 2.522662 2.856698 1.228637 3.417394 23 O 3.140910 2.410475 3.195670 1.401638 1.405136 21 22 23 21 O 0.000000 22 O 4.442123 0.000000 23 O 2.238376 2.235538 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311245 0.622358 -0.765045 2 6 0 -2.423350 -0.814019 -0.286448 3 6 0 -1.025957 -1.278633 0.167767 4 6 0 -0.839930 -0.571342 1.488365 5 6 0 -1.002682 0.760761 1.393617 6 6 0 -1.197140 1.296809 0.019777 7 1 0 -0.999777 -2.390341 0.264926 8 1 0 -3.071296 -0.860675 0.628508 9 1 0 -2.884855 -1.463016 -1.071176 10 1 0 -2.014330 0.594087 -1.851994 11 1 0 -3.283773 1.166715 -0.732190 12 1 0 -0.541491 -1.120256 2.385190 13 1 0 -0.954622 1.462913 2.236165 14 1 0 -1.125735 2.400534 -0.070594 15 6 0 0.110137 0.762923 -0.794440 16 1 0 0.061664 1.189552 -1.823337 17 6 0 0.081717 -0.773651 -0.763680 18 1 0 -0.038976 -1.224576 -1.777437 19 6 0 1.449633 -1.140769 -0.206108 20 6 0 1.419897 1.148603 -0.159763 21 8 0 1.970630 2.228680 0.040279 22 8 0 2.040742 -2.211105 -0.085618 23 8 0 2.149467 0.003277 0.201299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3080117 0.8871433 0.6636987 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7441503255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000852 -0.000667 0.000143 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.141693964049 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006379822 -0.000281283 0.001599365 2 6 -0.002150596 -0.002066001 -0.003364673 3 6 0.000697910 -0.003497527 0.009186436 4 6 0.003850979 0.001894553 -0.002924885 5 6 0.002533748 0.003816048 0.010788054 6 6 0.020569417 -0.005083610 -0.050954367 7 1 0.001583250 -0.000639506 -0.001799353 8 1 -0.005838787 -0.001117217 0.001134007 9 1 0.004063903 -0.000303224 -0.002455573 10 1 -0.003317090 0.002848080 0.001628724 11 1 0.003903169 -0.000349179 0.005142309 12 1 -0.003264053 -0.001270826 0.002524872 13 1 -0.000234019 -0.000734572 -0.001156169 14 1 -0.005219909 0.002765784 0.009612305 15 6 -0.007915378 0.009253949 0.027086548 16 1 -0.000566271 -0.000511609 -0.002238642 17 6 0.004948138 -0.004854456 -0.002245741 18 1 -0.001645645 0.000771557 -0.001658738 19 6 0.005769433 -0.010127676 -0.005727397 20 6 0.008670232 0.009142423 -0.001563899 21 8 -0.008620130 -0.019039868 0.002231410 22 8 -0.006720413 0.018015340 0.007600226 23 8 -0.004718066 0.001368820 -0.002444819 ------------------------------------------------------------------- Cartesian Forces: Max 0.050954367 RMS 0.009186563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022713225 RMS 0.003571727 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.39D-02 DEPred=-2.39D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-01 DXNew= 1.4270D+00 2.3243D+00 Trust test= 1.00D+00 RLast= 7.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00401 0.00455 0.00743 0.00842 0.01132 Eigenvalues --- 0.01203 0.01687 0.02026 0.02188 0.02691 Eigenvalues --- 0.03212 0.03471 0.03998 0.04538 0.04903 Eigenvalues --- 0.05325 0.05428 0.05483 0.05789 0.05933 Eigenvalues --- 0.06070 0.07005 0.07229 0.07426 0.07744 Eigenvalues --- 0.08074 0.08376 0.08963 0.10672 0.11254 Eigenvalues --- 0.12833 0.15662 0.15989 0.16138 0.18653 Eigenvalues --- 0.20149 0.23042 0.23690 0.24970 0.25926 Eigenvalues --- 0.26635 0.27475 0.27905 0.29084 0.30387 Eigenvalues --- 0.31250 0.32359 0.36150 0.37071 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37243 0.39829 0.41765 0.50704 Eigenvalues --- 0.56887 0.80210 0.97854 RFO step: Lambda=-1.42028422D-02 EMin= 4.00616058D-03 Quartic linear search produced a step of 0.57740. Iteration 1 RMS(Cart)= 0.05187348 RMS(Int)= 0.00566340 Iteration 2 RMS(Cart)= 0.00444107 RMS(Int)= 0.00434413 Iteration 3 RMS(Cart)= 0.00003278 RMS(Int)= 0.00434404 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00434404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86890 0.00263 0.00151 0.01281 0.01315 2.88205 R2 2.87342 0.00578 -0.00431 0.02833 0.02451 2.89792 R3 2.12996 -0.00001 0.00342 0.00153 0.00496 2.13492 R4 2.10704 0.00038 -0.00027 0.00320 0.00294 2.10997 R5 2.91219 0.00103 0.01767 -0.00456 0.01282 2.92501 R6 2.12050 0.00114 0.00492 0.00466 0.00958 2.13009 R7 2.11276 -0.00211 -0.00013 -0.00562 -0.00574 2.10702 R8 2.85270 0.00179 0.00346 0.00599 0.00786 2.86056 R9 2.10941 0.00076 0.00108 0.00423 0.00531 2.11472 R10 2.89661 0.00063 -0.02314 0.01821 -0.00322 2.89339 R11 2.54234 0.00173 -0.00358 0.00562 0.00254 2.54488 R12 2.06549 -0.00040 -0.00232 0.00032 -0.00200 2.06349 R13 2.81093 0.00625 0.01501 0.01958 0.03652 2.84744 R14 2.07458 -0.00128 -0.00069 -0.00316 -0.00385 2.07074 R15 2.09706 0.00252 0.00294 0.00969 0.01264 2.10970 R16 3.08029 -0.02271 -0.08394 -0.13024 -0.21584 2.86444 R17 2.10685 0.00156 -0.00384 0.00833 0.00449 2.11134 R18 2.90478 0.00372 0.00055 0.01553 0.01597 2.92075 R19 2.84530 -0.00251 0.00779 -0.01610 -0.00857 2.83673 R20 2.10906 0.00200 -0.00260 0.00981 0.00721 2.11627 R21 2.87639 -0.00430 0.00432 -0.02116 -0.01666 2.85973 R22 2.32179 -0.02058 0.02024 -0.04265 -0.02240 2.29938 R23 2.64871 -0.00582 0.01676 -0.02955 -0.01248 2.63623 R24 2.32205 -0.02088 0.01948 -0.04295 -0.02347 2.29858 R25 2.65532 -0.00625 0.02132 -0.03267 -0.01129 2.64403 A1 1.88710 0.00094 0.01050 0.01534 0.02144 1.90854 A2 1.87521 0.00169 0.00792 0.01371 0.02137 1.89658 A3 1.96949 -0.00145 -0.00690 -0.01197 -0.01583 1.95367 A4 1.89216 -0.00217 -0.00897 -0.00945 -0.01766 1.87450 A5 1.99031 0.00048 0.00673 -0.01700 -0.00899 1.98133 A6 1.84463 0.00051 -0.00979 0.01074 0.00025 1.84489 A7 1.88726 -0.00054 0.00005 0.00492 -0.00211 1.88515 A8 1.91668 -0.00031 -0.02227 0.00436 -0.01615 1.90053 A9 1.93738 0.00110 0.02142 0.00264 0.02618 1.96355 A10 1.84495 0.00038 0.00072 0.01533 0.01786 1.86281 A11 1.98905 0.00004 0.01095 -0.01951 -0.00696 1.98209 A12 1.88579 -0.00073 -0.01273 -0.00660 -0.02006 1.86573 A13 1.80115 0.00246 -0.00680 0.01701 0.00662 1.80777 A14 1.92536 0.00050 0.00935 0.00600 0.01591 1.94127 A15 1.95718 -0.00360 0.00308 -0.03351 -0.02983 1.92735 A16 1.96882 -0.00021 0.00701 0.00671 0.01481 1.98362 A17 1.86313 -0.00070 0.01341 0.00382 0.01877 1.88189 A18 1.94341 0.00146 -0.02420 0.00036 -0.02479 1.91862 A19 1.96861 0.00049 -0.00699 0.00588 -0.00387 1.96474 A20 2.11313 -0.00099 -0.00100 -0.00846 -0.00850 2.10463 A21 2.19948 0.00056 0.00869 0.00448 0.01412 2.21360 A22 2.02382 -0.00143 -0.01261 -0.00546 -0.01703 2.00679 A23 2.18211 0.00065 0.00427 0.00442 0.00809 2.19020 A24 2.07610 0.00077 0.00788 0.00242 0.00959 2.08569 A25 1.99616 -0.00172 -0.03746 -0.01839 -0.07085 1.92531 A26 2.03340 -0.00156 -0.04258 -0.02853 -0.09835 1.93504 A27 1.75638 -0.00007 0.06476 0.00791 0.07404 1.83042 A28 2.01001 -0.00150 -0.02196 -0.01757 -0.07235 1.93766 A29 1.81159 0.00337 0.03960 0.02757 0.07101 1.88260 A30 1.80645 0.00342 0.07935 0.05480 0.14297 1.94942 A31 1.87631 -0.00095 -0.00257 0.01213 0.01049 1.88679 A32 1.87820 0.00354 -0.01355 0.01971 0.00358 1.88178 A33 1.98580 0.00027 -0.00570 0.00077 -0.00403 1.98177 A34 1.98252 -0.00047 0.01320 -0.01510 -0.00126 1.98126 A35 1.90584 0.00101 0.00880 -0.00356 0.00469 1.91054 A36 1.83766 -0.00338 0.00024 -0.01466 -0.01428 1.82338 A37 1.93355 -0.00110 0.01193 -0.00492 0.00642 1.93997 A38 1.91847 0.00018 -0.00701 0.00297 -0.00403 1.91443 A39 1.92556 0.00129 -0.00763 0.01625 0.00913 1.93470 A40 1.96893 0.00026 -0.00265 -0.00762 -0.00981 1.95912 A41 1.80474 -0.00075 0.00951 -0.00705 0.00199 1.80673 A42 1.90972 0.00014 -0.00345 0.00062 -0.00309 1.90663 A43 2.31639 0.00076 0.01604 0.00178 0.01787 2.33426 A44 1.93727 0.00146 -0.00549 0.01081 0.00491 1.94218 A45 2.02900 -0.00220 -0.01074 -0.01162 -0.02231 2.00669 A46 2.32356 0.00086 0.01625 0.00305 0.01960 2.34316 A47 1.92963 0.00247 -0.00223 0.01405 0.01082 1.94045 A48 2.02853 -0.00335 -0.01459 -0.01531 -0.02955 1.99899 A49 1.90855 0.00028 0.00088 -0.00235 -0.00200 1.90655 D1 -0.52932 0.00397 0.08819 0.07306 0.16156 -0.36776 D2 1.47583 0.00396 0.07695 0.09626 0.17305 1.64888 D3 -2.72319 0.00355 0.06073 0.09253 0.15389 -2.56930 D4 1.50957 0.00279 0.08710 0.07712 0.16382 1.67339 D5 -2.76846 0.00278 0.07586 0.10032 0.17531 -2.59315 D6 -0.68430 0.00237 0.05964 0.09659 0.15615 -0.52815 D7 -2.74729 0.00366 0.07629 0.09210 0.16841 -2.57888 D8 -0.74214 0.00365 0.06506 0.11531 0.17990 -0.56224 D9 1.34203 0.00325 0.04884 0.11157 0.16074 1.50276 D10 -0.52103 -0.00326 -0.11986 -0.05916 -0.17310 -0.69413 D11 -2.93623 0.00336 0.07147 0.02886 0.08840 -2.84783 D12 1.40887 -0.00003 -0.04891 -0.02964 -0.08018 1.32869 D13 -2.54893 -0.00460 -0.13013 -0.07849 -0.20025 -2.74918 D14 1.31906 0.00202 0.06120 0.00953 0.06125 1.38030 D15 -0.61903 -0.00138 -0.05918 -0.04897 -0.10733 -0.72636 D16 1.68484 -0.00407 -0.11591 -0.07525 -0.18366 1.50118 D17 -0.73036 0.00255 0.07542 0.01277 0.07783 -0.65253 D18 -2.66845 -0.00085 -0.04495 -0.04572 -0.09074 -2.75919 D19 1.29981 -0.00164 -0.02109 -0.04328 -0.06439 1.23542 D20 -2.87584 -0.00024 -0.01210 -0.02274 -0.03475 -2.91059 D21 -0.69890 -0.00059 -0.03435 -0.04231 -0.07654 -0.77544 D22 -0.75200 -0.00122 0.00446 -0.05866 -0.05380 -0.80580 D23 1.35554 0.00019 0.01345 -0.03811 -0.02416 1.33138 D24 -2.75071 -0.00017 -0.00880 -0.05768 -0.06595 -2.81666 D25 -2.82026 -0.00059 0.01346 -0.04968 -0.03688 -2.85714 D26 -0.71272 0.00081 0.02245 -0.02914 -0.00724 -0.71997 D27 1.46422 0.00046 0.00020 -0.04870 -0.04903 1.41518 D28 -0.95638 -0.00024 -0.02222 -0.01807 -0.03903 -0.99540 D29 2.24871 -0.00115 -0.03255 -0.04885 -0.08143 2.16728 D30 -3.03405 -0.00224 -0.03277 -0.03900 -0.07014 -3.10418 D31 0.17104 -0.00315 -0.04310 -0.06978 -0.11254 0.05850 D32 1.10914 -0.00346 -0.01613 -0.04629 -0.06155 1.04759 D33 -1.96895 -0.00437 -0.02646 -0.07708 -0.10396 -2.07291 D34 1.05886 0.00084 0.00550 0.01130 0.01524 1.07410 D35 -1.12898 0.00116 0.00539 0.02247 0.02620 -1.10279 D36 3.04664 0.00004 0.01949 0.00934 0.02681 3.07345 D37 -0.90158 0.00009 0.00462 0.00547 0.01193 -0.88965 D38 -3.08942 0.00041 0.00450 0.01664 0.02288 -3.06654 D39 1.08621 -0.00070 0.01860 0.00351 0.02349 1.10970 D40 -3.05740 -0.00009 0.00164 -0.00562 -0.00330 -3.06070 D41 1.03795 0.00023 0.00152 0.00554 0.00765 1.04560 D42 -1.06961 -0.00088 0.01562 -0.00758 0.00826 -1.06135 D43 -0.09970 -0.00161 -0.01570 0.01635 -0.00141 -0.10111 D44 3.09436 -0.00135 -0.00249 -0.01464 -0.01952 3.07484 D45 2.97465 -0.00071 -0.00535 0.04840 0.04315 3.01780 D46 -0.11448 -0.00045 0.00786 0.01741 0.02505 -0.08944 D47 0.92208 0.00182 0.09288 0.00699 0.09182 1.01390 D48 -2.93595 -0.00473 -0.10045 -0.08448 -0.18116 -3.11711 D49 -0.97428 0.00072 0.00779 -0.01018 -0.00170 -0.97598 D50 -2.26861 0.00157 0.08048 0.03607 0.10878 -2.15984 D51 0.15655 -0.00498 -0.11285 -0.05540 -0.16420 -0.00765 D52 2.11822 0.00048 -0.00461 0.01890 0.01526 2.13348 D53 1.13702 0.00031 0.01019 -0.00854 0.00297 1.13999 D54 -1.00467 -0.00063 0.00375 -0.00889 -0.00379 -1.00846 D55 -3.03353 0.00110 0.01589 -0.00402 0.01376 -3.01977 D56 -3.07650 -0.00042 0.00124 -0.01592 -0.01454 -3.09104 D57 1.06501 -0.00136 -0.00521 -0.01627 -0.02131 1.04370 D58 -0.96386 0.00037 0.00694 -0.01139 -0.00376 -0.96761 D59 -0.97136 0.00080 0.01697 -0.00036 0.01422 -0.95714 D60 -3.11305 -0.00014 0.01052 -0.00071 0.00746 -3.10558 D61 1.14128 0.00159 0.02267 0.00416 0.02501 1.16629 D62 -0.13851 0.00069 0.00061 0.01455 0.01519 -0.12333 D63 2.02063 0.00028 -0.00145 0.00909 0.00753 2.02816 D64 -2.20132 0.00012 -0.00112 0.00180 0.00024 -2.20109 D65 -2.21337 -0.00023 0.00477 -0.00474 0.00041 -2.21295 D66 -0.05423 -0.00064 0.00271 -0.01020 -0.00724 -0.06147 D67 2.00701 -0.00080 0.00304 -0.01749 -0.01454 1.99247 D68 1.98540 0.00100 -0.01320 0.01770 0.00464 1.99004 D69 -2.13865 0.00059 -0.01527 0.01224 -0.00302 -2.14167 D70 -0.07742 0.00043 -0.01493 0.00495 -0.01031 -0.08773 D71 -1.12923 0.00180 -0.00253 0.05128 0.04733 -1.08191 D72 2.07432 0.00229 0.01337 0.01389 0.02551 2.09983 D73 0.96682 0.00148 -0.00325 0.06472 0.06141 1.02823 D74 -2.11281 0.00198 0.01265 0.02733 0.03959 -2.07322 D75 3.10151 -0.00050 0.01710 0.03624 0.05413 -3.12755 D76 0.02188 0.00000 0.03300 -0.00116 0.03231 0.05419 D77 1.22335 0.00011 -0.01487 -0.03759 -0.05209 1.17126 D78 -1.95558 0.00055 -0.02326 -0.00420 -0.02690 -1.98248 D79 -2.99148 -0.00097 0.00072 -0.03953 -0.03906 -3.03054 D80 0.11278 -0.00054 -0.00767 -0.00614 -0.01387 0.09891 D81 -0.88944 -0.00102 0.00120 -0.05198 -0.05087 -0.94031 D82 2.21482 -0.00058 -0.00719 -0.01860 -0.02568 2.18914 D83 -0.10421 0.00051 0.02951 0.00547 0.03519 -0.06902 D84 3.00680 0.00093 0.02302 0.03304 0.05609 3.06289 D85 0.04999 -0.00042 -0.03902 -0.00323 -0.04294 0.00704 D86 -3.04120 -0.00014 -0.02672 -0.03416 -0.06174 -3.10294 Item Value Threshold Converged? Maximum Force 0.022713 0.000450 NO RMS Force 0.003572 0.000300 NO Maximum Displacement 0.239205 0.001800 NO RMS Displacement 0.052341 0.001200 NO Predicted change in Energy=-1.342485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159374 0.724906 -0.172139 2 6 0 -1.068445 -0.780068 0.057573 3 6 0 0.322970 -1.254894 -0.426520 4 6 0 1.272029 -0.684636 0.605715 5 6 0 1.170844 0.653594 0.717462 6 6 0 0.254464 1.308268 -0.283591 7 1 0 0.364947 -2.370243 -0.507338 8 1 0 -1.113468 -0.983566 1.165330 9 1 0 -1.915845 -1.334878 -0.408578 10 1 0 -1.679670 0.909432 -1.157824 11 1 0 -1.789164 1.227538 0.600783 12 1 0 1.955657 -1.337310 1.152548 13 1 0 1.713630 1.274575 1.438930 14 1 0 0.239359 2.416292 -0.147889 15 6 0 0.727411 0.920014 -1.670395 16 1 0 0.083394 1.445852 -2.416743 17 6 0 0.663866 -0.620538 -1.777704 18 1 0 -0.070928 -0.961796 -2.550850 19 6 0 2.061366 -1.002624 -2.214852 20 6 0 2.167768 1.254946 -1.928439 21 8 0 2.805825 2.289993 -1.961266 22 8 0 2.580306 -2.050005 -2.552863 23 8 0 2.906476 0.107092 -2.235670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525117 0.000000 3 C 2.486294 1.547850 0.000000 4 C 2.916091 2.405699 1.513743 0.000000 5 C 2.495273 2.739572 2.381157 1.346695 0.000000 6 C 1.533516 2.495521 2.568057 2.407897 1.506803 7 H 3.466389 2.214135 1.119061 2.214262 3.360535 8 H 2.170208 1.127193 2.161240 2.468426 2.845867 9 H 2.207003 1.114987 2.240315 3.407954 3.840525 10 H 1.129749 2.169146 3.038039 3.789941 3.421634 11 H 1.116550 2.201135 3.417444 3.609340 3.017395 12 H 3.963703 3.264151 2.272865 1.091951 2.183789 13 H 3.339435 3.724197 3.436866 2.174343 1.095787 14 H 2.194955 3.459665 3.682693 3.354114 2.173384 15 C 2.417187 3.016828 2.537917 2.837638 2.443250 16 H 2.665048 3.521888 3.363393 3.884210 3.410786 17 C 2.777096 2.528753 1.531116 2.460622 2.847155 18 H 3.112546 2.798560 2.180331 3.441549 3.851408 19 C 4.186908 3.874167 2.506750 2.946145 3.483469 20 C 3.799395 4.307969 3.458082 3.314553 2.890721 21 O 4.623124 5.339565 4.591975 4.217860 3.539286 22 O 5.230026 4.662671 3.201422 3.681363 4.471136 23 O 4.601193 4.673971 3.435481 3.372197 3.468727 6 7 8 9 10 6 C 0.000000 7 H 3.686965 0.000000 8 H 3.036957 2.628003 0.000000 9 H 3.422292 2.506740 1.801226 0.000000 10 H 2.159683 3.919166 3.049765 2.377830 0.000000 11 H 2.228239 4.337298 2.379970 2.756961 1.790496 12 H 3.457692 2.520422 3.089470 4.174403 4.858114 13 H 2.257737 4.346447 3.628573 4.836901 4.288466 14 H 1.116405 4.801655 3.887636 4.334067 2.640695 15 C 1.515798 3.508543 3.879921 3.696420 2.461073 16 H 2.144419 4.276410 4.490634 3.970157 2.231820 17 C 2.473919 2.182808 3.457189 3.006609 2.866570 18 H 3.224831 2.519852 3.859710 2.851708 2.833737 19 C 3.512106 2.768361 4.637409 4.380779 4.332277 20 C 2.523707 4.290883 5.034764 5.068832 3.939036 21 O 3.207463 5.457984 5.987708 6.151804 4.761421 22 O 4.673022 3.032250 5.348478 5.032368 5.371387 23 O 3.505225 3.947617 5.377386 5.354653 4.778936 11 12 13 14 15 11 H 0.000000 12 H 4.572370 0.000000 13 H 3.601981 2.638662 0.000000 14 H 2.467499 4.327394 2.448466 0.000000 15 C 3.403816 3.817474 3.281194 2.189763 0.000000 16 H 3.558033 4.898082 4.189656 2.472605 1.117273 17 C 3.884577 3.281595 3.878169 3.472584 1.545592 18 H 4.204558 4.238304 4.909618 4.157159 2.225704 19 C 5.265739 3.385642 4.319338 4.391017 2.402584 20 C 4.696277 4.032030 3.397910 2.870163 1.501131 21 O 5.367199 4.855508 3.712855 3.145001 2.506243 22 O 6.307141 3.824682 5.266723 5.586746 3.610123 23 O 5.599097 3.803995 4.035911 4.099358 2.393471 16 17 18 19 20 16 H 0.000000 17 C 2.239484 0.000000 18 H 2.416313 1.119881 0.000000 19 C 3.154072 1.513306 2.158991 0.000000 20 C 2.149302 2.408709 3.211401 2.278152 0.000000 21 O 2.886462 3.618408 4.381489 3.385241 1.216355 22 O 4.298153 2.513362 2.865876 1.216781 3.388627 23 O 3.129674 2.401765 3.179118 1.395031 1.399160 21 22 23 21 O 0.000000 22 O 4.385936 0.000000 23 O 2.202382 2.204556 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307276 0.654759 -0.729743 2 6 0 -2.419507 -0.812856 -0.330381 3 6 0 -1.033407 -1.277906 0.177848 4 6 0 -0.883389 -0.564040 1.504236 5 6 0 -0.990610 0.773212 1.386563 6 6 0 -1.096034 1.281110 -0.028139 7 1 0 -0.985218 -2.392899 0.260106 8 1 0 -3.130508 -0.900959 0.539836 9 1 0 -2.829915 -1.447919 -1.149807 10 1 0 -2.120849 0.713455 -1.842457 11 1 0 -3.260299 1.209113 -0.553328 12 1 0 -0.689010 -1.127107 2.419402 13 1 0 -0.974985 1.488178 2.216821 14 1 0 -1.156184 2.395679 -0.050025 15 6 0 0.106251 0.769674 -0.796635 16 1 0 0.060028 1.187460 -1.831825 17 6 0 0.073408 -0.774951 -0.752911 18 1 0 -0.055408 -1.225306 -1.770124 19 6 0 1.438838 -1.142685 -0.213960 20 6 0 1.419553 1.134921 -0.167963 21 8 0 1.979190 2.186297 0.078884 22 8 0 2.024313 -2.197376 -0.054582 23 8 0 2.158421 -0.007311 0.159187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3217973 0.8911457 0.6688624 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6849965100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001276 0.001605 0.003786 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.152015617388 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9968 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 -0.009417968 -0.004341013 -0.006574492 2 6 0.005971738 0.001774819 0.002062899 3 6 -0.003407464 -0.001287862 0.009413539 4 6 -0.001893570 0.002924974 -0.005775205 5 6 0.001990735 -0.001274352 0.001854532 6 6 -0.003502763 0.006386735 0.021707473 7 1 0.000931083 0.001455196 0.001381724 8 1 -0.002521715 -0.001037571 -0.002541346 9 1 0.002869952 0.001150200 -0.004319020 10 1 -0.001221150 0.000091076 0.003509936 11 1 0.005199805 -0.000615744 0.003347363 12 1 -0.002201277 -0.000435607 0.001985848 13 1 -0.000291072 -0.000219160 -0.001496093 14 1 0.000258936 0.002185257 -0.000840983 15 6 -0.000510236 -0.001445418 -0.004707899 16 1 -0.000237884 -0.001520417 -0.006026264 17 6 -0.000339785 -0.006114171 -0.007321287 18 1 -0.000717030 0.001305759 -0.000161855 19 6 0.000607639 0.002675496 0.000924098 20 6 0.006455970 -0.003570844 -0.004185405 21 8 0.002244364 0.009858619 0.001179300 22 8 0.000991301 -0.009069318 -0.001586196 23 8 -0.001259608 0.001123347 -0.001830669 ------------------------------------------------------------------- Cartesian Forces: Max 0.021707473 RMS 0.004541752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018240351 RMS 0.002518273 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.03D-02 DEPred=-1.34D-02 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-01 DXNew= 2.4000D+00 2.4915D+00 Trust test= 7.69D-01 RLast= 8.30D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00392 0.00447 0.00672 0.00826 0.01134 Eigenvalues --- 0.01205 0.01739 0.02031 0.02219 0.03024 Eigenvalues --- 0.03285 0.03707 0.04087 0.04628 0.04814 Eigenvalues --- 0.05171 0.05288 0.05422 0.05438 0.05907 Eigenvalues --- 0.06089 0.06896 0.07363 0.07731 0.07815 Eigenvalues --- 0.08371 0.08451 0.08751 0.10424 0.11015 Eigenvalues --- 0.12975 0.15895 0.16010 0.16213 0.18701 Eigenvalues --- 0.21800 0.23228 0.23793 0.24991 0.25642 Eigenvalues --- 0.26892 0.27798 0.28887 0.29133 0.30650 Eigenvalues --- 0.31411 0.32838 0.36110 0.37082 0.37175 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37240 0.37317 0.39837 0.41769 0.51415 Eigenvalues --- 0.57099 0.80213 0.99905 RFO step: Lambda=-6.62897253D-03 EMin= 3.91863348D-03 Quartic linear search produced a step of -0.06893. Iteration 1 RMS(Cart)= 0.04661741 RMS(Int)= 0.00152956 Iteration 2 RMS(Cart)= 0.00180452 RMS(Int)= 0.00030166 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00030166 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88205 -0.00265 -0.00091 -0.00416 -0.00471 2.87734 R2 2.89792 0.00377 -0.00169 0.00794 0.00664 2.90456 R3 2.13492 -0.00249 -0.00034 -0.00704 -0.00739 2.12753 R4 2.10997 -0.00089 -0.00020 -0.00384 -0.00404 2.10593 R5 2.92501 -0.00457 -0.00088 -0.02295 -0.02408 2.90094 R6 2.13009 -0.00221 -0.00066 -0.00627 -0.00693 2.12315 R7 2.10702 -0.00095 0.00040 -0.00541 -0.00502 2.10200 R8 2.86056 -0.00216 -0.00054 -0.00676 -0.00713 2.85343 R9 2.11472 -0.00152 -0.00037 -0.00499 -0.00535 2.10937 R10 2.89339 0.00596 0.00022 0.00571 0.00552 2.89891 R11 2.54488 -0.00032 -0.00018 -0.00448 -0.00467 2.54021 R12 2.06349 -0.00012 0.00014 -0.00134 -0.00120 2.06228 R13 2.84744 -0.00043 -0.00252 -0.00184 -0.00455 2.84290 R14 2.07074 -0.00125 0.00027 -0.00452 -0.00426 2.06648 R15 2.10970 0.00206 -0.00087 0.00430 0.00343 2.11313 R16 2.86444 0.01824 0.01488 0.04478 0.05991 2.92435 R17 2.11134 0.00345 -0.00031 0.00579 0.00548 2.11682 R18 2.92075 0.00408 -0.00110 0.00272 0.00118 2.92193 R19 2.83673 0.00780 0.00059 0.01983 0.02053 2.85726 R20 2.11627 0.00018 -0.00050 -0.00065 -0.00115 2.11512 R21 2.85973 0.00255 0.00115 0.00099 0.00195 2.86169 R22 2.29938 0.00867 0.00154 0.00364 0.00519 2.30457 R23 2.63623 0.00472 0.00086 0.00480 0.00569 2.64192 R24 2.29858 0.00953 0.00162 0.00439 0.00601 2.30459 R25 2.64403 0.00296 0.00078 0.00169 0.00267 2.64670 A1 1.90854 -0.00186 -0.00148 0.01070 0.00854 1.91708 A2 1.89658 0.00024 -0.00147 0.00944 0.00834 1.90492 A3 1.95367 0.00106 0.00109 -0.01025 -0.00946 1.94421 A4 1.87450 0.00165 0.00122 0.00497 0.00606 1.88056 A5 1.98133 -0.00138 0.00062 -0.02973 -0.02873 1.95259 A6 1.84489 0.00049 -0.00002 0.01722 0.01722 1.86211 A7 1.88515 0.00417 0.00015 0.01796 0.01707 1.90222 A8 1.90053 -0.00158 0.00111 0.00586 0.00686 1.90739 A9 1.96355 -0.00056 -0.00180 -0.00882 -0.01023 1.95333 A10 1.86281 -0.00054 -0.00123 0.01211 0.01068 1.87349 A11 1.98209 -0.00275 0.00048 -0.02819 -0.02713 1.95496 A12 1.86573 0.00115 0.00138 0.00303 0.00437 1.87010 A13 1.80777 -0.00144 -0.00046 0.01833 0.01776 1.82554 A14 1.94127 0.00022 -0.00110 -0.00162 -0.00238 1.93889 A15 1.92735 0.00081 0.00206 -0.02669 -0.02521 1.90214 A16 1.98362 0.00041 -0.00102 -0.00432 -0.00545 1.97817 A17 1.88189 0.00177 -0.00129 0.01885 0.01799 1.89988 A18 1.91862 -0.00165 0.00171 -0.00404 -0.00248 1.91613 A19 1.96474 0.00269 0.00027 0.01588 0.01597 1.98071 A20 2.10463 -0.00155 0.00059 -0.00926 -0.00873 2.09590 A21 2.21360 -0.00111 -0.00097 -0.00601 -0.00704 2.20657 A22 2.00679 -0.00073 0.00117 -0.00365 -0.00299 2.00380 A23 2.19020 0.00090 -0.00056 0.00417 0.00371 2.19391 A24 2.08569 -0.00013 -0.00066 0.00033 -0.00023 2.08545 A25 1.92531 -0.00028 0.00488 -0.00902 -0.00386 1.92145 A26 1.93504 0.00087 0.00678 -0.00407 0.00410 1.93914 A27 1.83042 -0.00139 -0.00510 -0.01395 -0.01935 1.81107 A28 1.93766 0.00051 0.00499 -0.00106 0.00530 1.94296 A29 1.88260 -0.00051 -0.00489 0.00483 -0.00018 1.88243 A30 1.94942 0.00067 -0.00985 0.02277 0.01236 1.96179 A31 1.88679 0.00242 -0.00072 0.02320 0.02250 1.90929 A32 1.88178 -0.00171 -0.00025 0.01119 0.01090 1.89269 A33 1.98177 0.00158 0.00028 0.01186 0.01247 1.99424 A34 1.98126 -0.00114 0.00009 -0.03092 -0.03109 1.95016 A35 1.91054 -0.00173 -0.00032 -0.01191 -0.01272 1.89782 A36 1.82338 0.00048 0.00098 -0.00494 -0.00425 1.81913 A37 1.93997 -0.00134 -0.00044 -0.00949 -0.01037 1.92960 A38 1.91443 0.00016 0.00028 -0.00265 -0.00237 1.91206 A39 1.93470 0.00107 -0.00063 0.01409 0.01362 1.94831 A40 1.95912 0.00021 0.00068 -0.01020 -0.00969 1.94943 A41 1.80673 0.00067 -0.00014 0.00797 0.00803 1.81476 A42 1.90663 -0.00072 0.00021 0.00142 0.00168 1.90831 A43 2.33426 -0.00335 -0.00123 -0.01160 -0.01263 2.32163 A44 1.94218 -0.00073 -0.00034 -0.00154 -0.00255 1.93963 A45 2.00669 0.00407 0.00154 0.01289 0.01462 2.02131 A46 2.34316 -0.00276 -0.00135 -0.01173 -0.01301 2.33015 A47 1.94045 -0.00254 -0.00075 -0.00229 -0.00318 1.93727 A48 1.99899 0.00530 0.00204 0.01413 0.01625 2.01523 A49 1.90655 0.00223 0.00014 0.00501 0.00483 1.91138 D1 -0.36776 -0.00039 -0.01114 0.08431 0.07357 -0.29420 D2 1.64888 0.00039 -0.01193 0.11126 0.09942 1.74830 D3 -2.56930 0.00044 -0.01061 0.11347 0.10304 -2.46626 D4 1.67339 0.00069 -0.01129 0.10157 0.09057 1.76396 D5 -2.59315 0.00146 -0.01208 0.12853 0.11643 -2.47673 D6 -0.52815 0.00151 -0.01076 0.13073 0.12005 -0.40811 D7 -2.57888 0.00206 -0.01161 0.12253 0.11129 -2.46759 D8 -0.56224 0.00283 -0.01240 0.14949 0.13715 -0.42509 D9 1.50276 0.00288 -0.01108 0.15169 0.14077 1.64353 D10 -0.69413 0.00043 0.01193 -0.05674 -0.04472 -0.73885 D11 -2.84783 -0.00063 -0.00609 -0.04624 -0.05163 -2.89946 D12 1.32869 -0.00106 0.00553 -0.06292 -0.05695 1.27174 D13 -2.74918 0.00021 0.01380 -0.07652 -0.06289 -2.81206 D14 1.38030 -0.00084 -0.00422 -0.06602 -0.06979 1.31051 D15 -0.72636 -0.00127 0.00740 -0.08270 -0.07511 -0.80147 D16 1.50118 -0.00067 0.01266 -0.08402 -0.07150 1.42968 D17 -0.65253 -0.00172 -0.00537 -0.07353 -0.07841 -0.73093 D18 -2.75919 -0.00215 0.00625 -0.09021 -0.08373 -2.84291 D19 1.23542 -0.00105 0.00444 -0.06923 -0.06498 1.17044 D20 -2.91059 -0.00132 0.00240 -0.06401 -0.06183 -2.97242 D21 -0.77544 -0.00270 0.00528 -0.08883 -0.08358 -0.85902 D22 -0.80580 -0.00102 0.00371 -0.09135 -0.08769 -0.89349 D23 1.33138 -0.00129 0.00167 -0.08613 -0.08454 1.24684 D24 -2.81666 -0.00267 0.00455 -0.11095 -0.10629 -2.92295 D25 -2.85714 -0.00053 0.00254 -0.08696 -0.08450 -2.94164 D26 -0.71997 -0.00081 0.00050 -0.08174 -0.08135 -0.80131 D27 1.41518 -0.00219 0.00338 -0.10656 -0.10310 1.31209 D28 -0.99540 0.00080 0.00269 -0.00707 -0.00420 -0.99961 D29 2.16728 -0.00066 0.00561 -0.03650 -0.03071 2.13657 D30 -3.10418 0.00125 0.00483 -0.01474 -0.00996 -3.11415 D31 0.05850 -0.00021 0.00776 -0.04418 -0.03648 0.02203 D32 1.04759 0.00180 0.00424 -0.02033 -0.01617 1.03142 D33 -2.07291 0.00034 0.00717 -0.04977 -0.04269 -2.11559 D34 1.07410 0.00034 -0.00105 0.02071 0.01896 1.09306 D35 -1.10279 0.00090 -0.00181 0.04236 0.04010 -1.06269 D36 3.07345 0.00101 -0.00185 0.03328 0.03073 3.10418 D37 -0.88965 0.00067 -0.00082 0.00239 0.00139 -0.88826 D38 -3.06654 0.00124 -0.00158 0.02404 0.02253 -3.04400 D39 1.10970 0.00135 -0.00162 0.01496 0.01316 1.12286 D40 -3.06070 0.00005 0.00023 -0.00212 -0.00218 -3.06288 D41 1.04560 0.00061 -0.00053 0.01954 0.01896 1.06456 D42 -1.06135 0.00072 -0.00057 0.01045 0.00959 -1.05175 D43 -0.10111 0.00132 0.00010 0.03249 0.03268 -0.06842 D44 3.07484 0.00001 0.00135 0.00343 0.00483 3.07968 D45 3.01780 0.00288 -0.00297 0.06413 0.06120 3.07900 D46 -0.08944 0.00158 -0.00173 0.03507 0.03335 -0.05609 D47 1.01390 -0.00224 -0.00633 -0.01764 -0.02378 0.99012 D48 -3.11711 -0.00097 0.01249 -0.02992 -0.01757 -3.13467 D49 -0.97598 -0.00016 0.00012 0.00091 0.00114 -0.97484 D50 -2.15984 -0.00099 -0.00750 0.00963 0.00229 -2.15754 D51 -0.00765 0.00028 0.01132 -0.00264 0.00850 0.00085 D52 2.13348 0.00108 -0.00105 0.02819 0.02721 2.16068 D53 1.13999 -0.00037 -0.00020 -0.02571 -0.02585 1.11414 D54 -1.00846 0.00058 0.00026 -0.00887 -0.00830 -1.01676 D55 -3.01977 0.00019 -0.00095 -0.01654 -0.01727 -3.03704 D56 -3.09104 -0.00164 0.00100 -0.04084 -0.03989 -3.13093 D57 1.04370 -0.00068 0.00147 -0.02399 -0.02234 1.02136 D58 -0.96761 -0.00108 0.00026 -0.03167 -0.03131 -0.99892 D59 -0.95714 -0.00093 -0.00098 -0.02450 -0.02541 -0.98254 D60 -3.10558 0.00003 -0.00051 -0.00766 -0.00786 -3.11344 D61 1.16629 -0.00037 -0.00172 -0.01533 -0.01682 1.14946 D62 -0.12333 0.00049 -0.00105 0.02137 0.02002 -0.10331 D63 2.02816 -0.00015 -0.00052 0.00340 0.00253 2.03069 D64 -2.20109 -0.00051 -0.00002 0.00482 0.00448 -2.19661 D65 -2.21295 -0.00068 -0.00003 0.00374 0.00390 -2.20905 D66 -0.06147 -0.00132 0.00050 -0.01422 -0.01359 -0.07506 D67 1.99247 -0.00168 0.00100 -0.01281 -0.01164 1.98083 D68 1.99004 0.00173 -0.00032 0.03806 0.03773 2.02776 D69 -2.14167 0.00109 0.00021 0.02010 0.02024 -2.12143 D70 -0.08773 0.00074 0.00071 0.02151 0.02219 -0.06554 D71 -1.08191 -0.00106 -0.00326 0.02827 0.02502 -1.05689 D72 2.09983 -0.00123 -0.00176 0.02421 0.02255 2.12238 D73 1.02823 0.00186 -0.00423 0.05742 0.05315 1.08138 D74 -2.07322 0.00170 -0.00273 0.05336 0.05069 -2.02253 D75 -3.12755 -0.00012 -0.00373 0.01176 0.00800 -3.11955 D76 0.05419 -0.00028 -0.00223 0.00769 0.00553 0.05972 D77 1.17126 0.00024 0.00359 -0.01932 -0.01565 1.15561 D78 -1.98248 -0.00050 0.00185 -0.04571 -0.04364 -2.02612 D79 -3.03054 -0.00042 0.00269 -0.01905 -0.01646 -3.04700 D80 0.09891 -0.00116 0.00096 -0.04544 -0.04445 0.05446 D81 -0.94031 -0.00016 0.00351 -0.02591 -0.02258 -0.96289 D82 2.18914 -0.00090 0.00177 -0.05230 -0.05057 2.13857 D83 -0.06902 0.00102 -0.00243 0.05271 0.05032 -0.01871 D84 3.06289 0.00038 -0.00387 0.03152 0.02740 3.09030 D85 0.00704 -0.00045 0.00296 -0.03730 -0.03441 -0.02736 D86 -3.10294 -0.00042 0.00426 -0.03993 -0.03575 -3.13869 Item Value Threshold Converged? Maximum Force 0.018240 0.000450 NO RMS Force 0.002518 0.000300 NO Maximum Displacement 0.271408 0.001800 NO RMS Displacement 0.046637 0.001200 NO Predicted change in Energy=-4.257876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150352 0.731083 -0.143998 2 6 0 -1.064550 -0.780872 0.014159 3 6 0 0.335683 -1.248485 -0.406844 4 6 0 1.260165 -0.669195 0.637073 5 6 0 1.179120 0.668519 0.741398 6 6 0 0.262926 1.325035 -0.254988 7 1 0 0.384634 -2.361728 -0.472124 8 1 0 -1.195464 -1.048682 1.097416 9 1 0 -1.866493 -1.303755 -0.552201 10 1 0 -1.699690 0.972062 -1.096717 11 1 0 -1.731409 1.194373 0.686450 12 1 0 1.904730 -1.326978 1.222584 13 1 0 1.716096 1.285717 1.467030 14 1 0 0.244852 2.435043 -0.120928 15 6 0 0.726782 0.909563 -1.671665 16 1 0 0.067089 1.394428 -2.436189 17 6 0 0.678728 -0.632814 -1.769392 18 1 0 -0.063932 -0.976052 -2.533209 19 6 0 2.073459 -1.014469 -2.219159 20 6 0 2.165432 1.256904 -1.981130 21 8 0 2.783697 2.306943 -2.030476 22 8 0 2.583511 -2.075069 -2.538878 23 8 0 2.898404 0.110373 -2.312534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522623 0.000000 3 C 2.489192 1.535109 0.000000 4 C 2.895072 2.409315 1.509969 0.000000 5 C 2.492846 2.768333 2.388462 1.344222 0.000000 6 C 1.537027 2.503893 2.579024 2.401503 1.504397 7 H 3.468332 2.199025 1.116229 2.204890 3.359501 8 H 2.170416 1.123525 2.155721 2.527062 2.951979 9 H 2.195462 1.112332 2.207661 3.404854 3.852146 10 H 1.125840 2.170305 3.090226 3.802696 3.429045 11 H 1.114410 2.190495 3.381674 3.524889 2.958162 12 H 3.928954 3.251945 2.263427 1.091313 2.177167 13 H 3.334600 3.756810 3.440803 2.172184 1.093534 14 H 2.202410 3.474895 3.695724 3.352868 2.176481 15 C 2.426779 2.984701 2.531778 2.847322 2.466897 16 H 2.678868 3.466518 3.342960 3.889333 3.443925 17 C 2.801367 2.498398 1.534037 2.475978 2.871921 18 H 3.130966 2.743795 2.180674 3.449359 3.869476 19 C 4.212625 3.858676 2.521729 2.989769 3.520965 20 C 3.827005 4.308886 3.478985 3.374070 2.954855 21 O 4.638845 5.340800 4.611944 4.277191 3.597553 22 O 5.248969 4.636949 3.206484 3.716771 4.501089 23 O 4.634680 4.681114 3.470690 3.462908 3.548798 6 7 8 9 10 6 C 0.000000 7 H 3.695157 0.000000 8 H 3.096842 2.585393 0.000000 9 H 3.396071 2.488633 1.799050 0.000000 10 H 2.164476 3.981040 3.025206 2.345989 0.000000 11 H 2.209242 4.297184 2.342525 2.791621 1.797251 12 H 3.451364 2.500687 3.115175 4.168036 4.863803 13 H 2.253574 4.340157 3.750096 4.859795 4.282379 14 H 1.118220 4.811641 3.961719 4.315367 2.621778 15 C 1.547499 3.501043 3.898405 3.588461 2.494441 16 H 2.191075 4.250541 4.477633 3.816851 2.257009 17 C 2.509878 2.181407 3.450237 2.899977 2.947031 18 H 3.254555 2.523763 3.803561 2.698334 2.921363 19 C 3.550955 2.778375 4.656899 4.287851 4.409403 20 C 2.569774 4.306139 5.107720 4.985503 3.975235 21 O 3.235860 5.475441 6.072698 6.070149 4.770175 22 O 4.707651 3.031287 5.343853 4.933999 5.450747 23 O 3.557337 3.977114 5.452608 5.272834 4.833548 11 12 13 14 15 11 H 0.000000 12 H 4.457146 0.000000 13 H 3.535950 2.630876 0.000000 14 H 2.469156 4.325854 2.450943 0.000000 15 C 3.418264 3.842700 3.312346 2.228033 0.000000 16 H 3.609086 4.916258 4.238651 2.544585 1.120173 17 C 3.895964 3.307093 3.902733 3.509620 1.546217 18 H 4.225805 4.254969 4.928084 4.189274 2.218790 19 C 5.272435 3.460018 4.359650 4.432326 2.411470 20 C 4.722846 4.124099 3.477432 2.921813 1.511995 21 O 5.385693 4.955842 3.796739 3.179389 2.512432 22 O 6.301629 3.894738 5.300433 5.626448 3.620432 23 O 5.621756 3.943403 4.130906 4.153139 2.401116 16 17 18 19 20 16 H 0.000000 17 C 2.220007 0.000000 18 H 2.376080 1.119273 0.000000 19 C 3.142517 1.514340 2.160682 0.000000 20 C 2.151519 2.413744 3.203272 2.285663 0.000000 21 O 2.894347 3.625084 4.374905 3.401738 1.219536 22 O 4.287229 2.510061 2.866500 1.219527 3.404103 23 O 3.111339 2.402976 3.162982 1.398043 1.400575 21 22 23 21 O 0.000000 22 O 4.415946 0.000000 23 O 2.217574 2.219583 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313583 0.657806 -0.731127 2 6 0 -2.384625 -0.827822 -0.405177 3 6 0 -1.036831 -1.276544 0.176768 4 6 0 -0.939926 -0.564750 1.504911 5 6 0 -1.032045 0.772510 1.404003 6 6 0 -1.118523 1.294829 -0.004157 7 1 0 -0.988013 -2.388118 0.266138 8 1 0 -3.164120 -0.997273 0.386014 9 1 0 -2.678840 -1.433539 -1.290517 10 1 0 -2.149983 0.785607 -1.837662 11 1 0 -3.270854 1.173703 -0.487424 12 1 0 -0.813008 -1.137983 2.424835 13 1 0 -1.041910 1.476445 2.240780 14 1 0 -1.185669 2.410911 -0.020464 15 6 0 0.110216 0.766492 -0.782497 16 1 0 0.077377 1.150224 -1.834381 17 6 0 0.091306 -0.778907 -0.735884 18 1 0 -0.029468 -1.222176 -1.756520 19 6 0 1.454867 -1.145057 -0.188289 20 6 0 1.441221 1.140495 -0.170388 21 8 0 1.985796 2.205138 0.068863 22 8 0 2.024644 -2.209781 -0.018106 23 8 0 2.191063 -0.001871 0.136772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3084712 0.8819619 0.6613949 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.3524162890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000498 0.005310 -0.001262 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.156303677410 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9967 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 -0.003525652 0.000099463 -0.003958944 2 6 0.000610374 0.001296668 0.003916880 3 6 0.001704157 -0.000035741 0.003495330 4 6 -0.000747531 0.000157279 -0.004629771 5 6 -0.001950639 0.000300747 -0.001050888 6 6 0.001788013 -0.001878686 -0.001725914 7 1 0.001419385 -0.001087680 0.001127004 8 1 -0.001887571 -0.000850785 -0.000602764 9 1 -0.000486825 -0.000059289 -0.004063894 10 1 -0.001355997 0.000421835 0.002366564 11 1 0.002224342 0.000206225 0.003193699 12 1 -0.000476502 -0.000865454 0.001389052 13 1 0.000806308 0.000502987 -0.000536201 14 1 0.000739095 -0.000682217 -0.003072561 15 6 0.001977202 0.003670984 0.006381107 16 1 0.000290203 0.000133795 -0.000790323 17 6 0.002388268 -0.002259760 -0.000105591 18 1 -0.000474722 0.000196255 -0.000609101 19 6 -0.000621185 0.002103387 -0.002042491 20 6 -0.000086054 -0.001315595 -0.000267637 21 8 -0.000532781 0.000412074 0.000419186 22 8 0.000345059 -0.000872197 0.000944741 23 8 -0.002146946 0.000405703 0.000222517 ------------------------------------------------------------------- Cartesian Forces: Max 0.006381107 RMS 0.001899232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004808934 RMS 0.000882573 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -4.29D-03 DEPred=-4.26D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-01 DXNew= 4.0363D+00 1.5785D+00 Trust test= 1.01D+00 RLast= 5.26D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00396 0.00434 0.00534 0.00836 0.01119 Eigenvalues --- 0.01210 0.01730 0.02006 0.02236 0.02997 Eigenvalues --- 0.03315 0.03635 0.04030 0.04651 0.04820 Eigenvalues --- 0.05171 0.05271 0.05352 0.05406 0.05941 Eigenvalues --- 0.06082 0.06868 0.07510 0.07848 0.07881 Eigenvalues --- 0.08242 0.08380 0.08815 0.10324 0.11326 Eigenvalues --- 0.13430 0.15947 0.16026 0.16475 0.18814 Eigenvalues --- 0.22365 0.23196 0.24490 0.24983 0.25865 Eigenvalues --- 0.26961 0.27855 0.28931 0.29890 0.30671 Eigenvalues --- 0.32096 0.34140 0.36115 0.36995 0.37216 Eigenvalues --- 0.37225 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37239 0.38953 0.39887 0.41829 0.51527 Eigenvalues --- 0.57016 0.80232 1.00338 RFO step: Lambda=-3.33965177D-03 EMin= 3.96204307D-03 Quartic linear search produced a step of 0.41857. Iteration 1 RMS(Cart)= 0.05334731 RMS(Int)= 0.00228121 Iteration 2 RMS(Cart)= 0.00255437 RMS(Int)= 0.00045709 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00045709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87734 0.00058 -0.00197 0.00296 0.00131 2.87865 R2 2.90456 0.00200 0.00278 -0.00061 0.00246 2.90702 R3 2.12753 -0.00125 -0.00309 -0.00382 -0.00691 2.12062 R4 2.10593 0.00131 -0.00169 0.00371 0.00202 2.10795 R5 2.90094 0.00225 -0.01008 0.00534 -0.00486 2.89607 R6 2.12315 -0.00016 -0.00290 -0.00052 -0.00342 2.11974 R7 2.10200 0.00245 -0.00210 0.00750 0.00540 2.10741 R8 2.85343 -0.00340 -0.00298 -0.01273 -0.01570 2.83773 R9 2.10937 0.00108 -0.00224 0.00311 0.00087 2.11023 R10 2.89891 0.00104 0.00231 -0.00274 -0.00070 2.89821 R11 2.54021 0.00023 -0.00196 -0.00158 -0.00354 2.53667 R12 2.06228 0.00099 -0.00050 0.00296 0.00245 2.06474 R13 2.84290 -0.00177 -0.00190 -0.01247 -0.01440 2.82850 R14 2.06648 0.00032 -0.00178 0.00074 -0.00105 2.06543 R15 2.11313 -0.00106 0.00144 -0.00340 -0.00197 2.11116 R16 2.92435 -0.00481 0.02508 -0.04572 -0.02057 2.90378 R17 2.11682 0.00043 0.00229 0.00019 0.00248 2.11930 R18 2.92193 0.00173 0.00049 0.00067 0.00059 2.92251 R19 2.85726 -0.00186 0.00859 -0.00987 -0.00137 2.85589 R20 2.11512 0.00067 -0.00048 0.00143 0.00094 2.11606 R21 2.86169 -0.00110 0.00082 -0.00593 -0.00517 2.85652 R22 2.30457 0.00066 0.00217 0.00220 0.00437 2.30895 R23 2.64192 -0.00073 0.00238 -0.00305 -0.00043 2.64149 R24 2.30459 0.00007 0.00252 0.00117 0.00368 2.30827 R25 2.64670 -0.00115 0.00112 -0.00458 -0.00324 2.64346 A1 1.91708 -0.00061 0.00357 0.00261 0.00361 1.92070 A2 1.90492 0.00021 0.00349 0.00883 0.01305 1.91797 A3 1.94421 0.00030 -0.00396 -0.00618 -0.00998 1.93422 A4 1.88056 0.00033 0.00254 0.00637 0.00923 1.88978 A5 1.95259 -0.00035 -0.01203 -0.01969 -0.03088 1.92171 A6 1.86211 0.00017 0.00721 0.00936 0.01639 1.87849 A7 1.90222 0.00010 0.00715 0.00648 0.01074 1.91296 A8 1.90739 0.00028 0.00287 0.00770 0.01085 1.91825 A9 1.95333 -0.00057 -0.00428 -0.01324 -0.01671 1.93662 A10 1.87349 -0.00030 0.00447 0.00972 0.01441 1.88791 A11 1.95496 0.00020 -0.01136 -0.01432 -0.02462 1.93034 A12 1.87010 0.00030 0.00183 0.00509 0.00675 1.87685 A13 1.82554 0.00039 0.00744 0.01392 0.02080 1.84634 A14 1.93889 0.00029 -0.00099 0.00906 0.00877 1.94766 A15 1.90214 -0.00002 -0.01055 -0.01650 -0.02771 1.87443 A16 1.97817 -0.00025 -0.00228 -0.00994 -0.01235 1.96582 A17 1.89988 -0.00105 0.00753 -0.00150 0.00671 1.90660 A18 1.91613 0.00060 -0.00104 0.00447 0.00332 1.91945 A19 1.98071 0.00016 0.00669 0.00356 0.00953 1.99024 A20 2.09590 -0.00027 -0.00365 -0.00409 -0.00751 2.08839 A21 2.20657 0.00010 -0.00294 0.00052 -0.00220 2.20437 A22 2.00380 0.00064 -0.00125 -0.00121 -0.00316 2.00065 A23 2.19391 -0.00004 0.00155 0.00307 0.00490 2.19881 A24 2.08545 -0.00061 -0.00010 -0.00190 -0.00172 2.08373 A25 1.92145 -0.00026 -0.00162 -0.01045 -0.01263 1.90882 A26 1.93914 -0.00004 0.00172 0.00218 0.00466 1.94380 A27 1.81107 0.00170 -0.00810 0.02271 0.01411 1.82518 A28 1.94296 0.00083 0.00222 0.00378 0.00598 1.94894 A29 1.88243 -0.00064 -0.00007 0.00298 0.00330 1.88573 A30 1.96179 -0.00157 0.00518 -0.02037 -0.01530 1.94649 A31 1.90929 -0.00015 0.00942 0.00307 0.01264 1.92194 A32 1.89269 0.00040 0.00456 0.00826 0.01246 1.90514 A33 1.99424 0.00019 0.00522 -0.00559 0.00000 1.99424 A34 1.95016 0.00002 -0.01301 -0.00204 -0.01539 1.93478 A35 1.89782 -0.00031 -0.00532 -0.00555 -0.01119 1.88663 A36 1.81913 -0.00014 -0.00178 0.00169 -0.00011 1.81902 A37 1.92960 -0.00053 -0.00434 -0.00472 -0.00966 1.91994 A38 1.91206 0.00020 -0.00099 -0.00214 -0.00321 1.90885 A39 1.94831 0.00066 0.00570 0.01261 0.01866 1.96698 A40 1.94943 0.00008 -0.00406 -0.00277 -0.00704 1.94239 A41 1.81476 -0.00031 0.00336 -0.00184 0.00182 1.81658 A42 1.90831 -0.00012 0.00070 -0.00085 -0.00019 1.90812 A43 2.32163 -0.00012 -0.00528 0.00179 -0.00389 2.31774 A44 1.93963 -0.00037 -0.00107 -0.00058 -0.00240 1.93723 A45 2.02131 0.00051 0.00612 0.00101 0.00673 2.02805 A46 2.33015 -0.00085 -0.00545 -0.00180 -0.00711 2.32304 A47 1.93727 -0.00003 -0.00133 -0.00070 -0.00232 1.93495 A48 2.01523 0.00088 0.00680 0.00271 0.00965 2.02488 A49 1.91138 0.00084 0.00202 0.00158 0.00364 1.91502 D1 -0.29420 0.00113 0.03079 0.08226 0.11344 -0.18075 D2 1.74830 0.00099 0.04162 0.10196 0.14357 1.89187 D3 -2.46626 0.00119 0.04313 0.10510 0.14855 -2.31772 D4 1.76396 0.00130 0.03791 0.09674 0.13479 1.89875 D5 -2.47673 0.00115 0.04873 0.11644 0.16492 -2.31181 D6 -0.40811 0.00136 0.05025 0.11958 0.16989 -0.23821 D7 -2.46759 0.00181 0.04658 0.11006 0.15711 -2.31048 D8 -0.42509 0.00167 0.05741 0.12975 0.18723 -0.23786 D9 1.64353 0.00187 0.05892 0.13290 0.19221 1.83574 D10 -0.73885 -0.00018 -0.01872 -0.06375 -0.08218 -0.82103 D11 -2.89946 -0.00103 -0.02161 -0.06269 -0.08409 -2.98356 D12 1.27174 -0.00015 -0.02384 -0.05314 -0.07677 1.19497 D13 -2.81206 -0.00028 -0.02632 -0.07958 -0.10561 -2.91768 D14 1.31051 -0.00113 -0.02921 -0.07853 -0.10753 1.20298 D15 -0.80147 -0.00025 -0.03144 -0.06897 -0.10020 -0.90167 D16 1.42968 -0.00049 -0.02993 -0.08378 -0.11358 1.31610 D17 -0.73093 -0.00134 -0.03282 -0.08272 -0.11549 -0.84643 D18 -2.84291 -0.00046 -0.03505 -0.07317 -0.10817 -2.95108 D19 1.17044 -0.00065 -0.02720 -0.05632 -0.08382 1.08662 D20 -2.97242 -0.00054 -0.02588 -0.05459 -0.08054 -3.05295 D21 -0.85902 0.00038 -0.03498 -0.05413 -0.08907 -0.94809 D22 -0.89349 -0.00087 -0.03670 -0.07439 -0.11119 -1.00468 D23 1.24684 -0.00077 -0.03539 -0.07265 -0.10790 1.13894 D24 -2.92295 0.00015 -0.04449 -0.07219 -0.11643 -3.03938 D25 -2.94164 -0.00116 -0.03537 -0.07854 -0.11423 -3.05587 D26 -0.80131 -0.00106 -0.03405 -0.07680 -0.11094 -0.91226 D27 1.31209 -0.00014 -0.04315 -0.07635 -0.11948 1.19261 D28 -0.99961 0.00001 -0.00176 -0.00702 -0.00813 -1.00774 D29 2.13657 -0.00023 -0.01286 -0.00962 -0.02200 2.11457 D30 -3.11415 -0.00046 -0.00417 -0.02173 -0.02562 -3.13977 D31 0.02203 -0.00070 -0.01527 -0.02433 -0.03949 -0.01746 D32 1.03142 -0.00030 -0.00677 -0.01963 -0.02633 1.00509 D33 -2.11559 -0.00054 -0.01787 -0.02222 -0.04020 -2.15579 D34 1.09306 -0.00034 0.00794 0.00227 0.00915 1.10221 D35 -1.06269 -0.00022 0.01678 0.01042 0.02653 -1.03616 D36 3.10418 -0.00065 0.01286 0.00468 0.01660 3.12078 D37 -0.88826 -0.00024 0.00058 -0.00474 -0.00425 -0.89251 D38 -3.04400 -0.00012 0.00943 0.00341 0.01313 -3.03087 D39 1.12286 -0.00055 0.00551 -0.00233 0.00320 1.12607 D40 -3.06288 0.00039 -0.00091 0.00575 0.00452 -3.05836 D41 1.06456 0.00050 0.00794 0.01390 0.02189 1.08646 D42 -1.05175 0.00007 0.00402 0.00816 0.01197 -1.03979 D43 -0.06842 0.00006 0.01368 0.02132 0.03512 -0.03331 D44 3.07968 0.00032 0.00202 0.02702 0.02891 3.10858 D45 3.07900 0.00033 0.02561 0.02413 0.05009 3.12909 D46 -0.05609 0.00059 0.01396 0.02983 0.04388 -0.01221 D47 0.99012 0.00036 -0.00995 0.00784 -0.00272 0.98741 D48 -3.13467 0.00071 -0.00735 0.00582 -0.00161 -3.13628 D49 -0.97484 -0.00117 0.00048 -0.01523 -0.01468 -0.98952 D50 -2.15754 0.00012 0.00096 0.00254 0.00308 -2.15446 D51 0.00085 0.00046 0.00356 0.00052 0.00418 0.00504 D52 2.16068 -0.00141 0.01139 -0.02054 -0.00888 2.15180 D53 1.11414 0.00000 -0.01082 -0.00338 -0.01374 1.10040 D54 -1.01676 -0.00019 -0.00347 -0.00792 -0.01060 -1.02736 D55 -3.03704 -0.00038 -0.00723 -0.01219 -0.01878 -3.05581 D56 -3.13093 0.00025 -0.01670 -0.00297 -0.01980 3.13246 D57 1.02136 0.00007 -0.00935 -0.00751 -0.01666 1.00470 D58 -0.99892 -0.00013 -0.01310 -0.01178 -0.02483 -1.02375 D59 -0.98254 -0.00018 -0.01063 -0.00940 -0.01992 -1.00246 D60 -3.11344 -0.00036 -0.00329 -0.01394 -0.01678 -3.13022 D61 1.14946 -0.00056 -0.00704 -0.01822 -0.02496 1.12451 D62 -0.10331 -0.00014 0.00838 0.01449 0.02274 -0.08056 D63 2.03069 -0.00019 0.00106 0.00648 0.00719 2.03788 D64 -2.19661 -0.00047 0.00188 0.00304 0.00456 -2.19204 D65 -2.20905 -0.00023 0.00163 0.00649 0.00850 -2.20055 D66 -0.07506 -0.00029 -0.00569 -0.00152 -0.00706 -0.08211 D67 1.98083 -0.00057 -0.00487 -0.00496 -0.00968 1.97115 D68 2.02776 0.00021 0.01579 0.01308 0.02910 2.05686 D69 -2.12143 0.00015 0.00847 0.00507 0.01354 -2.10789 D70 -0.06554 -0.00013 0.00929 0.00163 0.01092 -0.05462 D71 -1.05689 0.00042 0.01047 0.01223 0.02253 -1.03436 D72 2.12238 0.00061 0.00944 0.00456 0.01383 2.13621 D73 1.08138 0.00013 0.02225 0.00819 0.03050 1.11188 D74 -2.02253 0.00032 0.02122 0.00051 0.02179 -2.00074 D75 -3.11955 -0.00008 0.00335 0.00404 0.00740 -3.11215 D76 0.05972 0.00012 0.00232 -0.00363 -0.00130 0.05842 D77 1.15561 -0.00013 -0.00655 -0.07177 -0.07810 1.07751 D78 -2.02612 0.00054 -0.01827 0.00094 -0.01708 -2.04320 D79 -3.04700 -0.00061 -0.00689 -0.07209 -0.07896 -3.12596 D80 0.05446 0.00006 -0.01860 0.00062 -0.01794 0.03652 D81 -0.96289 -0.00074 -0.00945 -0.07673 -0.08626 -1.04915 D82 2.13857 -0.00007 -0.02117 -0.00401 -0.02525 2.11333 D83 -0.01871 -0.00002 0.02106 -0.00311 0.01796 -0.00075 D84 3.09030 0.00051 0.01147 0.05597 0.06762 -3.12527 D85 -0.02736 -0.00010 -0.01440 0.00421 -0.01021 -0.03757 D86 -3.13869 0.00010 -0.01496 -0.00186 -0.01693 3.12756 Item Value Threshold Converged? Maximum Force 0.004809 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.295790 0.001800 NO RMS Displacement 0.053284 0.001200 NO Predicted change in Energy=-2.369645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139767 0.739317 -0.106016 2 6 0 -1.071144 -0.780624 -0.031402 3 6 0 0.342668 -1.249816 -0.391485 4 6 0 1.247058 -0.660092 0.652208 5 6 0 1.190196 0.678699 0.731570 6 6 0 0.274603 1.324075 -0.261165 7 1 0 0.407073 -2.363748 -0.436181 8 1 0 -1.297802 -1.122400 1.012658 9 1 0 -1.823971 -1.247676 -0.708726 10 1 0 -1.748891 1.050809 -0.995533 11 1 0 -1.630666 1.159204 0.803383 12 1 0 1.858186 -1.319515 1.273082 13 1 0 1.741177 1.304058 1.438643 14 1 0 0.269236 2.436194 -0.155108 15 6 0 0.718671 0.894004 -1.667943 16 1 0 0.047692 1.351965 -2.441111 17 6 0 0.690572 -0.649570 -1.759258 18 1 0 -0.054975 -0.998459 -2.518420 19 6 0 2.082766 -1.016149 -2.220091 20 6 0 2.144949 1.260152 -2.007954 21 8 0 2.742566 2.323919 -2.065199 22 8 0 2.619220 -2.084507 -2.472528 23 8 0 2.884001 0.122102 -2.347745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523318 0.000000 3 C 2.497150 1.532535 0.000000 4 C 2.868830 2.419899 1.501662 0.000000 5 C 2.476682 2.797394 2.387201 1.342347 0.000000 6 C 1.538330 2.508702 2.578087 2.390991 1.496778 7 H 3.482920 2.203463 1.116687 2.189202 3.351628 8 H 2.177704 1.121716 2.163098 2.611506 3.084332 9 H 2.186215 1.115192 2.189742 3.410075 3.856239 10 H 1.122185 2.177851 3.167392 3.823342 3.429225 11 H 1.115479 2.184689 3.335437 3.407931 2.862395 12 H 3.889527 3.251623 2.252206 1.092611 2.175386 13 H 3.317341 3.796852 3.439109 2.172676 1.092981 14 H 2.206149 3.487097 3.694312 3.345876 2.173282 15 C 2.432558 2.947216 2.523230 2.842096 2.454864 16 H 2.690366 3.406821 3.325244 3.880139 3.438679 17 C 2.830611 2.471094 1.533668 2.474864 2.866731 18 H 3.164859 2.695424 2.178337 3.444221 3.863386 19 C 4.235056 3.846164 2.535023 3.012521 3.518735 20 C 3.831188 4.291244 3.487281 3.401471 2.958823 21 O 4.628378 5.321551 4.618703 4.304088 3.597016 22 O 5.263492 4.612807 3.195331 3.698075 4.465833 23 O 4.647259 4.671566 3.488192 3.505870 3.558224 6 7 8 9 10 6 C 0.000000 7 H 3.694349 0.000000 8 H 3.174953 2.558648 0.000000 9 H 3.349363 2.509473 1.804359 0.000000 10 H 2.169908 4.076795 2.993183 2.317526 0.000000 11 H 2.188720 4.254420 2.315235 2.849020 1.806052 12 H 3.442414 2.473404 3.172843 4.182224 4.876069 13 H 2.245126 4.329850 3.912104 4.881888 4.262620 14 H 1.117178 4.810140 4.059911 4.273045 2.588136 15 C 1.536614 3.496753 3.913780 3.460046 2.562340 16 H 2.191901 4.237384 4.456608 3.641760 2.325533 17 C 2.512486 2.183875 3.443940 2.790031 3.070105 18 H 3.255455 2.532434 3.745463 2.542921 3.063991 19 C 3.547322 2.793977 4.678696 4.195285 4.522550 20 C 2.559990 4.315476 5.162672 4.871295 4.028748 21 O 3.216375 5.484747 6.137988 5.953955 4.789383 22 O 4.691032 3.019649 5.330594 4.853166 5.576030 23 O 3.550705 3.996085 5.507138 5.169881 4.914739 11 12 13 14 15 11 H 0.000000 12 H 4.305433 0.000000 13 H 3.434220 2.631395 0.000000 14 H 2.481741 4.320861 2.447118 0.000000 15 C 3.420112 3.853283 3.296141 2.206584 0.000000 16 H 3.657975 4.920358 4.233519 2.539773 1.121486 17 C 3.902171 3.317715 3.891916 3.503250 1.546528 18 H 4.262944 4.258960 4.917937 4.181770 2.214330 19 C 5.259575 3.513506 4.345846 4.412677 2.411287 20 C 4.708405 4.183552 3.470446 2.886938 1.511271 21 O 5.358217 5.020046 3.784153 3.127046 2.509706 22 O 6.270150 3.897946 5.248866 5.597285 3.623668 23 O 5.602446 4.030005 4.127929 4.123066 2.397210 16 17 18 19 20 16 H 0.000000 17 C 2.210059 0.000000 18 H 2.353935 1.119773 0.000000 19 C 3.130230 1.511605 2.158530 0.000000 20 C 2.143489 2.413317 3.193989 2.287010 0.000000 21 O 2.889352 3.625730 4.366903 3.408135 1.221485 22 O 4.292212 2.507485 2.886680 1.221841 3.409913 23 O 3.092884 2.398525 3.149978 1.397815 1.398861 21 22 23 21 O 0.000000 22 O 4.428923 0.000000 23 O 2.224373 2.225939 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325295 0.684887 -0.689293 2 6 0 -2.360770 -0.821843 -0.467926 3 6 0 -1.042611 -1.279647 0.165743 4 6 0 -0.964816 -0.584251 1.494413 5 6 0 -1.020787 0.754565 1.414837 6 6 0 -1.104076 1.293639 0.020991 7 1 0 -0.995885 -2.391434 0.259207 8 1 0 -3.195914 -1.085346 0.233036 9 1 0 -2.543658 -1.361681 -1.426456 10 1 0 -2.241893 0.907819 -1.785944 11 1 0 -3.262434 1.162427 -0.317784 12 1 0 -0.889784 -1.175236 2.410331 13 1 0 -1.010069 1.449034 2.258759 14 1 0 -1.142661 2.410116 0.012177 15 6 0 0.104707 0.765035 -0.766794 16 1 0 0.071577 1.141509 -1.822682 17 6 0 0.095725 -0.781098 -0.733020 18 1 0 -0.027337 -1.209518 -1.760251 19 6 0 1.462359 -1.145271 -0.199505 20 6 0 1.443789 1.141542 -0.175995 21 8 0 1.977718 2.213209 0.065820 22 8 0 2.009217 -2.215376 0.021214 23 8 0 2.201654 0.000536 0.107831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3054368 0.8847602 0.6612099 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4448565259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004352 0.000904 0.000494 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.158753109019 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9966 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 -0.000766302 0.001690279 -0.000166069 2 6 -0.002722272 -0.000306261 0.002413952 3 6 0.000865182 -0.002020632 -0.000192561 4 6 0.002161457 -0.001916165 0.000417657 5 6 0.000712280 0.000655421 0.003451043 6 6 -0.002113294 0.000932565 -0.003535842 7 1 0.000207810 -0.001189583 0.000532092 8 1 -0.000896393 -0.000275859 -0.000579478 9 1 -0.000742888 -0.000325755 -0.002046234 10 1 -0.001113549 0.000229656 0.001475469 11 1 0.000245572 0.000251433 0.001802790 12 1 0.000435287 -0.000209854 0.000594001 13 1 0.000933683 0.000289021 0.000481814 14 1 -0.000191434 0.000532260 -0.001617816 15 6 0.001785070 0.002227050 -0.002202506 16 1 -0.000501175 0.000871210 0.000382825 17 6 0.001133338 -0.000945755 -0.001904177 18 1 -0.000325098 -0.000348301 -0.000794071 19 6 0.002375502 -0.003255154 0.003307744 20 6 0.001133378 0.002528296 0.000500480 21 8 -0.001549529 -0.004235845 -0.000136010 22 8 -0.001658192 0.004878758 -0.000640433 23 8 0.000591565 -0.000056784 -0.001544671 ------------------------------------------------------------------- Cartesian Forces: Max 0.004878758 RMS 0.001642806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004861625 RMS 0.000997694 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.45D-03 DEPred=-2.37D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-01 DXNew= 4.0363D+00 2.0585D+00 Trust test= 1.03D+00 RLast= 6.86D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00267 0.00412 0.00622 0.00841 0.01202 Eigenvalues --- 0.01220 0.01758 0.01995 0.02251 0.02993 Eigenvalues --- 0.03339 0.03660 0.04034 0.04656 0.04853 Eigenvalues --- 0.05138 0.05255 0.05299 0.05353 0.05961 Eigenvalues --- 0.06180 0.06857 0.07579 0.07893 0.07978 Eigenvalues --- 0.08182 0.08292 0.08823 0.10254 0.11287 Eigenvalues --- 0.13452 0.15953 0.16037 0.16513 0.18916 Eigenvalues --- 0.22343 0.23529 0.24716 0.24990 0.26360 Eigenvalues --- 0.27059 0.27907 0.29285 0.30484 0.31001 Eigenvalues --- 0.32382 0.33813 0.36150 0.36931 0.37198 Eigenvalues --- 0.37219 0.37230 0.37230 0.37230 0.37238 Eigenvalues --- 0.37313 0.38200 0.39880 0.41618 0.52523 Eigenvalues --- 0.57774 0.80256 1.01947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.78898359D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.44337 -0.44337 Iteration 1 RMS(Cart)= 0.07888464 RMS(Int)= 0.00926306 Iteration 2 RMS(Cart)= 0.00822731 RMS(Int)= 0.00197487 Iteration 3 RMS(Cart)= 0.00010016 RMS(Int)= 0.00197233 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00197233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87865 0.00259 0.00058 0.00986 0.01081 2.88947 R2 2.90702 0.00212 0.00109 0.00146 0.00251 2.90953 R3 2.12062 -0.00050 -0.00306 -0.00522 -0.00828 2.11234 R4 2.10795 0.00146 0.00090 0.00555 0.00645 2.11440 R5 2.89607 0.00447 -0.00216 0.01247 0.01061 2.90668 R6 2.11974 -0.00027 -0.00152 -0.00299 -0.00451 2.11523 R7 2.10741 0.00188 0.00240 0.00831 0.01070 2.11811 R8 2.83773 0.00208 -0.00696 0.00119 -0.00572 2.83201 R9 2.11023 0.00118 0.00038 0.00405 0.00443 2.11466 R10 2.89821 0.00279 -0.00031 0.00272 0.00241 2.90062 R11 2.53667 0.00222 -0.00157 0.00299 0.00150 2.53817 R12 2.06474 0.00071 0.00109 0.00332 0.00441 2.06914 R13 2.82850 0.00437 -0.00638 0.01679 0.01043 2.83893 R14 2.06543 0.00095 -0.00046 0.00232 0.00186 2.06729 R15 2.11116 0.00038 -0.00087 0.00141 0.00053 2.11169 R16 2.90378 0.00122 -0.00912 -0.01765 -0.02709 2.87669 R17 2.11930 0.00039 0.00110 0.00200 0.00310 2.12240 R18 2.92251 0.00192 0.00026 0.00347 0.00251 2.92503 R19 2.85589 -0.00018 -0.00061 -0.00087 -0.00336 2.85253 R20 2.11606 0.00086 0.00042 0.00304 0.00346 2.11953 R21 2.85652 0.00017 -0.00229 -0.00335 -0.00414 2.85238 R22 2.30895 -0.00486 0.00194 -0.00654 -0.00460 2.30434 R23 2.64149 -0.00054 -0.00019 -0.00382 -0.00238 2.63911 R24 2.30827 -0.00444 0.00163 -0.00615 -0.00452 2.30375 R25 2.64346 -0.00037 -0.00144 -0.00460 -0.00642 2.63705 A1 1.92070 0.00014 0.00160 0.00507 0.00027 1.92097 A2 1.91797 -0.00041 0.00579 0.00946 0.01695 1.93491 A3 1.93422 0.00020 -0.00443 -0.00699 -0.01020 1.92402 A4 1.88978 0.00012 0.00409 0.00216 0.00785 1.89763 A5 1.92171 0.00008 -0.01369 -0.01966 -0.03158 1.89013 A6 1.87849 -0.00015 0.00726 0.01030 0.01678 1.89528 A7 1.91296 -0.00031 0.00476 0.00635 0.00493 1.91789 A8 1.91825 0.00037 0.00481 0.00886 0.01492 1.93316 A9 1.93662 -0.00031 -0.00741 -0.01280 -0.01880 1.91782 A10 1.88791 -0.00020 0.00639 0.01378 0.02145 1.90935 A11 1.93034 0.00049 -0.01092 -0.01848 -0.02767 1.90267 A12 1.87685 -0.00003 0.00299 0.00304 0.00552 1.88237 A13 1.84634 0.00007 0.00922 0.02185 0.02987 1.87621 A14 1.94766 0.00019 0.00389 0.00653 0.01183 1.95950 A15 1.87443 0.00012 -0.01228 -0.02318 -0.03660 1.83783 A16 1.96582 -0.00034 -0.00548 -0.01040 -0.01616 1.94966 A17 1.90660 -0.00032 0.00298 0.00196 0.00623 1.91283 A18 1.91945 0.00029 0.00147 0.00296 0.00438 1.92383 A19 1.99024 -0.00034 0.00423 0.00397 0.00691 1.99715 A20 2.08839 0.00046 -0.00333 -0.00163 -0.00436 2.08403 A21 2.20437 -0.00012 -0.00097 -0.00249 -0.00292 2.20145 A22 2.00065 0.00004 -0.00140 -0.00353 -0.00622 1.99443 A23 2.19881 -0.00038 0.00217 0.00005 0.00284 2.20165 A24 2.08373 0.00034 -0.00076 0.00349 0.00334 2.08707 A25 1.90882 -0.00063 -0.00560 -0.02686 -0.03374 1.87508 A26 1.94380 -0.00023 0.00206 -0.00323 0.00055 1.94435 A27 1.82518 0.00148 0.00625 0.01791 0.02306 1.84824 A28 1.94894 0.00047 0.00265 0.01125 0.01381 1.96275 A29 1.88573 -0.00029 0.00146 0.01504 0.01745 1.90318 A30 1.94649 -0.00077 -0.00678 -0.01384 -0.02062 1.92587 A31 1.92194 -0.00052 0.00561 -0.00017 0.00568 1.92762 A32 1.90514 -0.00020 0.00552 0.01053 0.01538 1.92053 A33 1.99424 0.00067 0.00000 0.00073 0.00148 1.99572 A34 1.93478 0.00051 -0.00682 -0.00432 -0.01141 1.92337 A35 1.88663 0.00013 -0.00496 -0.00369 -0.00861 1.87801 A36 1.81902 -0.00055 -0.00005 -0.00355 -0.00400 1.81502 A37 1.91994 0.00050 -0.00428 -0.00400 -0.00997 1.90997 A38 1.90885 -0.00015 -0.00143 -0.00400 -0.00541 1.90343 A39 1.96698 0.00019 0.00827 0.01135 0.02029 1.98727 A40 1.94239 -0.00026 -0.00312 -0.00807 -0.01149 1.93091 A41 1.81658 -0.00059 0.00081 -0.00080 0.00143 1.81801 A42 1.90812 0.00028 -0.00009 0.00562 0.00500 1.91312 A43 2.31774 0.00090 -0.00172 0.00575 -0.00922 2.30853 A44 1.93723 0.00069 -0.00106 0.00499 -0.00510 1.93213 A45 2.02805 -0.00157 0.00298 -0.00547 -0.01578 2.01227 A46 2.32304 0.00052 -0.00315 -0.00043 -0.00383 2.31921 A47 1.93495 0.00076 -0.00103 0.00363 -0.00097 1.93398 A48 2.02488 -0.00129 0.00428 -0.00557 -0.00155 2.02333 A49 1.91502 -0.00032 0.00161 -0.00422 -0.00116 1.91386 D1 -0.18075 0.00101 0.05030 0.12582 0.17624 -0.00451 D2 1.89187 0.00081 0.06365 0.15191 0.21525 2.10713 D3 -2.31772 0.00082 0.06586 0.15333 0.21966 -2.09806 D4 1.89875 0.00100 0.05976 0.13747 0.19687 2.09562 D5 -2.31181 0.00079 0.07312 0.16356 0.23588 -2.07593 D6 -0.23821 0.00080 0.07533 0.16498 0.24028 0.00207 D7 -2.31048 0.00068 0.06966 0.15186 0.22210 -2.08838 D8 -0.23786 0.00047 0.08301 0.17795 0.26111 0.02325 D9 1.83574 0.00048 0.08522 0.17937 0.26551 2.10126 D10 -0.82103 -0.00084 -0.03644 -0.09806 -0.13405 -0.95509 D11 -2.98356 -0.00084 -0.03729 -0.09118 -0.12845 -3.11200 D12 1.19497 -0.00070 -0.03404 -0.08375 -0.11804 1.07693 D13 -2.91768 -0.00050 -0.04683 -0.11392 -0.15990 -3.07758 D14 1.20298 -0.00050 -0.04767 -0.10704 -0.15429 1.04869 D15 -0.90167 -0.00036 -0.04443 -0.09961 -0.14389 -1.04556 D16 1.31610 -0.00044 -0.05036 -0.11654 -0.16679 1.14931 D17 -0.84643 -0.00044 -0.05121 -0.10965 -0.16118 -1.00760 D18 -2.95108 -0.00030 -0.04796 -0.10223 -0.15078 -3.10186 D19 1.08662 0.00008 -0.03717 -0.08614 -0.12358 0.96304 D20 -3.05295 -0.00019 -0.03571 -0.08077 -0.11620 3.11403 D21 -0.94809 0.00036 -0.03949 -0.08818 -0.12739 -1.07548 D22 -1.00468 -0.00007 -0.04930 -0.10883 -0.15818 -1.16286 D23 1.13894 -0.00034 -0.04784 -0.10345 -0.15080 0.98813 D24 -3.03938 0.00020 -0.05162 -0.11086 -0.16199 3.08181 D25 -3.05587 -0.00020 -0.05065 -0.11024 -0.16154 3.06577 D26 -0.91226 -0.00047 -0.04919 -0.10487 -0.15416 -1.06642 D27 1.19261 0.00008 -0.05297 -0.11227 -0.16535 1.02726 D28 -1.00774 -0.00007 -0.00361 0.00342 0.00149 -1.00625 D29 2.11457 -0.00002 -0.00976 -0.00405 -0.01276 2.10181 D30 -3.13977 -0.00014 -0.01136 -0.01309 -0.02349 3.11993 D31 -0.01746 -0.00009 -0.01751 -0.02056 -0.03774 -0.05520 D32 1.00509 -0.00005 -0.01167 -0.01121 -0.02253 0.98255 D33 -2.15579 0.00000 -0.01782 -0.01868 -0.03678 -2.19258 D34 1.10221 -0.00056 0.00406 -0.01187 -0.00982 1.09239 D35 -1.03616 -0.00047 0.01176 0.00342 0.01415 -1.02201 D36 3.12078 -0.00085 0.00736 -0.00855 -0.00221 3.11857 D37 -0.89251 -0.00054 -0.00188 -0.02630 -0.02851 -0.92102 D38 -3.03087 -0.00045 0.00582 -0.01102 -0.00454 -3.03542 D39 1.12607 -0.00084 0.00142 -0.02299 -0.02091 1.10516 D40 -3.05836 -0.00009 0.00200 -0.01654 -0.01533 -3.07369 D41 1.08646 0.00000 0.00971 -0.00125 0.00864 1.09510 D42 -1.03979 -0.00038 0.00531 -0.01322 -0.00772 -1.04751 D43 -0.03331 -0.00016 0.01557 0.01537 0.03110 -0.00221 D44 3.10858 0.00031 0.01282 0.02697 0.03925 -3.13535 D45 3.12909 -0.00021 0.02221 0.02340 0.04647 -3.10763 D46 -0.01221 0.00025 0.01945 0.03500 0.05463 0.04242 D47 0.98741 0.00095 -0.00120 0.02074 0.01773 1.00513 D48 -3.13628 0.00053 -0.00071 0.00522 0.00385 -3.13244 D49 -0.98952 -0.00033 -0.00651 0.00543 -0.00091 -0.99043 D50 -2.15446 0.00052 0.00137 0.00996 0.01016 -2.14431 D51 0.00504 0.00010 0.00186 -0.00556 -0.00373 0.00131 D52 2.15180 -0.00076 -0.00394 -0.00535 -0.00849 2.14332 D53 1.10040 0.00030 -0.00609 -0.02250 -0.02756 1.07284 D54 -1.02736 0.00014 -0.00470 -0.02385 -0.02712 -1.05448 D55 -3.05581 0.00055 -0.00833 -0.02693 -0.03347 -3.08928 D56 3.13246 0.00019 -0.00878 -0.03762 -0.04670 3.08577 D57 1.00470 0.00002 -0.00739 -0.03897 -0.04625 0.95845 D58 -1.02375 0.00044 -0.01101 -0.04205 -0.05260 -1.07636 D59 -1.00246 0.00008 -0.00883 -0.02217 -0.03099 -1.03345 D60 -3.13022 -0.00008 -0.00744 -0.02352 -0.03055 3.12241 D61 1.12451 0.00033 -0.01107 -0.02660 -0.03690 1.08761 D62 -0.08056 -0.00013 0.01008 0.04479 0.05513 -0.02543 D63 2.03788 -0.00015 0.00319 0.03166 0.03437 2.07224 D64 -2.19204 -0.00028 0.00202 0.03389 0.03549 -2.15656 D65 -2.20055 0.00032 0.00377 0.04082 0.04528 -2.15527 D66 -0.08211 0.00030 -0.00313 0.02769 0.02452 -0.05760 D67 1.97115 0.00017 -0.00429 0.02993 0.02564 1.99679 D68 2.05686 0.00024 0.01290 0.04910 0.06265 2.11951 D69 -2.10789 0.00022 0.00600 0.03597 0.04189 -2.06600 D70 -0.05462 0.00009 0.00484 0.03821 0.04301 -0.01161 D71 -1.03436 -0.00020 0.00999 -0.05804 -0.04853 -1.08289 D72 2.13621 -0.00001 0.00613 0.04959 0.05481 2.19102 D73 1.11188 -0.00032 0.01352 -0.06052 -0.04665 1.06523 D74 -2.00074 -0.00013 0.00966 0.04711 0.05669 -1.94405 D75 -3.11215 0.00004 0.00328 -0.06897 -0.06554 3.10549 D76 0.05842 0.00023 -0.00058 0.03865 0.03780 0.09622 D77 1.07751 0.00061 -0.03463 0.22471 0.18995 1.26746 D78 -2.04320 -0.00067 -0.00757 -0.10545 -0.11198 -2.15518 D79 -3.12596 0.00095 -0.03501 0.22531 0.18951 -2.93645 D80 0.03652 -0.00033 -0.00796 -0.10484 -0.11243 -0.07591 D81 -1.04915 0.00047 -0.03825 0.21819 0.17931 -0.86984 D82 2.11333 -0.00082 -0.01119 -0.11196 -0.12262 1.99070 D83 -0.00075 0.00048 0.00796 0.13427 0.14183 0.14108 D84 -3.12527 -0.00060 0.02998 -0.13584 -0.10426 3.05366 D85 -0.03757 -0.00047 -0.00453 -0.10755 -0.11186 -0.14943 D86 3.12756 -0.00034 -0.00751 -0.02017 -0.02770 3.09986 Item Value Threshold Converged? Maximum Force 0.004862 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.400051 0.001800 NO RMS Displacement 0.081780 0.001200 NO Predicted change in Energy=-1.658666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123852 0.756055 -0.051116 2 6 0 -1.089999 -0.771944 -0.096226 3 6 0 0.347453 -1.256145 -0.351533 4 6 0 1.220644 -0.653425 0.706848 5 6 0 1.191863 0.688621 0.752845 6 6 0 0.291199 1.322387 -0.268937 7 1 0 0.422964 -2.372555 -0.364117 8 1 0 -1.463022 -1.205671 0.865875 9 1 0 -1.752398 -1.143752 -0.920424 10 1 0 -1.799112 1.162838 -0.843603 11 1 0 -1.492562 1.105770 0.945715 12 1 0 1.784325 -1.310501 1.377236 13 1 0 1.756143 1.322861 1.442834 14 1 0 0.297389 2.438268 -0.209871 15 6 0 0.714797 0.863542 -1.657230 16 1 0 0.019977 1.277836 -2.436332 17 6 0 0.730396 -0.682841 -1.722929 18 1 0 0.001849 -1.053158 -2.491097 19 6 0 2.136929 -1.020028 -2.154564 20 6 0 2.119808 1.259391 -2.041709 21 8 0 2.666791 2.338981 -2.188276 22 8 0 2.650264 -2.056758 -2.540085 23 8 0 2.861572 0.142170 -2.427621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529040 0.000000 3 C 2.510764 1.538148 0.000000 4 C 2.838627 2.449091 1.498635 0.000000 5 C 2.452231 2.839202 2.390564 1.343143 0.000000 6 C 1.539658 2.514708 2.580467 2.391622 1.502296 7 H 3.504114 2.218734 1.119032 2.176848 3.348076 8 H 2.191866 1.119331 2.182304 2.744509 3.263362 9 H 2.181750 1.120855 2.178449 3.424531 3.850467 10 H 1.117803 2.191984 3.271291 3.849888 3.423369 11 H 1.118892 2.184836 3.262997 3.242424 2.723482 12 H 3.842959 3.274579 2.248599 1.094944 2.176548 13 H 3.293558 3.854535 3.443172 2.175808 1.093964 14 H 2.207933 3.499031 3.697466 3.354302 2.188189 15 C 2.443724 2.892895 2.516517 2.854109 2.463057 16 H 2.696267 3.302989 3.297679 3.879556 3.448382 17 C 2.881599 2.442936 1.534943 2.478917 2.867633 18 H 3.239438 2.647002 2.176782 3.445592 3.869507 19 C 4.267512 3.835539 2.551254 3.026823 3.502236 20 C 3.838897 4.267796 3.510819 3.467265 2.999398 21 O 4.630559 5.307353 4.655951 4.407673 3.680936 22 O 5.324550 4.648953 3.276230 3.815198 4.528513 23 O 4.680624 4.678239 3.547707 3.626364 3.633442 6 7 8 9 10 6 C 0.000000 7 H 3.698515 0.000000 8 H 3.279659 2.536029 0.000000 9 H 3.268419 2.559616 1.810645 0.000000 10 H 2.173729 4.203158 2.940255 2.308341 0.000000 11 H 2.168895 4.181345 2.313008 2.934338 1.816284 12 H 3.445490 2.452258 3.289033 4.220835 4.887795 13 H 2.253047 4.324181 4.133930 4.896839 4.230040 14 H 1.117461 4.814933 4.187429 4.187765 2.534492 15 C 1.522278 3.497090 3.923085 3.264838 2.659193 16 H 2.184753 4.216851 4.389950 3.362049 2.420556 17 C 2.515536 2.189982 3.433124 2.649663 3.252407 18 H 3.265720 2.538148 3.665837 2.356396 3.296715 19 C 3.528344 2.823598 4.702889 4.082312 4.687850 20 C 2.547645 4.345644 5.231371 4.693224 4.099111 21 O 3.218814 5.528191 6.240813 5.767678 4.809963 22 O 4.705520 3.129766 5.407776 4.779154 5.748112 23 O 3.558040 4.065551 5.600528 5.021350 5.027211 11 12 13 14 15 11 H 0.000000 12 H 4.094211 0.000000 13 H 3.293682 2.634329 0.000000 14 H 2.512937 4.333953 2.470533 0.000000 15 C 3.421467 3.883083 3.302390 2.179183 0.000000 16 H 3.708857 4.935150 4.250204 2.526003 1.123127 17 C 3.906703 3.334028 3.885493 3.495448 1.547857 18 H 4.325033 4.267018 4.919230 4.181075 2.208476 19 C 5.225319 3.561224 4.309920 4.373277 2.411978 20 C 4.690151 4.290230 3.504044 2.840175 1.509494 21 O 5.351908 5.177870 3.879013 3.088367 2.503838 22 O 6.270199 4.080705 5.299522 5.583115 3.612979 23 O 5.591637 4.212796 4.194810 4.094572 2.392180 16 17 18 19 20 16 H 0.000000 17 C 2.204062 0.000000 18 H 2.331707 1.121604 0.000000 19 C 3.137046 1.509417 2.161693 0.000000 20 C 2.136670 2.409222 3.167898 2.282275 0.000000 21 O 2.862374 3.619058 4.324375 3.400711 1.219093 22 O 4.248375 2.498257 2.832617 1.219405 3.395085 23 O 3.060144 2.391474 3.100138 1.396558 1.395466 21 22 23 21 O 0.000000 22 O 4.409826 0.000000 23 O 2.218379 2.211919 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339367 0.705351 -0.671601 2 6 0 -2.321800 -0.821768 -0.597027 3 6 0 -1.066487 -1.294455 0.155739 4 6 0 -1.058927 -0.614186 1.491060 5 6 0 -1.077707 0.727485 1.431055 6 6 0 -1.099604 1.282993 0.035410 7 1 0 -1.027711 -2.408097 0.258350 8 1 0 -3.234753 -1.204028 -0.074250 9 1 0 -2.311804 -1.253840 -1.631208 10 1 0 -2.340538 1.052020 -1.734288 11 1 0 -3.252116 1.107161 -0.164296 12 1 0 -1.071368 -1.219938 2.403097 13 1 0 -1.070710 1.411724 2.284591 14 1 0 -1.105422 2.400342 0.020754 15 6 0 0.103245 0.749929 -0.730310 16 1 0 0.078669 1.104540 -1.795703 17 6 0 0.119528 -0.797093 -0.682144 18 1 0 0.042901 -1.225525 -1.715861 19 6 0 1.467579 -1.134110 -0.092638 20 6 0 1.437834 1.147308 -0.147613 21 8 0 1.978003 2.225888 0.028659 22 8 0 2.083227 -2.182591 0.000185 23 8 0 2.227155 0.022568 0.095810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3093382 0.8706161 0.6539317 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7238969064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.004495 0.007516 -0.003769 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.157017075762 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9967 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 0.002202683 -0.000729050 0.003389164 2 6 -0.001570051 0.000548863 -0.000405542 3 6 -0.002643713 -0.001392640 -0.001232814 4 6 0.000495434 -0.000340803 0.002202207 5 6 0.001563778 0.001475982 -0.000449934 6 6 -0.003098228 0.000580421 0.004326869 7 1 -0.001699512 0.000457980 -0.000080394 8 1 0.000440964 0.000795083 -0.000459339 9 1 -0.000358562 -0.000326994 0.001244272 10 1 -0.001710863 -0.000557255 0.000510739 11 1 -0.001490320 -0.000122379 -0.000459417 12 1 0.000626844 0.000813567 -0.000888043 13 1 -0.000573404 -0.000249127 0.000404564 14 1 -0.000091130 0.000645398 0.000853493 15 6 0.003264369 -0.001693364 -0.005800740 16 1 -0.000613529 0.001321626 0.000941427 17 6 0.002226645 -0.000680584 0.009988236 18 1 0.002221909 -0.001525620 -0.001426615 19 6 -0.010254705 0.000948997 -0.023787373 20 6 -0.003410500 0.002439519 -0.008326396 21 8 0.002298351 0.001667619 0.002560319 22 8 0.004711578 -0.004123824 0.007908871 23 8 0.007461963 0.000046585 0.008986447 ------------------------------------------------------------------- Cartesian Forces: Max 0.023787373 RMS 0.004274389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007794524 RMS 0.001542466 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 1.74D-03 DEPred=-1.66D-03 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.06D+00 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66575. Iteration 1 RMS(Cart)= 0.05457611 RMS(Int)= 0.00227903 Iteration 2 RMS(Cart)= 0.00262717 RMS(Int)= 0.00041534 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00041533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88947 -0.00044 -0.00720 0.00000 -0.00726 2.88220 R2 2.90953 0.00214 -0.00167 0.00000 -0.00165 2.90788 R3 2.11234 0.00047 0.00551 0.00000 0.00551 2.11785 R4 2.11440 0.00004 -0.00429 0.00000 -0.00429 2.11011 R5 2.90668 0.00127 -0.00706 0.00000 -0.00712 2.89956 R6 2.11523 -0.00085 0.00300 0.00000 0.00300 2.11823 R7 2.11811 -0.00059 -0.00712 0.00000 -0.00712 2.11098 R8 2.83201 0.00204 0.00381 0.00000 0.00379 2.83580 R9 2.11466 -0.00057 -0.00295 0.00000 -0.00295 2.11171 R10 2.90062 0.00300 -0.00160 0.00000 -0.00161 2.89901 R11 2.53817 -0.00022 -0.00100 0.00000 -0.00103 2.53714 R12 2.06914 -0.00071 -0.00293 0.00000 -0.00293 2.06621 R13 2.83893 -0.00040 -0.00694 0.00000 -0.00695 2.83198 R14 2.06729 -0.00019 -0.00124 0.00000 -0.00124 2.06606 R15 2.11169 0.00069 -0.00036 0.00000 -0.00036 2.11134 R16 2.87669 0.00779 0.01804 0.00000 0.01810 2.89479 R17 2.12240 0.00021 -0.00207 0.00000 -0.00207 2.12034 R18 2.92503 0.00234 -0.00167 0.00000 -0.00144 2.92359 R19 2.85253 0.00267 0.00224 0.00000 0.00264 2.85517 R20 2.11953 0.00004 -0.00230 0.00000 -0.00230 2.11722 R21 2.85238 0.00189 0.00275 0.00000 0.00242 2.85480 R22 2.30434 0.00299 0.00307 0.00000 0.00307 2.30741 R23 2.63911 0.00378 0.00158 0.00000 0.00124 2.64035 R24 2.30375 0.00220 0.00301 0.00000 0.00301 2.30676 R25 2.63705 0.00322 0.00427 0.00000 0.00437 2.64142 A1 1.92097 -0.00001 -0.00018 0.00000 0.00102 1.92199 A2 1.93491 -0.00114 -0.01128 0.00000 -0.01159 1.92333 A3 1.92402 0.00012 0.00679 0.00000 0.00653 1.93055 A4 1.89763 0.00127 -0.00523 0.00000 -0.00553 1.89210 A5 1.89013 0.00042 0.02102 0.00000 0.02068 1.91082 A6 1.89528 -0.00062 -0.01117 0.00000 -0.01102 1.88426 A7 1.91789 0.00029 -0.00328 0.00000 -0.00214 1.91575 A8 1.93316 -0.00055 -0.00993 0.00000 -0.01017 1.92300 A9 1.91782 0.00025 0.01252 0.00000 0.01225 1.93008 A10 1.90935 0.00000 -0.01428 0.00000 -0.01453 1.89483 A11 1.90267 0.00017 0.01842 0.00000 0.01810 1.92077 A12 1.88237 -0.00016 -0.00367 0.00000 -0.00357 1.87880 A13 1.87621 -0.00131 -0.01989 0.00000 -0.01968 1.85653 A14 1.95950 -0.00066 -0.00788 0.00000 -0.00814 1.95136 A15 1.83783 0.00285 0.02437 0.00000 0.02460 1.86243 A16 1.94966 0.00072 0.01076 0.00000 0.01081 1.96047 A17 1.91283 -0.00061 -0.00415 0.00000 -0.00438 1.90845 A18 1.92383 -0.00089 -0.00291 0.00000 -0.00291 1.92092 A19 1.99715 0.00042 -0.00460 0.00000 -0.00436 1.99279 A20 2.08403 0.00028 0.00290 0.00000 0.00279 2.08683 A21 2.20145 -0.00070 0.00194 0.00000 0.00184 2.20329 A22 1.99443 -0.00002 0.00414 0.00000 0.00437 1.99879 A23 2.20165 -0.00014 -0.00189 0.00000 -0.00200 2.19965 A24 2.08707 0.00016 -0.00223 0.00000 -0.00234 2.08474 A25 1.87508 -0.00068 0.02246 0.00000 0.02272 1.89780 A26 1.94435 -0.00014 -0.00036 0.00000 -0.00068 1.94366 A27 1.84824 0.00195 -0.01535 0.00000 -0.01517 1.83307 A28 1.96275 -0.00023 -0.00919 0.00000 -0.00918 1.95357 A29 1.90318 -0.00082 -0.01162 0.00000 -0.01179 1.89139 A30 1.92587 0.00002 0.01373 0.00000 0.01372 1.93959 A31 1.92762 -0.00029 -0.00378 0.00000 -0.00383 1.92379 A32 1.92053 -0.00118 -0.01024 0.00000 -0.01011 1.91042 A33 1.99572 -0.00024 -0.00098 0.00000 -0.00116 1.99456 A34 1.92337 0.00060 0.00759 0.00000 0.00763 1.93100 A35 1.87801 0.00047 0.00574 0.00000 0.00574 1.88375 A36 1.81502 0.00076 0.00266 0.00000 0.00276 1.81778 A37 1.90997 -0.00047 0.00664 0.00000 0.00695 1.91692 A38 1.90343 0.00003 0.00361 0.00000 0.00359 1.90703 A39 1.98727 0.00128 -0.01351 0.00000 -0.01360 1.97366 A40 1.93091 0.00059 0.00765 0.00000 0.00772 1.93863 A41 1.81801 0.00012 -0.00096 0.00000 -0.00126 1.81676 A42 1.91312 -0.00153 -0.00333 0.00000 -0.00324 1.90988 A43 2.30853 0.00205 0.00614 0.00000 0.00904 2.31757 A44 1.93213 0.00016 0.00340 0.00000 0.00537 1.93750 A45 2.01227 -0.00034 0.01050 0.00000 0.01340 2.02567 A46 2.31921 0.00117 0.00255 0.00000 0.00261 2.32182 A47 1.93398 -0.00055 0.00065 0.00000 0.00142 1.93540 A48 2.02333 -0.00024 0.00103 0.00000 0.00109 2.02442 A49 1.91386 0.00014 0.00077 0.00000 0.00046 1.91432 D1 -0.00451 -0.00001 -0.11733 0.00000 -0.11738 -0.12190 D2 2.10713 -0.00018 -0.14331 0.00000 -0.14326 1.96387 D3 -2.09806 -0.00056 -0.14624 0.00000 -0.14634 -2.24440 D4 2.09562 0.00083 -0.13107 0.00000 -0.13100 1.96462 D5 -2.07593 0.00067 -0.15704 0.00000 -0.15687 -2.23280 D6 0.00207 0.00029 -0.15997 0.00000 -0.15995 -0.15788 D7 -2.08838 -0.00061 -0.14786 0.00000 -0.14798 -2.23636 D8 0.02325 -0.00077 -0.17383 0.00000 -0.17385 -0.15060 D9 2.10126 -0.00115 -0.17677 0.00000 -0.17693 1.92432 D10 -0.95509 -0.00077 0.08925 0.00000 0.08920 -0.86589 D11 -3.11200 0.00007 0.08551 0.00000 0.08555 -3.02646 D12 1.07693 -0.00108 0.07859 0.00000 0.07869 1.15561 D13 -3.07758 -0.00016 0.10646 0.00000 0.10630 -2.97128 D14 1.04869 0.00068 0.10272 0.00000 0.10264 1.15133 D15 -1.04556 -0.00047 0.09580 0.00000 0.09578 -0.94978 D16 1.14931 -0.00036 0.11104 0.00000 0.11102 1.26034 D17 -1.00760 0.00048 0.10730 0.00000 0.10737 -0.90023 D18 -3.10186 -0.00067 0.10038 0.00000 0.10051 -3.00135 D19 0.96304 -0.00011 0.08227 0.00000 0.08235 1.04539 D20 3.11403 -0.00055 0.07736 0.00000 0.07732 -3.09183 D21 -1.07548 -0.00019 0.08481 0.00000 0.08478 -0.99070 D22 -1.16286 0.00039 0.10531 0.00000 0.10532 -1.05753 D23 0.98813 -0.00005 0.10040 0.00000 0.10030 1.08843 D24 3.08181 0.00031 0.10785 0.00000 0.10775 -3.09362 D25 3.06577 0.00048 0.10755 0.00000 0.10767 -3.10974 D26 -1.06642 0.00005 0.10264 0.00000 0.10265 -0.96377 D27 1.02726 0.00040 0.11008 0.00000 0.11011 1.13736 D28 -1.00625 -0.00053 -0.00099 0.00000 -0.00132 -1.00756 D29 2.10181 -0.00058 0.00849 0.00000 0.00829 2.11010 D30 3.11993 0.00074 0.01564 0.00000 0.01546 3.13539 D31 -0.05520 0.00068 0.02513 0.00000 0.02507 -0.03013 D32 0.98255 0.00181 0.01500 0.00000 0.01494 0.99749 D33 -2.19258 0.00175 0.02449 0.00000 0.02455 -2.16803 D34 1.09239 -0.00101 0.00654 0.00000 0.00691 1.09930 D35 -1.02201 -0.00146 -0.00942 0.00000 -0.00925 -1.03126 D36 3.11857 -0.00039 0.00147 0.00000 0.00164 3.12021 D37 -0.92102 -0.00068 0.01898 0.00000 0.01906 -0.90196 D38 -3.03542 -0.00114 0.00302 0.00000 0.00290 -3.03252 D39 1.10516 -0.00007 0.01392 0.00000 0.01378 1.11894 D40 -3.07369 -0.00058 0.01020 0.00000 0.01037 -3.06333 D41 1.09510 -0.00104 -0.00575 0.00000 -0.00579 1.08930 D42 -1.04751 0.00004 0.00514 0.00000 0.00509 -1.04242 D43 -0.00221 0.00025 -0.02070 0.00000 -0.02073 -0.02294 D44 -3.13535 -0.00039 -0.02613 0.00000 -0.02603 3.12181 D45 -3.10763 0.00029 -0.03094 0.00000 -0.03110 -3.13873 D46 0.04242 -0.00036 -0.03637 0.00000 -0.03639 0.00602 D47 1.00513 0.00033 -0.01180 0.00000 -0.01146 0.99368 D48 -3.13244 -0.00047 -0.00256 0.00000 -0.00242 -3.13485 D49 -0.99043 -0.00119 0.00061 0.00000 0.00058 -0.98985 D50 -2.14431 0.00092 -0.00676 0.00000 -0.00654 -2.15085 D51 0.00131 0.00012 0.00248 0.00000 0.00250 0.00381 D52 2.14332 -0.00059 0.00565 0.00000 0.00550 2.14881 D53 1.07284 0.00092 0.01835 0.00000 0.01815 1.09100 D54 -1.05448 0.00114 0.01805 0.00000 0.01779 -1.03668 D55 -3.08928 0.00114 0.02228 0.00000 0.02194 -3.06734 D56 3.08577 0.00074 0.03109 0.00000 0.03115 3.11692 D57 0.95845 0.00096 0.03079 0.00000 0.03079 0.98924 D58 -1.07636 0.00096 0.03502 0.00000 0.03493 -1.04142 D59 -1.03345 -0.00010 0.02063 0.00000 0.02064 -1.01281 D60 3.12241 0.00012 0.02034 0.00000 0.02028 -3.14049 D61 1.08761 0.00012 0.02456 0.00000 0.02442 1.11203 D62 -0.02543 0.00028 -0.03670 0.00000 -0.03677 -0.06220 D63 2.07224 0.00039 -0.02288 0.00000 -0.02281 2.04944 D64 -2.15656 -0.00105 -0.02363 0.00000 -0.02357 -2.18013 D65 -2.15527 0.00103 -0.03014 0.00000 -0.03027 -2.18554 D66 -0.05760 0.00114 -0.01632 0.00000 -0.01631 -0.07391 D67 1.99679 -0.00030 -0.01707 0.00000 -0.01708 1.97971 D68 2.11951 -0.00018 -0.04171 0.00000 -0.04186 2.07765 D69 -2.06600 -0.00007 -0.02789 0.00000 -0.02790 -2.09390 D70 -0.01161 -0.00151 -0.02863 0.00000 -0.02867 -0.04028 D71 -1.08289 0.00155 0.03231 0.00000 0.03243 -1.05046 D72 2.19102 -0.00215 -0.03649 0.00000 -0.03630 2.15471 D73 1.06523 0.00137 0.03106 0.00000 0.03100 1.09622 D74 -1.94405 -0.00234 -0.03774 0.00000 -0.03774 -1.98178 D75 3.10549 0.00262 0.04363 0.00000 0.04362 -3.13407 D76 0.09622 -0.00108 -0.02517 0.00000 -0.02511 0.07110 D77 1.26746 -0.00487 -0.12646 0.00000 -0.12653 1.14092 D78 -2.15518 0.00350 0.07455 0.00000 0.07441 -2.08078 D79 -2.93645 -0.00468 -0.12617 0.00000 -0.12612 -3.06257 D80 -0.07591 0.00368 0.07485 0.00000 0.07482 -0.00108 D81 -0.86984 -0.00466 -0.11938 0.00000 -0.11936 -0.98920 D82 1.99070 0.00371 0.08164 0.00000 0.08158 2.07229 D83 0.14108 -0.00453 -0.09442 0.00000 -0.09441 0.04667 D84 3.05366 0.00270 0.06941 0.00000 0.06918 3.12284 D85 -0.14943 0.00355 0.07447 0.00000 0.07450 -0.07493 D86 3.09986 0.00041 0.01844 0.00000 0.01849 3.11836 Item Value Threshold Converged? Maximum Force 0.007795 0.000450 NO RMS Force 0.001542 0.000300 NO Maximum Displacement 0.262923 0.001800 NO RMS Displacement 0.054499 0.001200 NO Predicted change in Energy=-6.047506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134710 0.745463 -0.087493 2 6 0 -1.078205 -0.778288 -0.052630 3 6 0 0.344338 -1.252329 -0.378167 4 6 0 1.238518 -0.658086 0.670282 5 6 0 1.191045 0.681945 0.738330 6 6 0 0.280316 1.323769 -0.263911 7 1 0 0.412744 -2.367184 -0.412228 8 1 0 -1.354352 -1.152234 0.967353 9 1 0 -1.803611 -1.214999 -0.781292 10 1 0 -1.767324 1.089680 -0.946171 11 1 0 -1.585151 1.143761 0.853411 12 1 0 1.834296 -1.316959 1.307808 13 1 0 1.746744 1.310360 1.439485 14 1 0 0.279058 2.437384 -0.173595 15 6 0 0.717397 0.883830 -1.664626 16 1 0 0.038402 1.327346 -2.440010 17 6 0 0.703825 -0.660996 -1.747303 18 1 0 -0.036000 -1.017174 -2.509575 19 6 0 2.100921 -1.017519 -2.198097 20 6 0 2.137006 1.260261 -2.019320 21 8 0 2.718074 2.330237 -2.106403 22 8 0 2.631683 -2.076203 -2.495398 23 8 0 2.878404 0.129876 -2.374773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525197 0.000000 3 C 2.502648 1.534379 0.000000 4 C 2.859438 2.429867 1.500643 0.000000 5 C 2.468837 2.812009 2.388492 1.342597 0.000000 6 C 1.538785 2.511745 2.579425 2.391363 1.498618 7 H 3.491223 2.208354 1.117471 2.185119 3.350630 8 H 2.182247 1.120919 2.169330 2.656202 3.145745 9 H 2.184536 1.117085 2.185770 3.416397 3.856892 10 H 1.120720 2.182339 3.204177 3.834409 3.428665 11 H 1.116620 2.184531 3.313753 3.354593 2.816698 12 H 3.874977 3.259389 2.250925 1.093391 2.175705 13 H 3.309614 3.816962 3.440636 2.173649 1.093309 14 H 2.206525 3.492470 3.695957 3.348825 2.178278 15 C 2.436554 2.930077 2.521373 2.846202 2.457499 16 H 2.692418 3.373439 3.316552 3.880224 3.441944 17 C 2.848387 2.461972 1.534092 2.476009 2.866923 18 H 3.190695 2.679522 2.177810 3.444536 3.865428 19 C 4.246418 3.842799 2.540249 3.016708 3.512643 20 C 3.834201 4.284989 3.495732 3.423637 2.972192 21 O 4.629411 5.319083 4.632084 4.339255 3.625078 22 O 5.286353 4.627631 3.223877 3.738114 4.487741 23 O 4.660008 4.676736 3.509759 3.547177 3.583764 6 7 8 9 10 6 C 0.000000 7 H 3.696305 0.000000 8 H 3.212281 2.549897 0.000000 9 H 3.325024 2.525068 1.806525 0.000000 10 H 2.170969 4.121613 2.976290 2.310854 0.000000 11 H 2.181922 4.233221 2.310378 2.878147 1.809588 12 H 3.443632 2.466233 3.210999 4.196320 4.883032 13 H 2.247699 4.328132 3.987992 4.890227 4.253085 14 H 1.117272 4.812348 4.105503 4.248143 2.569214 15 C 1.531858 3.497200 3.919824 3.397182 2.594685 16 H 2.189507 4.231027 4.438267 3.550758 2.355565 17 C 2.513782 2.185917 3.441913 2.743599 3.132611 18 H 3.259306 2.534317 3.720931 2.480030 3.143334 19 C 3.540806 2.803724 4.687978 4.158330 4.579403 20 C 2.555932 4.325988 5.189405 4.815401 4.052720 21 O 3.217206 5.500049 6.177397 5.896631 4.796240 22 O 4.697688 3.057443 5.360302 4.832356 5.636859 23 O 3.554037 4.020742 5.543449 5.125342 4.954282 11 12 13 14 15 11 H 0.000000 12 H 4.237244 0.000000 13 H 3.387147 2.632073 0.000000 14 H 2.490679 4.325322 2.454855 0.000000 15 C 3.421959 3.863457 3.298028 2.197464 0.000000 16 H 3.676446 4.925822 4.239010 2.535101 1.122034 17 C 3.906440 3.322944 3.889671 3.500992 1.547096 18 H 4.287096 4.261489 4.918401 4.182109 2.212546 19 C 5.250711 3.528757 4.333182 4.399336 2.411195 20 C 4.703255 4.219416 3.481113 2.871287 1.510893 21 O 5.355929 5.073454 3.815357 3.113844 2.507981 22 O 6.274104 3.959376 5.266425 5.594469 3.621667 23 O 5.601112 4.092052 4.150031 4.114168 2.396394 16 17 18 19 20 16 H 0.000000 17 C 2.208197 0.000000 18 H 2.346732 1.120385 0.000000 19 C 3.132236 1.510696 2.159503 0.000000 20 C 2.141406 2.412307 3.185751 2.285070 0.000000 21 O 2.880577 3.624034 4.353462 3.405401 1.220685 22 O 4.279290 2.505812 2.870239 1.221027 3.406368 23 O 3.082823 2.397496 3.134907 1.397214 1.397780 21 22 23 21 O 0.000000 22 O 4.424420 0.000000 23 O 2.222457 2.223107 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330631 0.692397 -0.682814 2 6 0 -2.349615 -0.822952 -0.510815 3 6 0 -1.050700 -1.285000 0.162720 4 6 0 -0.995714 -0.594515 1.493936 5 6 0 -1.039172 0.745375 1.420632 6 6 0 -1.102651 1.290277 0.026033 7 1 0 -1.006174 -2.397396 0.259327 8 1 0 -3.214160 -1.128110 0.134089 9 1 0 -2.469416 -1.328988 -1.499478 10 1 0 -2.275596 0.957745 -1.770277 11 1 0 -3.260468 1.147234 -0.264046 12 1 0 -0.949281 -1.190599 2.409377 13 1 0 -1.029091 1.436450 2.267767 14 1 0 -1.130195 2.407158 0.015254 15 6 0 0.103919 0.760084 -0.754783 16 1 0 0.073303 1.129391 -1.813856 17 6 0 0.103489 -0.786535 -0.716381 18 1 0 -0.004294 -1.215074 -1.745944 19 6 0 1.464287 -1.141157 -0.164408 20 6 0 1.441782 1.143801 -0.166835 21 8 0 1.977687 2.218291 0.053052 22 8 0 2.035359 -2.205580 0.013882 23 8 0 2.211381 0.008732 0.103576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3062791 0.8796872 0.6583630 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1411028816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001520 0.002387 -0.001317 Ang= -0.36 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.002982 -0.005130 0.002453 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159320280903 A.U. after 11 cycles NFock= 10 Conv=0.18D-08 -V/T= 0.9966 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 0.000295315 0.001087723 0.001060588 2 6 -0.002285563 -0.000250354 0.001394996 3 6 -0.000335523 -0.001558454 -0.000508773 4 6 0.001508747 -0.001417012 0.001027202 5 6 0.000885839 0.000965442 0.002135679 6 6 -0.002399451 0.000535029 -0.000982133 7 1 -0.000431743 -0.000630311 0.000355991 8 1 -0.000394628 0.000067992 -0.000608990 9 1 -0.000460893 -0.000270723 -0.000979024 10 1 -0.001245882 -0.000009159 0.001148108 11 1 -0.000261544 0.000089694 0.000997196 12 1 0.000475846 0.000142326 0.000111747 13 1 0.000433529 0.000104763 0.000462475 14 1 -0.000154132 0.000544658 -0.000799957 15 6 0.002325032 0.000882708 -0.003349459 16 1 -0.000523275 0.001005319 0.000578045 17 6 0.001650945 -0.000776811 0.001988122 18 1 0.000493514 -0.000729537 -0.000982459 19 6 -0.001444134 -0.002094038 -0.006086602 20 6 -0.000428402 0.002608798 -0.002513789 21 8 -0.000273973 -0.002396027 0.000874299 22 8 0.000139215 0.002507202 0.002527857 23 8 0.002431163 -0.000409228 0.002148881 ------------------------------------------------------------------- Cartesian Forces: Max 0.006086602 RMS 0.001493733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003237177 RMS 0.000800806 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00436 0.00741 0.01142 0.01217 Eigenvalues --- 0.01752 0.01975 0.02251 0.02439 0.02985 Eigenvalues --- 0.03425 0.03756 0.04086 0.04681 0.04862 Eigenvalues --- 0.05144 0.05242 0.05284 0.05354 0.06010 Eigenvalues --- 0.06216 0.06845 0.07609 0.07905 0.08030 Eigenvalues --- 0.08154 0.08227 0.08824 0.10280 0.11230 Eigenvalues --- 0.13487 0.15951 0.16038 0.16514 0.18964 Eigenvalues --- 0.22247 0.23456 0.24816 0.24935 0.26408 Eigenvalues --- 0.27091 0.27900 0.29241 0.30437 0.30788 Eigenvalues --- 0.32396 0.33874 0.36113 0.36904 0.37159 Eigenvalues --- 0.37219 0.37230 0.37230 0.37235 0.37242 Eigenvalues --- 0.37265 0.38110 0.39863 0.41591 0.52197 Eigenvalues --- 0.57201 0.80250 1.01655 RFO step: Lambda=-1.50846123D-03 EMin= 2.33445475D-03 Quartic linear search produced a step of -0.00275. Iteration 1 RMS(Cart)= 0.03896113 RMS(Int)= 0.00112365 Iteration 2 RMS(Cart)= 0.00131712 RMS(Int)= 0.00034078 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00034078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88220 0.00162 -0.00001 0.00658 0.00667 2.88887 R2 2.90788 0.00189 0.00000 -0.00061 -0.00062 2.90726 R3 2.11785 -0.00018 0.00001 -0.00273 -0.00272 2.11513 R4 2.11011 0.00098 -0.00001 0.00551 0.00550 2.11561 R5 2.89956 0.00312 -0.00001 0.01108 0.01115 2.91070 R6 2.11823 -0.00048 0.00000 -0.00263 -0.00262 2.11561 R7 2.11098 0.00104 -0.00001 0.00771 0.00770 2.11868 R8 2.83580 0.00197 0.00001 0.00504 0.00512 2.84092 R9 2.11171 0.00059 0.00000 0.00369 0.00369 2.11540 R10 2.89901 0.00273 0.00000 0.00434 0.00431 2.90332 R11 2.53714 0.00134 0.00000 0.00387 0.00386 2.54100 R12 2.06621 0.00024 0.00000 0.00267 0.00267 2.06888 R13 2.83198 0.00268 -0.00001 0.01590 0.01582 2.84780 R14 2.06606 0.00058 0.00000 0.00296 0.00296 2.06901 R15 2.11134 0.00048 0.00000 0.00240 0.00240 2.11374 R16 2.89479 0.00324 0.00002 0.00748 0.00748 2.90227 R17 2.12034 0.00031 0.00000 0.00202 0.00202 2.12235 R18 2.92359 0.00191 0.00000 0.00508 0.00479 2.92838 R19 2.85517 0.00051 0.00000 0.00198 0.00210 2.85727 R20 2.11722 0.00057 0.00000 0.00293 0.00293 2.12015 R21 2.85480 0.00057 0.00000 -0.00020 -0.00040 2.85440 R22 2.30741 -0.00273 0.00000 -0.00469 -0.00469 2.30272 R23 2.64035 0.00062 0.00000 -0.00029 -0.00023 2.64012 R24 2.30676 -0.00229 0.00000 -0.00394 -0.00394 2.30282 R25 2.64142 0.00076 0.00001 -0.00060 -0.00036 2.64106 A1 1.92199 0.00003 0.00000 0.00215 0.00079 1.92277 A2 1.92333 -0.00060 -0.00001 0.00431 0.00466 1.92798 A3 1.93055 0.00021 0.00001 -0.00386 -0.00349 1.92707 A4 1.89210 0.00049 -0.00001 0.00347 0.00383 1.89593 A5 1.91082 0.00020 0.00003 -0.00981 -0.00936 1.90146 A6 1.88426 -0.00032 -0.00002 0.00381 0.00361 1.88786 A7 1.91575 -0.00011 -0.00001 0.00291 0.00162 1.91737 A8 1.92300 0.00010 -0.00001 0.00408 0.00439 1.92738 A9 1.93008 -0.00011 0.00002 -0.00632 -0.00597 1.92411 A10 1.89483 -0.00016 -0.00002 0.00836 0.00867 1.90350 A11 1.92077 0.00033 0.00003 -0.01038 -0.00997 1.91080 A12 1.87880 -0.00005 -0.00001 0.00154 0.00138 1.88017 A13 1.85653 -0.00039 -0.00003 0.01234 0.01209 1.86862 A14 1.95136 -0.00011 -0.00001 0.00133 0.00165 1.95301 A15 1.86243 0.00098 0.00003 -0.01020 -0.01047 1.85196 A16 1.96047 -0.00001 0.00001 -0.00636 -0.00641 1.95406 A17 1.90845 -0.00034 -0.00001 0.00172 0.00196 1.91040 A18 1.92092 -0.00010 0.00000 0.00125 0.00125 1.92216 A19 1.99279 -0.00012 -0.00001 0.00151 0.00134 1.99412 A20 2.08683 0.00042 0.00000 0.00106 0.00115 2.08797 A21 2.20329 -0.00030 0.00000 -0.00264 -0.00257 2.20073 A22 1.99879 0.00001 0.00001 -0.00336 -0.00366 1.99514 A23 2.19965 -0.00030 0.00000 -0.00035 -0.00022 2.19943 A24 2.08474 0.00028 0.00000 0.00368 0.00380 2.08853 A25 1.89780 -0.00063 0.00003 -0.02291 -0.02323 1.87457 A26 1.94366 -0.00020 0.00000 -0.00186 -0.00145 1.94221 A27 1.83307 0.00159 -0.00002 0.01683 0.01660 1.84967 A28 1.95357 0.00021 -0.00001 0.01018 0.01012 1.96370 A29 1.89139 -0.00040 -0.00002 0.01136 0.01165 1.90304 A30 1.93959 -0.00051 0.00002 -0.01328 -0.01329 1.92630 A31 1.92379 -0.00043 -0.00001 -0.00471 -0.00466 1.91912 A32 1.91042 -0.00050 -0.00001 0.00263 0.00226 1.91268 A33 1.99456 0.00035 0.00000 -0.00206 -0.00193 1.99263 A34 1.93100 0.00054 0.00001 0.00386 0.00388 1.93488 A35 1.88375 0.00024 0.00001 0.00263 0.00259 1.88635 A36 1.81778 -0.00013 0.00000 -0.00190 -0.00169 1.81609 A37 1.91692 0.00016 0.00001 -0.00203 -0.00230 1.91462 A38 1.90703 -0.00009 0.00001 -0.00327 -0.00323 1.90380 A39 1.97366 0.00053 -0.00002 0.00973 0.00992 1.98359 A40 1.93863 0.00004 0.00001 -0.00154 -0.00152 1.93711 A41 1.81676 -0.00032 0.00000 -0.00084 -0.00081 1.81595 A42 1.90988 -0.00032 0.00000 -0.00195 -0.00199 1.90790 A43 2.31757 0.00085 0.00000 0.00742 0.00694 2.32452 A44 1.93750 0.00037 0.00000 0.00395 0.00319 1.94068 A45 2.02567 -0.00111 0.00001 -0.00728 -0.00775 2.01792 A46 2.32182 0.00070 0.00000 0.00520 0.00331 2.32513 A47 1.93540 0.00024 0.00000 0.00504 0.00356 1.93897 A48 2.02442 -0.00088 0.00000 -0.00456 -0.00643 2.01799 A49 1.91432 -0.00011 0.00000 -0.00187 -0.00152 1.91279 D1 -0.12190 0.00066 -0.00016 0.08784 0.08771 -0.03418 D2 1.96387 0.00046 -0.00020 0.10251 0.10223 2.06610 D3 -2.24440 0.00039 -0.00020 0.10303 0.10295 -2.14144 D4 1.96462 0.00090 -0.00018 0.09620 0.09593 2.06054 D5 -2.23280 0.00070 -0.00022 0.11087 0.11044 -2.12236 D6 -0.15788 0.00063 -0.00022 0.11139 0.11116 -0.04672 D7 -2.23636 0.00025 -0.00020 0.10124 0.10116 -2.13520 D8 -0.15060 0.00005 -0.00024 0.11591 0.11568 -0.03492 D9 1.92432 -0.00002 -0.00024 0.11643 0.11640 2.04072 D10 -0.86589 -0.00085 0.00012 -0.07198 -0.07175 -0.93764 D11 -3.02646 -0.00055 0.00012 -0.06764 -0.06757 -3.09403 D12 1.15561 -0.00080 0.00011 -0.06095 -0.06093 1.09468 D13 -2.97128 -0.00043 0.00015 -0.08072 -0.08035 -3.05163 D14 1.15133 -0.00013 0.00014 -0.07637 -0.07617 1.07516 D15 -0.94978 -0.00038 0.00013 -0.06969 -0.06954 -1.01932 D16 1.26034 -0.00044 0.00015 -0.08179 -0.08160 1.17873 D17 -0.90023 -0.00013 0.00015 -0.07744 -0.07743 -0.97766 D18 -3.00135 -0.00039 0.00014 -0.07076 -0.07079 -3.07214 D19 1.04539 0.00006 0.00011 -0.05816 -0.05806 0.98732 D20 -3.09183 -0.00028 0.00011 -0.05698 -0.05686 3.13449 D21 -0.99070 0.00017 0.00012 -0.06121 -0.06105 -1.05175 D22 -1.05753 0.00010 0.00015 -0.07003 -0.06983 -1.12737 D23 1.08843 -0.00024 0.00014 -0.06886 -0.06863 1.01980 D24 -3.09362 0.00020 0.00015 -0.07308 -0.07282 3.11674 D25 -3.10974 0.00006 0.00015 -0.07089 -0.07085 3.10260 D26 -0.96377 -0.00028 0.00014 -0.06972 -0.06965 -1.03342 D27 1.13736 0.00017 0.00015 -0.07394 -0.07384 1.06352 D28 -1.00756 -0.00025 0.00000 0.00468 0.00504 -1.00252 D29 2.11010 -0.00022 0.00001 0.00152 0.00173 2.11183 D30 3.13539 0.00016 0.00002 -0.00142 -0.00124 3.13415 D31 -0.03013 0.00018 0.00003 -0.00458 -0.00455 -0.03469 D32 0.99749 0.00053 0.00002 0.00008 0.00013 0.99762 D33 -2.16803 0.00056 0.00003 -0.00309 -0.00319 -2.17122 D34 1.09930 -0.00066 0.00001 -0.01251 -0.01287 1.08643 D35 -1.03126 -0.00075 -0.00001 -0.00721 -0.00747 -1.03873 D36 3.12021 -0.00063 0.00000 -0.00897 -0.00934 3.11087 D37 -0.90196 -0.00056 0.00003 -0.02243 -0.02244 -0.92440 D38 -3.03252 -0.00065 0.00000 -0.01712 -0.01704 -3.04956 D39 1.11894 -0.00053 0.00002 -0.01888 -0.01891 1.10003 D40 -3.06333 -0.00025 0.00001 -0.01643 -0.01654 -3.07986 D41 1.08930 -0.00034 -0.00001 -0.01113 -0.01114 1.07817 D42 -1.04242 -0.00022 0.00001 -0.01289 -0.01300 -1.05543 D43 -0.02294 -0.00002 -0.00003 0.00577 0.00568 -0.01726 D44 3.12181 0.00010 -0.00004 0.01715 0.01690 3.13871 D45 -3.13873 -0.00006 -0.00004 0.00912 0.00918 -3.12955 D46 0.00602 0.00006 -0.00005 0.02050 0.02040 0.02642 D47 0.99368 0.00078 -0.00002 0.02069 0.02022 1.01389 D48 -3.13485 0.00021 0.00000 0.00898 0.00875 -3.12611 D49 -0.98985 -0.00056 0.00000 0.00680 0.00683 -0.98301 D50 -2.15085 0.00067 -0.00001 0.01011 0.00976 -2.14108 D51 0.00381 0.00011 0.00000 -0.00160 -0.00171 0.00210 D52 2.14881 -0.00067 0.00001 -0.00378 -0.00362 2.14520 D53 1.09100 0.00048 0.00003 -0.01157 -0.01138 1.07962 D54 -1.03668 0.00042 0.00003 -0.01506 -0.01467 -1.05136 D55 -3.06734 0.00071 0.00003 -0.01317 -0.01288 -3.08023 D56 3.11692 0.00036 0.00004 -0.02426 -0.02430 3.09262 D57 0.98924 0.00030 0.00004 -0.02774 -0.02759 0.96165 D58 -1.04142 0.00059 0.00005 -0.02585 -0.02580 -1.06722 D59 -1.01281 0.00003 0.00003 -0.01239 -0.01241 -1.02522 D60 -3.14049 -0.00003 0.00003 -0.01588 -0.01570 3.12699 D61 1.11203 0.00026 0.00003 -0.01399 -0.01391 1.09812 D62 -0.06220 0.00002 -0.00005 0.03290 0.03280 -0.02939 D63 2.04944 0.00004 -0.00003 0.02645 0.02626 2.07570 D64 -2.18013 -0.00050 -0.00003 0.02293 0.02274 -2.15740 D65 -2.18554 0.00054 -0.00004 0.03455 0.03462 -2.15092 D66 -0.07391 0.00056 -0.00002 0.02809 0.02807 -0.04583 D67 1.97971 0.00002 -0.00002 0.02458 0.02455 2.00426 D68 2.07765 0.00009 -0.00006 0.03073 0.03072 2.10837 D69 -2.09390 0.00011 -0.00004 0.02428 0.02417 -2.06972 D70 -0.04028 -0.00043 -0.00004 0.02076 0.02065 -0.01963 D71 -1.05046 0.00038 0.00004 0.07068 0.07067 -0.97979 D72 2.15471 -0.00073 -0.00005 -0.04667 -0.04687 2.10785 D73 1.09622 0.00023 0.00004 0.06517 0.06529 1.16151 D74 -1.98178 -0.00087 -0.00005 -0.05217 -0.05225 -2.03404 D75 -3.13407 0.00089 0.00006 0.06984 0.07007 -3.06400 D76 0.07110 -0.00021 -0.00003 -0.04751 -0.04747 0.02363 D77 1.14092 -0.00118 -0.00017 -0.05687 -0.05699 1.08393 D78 -2.08078 0.00070 0.00010 0.00950 0.00971 -2.07106 D79 -3.06257 -0.00091 -0.00017 -0.05473 -0.05504 -3.11761 D80 -0.00108 0.00097 0.00010 0.01163 0.01166 0.01058 D81 -0.98920 -0.00119 -0.00016 -0.05791 -0.05819 -1.04739 D82 2.07229 0.00068 0.00011 0.00846 0.00851 2.08080 D83 0.04667 -0.00116 -0.00013 -0.04269 -0.04260 0.00407 D84 3.12284 0.00046 0.00010 0.01215 0.01199 3.13483 D85 -0.07493 0.00084 0.00010 0.05709 0.05701 -0.01792 D86 3.11836 -0.00011 0.00003 -0.03864 -0.03828 3.08008 Item Value Threshold Converged? Maximum Force 0.003237 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.175871 0.001800 NO RMS Displacement 0.038924 0.001200 NO Predicted change in Energy=-9.435692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.126584 0.756211 -0.050859 2 6 0 -1.090364 -0.771805 -0.080118 3 6 0 0.341736 -1.255629 -0.375846 4 6 0 1.234876 -0.659478 0.676283 5 6 0 1.196985 0.683262 0.736903 6 6 0 0.285015 1.324637 -0.276982 7 1 0 0.408805 -2.372823 -0.397896 8 1 0 -1.421433 -1.189489 0.904404 9 1 0 -1.786746 -1.161339 -0.867717 10 1 0 -1.802162 1.147087 -0.853104 11 1 0 -1.510634 1.118857 0.936228 12 1 0 1.821140 -1.318080 1.325230 13 1 0 1.765230 1.312771 1.429407 14 1 0 0.288516 2.441188 -0.210346 15 6 0 0.702787 0.871772 -1.683788 16 1 0 0.000963 1.300411 -2.448685 17 6 0 0.712196 -0.676426 -1.749789 18 1 0 -0.018486 -1.050485 -2.514590 19 6 0 2.116014 -1.015984 -2.192011 20 6 0 2.111636 1.264207 -2.067570 21 8 0 2.695933 2.332398 -2.118094 22 8 0 2.683856 -2.067437 -2.430454 23 8 0 2.884138 0.138117 -2.364929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528725 0.000000 3 C 2.511788 1.540276 0.000000 4 C 2.847701 2.447754 1.503353 0.000000 5 C 2.454560 2.831379 2.393524 1.344642 0.000000 6 C 1.538458 2.515054 2.582782 2.397428 1.506988 7 H 3.502672 2.216247 1.119423 2.184446 3.353901 8 H 2.187513 1.119531 2.179949 2.718258 3.223564 9 H 2.186337 1.121159 2.186609 3.430160 3.857461 10 H 1.119280 2.187764 3.255321 3.850493 3.426096 11 H 1.119530 2.187279 3.284965 3.281444 2.749668 12 H 3.858158 3.278761 2.255259 1.094804 2.177399 13 H 3.295988 3.844287 3.447021 2.176750 1.094873 14 H 2.206149 3.498799 3.700902 3.360928 2.193832 15 C 2.454876 2.913503 2.523273 2.863177 2.477804 16 H 2.705012 3.330944 3.308493 3.889618 3.458224 17 C 2.884428 2.458887 1.536372 2.481795 2.875311 18 H 3.249924 2.674555 2.178548 3.450431 3.880136 19 C 4.270791 3.847152 2.550284 3.021690 3.508645 20 C 3.848540 4.283471 3.513410 3.463813 3.006519 21 O 4.622712 5.303345 4.631588 4.346786 3.621809 22 O 5.306120 4.631142 3.219623 3.705901 4.450762 23 O 4.671494 4.673862 3.516076 3.550379 3.572818 6 7 8 9 10 6 C 0.000000 7 H 3.701507 0.000000 8 H 3.260133 2.538904 0.000000 9 H 3.289565 2.551248 1.809602 0.000000 10 H 2.172498 4.181549 2.948453 2.308524 0.000000 11 H 2.176828 4.201900 2.310289 2.920574 1.813145 12 H 3.451191 2.465022 3.272294 4.224976 4.893925 13 H 2.258969 4.331574 4.085555 4.900463 4.238348 14 H 1.118543 4.819165 4.165143 4.209163 2.541411 15 C 1.535814 3.502477 3.931902 3.316216 2.653414 16 H 2.190335 4.226668 4.412031 3.428641 2.412601 17 C 2.521091 2.190303 3.443886 2.694049 3.232837 18 H 3.277226 2.532104 3.698257 2.418930 3.281974 19 C 3.535308 2.823902 4.704404 4.123883 4.671579 20 C 2.558594 4.349188 5.228368 4.745556 4.099568 21 O 3.196529 5.507190 6.204183 5.819282 4.820583 22 O 4.679535 3.066009 5.361480 4.821767 5.739821 23 O 3.538756 4.037488 5.566778 5.074188 5.026434 11 12 13 14 15 11 H 0.000000 12 H 4.146167 0.000000 13 H 3.318451 2.633507 0.000000 14 H 2.510007 4.340395 2.478468 0.000000 15 C 3.438717 3.885918 3.318923 2.192195 0.000000 16 H 3.711540 4.940847 4.260562 2.528679 1.123101 17 C 3.921569 3.331249 3.895263 3.502700 1.549633 18 H 4.340588 4.266151 4.931707 4.194708 2.214845 19 C 5.243663 3.542485 4.319818 4.383924 2.412286 20 C 4.707948 4.273604 3.514429 2.856280 1.512002 21 O 5.338237 5.093891 3.806653 3.073596 2.508920 22 O 6.251461 3.925681 5.212313 5.567246 3.622305 23 O 5.583325 4.107036 4.126591 4.084558 2.400103 16 17 18 19 20 16 H 0.000000 17 C 2.214089 0.000000 18 H 2.351900 1.121934 0.000000 19 C 3.147223 1.510485 2.159013 0.000000 20 C 2.145111 2.413602 3.177270 2.283589 0.000000 21 O 2.904677 3.622689 4.355361 3.399034 1.218600 22 O 4.305885 2.507122 2.888584 1.218545 3.399849 23 O 3.109765 2.399835 3.140127 1.397092 1.397591 21 22 23 21 O 0.000000 22 O 4.410925 0.000000 23 O 2.216126 2.215598 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350469 0.716374 -0.628508 2 6 0 -2.343717 -0.810332 -0.550257 3 6 0 -1.053292 -1.293216 0.138275 4 6 0 -0.996689 -0.628282 1.485393 5 6 0 -1.029140 0.715203 1.440054 6 6 0 -1.092083 1.287677 0.047457 7 1 0 -1.016245 -2.409014 0.220317 8 1 0 -3.227468 -1.175726 0.031826 9 1 0 -2.406322 -1.251776 -1.578948 10 1 0 -2.367363 1.053465 -1.695687 11 1 0 -3.256879 1.129540 -0.117565 12 1 0 -0.960871 -1.242343 2.391065 13 1 0 -1.001027 1.389361 2.302299 14 1 0 -1.101849 2.406173 0.044262 15 6 0 0.100202 0.761185 -0.764938 16 1 0 0.040489 1.137774 -1.821333 17 6 0 0.108414 -0.788055 -0.731029 18 1 0 0.005198 -1.213167 -1.764161 19 6 0 1.471914 -1.135500 -0.181743 20 6 0 1.450230 1.147872 -0.204538 21 8 0 1.965922 2.218299 0.066078 22 8 0 2.036808 -2.191984 0.040942 23 8 0 2.209785 0.015955 0.103846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3056004 0.8782035 0.6586054 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.8811826763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005741 -0.000775 -0.000698 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159668254942 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9966 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 0.001280834 -0.000751684 0.000548738 2 6 0.000645055 0.000444527 -0.001159559 3 6 -0.000875411 0.000331926 0.000432966 4 6 -0.001649378 0.001303603 -0.000413660 5 6 0.000183865 0.000877140 -0.003924179 6 6 0.001437920 -0.002355627 0.001403617 7 1 -0.000989954 0.000913817 0.000138714 8 1 0.000311829 0.000302711 -0.000468452 9 1 0.000775815 0.000282876 0.001078824 10 1 -0.001294023 -0.000371782 0.000776413 11 1 -0.000155410 -0.000382286 -0.000666522 12 1 -0.000034429 0.000648377 -0.000857691 13 1 -0.000990671 -0.000457092 -0.000378846 14 1 0.000485653 -0.000634455 0.000371791 15 6 0.000216664 -0.000314859 -0.003347188 16 1 -0.000320578 0.000086419 0.001415012 17 6 -0.000053852 0.000989428 0.000786816 18 1 0.001003663 -0.000324174 -0.000363612 19 6 -0.001089662 0.000947361 0.001695504 20 6 0.000671174 -0.001982946 0.009187937 21 8 0.000121303 0.003151320 -0.003105830 22 8 0.000954671 -0.003126496 -0.000684674 23 8 -0.000635076 0.000421897 -0.002466118 ------------------------------------------------------------------- Cartesian Forces: Max 0.009187937 RMS 0.001675801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004495236 RMS 0.000838367 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -3.48D-04 DEPred=-9.44D-04 R= 3.69D-01 Trust test= 3.69D-01 RLast= 4.93D-01 DXMaxT set to 1.20D+00 ITU= 0 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00275 0.00483 0.00735 0.01184 0.01220 Eigenvalues --- 0.01742 0.01984 0.02215 0.02806 0.03095 Eigenvalues --- 0.03380 0.03640 0.04016 0.04617 0.04865 Eigenvalues --- 0.05147 0.05241 0.05273 0.05313 0.05913 Eigenvalues --- 0.06212 0.06845 0.07596 0.07922 0.08059 Eigenvalues --- 0.08167 0.08326 0.08811 0.10149 0.11166 Eigenvalues --- 0.13388 0.15937 0.16039 0.16626 0.18961 Eigenvalues --- 0.22229 0.23801 0.24769 0.24980 0.26689 Eigenvalues --- 0.27250 0.28018 0.29434 0.30410 0.31120 Eigenvalues --- 0.33396 0.33942 0.36277 0.36942 0.37164 Eigenvalues --- 0.37219 0.37230 0.37230 0.37233 0.37241 Eigenvalues --- 0.37503 0.38107 0.39892 0.41827 0.51173 Eigenvalues --- 0.57816 0.80266 1.03449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.56198357D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65333 0.34667 Iteration 1 RMS(Cart)= 0.02460256 RMS(Int)= 0.00124193 Iteration 2 RMS(Cart)= 0.00105295 RMS(Int)= 0.00047111 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00047111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88887 -0.00159 -0.00231 -0.00198 -0.00447 2.88441 R2 2.90726 0.00032 0.00021 -0.00244 -0.00224 2.90503 R3 2.11513 0.00009 0.00094 -0.00163 -0.00069 2.11444 R4 2.11561 -0.00066 -0.00191 0.00146 -0.00045 2.11516 R5 2.91070 -0.00198 -0.00386 -0.00063 -0.00460 2.90610 R6 2.11561 -0.00062 0.00091 -0.00378 -0.00287 2.11273 R7 2.11868 -0.00134 -0.00267 0.00100 -0.00167 2.11701 R8 2.84092 -0.00181 -0.00178 0.00326 0.00148 2.84241 R9 2.11540 -0.00097 -0.00128 -0.00039 -0.00167 2.11373 R10 2.90332 -0.00122 -0.00149 0.00048 -0.00102 2.90231 R11 2.54100 -0.00199 -0.00134 0.00081 -0.00050 2.54050 R12 2.06888 -0.00092 -0.00093 -0.00062 -0.00154 2.06734 R13 2.84780 -0.00450 -0.00548 0.00230 -0.00316 2.84463 R14 2.06901 -0.00102 -0.00102 -0.00015 -0.00117 2.06784 R15 2.11374 -0.00061 -0.00083 0.00059 -0.00024 2.11350 R16 2.90227 -0.00182 -0.00259 0.00670 0.00421 2.90648 R17 2.12235 -0.00073 -0.00070 -0.00090 -0.00159 2.12076 R18 2.92838 -0.00084 -0.00166 0.00063 -0.00086 2.92752 R19 2.85727 -0.00077 -0.00073 0.00066 0.00038 2.85764 R20 2.12015 -0.00030 -0.00101 0.00059 -0.00043 2.11972 R21 2.85440 -0.00032 0.00014 -0.00015 -0.00043 2.85397 R22 2.30272 0.00328 0.00163 -0.00147 0.00016 2.30287 R23 2.64012 0.00136 0.00008 0.00164 0.00144 2.64156 R24 2.30282 0.00295 0.00137 -0.00107 0.00029 2.30311 R25 2.64106 0.00118 0.00012 0.00130 0.00166 2.64272 A1 1.92277 -0.00050 -0.00027 0.00147 0.00163 1.92441 A2 1.92798 -0.00045 -0.00161 -0.00080 -0.00257 1.92541 A3 1.92707 0.00009 0.00121 -0.00446 -0.00335 1.92372 A4 1.89593 0.00111 -0.00133 0.00875 0.00729 1.90322 A5 1.90146 0.00021 0.00324 -0.00225 0.00087 1.90233 A6 1.88786 -0.00044 -0.00125 -0.00259 -0.00380 1.88406 A7 1.91737 0.00023 -0.00056 0.00045 0.00023 1.91759 A8 1.92738 -0.00018 -0.00152 0.00012 -0.00145 1.92593 A9 1.92411 0.00012 0.00207 0.00038 0.00234 1.92645 A10 1.90350 -0.00023 -0.00301 0.00242 -0.00067 1.90283 A11 1.91080 0.00004 0.00346 -0.00350 -0.00014 1.91066 A12 1.88017 0.00002 -0.00048 0.00010 -0.00034 1.87983 A13 1.86862 -0.00024 -0.00419 0.00674 0.00264 1.87126 A14 1.95301 -0.00065 -0.00057 -0.00671 -0.00744 1.94557 A15 1.85196 0.00147 0.00363 0.00030 0.00410 1.85606 A16 1.95406 0.00070 0.00222 0.00022 0.00250 1.95655 A17 1.91040 -0.00132 -0.00068 -0.00494 -0.00577 1.90464 A18 1.92216 0.00004 -0.00043 0.00434 0.00392 1.92608 A19 1.99412 0.00033 -0.00046 0.00156 0.00110 1.99523 A20 2.08797 -0.00006 -0.00040 0.00199 0.00156 2.08953 A21 2.20073 -0.00027 0.00089 -0.00328 -0.00242 2.19830 A22 1.99514 0.00032 0.00127 -0.00284 -0.00154 1.99359 A23 2.19943 0.00004 0.00008 0.00015 0.00019 2.19962 A24 2.08853 -0.00035 -0.00132 0.00279 0.00144 2.08997 A25 1.87457 0.00018 0.00805 -0.01092 -0.00276 1.87181 A26 1.94221 0.00000 0.00050 0.00101 0.00132 1.94353 A27 1.84967 0.00098 -0.00576 0.01341 0.00782 1.85749 A28 1.96370 -0.00021 -0.00351 0.00409 0.00064 1.96433 A29 1.90304 -0.00091 -0.00404 -0.00073 -0.00487 1.89817 A30 1.92630 0.00000 0.00461 -0.00643 -0.00187 1.92443 A31 1.91912 -0.00004 0.00162 -0.00647 -0.00471 1.91441 A32 1.91268 0.00020 -0.00078 0.00083 -0.00003 1.91265 A33 1.99263 -0.00123 0.00067 -0.01181 -0.01154 1.98109 A34 1.93488 -0.00025 -0.00135 0.00766 0.00617 1.94105 A35 1.88635 0.00070 -0.00090 0.01266 0.01159 1.89794 A36 1.81609 0.00064 0.00059 -0.00197 -0.00081 1.81528 A37 1.91462 -0.00058 0.00080 -0.00178 -0.00083 1.91379 A38 1.90380 0.00051 0.00112 0.00103 0.00220 1.90600 A39 1.98359 -0.00018 -0.00344 0.00544 0.00170 1.98529 A40 1.93711 0.00001 0.00053 0.00337 0.00383 1.94094 A41 1.81595 0.00068 0.00028 0.00101 0.00145 1.81740 A42 1.90790 -0.00045 0.00069 -0.00899 -0.00830 1.89960 A43 2.32452 -0.00024 -0.00241 0.00317 -0.00027 2.32425 A44 1.94068 -0.00097 -0.00110 0.00107 -0.00053 1.94015 A45 2.01792 0.00120 0.00269 -0.00308 -0.00143 2.01649 A46 2.32513 -0.00010 -0.00115 0.00320 -0.00160 2.32353 A47 1.93897 -0.00070 -0.00124 0.00291 0.00049 1.93945 A48 2.01799 0.00090 0.00223 -0.00103 -0.00245 2.01554 A49 1.91279 0.00033 0.00053 -0.00286 -0.00088 1.91191 D1 -0.03418 -0.00002 -0.03041 0.05227 0.02187 -0.01231 D2 2.06610 -0.00028 -0.03544 0.05566 0.02026 2.08636 D3 -2.14144 -0.00029 -0.03569 0.05610 0.02040 -2.12105 D4 2.06054 0.00075 -0.03325 0.06360 0.03036 2.09090 D5 -2.12236 0.00050 -0.03829 0.06698 0.02875 -2.09361 D6 -0.04672 0.00049 -0.03854 0.06742 0.02889 -0.01783 D7 -2.13520 -0.00002 -0.03507 0.05700 0.02189 -2.11331 D8 -0.03492 -0.00027 -0.04010 0.06038 0.02028 -0.01464 D9 2.04072 -0.00029 -0.04035 0.06082 0.02042 2.06114 D10 -0.93764 -0.00004 0.02487 -0.04096 -0.01616 -0.95380 D11 -3.09403 0.00010 0.02343 -0.03934 -0.01593 -3.10996 D12 1.09468 -0.00051 0.02112 -0.04039 -0.01925 1.07543 D13 -3.05163 0.00012 0.02785 -0.04642 -0.01865 -3.07028 D14 1.07516 0.00026 0.02641 -0.04479 -0.01842 1.05674 D15 -1.01932 -0.00035 0.02411 -0.04584 -0.02174 -1.04105 D16 1.17873 -0.00010 0.02829 -0.04699 -0.01872 1.16001 D17 -0.97766 0.00004 0.02684 -0.04536 -0.01849 -0.99615 D18 -3.07214 -0.00057 0.02454 -0.04641 -0.02181 -3.09394 D19 0.98732 -0.00061 0.02013 -0.03639 -0.01623 0.97109 D20 3.13449 -0.00030 0.01971 -0.03575 -0.01600 3.11849 D21 -1.05175 0.00031 0.02116 -0.03408 -0.01288 -1.06463 D22 -1.12737 -0.00038 0.02421 -0.03836 -0.01416 -1.14153 D23 1.01980 -0.00007 0.02379 -0.03772 -0.01393 1.00587 D24 3.11674 0.00054 0.02525 -0.03604 -0.01081 3.10594 D25 3.10260 -0.00029 0.02456 -0.03787 -0.01328 3.08932 D26 -1.03342 0.00001 0.02415 -0.03723 -0.01305 -1.04647 D27 1.06352 0.00062 0.02560 -0.03555 -0.00993 1.05360 D28 -1.00252 -0.00030 -0.00175 -0.00131 -0.00317 -1.00569 D29 2.11183 -0.00022 -0.00060 0.00880 0.00812 2.11994 D30 3.13415 0.00023 0.00043 0.00233 0.00275 3.13690 D31 -0.03469 0.00031 0.00158 0.01245 0.01404 -0.02065 D32 0.99762 0.00063 -0.00004 0.00013 0.00014 0.99776 D33 -2.17122 0.00071 0.00111 0.01025 0.01143 -2.15979 D34 1.08643 -0.00042 0.00446 -0.01168 -0.00710 1.07933 D35 -1.03873 -0.00039 0.00259 -0.01538 -0.01270 -1.05143 D36 3.11087 -0.00006 0.00324 -0.00827 -0.00478 3.10608 D37 -0.92440 -0.00027 0.00778 -0.01730 -0.00952 -0.93392 D38 -3.04956 -0.00024 0.00591 -0.02100 -0.01512 -3.06469 D39 1.10003 0.00008 0.00655 -0.01389 -0.00720 1.09283 D40 -3.07986 -0.00029 0.00573 -0.01714 -0.01137 -3.09123 D41 1.07817 -0.00026 0.00386 -0.02083 -0.01697 1.06119 D42 -1.05543 0.00006 0.00451 -0.01373 -0.00905 -1.06448 D43 -0.01726 0.00033 -0.00197 0.01177 0.00979 -0.00747 D44 3.13871 -0.00034 -0.00586 0.00322 -0.00264 3.13607 D45 -3.12955 0.00024 -0.00318 0.00079 -0.00240 -3.13195 D46 0.02642 -0.00043 -0.00707 -0.00776 -0.01483 0.01159 D47 1.01389 -0.00032 -0.00701 0.00238 -0.00450 1.00940 D48 -3.12611 -0.00033 -0.00303 -0.00131 -0.00435 -3.13046 D49 -0.98301 -0.00111 -0.00237 -0.00726 -0.00977 -0.99278 D50 -2.14108 0.00030 -0.00338 0.01032 0.00707 -2.13401 D51 0.00210 0.00030 0.00059 0.00663 0.00722 0.00932 D52 2.14520 -0.00049 0.00125 0.00068 0.00180 2.14700 D53 1.07962 0.00025 0.00395 0.00155 0.00538 1.08500 D54 -1.05136 0.00045 0.00509 -0.00435 0.00077 -1.05059 D55 -3.08023 0.00027 0.00447 0.00487 0.00886 -3.07137 D56 3.09262 0.00053 0.00842 -0.00455 0.00386 3.09648 D57 0.96165 0.00073 0.00956 -0.01044 -0.00075 0.96090 D58 -1.06722 0.00055 0.00894 -0.00122 0.00734 -1.05988 D59 -1.02522 -0.00035 0.00430 -0.00418 0.00012 -1.02510 D60 3.12699 -0.00015 0.00544 -0.01007 -0.00449 3.12251 D61 1.09812 -0.00033 0.00482 -0.00085 0.00360 1.10172 D62 -0.02939 0.00030 -0.01137 0.02138 0.00996 -0.01943 D63 2.07570 0.00056 -0.00910 0.02366 0.01463 2.09033 D64 -2.15740 0.00042 -0.00788 0.01529 0.00754 -2.14986 D65 -2.15092 0.00037 -0.01200 0.02394 0.01187 -2.13906 D66 -0.04583 0.00063 -0.00973 0.02622 0.01654 -0.02930 D67 2.00426 0.00049 -0.00851 0.01785 0.00944 2.01370 D68 2.10837 -0.00068 -0.01065 0.00670 -0.00415 2.10422 D69 -2.06972 -0.00042 -0.00838 0.00898 0.00052 -2.06920 D70 -0.01963 -0.00056 -0.00716 0.00061 -0.00657 -0.02620 D71 -0.97979 -0.00148 -0.02450 -0.13824 -0.16255 -1.14234 D72 2.10785 0.00110 0.01625 -0.01381 0.00256 2.11041 D73 1.16151 -0.00184 -0.02263 -0.14514 -0.16788 0.99363 D74 -2.03404 0.00075 0.01811 -0.02072 -0.00278 -2.03681 D75 -3.06400 -0.00148 -0.02429 -0.13158 -0.15583 3.06335 D76 0.02363 0.00110 0.01646 -0.00715 0.00927 0.03291 D77 1.08393 0.00047 0.01976 -0.10989 -0.09019 0.99374 D78 -2.07106 0.00022 -0.00337 0.00477 0.00133 -2.06973 D79 -3.11761 0.00011 0.01908 -0.10850 -0.08935 3.07622 D80 0.01058 -0.00015 -0.00404 0.00615 0.00217 0.01275 D81 -1.04739 0.00027 0.02017 -0.10833 -0.08808 -1.13547 D82 2.08080 0.00001 -0.00295 0.00632 0.00344 2.08424 D83 0.00407 0.00086 0.01477 -0.01101 0.00367 0.00774 D84 3.13483 0.00065 -0.00415 0.08175 0.07763 -3.07073 D85 -0.01792 -0.00124 -0.01977 0.01139 -0.00830 -0.02622 D86 3.08008 0.00082 0.01327 0.11205 0.12509 -3.07801 Item Value Threshold Converged? Maximum Force 0.004495 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.194739 0.001800 NO RMS Displacement 0.024584 0.001200 NO Predicted change in Energy=-5.757694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123497 0.756256 -0.036064 2 6 0 -1.096264 -0.768873 -0.091020 3 6 0 0.332617 -1.255901 -0.384369 4 6 0 1.229150 -0.666060 0.669550 5 6 0 1.201471 0.676590 0.731774 6 6 0 0.285786 1.322735 -0.273207 7 1 0 0.387952 -2.372842 -0.406978 8 1 0 -1.435019 -1.199110 0.883704 9 1 0 -1.789272 -1.142934 -0.887786 10 1 0 -1.815759 1.160853 -0.816478 11 1 0 -1.491248 1.100863 0.963346 12 1 0 1.818425 -1.326829 1.312160 13 1 0 1.771610 1.300596 1.426717 14 1 0 0.292939 2.439010 -0.204399 15 6 0 0.703535 0.873332 -1.683558 16 1 0 0.001113 1.308917 -2.442722 17 6 0 0.714972 -0.674230 -1.753401 18 1 0 -0.003624 -1.050780 -2.528036 19 6 0 2.121337 -1.013330 -2.187016 20 6 0 2.117517 1.266643 -2.047855 21 8 0 2.664902 2.341680 -2.221145 22 8 0 2.713140 -2.066387 -2.347931 23 8 0 2.891637 0.141744 -2.349607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526362 0.000000 3 C 2.508060 1.537840 0.000000 4 C 2.838278 2.448793 1.504137 0.000000 5 C 2.449776 2.836537 2.394829 1.344375 0.000000 6 C 1.537275 2.513579 2.581456 2.394583 1.505314 7 H 3.494755 2.208041 1.118539 2.186237 3.355235 8 H 2.183226 1.118010 2.176184 2.725399 3.239200 9 H 2.185317 1.120275 2.183713 3.429807 3.857226 10 H 1.118915 2.183530 3.262352 3.849332 3.425679 11 H 1.119292 2.182570 3.270651 3.257130 2.735758 12 H 3.848618 3.282628 2.256295 1.093988 2.175125 13 H 3.289024 3.848497 3.447668 2.176074 1.094252 14 H 2.205967 3.497607 3.699505 3.358830 2.192710 15 C 2.462923 2.910720 2.521727 2.860615 2.473961 16 H 2.713335 3.324447 3.305300 3.885208 3.452264 17 C 2.894047 2.460294 1.535834 2.476921 2.870104 18 H 3.275580 2.685588 2.179551 3.448521 3.881034 19 C 4.276328 3.847846 2.551058 3.012734 3.495901 20 C 3.848632 4.277957 3.509456 3.450917 2.985572 21 O 4.651894 5.325349 4.664321 4.411803 3.692410 22 O 5.294509 4.613974 3.190510 3.642573 4.392454 23 O 4.674549 4.672664 3.516270 3.540017 3.554945 6 7 8 9 10 6 C 0.000000 7 H 3.699408 0.000000 8 H 3.264861 2.523239 0.000000 9 H 3.280716 2.546400 1.807437 0.000000 10 H 2.176659 4.184618 2.933430 2.305043 0.000000 11 H 2.176268 4.180407 2.302038 2.924061 1.810160 12 H 3.447109 2.468974 3.284020 4.229546 4.891519 13 H 2.257854 4.332562 4.101934 4.899760 4.233282 14 H 1.118417 4.817051 4.172017 4.199160 2.540656 15 C 1.538040 3.502412 3.931828 3.303433 2.679802 16 H 2.188156 4.224836 4.406562 3.410994 2.442870 17 C 2.522507 2.192049 3.442715 2.690765 3.263427 18 H 3.286577 2.529835 3.702819 2.426408 3.332355 19 C 3.533994 2.832213 4.702288 4.122822 4.701720 20 C 2.551031 4.350830 5.224413 4.734429 4.122880 21 O 3.239275 5.540976 6.243928 5.810340 4.841876 22 O 4.656465 3.044292 5.329434 4.822500 5.768133 23 O 3.535058 4.045415 5.565262 5.069342 5.054566 11 12 13 14 15 11 H 0.000000 12 H 4.119381 0.000000 13 H 3.301643 2.630338 0.000000 14 H 2.517457 4.336889 2.478507 0.000000 15 C 3.446004 3.880466 3.316196 2.192681 0.000000 16 H 3.724477 4.934463 4.255267 2.524355 1.122257 17 C 3.924166 3.322824 3.889676 3.502825 1.549179 18 H 4.362608 4.259480 4.931582 4.203079 2.217076 19 C 5.238833 3.526226 4.305303 4.380921 2.413116 20 C 4.702978 4.255027 3.491913 2.846377 1.512200 21 O 5.380910 5.163209 3.897272 3.114955 2.508387 22 O 6.218754 3.839756 5.145000 5.545332 3.622410 23 O 5.577208 4.088646 4.105852 4.078306 2.401381 16 17 18 19 20 16 H 0.000000 17 C 2.217573 0.000000 18 H 2.361243 1.121708 0.000000 19 C 3.154928 1.510256 2.152477 0.000000 20 C 2.153340 2.412638 3.178091 2.284219 0.000000 21 O 2.865566 3.621702 4.327124 3.398930 1.218756 22 O 4.330907 2.506839 2.905977 1.218627 3.399103 23 O 3.118668 2.399822 3.136317 1.397853 1.398468 21 22 23 21 O 0.000000 22 O 4.410154 0.000000 23 O 2.215317 2.215334 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348474 0.767996 -0.587872 2 6 0 -2.354118 -0.758343 -0.581922 3 6 0 -1.073491 -1.283163 0.088535 4 6 0 -1.003674 -0.666755 1.458789 5 6 0 -1.010209 0.677601 1.462073 6 6 0 -1.075905 1.298289 0.092256 7 1 0 -1.060904 -2.400909 0.128726 8 1 0 -3.242284 -1.141631 -0.021387 9 1 0 -2.415932 -1.152284 -1.628825 10 1 0 -2.388669 1.152580 -1.637849 11 1 0 -3.243621 1.160312 -0.042330 12 1 0 -0.968643 -1.311062 2.342220 13 1 0 -0.971200 1.319269 2.347583 14 1 0 -1.068356 2.416137 0.127124 15 6 0 0.109611 0.783376 -0.741400 16 1 0 0.049499 1.199980 -1.781731 17 6 0 0.099966 -0.765701 -0.756459 18 1 0 0.004278 -1.160744 -1.801932 19 6 0 1.456100 -1.148132 -0.212842 20 6 0 1.457960 1.135333 -0.154177 21 8 0 2.036968 2.192084 0.028564 22 8 0 1.976891 -2.217600 0.051862 23 8 0 2.206045 -0.015065 0.115389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3078291 0.8781565 0.6582366 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.9473504637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.009691 -0.000668 0.007898 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159475950393 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9966 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 0.000061597 0.000447523 -0.000111070 2 6 0.000662373 0.000204675 -0.001262599 3 6 0.000862157 0.000043756 0.000978680 4 6 -0.001086989 0.000655877 -0.000758123 5 6 -0.000214590 0.000476555 -0.002440805 6 6 0.001019019 -0.002089586 0.000021684 7 1 -0.000135308 0.000285422 -0.000075107 8 1 -0.000129184 -0.000289624 0.000543210 9 1 0.000307902 0.000132710 0.000545475 10 1 -0.000806026 0.000133765 0.000228595 11 1 -0.000060297 0.000124877 -0.000263000 12 1 0.000005333 0.000052577 -0.000438692 13 1 -0.000525512 -0.000222067 -0.000274267 14 1 0.000249194 -0.000543900 0.000354164 15 6 0.001244560 -0.000153525 0.003808584 16 1 0.000669340 0.000072042 0.000581454 17 6 -0.001624486 0.000705665 -0.002931132 18 1 -0.000005609 0.000158273 -0.000128721 19 6 0.002503530 0.001313899 0.011046663 20 6 -0.003420458 -0.001518688 -0.007737957 21 8 0.001641259 0.002779560 0.003118566 22 8 -0.000052492 -0.003164327 -0.004242803 23 8 -0.001165313 0.000394541 -0.000562797 ------------------------------------------------------------------- Cartesian Forces: Max 0.011046663 RMS 0.002096068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003269154 RMS 0.000746382 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= 1.92D-04 DEPred=-5.76D-04 R=-3.34D-01 Trust test=-3.34D-01 RLast= 3.73D-01 DXMaxT set to 6.00D-01 ITU= -1 0 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00283 0.00721 0.00866 0.01214 0.01743 Eigenvalues --- 0.01896 0.02026 0.02210 0.02609 0.02959 Eigenvalues --- 0.03404 0.03896 0.04266 0.04791 0.04869 Eigenvalues --- 0.05017 0.05257 0.05272 0.05322 0.05840 Eigenvalues --- 0.06091 0.06820 0.07696 0.07914 0.08024 Eigenvalues --- 0.08180 0.08313 0.08763 0.10071 0.11126 Eigenvalues --- 0.13082 0.15949 0.16037 0.16528 0.19017 Eigenvalues --- 0.22180 0.23466 0.24735 0.24905 0.26214 Eigenvalues --- 0.27186 0.27891 0.29263 0.30370 0.30461 Eigenvalues --- 0.32260 0.33915 0.36125 0.36906 0.37160 Eigenvalues --- 0.37181 0.37223 0.37230 0.37234 0.37237 Eigenvalues --- 0.37271 0.38135 0.39884 0.41624 0.51027 Eigenvalues --- 0.57236 0.80258 1.01411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.05095103D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.33061 0.33855 0.33084 Iteration 1 RMS(Cart)= 0.01285808 RMS(Int)= 0.00040713 Iteration 2 RMS(Cart)= 0.00035307 RMS(Int)= 0.00013304 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88441 -0.00003 0.00078 -0.00367 -0.00294 2.88146 R2 2.90503 0.00016 0.00170 -0.00215 -0.00044 2.90458 R3 2.11444 0.00039 0.00136 -0.00101 0.00036 2.11480 R4 2.11516 -0.00018 -0.00152 0.00004 -0.00148 2.11367 R5 2.90610 -0.00053 -0.00061 -0.00422 -0.00487 2.90123 R6 2.11273 0.00062 0.00279 -0.00240 0.00039 2.11312 R7 2.11701 -0.00062 -0.00143 -0.00091 -0.00234 2.11467 R8 2.84241 -0.00183 -0.00269 -0.00200 -0.00470 2.83771 R9 2.11373 -0.00029 -0.00010 -0.00138 -0.00148 2.11225 R10 2.90231 -0.00123 -0.00075 -0.00183 -0.00257 2.89974 R11 2.54050 -0.00095 -0.00094 -0.00126 -0.00219 2.53831 R12 2.06734 -0.00029 0.00015 -0.00121 -0.00107 2.06627 R13 2.84463 -0.00253 -0.00311 -0.00766 -0.01075 2.83389 R14 2.06784 -0.00057 -0.00019 -0.00147 -0.00167 2.06617 R15 2.11350 -0.00052 -0.00064 -0.00094 -0.00157 2.11193 R16 2.90648 -0.00176 -0.00529 -0.00371 -0.00898 2.89750 R17 2.12076 -0.00078 0.00040 -0.00194 -0.00154 2.11922 R18 2.92752 -0.00040 -0.00101 -0.00107 -0.00198 2.92554 R19 2.85764 -0.00080 -0.00094 -0.00170 -0.00268 2.85496 R20 2.11972 0.00004 -0.00068 -0.00009 -0.00078 2.11894 R21 2.85397 -0.00002 0.00042 -0.00084 -0.00035 2.85362 R22 2.30287 0.00327 0.00145 0.00191 0.00336 2.30623 R23 2.64156 0.00062 -0.00089 0.00208 0.00117 2.64273 R24 2.30311 0.00275 0.00111 0.00167 0.00278 2.30589 R25 2.64272 0.00034 -0.00099 0.00124 0.00017 2.64289 A1 1.92441 -0.00068 -0.00135 -0.00045 -0.00107 1.92333 A2 1.92541 0.00019 0.00018 -0.00014 -0.00013 1.92528 A3 1.92372 0.00018 0.00339 -0.00387 -0.00068 1.92303 A4 1.90322 0.00054 -0.00615 0.01014 0.00378 1.90701 A5 1.90233 0.00014 0.00251 -0.00251 -0.00021 1.90211 A6 1.88406 -0.00035 0.00135 -0.00310 -0.00165 1.88241 A7 1.91759 0.00015 -0.00069 0.00067 0.00066 1.91825 A8 1.92593 0.00004 -0.00048 -0.00025 -0.00092 1.92502 A9 1.92645 -0.00007 0.00041 0.00082 0.00105 1.92750 A10 1.90283 -0.00024 -0.00242 0.00061 -0.00200 1.90083 A11 1.91066 0.00012 0.00339 -0.00203 0.00116 1.91182 A12 1.87983 -0.00001 -0.00023 0.00014 0.00001 1.87985 A13 1.87126 0.00015 -0.00577 0.00505 -0.00060 1.87066 A14 1.94557 -0.00018 0.00443 -0.00492 -0.00067 1.94490 A15 1.85606 0.00039 0.00072 0.00203 0.00291 1.85897 A16 1.95655 0.00029 0.00045 0.00066 0.00113 1.95769 A17 1.90464 -0.00081 0.00321 -0.00731 -0.00421 1.90043 A18 1.92608 0.00015 -0.00304 0.00442 0.00138 1.92746 A19 1.99523 0.00001 -0.00118 0.00174 0.00065 1.99588 A20 2.08953 -0.00018 -0.00142 0.00045 -0.00102 2.08851 A21 2.19830 0.00016 0.00247 -0.00197 0.00046 2.19876 A22 1.99359 0.00043 0.00224 -0.00197 0.00040 1.99400 A23 2.19962 -0.00007 -0.00006 0.00110 0.00096 2.20058 A24 2.08997 -0.00036 -0.00222 0.00089 -0.00140 2.08857 A25 1.87181 0.00032 0.00953 -0.00422 0.00546 1.87727 A26 1.94353 -0.00030 -0.00040 0.00157 0.00095 1.94448 A27 1.85749 0.00080 -0.01072 0.01121 0.00065 1.85814 A28 1.96433 -0.00008 -0.00378 -0.00017 -0.00391 1.96042 A29 1.89817 -0.00062 -0.00059 -0.00389 -0.00466 1.89351 A30 1.92443 -0.00008 0.00565 -0.00396 0.00168 1.92611 A31 1.91441 0.00009 0.00470 -0.00473 -0.00008 1.91432 A32 1.91265 -0.00024 -0.00073 0.00130 0.00077 1.91342 A33 1.98109 0.00027 0.00836 -0.00725 0.00105 1.98214 A34 1.94105 0.00020 -0.00542 0.00598 0.00059 1.94164 A35 1.89794 -0.00064 -0.00862 0.00457 -0.00399 1.89395 A36 1.81528 0.00034 0.00110 0.00072 0.00173 1.81701 A37 1.91379 0.00017 0.00132 -0.00220 -0.00073 1.91306 A38 1.90600 0.00033 -0.00040 0.00315 0.00272 1.90871 A39 1.98529 -0.00134 -0.00442 -0.00149 -0.00601 1.97928 A40 1.94094 -0.00033 -0.00206 0.00262 0.00056 1.94150 A41 1.81740 0.00051 -0.00071 0.00108 0.00030 1.81770 A42 1.89960 0.00064 0.00621 -0.00320 0.00304 1.90264 A43 2.32425 -0.00005 -0.00212 0.00103 -0.00107 2.32318 A44 1.94015 -0.00099 -0.00070 -0.00107 -0.00163 1.93852 A45 2.01649 0.00123 0.00352 0.00121 0.00476 2.02125 A46 2.32353 -0.00038 -0.00002 -0.00036 0.00009 2.32362 A47 1.93945 -0.00044 -0.00151 -0.00011 -0.00126 1.93819 A48 2.01554 0.00103 0.00377 0.00126 0.00549 2.02103 A49 1.91191 0.00061 0.00109 -0.00010 0.00089 1.91280 D1 -0.01231 0.00003 -0.04366 0.04143 -0.00224 -0.01455 D2 2.08636 -0.00013 -0.04738 0.04246 -0.00488 2.08148 D3 -2.12105 -0.00016 -0.04771 0.04300 -0.00478 -2.12583 D4 2.09090 0.00039 -0.05206 0.05370 0.00170 2.09261 D5 -2.09361 0.00022 -0.05578 0.05473 -0.00094 -2.09455 D6 -0.01783 0.00019 -0.05611 0.05527 -0.00084 -0.01867 D7 -2.11331 0.00018 -0.04812 0.04734 -0.00084 -2.11415 D8 -0.01464 0.00001 -0.05185 0.04836 -0.00349 -0.01813 D9 2.06114 -0.00002 -0.05218 0.04890 -0.00339 2.05775 D10 -0.95380 0.00020 0.03456 -0.03029 0.00423 -0.94957 D11 -3.10996 0.00026 0.03302 -0.02822 0.00481 -3.10515 D12 1.07543 0.00003 0.03304 -0.03129 0.00182 1.07725 D13 -3.07028 0.00005 0.03907 -0.03634 0.00264 -3.06765 D14 1.05674 0.00011 0.03753 -0.03427 0.00321 1.05995 D15 -1.04105 -0.00012 0.03756 -0.03734 0.00022 -1.04083 D16 1.16001 0.00008 0.03953 -0.03695 0.00258 1.16259 D17 -0.99615 0.00015 0.03799 -0.03489 0.00316 -0.99299 D18 -3.09394 -0.00009 0.03802 -0.03796 0.00017 -3.09377 D19 0.97109 -0.00032 0.03007 -0.03011 -0.00005 0.97104 D20 3.11849 0.00003 0.02952 -0.02898 0.00054 3.11902 D21 -1.06463 0.00035 0.02882 -0.02513 0.00366 -1.06097 D22 -1.14153 -0.00032 0.03258 -0.03061 0.00193 -1.13960 D23 1.00587 0.00003 0.03203 -0.02948 0.00251 1.00838 D24 3.10594 0.00035 0.03133 -0.02562 0.00564 3.11157 D25 3.08932 -0.00023 0.03233 -0.02997 0.00241 3.09173 D26 -1.04647 0.00011 0.03178 -0.02884 0.00299 -1.04348 D27 1.05360 0.00043 0.03107 -0.02499 0.00612 1.05972 D28 -1.00569 0.00002 0.00046 -0.00631 -0.00606 -1.01175 D29 2.11994 0.00008 -0.00600 0.00803 0.00189 2.12183 D30 3.13690 -0.00004 -0.00143 -0.00402 -0.00552 3.13138 D31 -0.02065 0.00002 -0.00789 0.01031 0.00242 -0.01823 D32 0.99776 0.00014 -0.00014 -0.00494 -0.00507 0.99269 D33 -2.15979 0.00020 -0.00660 0.00940 0.00288 -2.15691 D34 1.07933 -0.00005 0.00901 -0.01261 -0.00339 1.07594 D35 -1.05143 0.00004 0.01098 -0.01646 -0.00537 -1.05680 D36 3.10608 -0.00012 0.00629 -0.01364 -0.00717 3.09892 D37 -0.93392 -0.00003 0.01380 -0.01599 -0.00215 -0.93607 D38 -3.06469 0.00006 0.01576 -0.01984 -0.00412 -3.06881 D39 1.09283 -0.00010 0.01108 -0.01702 -0.00592 1.08691 D40 -3.09123 0.00005 0.01308 -0.01480 -0.00164 -3.09287 D41 1.06119 0.00014 0.01505 -0.01865 -0.00361 1.05758 D42 -1.06448 -0.00002 0.01036 -0.01583 -0.00541 -1.06989 D43 -0.00747 0.00009 -0.00843 0.01877 0.01038 0.00291 D44 3.13607 -0.00018 -0.00382 0.00274 -0.00098 3.13509 D45 -3.13195 0.00003 -0.00143 0.00336 0.00187 -3.13008 D46 0.01159 -0.00024 0.00318 -0.01267 -0.00949 0.00210 D47 1.00940 0.00007 -0.00368 -0.00636 -0.00979 0.99960 D48 -3.13046 -0.00014 0.00002 -0.00742 -0.00731 -3.13777 D49 -0.99278 -0.00072 0.00428 -0.01533 -0.01104 -1.00382 D50 -2.13401 0.00032 -0.00797 0.00857 0.00077 -2.13324 D51 0.00932 0.00011 -0.00427 0.00750 0.00325 0.01257 D52 2.14700 -0.00047 -0.00001 -0.00040 -0.00048 2.14652 D53 1.08500 0.00010 0.00016 -0.00071 -0.00062 1.08438 D54 -1.05059 -0.00005 0.00434 -0.00593 -0.00180 -1.05239 D55 -3.07137 -0.00048 -0.00167 -0.00329 -0.00511 -3.07648 D56 3.09648 0.00058 0.00546 -0.00173 0.00379 3.10027 D57 0.96090 0.00044 0.00963 -0.00696 0.00261 0.96351 D58 -1.05988 0.00000 0.00362 -0.00432 -0.00070 -1.06058 D59 -1.02510 0.00002 0.00402 -0.00716 -0.00311 -1.02821 D60 3.12251 -0.00013 0.00820 -0.01238 -0.00430 3.11821 D61 1.10172 -0.00056 0.00219 -0.00975 -0.00760 1.09412 D62 -0.01943 -0.00014 -0.01752 0.02075 0.00324 -0.01619 D63 2.09033 0.00017 -0.01848 0.02493 0.00653 2.09686 D64 -2.14986 0.00105 -0.01257 0.02304 0.01055 -2.13931 D65 -2.13906 -0.00022 -0.01940 0.02191 0.00244 -2.13661 D66 -0.02930 0.00009 -0.02036 0.02609 0.00573 -0.02357 D67 2.01370 0.00097 -0.01444 0.02419 0.00975 2.02345 D68 2.10422 0.00024 -0.00739 0.01329 0.00587 2.11009 D69 -2.06920 0.00056 -0.00835 0.01747 0.00916 -2.06005 D70 -0.02620 0.00144 -0.00243 0.01558 0.01318 -0.01303 D71 -1.14234 0.00154 0.08543 -0.00647 0.07897 -1.06336 D72 2.11041 -0.00099 0.01379 -0.01599 -0.00214 2.10827 D73 0.99363 0.00136 0.09078 -0.01412 0.07667 1.07029 D74 -2.03681 -0.00116 0.01915 -0.02364 -0.00445 -2.04126 D75 3.06335 0.00147 0.08113 -0.00469 0.07638 3.13973 D76 0.03291 -0.00106 0.00950 -0.01420 -0.00473 0.02818 D77 0.99374 0.00190 0.07923 0.00960 0.08879 1.08254 D78 -2.06973 -0.00130 -0.00410 -0.01020 -0.01436 -2.08410 D79 3.07622 0.00172 0.07802 0.00682 0.08490 -3.12206 D80 0.01275 -0.00148 -0.00531 -0.01298 -0.01826 -0.00551 D81 -1.13547 0.00191 0.07821 0.00890 0.08716 -1.04832 D82 2.08424 -0.00129 -0.00512 -0.01090 -0.01600 2.06824 D83 0.00774 0.00087 0.01163 0.00445 0.01602 0.02376 D84 -3.07073 -0.00167 -0.05593 -0.01156 -0.06741 -3.13814 D85 -0.02622 0.00016 -0.01330 0.00655 -0.00671 -0.03293 D86 -3.07801 -0.00181 -0.07107 -0.00104 -0.07216 3.13301 Item Value Threshold Converged? Maximum Force 0.003269 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.109451 0.001800 NO RMS Displacement 0.012870 0.001200 NO Predicted change in Energy=-7.400444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124129 0.755740 -0.040046 2 6 0 -1.095482 -0.768029 -0.088408 3 6 0 0.330689 -1.255037 -0.381494 4 6 0 1.226590 -0.660717 0.666882 5 6 0 1.204176 0.681314 0.718684 6 6 0 0.285141 1.320887 -0.278915 7 1 0 0.385505 -2.371301 -0.399613 8 1 0 -1.429767 -1.193498 0.890180 9 1 0 -1.790353 -1.147001 -0.879467 10 1 0 -1.819587 1.156138 -0.820053 11 1 0 -1.491223 1.103319 0.957697 12 1 0 1.817739 -1.318609 1.309764 13 1 0 1.774463 1.308726 1.409036 14 1 0 0.294387 2.436334 -0.210441 15 6 0 0.702118 0.869229 -1.683589 16 1 0 0.000159 1.302192 -2.443479 17 6 0 0.716193 -0.677420 -1.749835 18 1 0 0.003544 -1.057188 -2.527791 19 6 0 2.127149 -1.016097 -2.167938 20 6 0 2.112416 1.266429 -2.052034 21 8 0 2.673507 2.344281 -2.163226 22 8 0 2.700183 -2.069899 -2.392710 23 8 0 2.890001 0.142149 -2.347526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524805 0.000000 3 C 2.505256 1.535266 0.000000 4 C 2.834074 2.444176 1.501649 0.000000 5 C 2.449942 2.835563 2.392244 1.343217 0.000000 6 C 1.537040 2.511171 2.578368 2.389060 1.499627 7 H 3.490941 2.204689 1.117756 2.184247 3.352502 8 H 2.181344 1.118215 2.172590 2.718447 3.237590 9 H 2.183783 1.119035 2.181391 3.424852 3.855389 10 H 1.119103 2.182213 3.260335 3.845924 3.425830 11 H 1.118508 2.180112 3.267207 3.253137 2.738684 12 H 3.844411 3.277938 2.252935 1.093424 2.173828 13 H 3.287471 3.846015 3.444324 2.174779 1.093370 14 H 2.205814 3.494934 3.695511 3.351182 2.184281 15 C 2.459531 2.908021 2.519111 2.853160 2.461360 16 H 2.709082 3.321536 3.301583 3.877047 3.440120 17 C 2.892078 2.459821 1.534474 2.470082 2.859698 18 H 3.278296 2.691108 2.180082 3.443685 3.873436 19 C 4.270613 3.843349 2.544748 2.995581 3.473567 20 C 3.845013 4.276150 3.510420 3.448345 2.973910 21 O 4.631781 5.310049 4.649566 4.374139 3.637279 22 O 5.305151 4.627283 3.213019 3.676735 4.414520 23 O 4.670567 4.670772 3.516744 3.535278 3.540389 6 7 8 9 10 6 C 0.000000 7 H 3.695523 0.000000 8 H 3.260341 2.519127 0.000000 9 H 3.280062 2.542347 1.806608 0.000000 10 H 2.179416 4.181152 2.932174 2.304091 0.000000 11 H 2.175320 4.175809 2.298630 2.920375 1.808593 12 H 3.440886 2.466054 3.276889 4.223802 4.887805 13 H 2.251090 4.329321 4.098466 4.896504 4.231940 14 H 1.117585 4.812218 4.166503 4.199289 2.545469 15 C 1.533289 3.499982 3.927348 3.305179 2.680859 16 H 2.183324 4.221425 4.403003 3.413299 2.443014 17 C 2.518460 2.191275 3.441099 2.694591 3.264447 18 H 3.285114 2.530203 3.708839 2.437848 3.337512 19 C 3.524612 2.827875 4.694167 4.126029 4.702352 20 C 2.546733 4.352677 5.220625 4.736155 4.121964 21 O 3.209713 5.530100 6.219006 5.810606 4.837736 22 O 4.668831 3.069367 5.348078 4.827687 5.771385 23 O 3.529004 4.047752 5.561213 5.071767 5.053866 11 12 13 14 15 11 H 0.000000 12 H 4.115691 0.000000 13 H 3.303120 2.629566 0.000000 14 H 2.515925 4.327958 2.466745 0.000000 15 C 3.441212 3.871874 3.302637 2.189116 0.000000 16 H 3.719109 4.925346 4.241471 2.521767 1.121444 17 C 3.921027 3.314464 3.878554 3.499017 1.548132 18 H 4.364716 4.252819 4.922632 4.202308 2.216250 19 C 5.230118 3.504520 4.280646 4.371509 2.412418 20 C 4.698011 4.250994 3.477788 2.839960 1.510781 21 O 5.350246 5.119645 3.826449 3.079295 2.508427 22 O 6.233974 3.879621 5.169656 5.554844 3.624030 23 O 5.571667 4.081585 4.088654 4.070336 2.399227 16 17 18 19 20 16 H 0.000000 17 C 2.216464 0.000000 18 H 2.360888 1.121297 0.000000 19 C 3.158239 1.510068 2.154270 0.000000 20 C 2.148520 2.412325 3.173780 2.285514 0.000000 21 O 2.882930 3.623900 4.339539 3.404508 1.220226 22 O 4.320151 2.507688 2.883694 1.220406 3.404793 23 O 3.115461 2.398826 3.130900 1.398474 1.398557 21 22 23 21 O 0.000000 22 O 4.420222 0.000000 23 O 2.220411 2.220637 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352308 0.741492 -0.597521 2 6 0 -2.349989 -0.782899 -0.562063 3 6 0 -1.066279 -1.288186 0.111595 4 6 0 -0.994368 -0.646044 1.467115 5 6 0 -0.999912 0.696977 1.444845 6 6 0 -1.080852 1.289802 0.069748 7 1 0 -1.048791 -2.404164 0.172129 8 1 0 -3.232739 -1.158851 0.012234 9 1 0 -2.416752 -1.197980 -1.599122 10 1 0 -2.400747 1.105386 -1.654700 11 1 0 -3.247226 1.138698 -0.056772 12 1 0 -0.951156 -1.273511 2.361539 13 1 0 -0.960207 1.355657 2.316638 14 1 0 -1.079366 2.407229 0.088449 15 6 0 0.102034 0.768546 -0.754902 16 1 0 0.037096 1.165971 -1.801551 17 6 0 0.103264 -0.779528 -0.741661 18 1 0 0.014414 -1.194704 -1.779467 19 6 0 1.457432 -1.142739 -0.180756 20 6 0 1.449104 1.142760 -0.182343 21 8 0 1.993352 2.212092 0.039639 22 8 0 2.011343 -2.208094 0.037401 23 8 0 2.204895 0.002901 0.109996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3079303 0.8814718 0.6590566 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2153684009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005130 -0.000919 -0.004205 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160114701859 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9966 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 -0.000475317 0.001110345 0.000016197 2 6 -0.000746547 -0.000397600 -0.000404967 3 6 0.000228287 -0.001044810 0.000486078 4 6 0.001300674 -0.000961190 0.000602780 5 6 0.000667887 0.000154883 0.002000961 6 6 -0.001044734 0.000993231 -0.000593332 7 1 -0.000055762 -0.000378105 -0.000175301 8 1 -0.000383394 -0.000361590 0.000612529 9 1 -0.000225010 -0.000123346 -0.000076671 10 1 -0.000422230 0.000276017 0.000132397 11 1 -0.000216612 0.000416685 0.000290416 12 1 0.000254763 -0.000176165 0.000051100 13 1 0.000275013 0.000051556 0.000247108 14 1 -0.000171254 0.000471971 0.000154403 15 6 0.000210485 0.000170100 -0.002150689 16 1 -0.000272862 0.000042306 0.000004817 17 6 -0.000237524 -0.000121040 -0.000551798 18 1 0.000282235 -0.000128634 -0.000400414 19 6 0.001362565 -0.000827012 -0.000336724 20 6 0.001039226 0.000616944 -0.000363952 21 8 -0.000401582 -0.000937549 0.000135192 22 8 -0.000574057 0.001211016 0.000259466 23 8 -0.000394251 -0.000058014 0.000060403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150689 RMS 0.000640788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002560447 RMS 0.000441710 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -6.39D-04 DEPred=-7.40D-04 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.0091D+00 6.9645D-01 Trust test= 8.63D-01 RLast= 2.32D-01 DXMaxT set to 6.96D-01 ITU= 1 -1 0 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00271 0.00727 0.00860 0.01215 0.01682 Eigenvalues --- 0.01899 0.02069 0.02229 0.02931 0.03073 Eigenvalues --- 0.03397 0.03906 0.04240 0.04807 0.04878 Eigenvalues --- 0.05102 0.05249 0.05285 0.05356 0.05753 Eigenvalues --- 0.06083 0.06841 0.07719 0.07932 0.08110 Eigenvalues --- 0.08188 0.08463 0.08758 0.10261 0.11141 Eigenvalues --- 0.13288 0.15956 0.16039 0.16551 0.19042 Eigenvalues --- 0.22152 0.23474 0.24768 0.24991 0.26789 Eigenvalues --- 0.27232 0.27947 0.29554 0.30332 0.31298 Eigenvalues --- 0.33528 0.34641 0.36350 0.36861 0.37144 Eigenvalues --- 0.37198 0.37225 0.37231 0.37236 0.37246 Eigenvalues --- 0.37675 0.38406 0.39918 0.43033 0.52253 Eigenvalues --- 0.60839 0.80336 1.06383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-4.47096696D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93560 0.04739 0.10042 -0.08342 Iteration 1 RMS(Cart)= 0.00846034 RMS(Int)= 0.00005080 Iteration 2 RMS(Cart)= 0.00004346 RMS(Int)= 0.00003908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88146 0.00174 0.00082 0.00284 0.00368 2.88515 R2 2.90458 0.00086 0.00002 0.00006 0.00008 2.90466 R3 2.11480 0.00027 -0.00024 0.00090 0.00066 2.11546 R4 2.11367 0.00046 0.00056 0.00074 0.00130 2.11498 R5 2.90123 0.00176 0.00132 0.00299 0.00432 2.90555 R6 2.11312 0.00079 -0.00019 0.00178 0.00159 2.11471 R7 2.11467 0.00024 0.00082 -0.00023 0.00059 2.11526 R8 2.83771 0.00133 0.00070 0.00055 0.00126 2.83897 R9 2.11225 0.00038 0.00043 0.00028 0.00071 2.11297 R10 2.89974 0.00157 0.00054 0.00187 0.00240 2.90214 R11 2.53831 0.00118 0.00047 0.00082 0.00129 2.53960 R12 2.06627 0.00027 0.00032 0.00012 0.00043 2.06671 R13 2.83389 0.00256 0.00207 0.00351 0.00557 2.83946 R14 2.06617 0.00033 0.00037 0.00003 0.00040 2.06657 R15 2.11193 0.00048 0.00031 0.00054 0.00084 2.11277 R16 2.89750 0.00210 0.00113 0.00297 0.00409 2.90158 R17 2.11922 0.00018 0.00029 -0.00039 -0.00010 2.11912 R18 2.92554 0.00065 0.00054 0.00063 0.00111 2.92666 R19 2.85496 0.00045 0.00034 -0.00026 0.00006 2.85502 R20 2.11894 0.00014 0.00030 0.00013 0.00043 2.11938 R21 2.85362 0.00051 0.00000 0.00105 0.00106 2.85468 R22 2.30623 -0.00136 -0.00061 -0.00009 -0.00070 2.30553 R23 2.64273 -0.00034 -0.00012 -0.00023 -0.00031 2.64242 R24 2.30589 -0.00103 -0.00051 0.00001 -0.00051 2.30539 R25 2.64289 -0.00026 -0.00007 -0.00056 -0.00062 2.64227 A1 1.92333 -0.00021 0.00011 -0.00252 -0.00260 1.92074 A2 1.92528 0.00009 0.00044 0.00179 0.00228 1.92756 A3 1.92303 0.00023 -0.00019 0.00123 0.00108 1.92412 A4 1.90701 0.00010 -0.00005 0.00359 0.00360 1.91061 A5 1.90211 0.00001 -0.00078 -0.00107 -0.00180 1.90032 A6 1.88241 -0.00022 0.00047 -0.00303 -0.00258 1.87983 A7 1.91825 0.00007 0.00009 0.00173 0.00165 1.91990 A8 1.92502 0.00009 0.00045 -0.00003 0.00046 1.92547 A9 1.92750 -0.00012 -0.00061 -0.00005 -0.00060 1.92690 A10 1.90083 -0.00008 0.00086 0.00012 0.00103 1.90186 A11 1.91182 0.00011 -0.00090 -0.00023 -0.00108 1.91074 A12 1.87985 -0.00007 0.00012 -0.00161 -0.00151 1.87833 A13 1.87066 0.00009 0.00100 0.00208 0.00305 1.87371 A14 1.94490 0.00015 0.00031 -0.00076 -0.00040 1.94450 A15 1.85897 -0.00011 -0.00113 0.00159 0.00041 1.85938 A16 1.95769 -0.00016 -0.00065 0.00121 0.00056 1.95824 A17 1.90043 0.00014 0.00053 -0.00346 -0.00291 1.89752 A18 1.92746 -0.00009 -0.00005 -0.00064 -0.00069 1.92677 A19 1.99588 -0.00012 0.00005 -0.00104 -0.00103 1.99486 A20 2.08851 0.00004 0.00013 0.00031 0.00046 2.08898 A21 2.19876 0.00008 -0.00020 0.00075 0.00057 2.19933 A22 1.99400 -0.00009 -0.00030 0.00073 0.00039 1.99439 A23 2.20058 -0.00013 -0.00008 -0.00081 -0.00087 2.19971 A24 2.08857 0.00022 0.00038 0.00010 0.00051 2.08907 A25 1.87727 0.00002 -0.00224 -0.00029 -0.00258 1.87470 A26 1.94448 -0.00026 -0.00020 -0.00113 -0.00128 1.94320 A27 1.85814 0.00022 0.00121 0.00105 0.00221 1.86035 A28 1.96042 0.00004 0.00109 -0.00128 -0.00020 1.96022 A29 1.89351 -0.00011 0.00135 0.00074 0.00213 1.89563 A30 1.92611 0.00011 -0.00119 0.00104 -0.00013 1.92598 A31 1.91432 -0.00008 -0.00030 -0.00129 -0.00159 1.91274 A32 1.91342 -0.00009 0.00014 -0.00029 -0.00020 1.91322 A33 1.98214 0.00017 -0.00003 -0.00253 -0.00250 1.97963 A34 1.94164 0.00012 0.00018 0.00092 0.00111 1.94275 A35 1.89395 0.00009 0.00028 0.00288 0.00315 1.89710 A36 1.81701 -0.00020 -0.00024 0.00046 0.00019 1.81720 A37 1.91306 0.00022 -0.00013 0.00014 -0.00005 1.91302 A38 1.90871 0.00007 -0.00048 0.00242 0.00194 1.91066 A39 1.97928 -0.00002 0.00119 -0.00102 0.00022 1.97950 A40 1.94150 -0.00009 -0.00023 0.00086 0.00064 1.94214 A41 1.81770 -0.00016 -0.00011 -0.00028 -0.00039 1.81731 A42 1.90264 -0.00004 -0.00022 -0.00226 -0.00249 1.90015 A43 2.32318 0.00006 0.00065 0.00009 0.00080 2.32398 A44 1.93852 0.00004 0.00038 -0.00086 -0.00049 1.93803 A45 2.02125 -0.00010 -0.00093 0.00053 -0.00035 2.02090 A46 2.32362 0.00004 0.00030 -0.00004 0.00043 2.32405 A47 1.93819 0.00007 0.00037 -0.00065 -0.00027 1.93793 A48 2.02103 -0.00011 -0.00085 0.00055 -0.00012 2.02091 A49 1.91280 0.00025 -0.00017 0.00119 0.00096 1.91376 D1 -0.01455 0.00010 0.00709 0.00405 0.01113 -0.00341 D2 2.08148 0.00011 0.00850 0.00528 0.01376 2.09524 D3 -2.12583 0.00000 0.00855 0.00324 0.01180 -2.11403 D4 2.09261 0.00015 0.00738 0.00806 0.01542 2.10803 D5 -2.09455 0.00016 0.00878 0.00929 0.01804 -2.07651 D6 -0.01867 0.00005 0.00884 0.00724 0.01608 -0.00259 D7 -2.11415 0.00008 0.00812 0.00620 0.01433 -2.09982 D8 -0.01813 0.00008 0.00953 0.00743 0.01696 -0.00117 D9 2.05775 -0.00002 0.00958 0.00539 0.01500 2.07275 D10 -0.94957 -0.00009 -0.00598 -0.00300 -0.00896 -0.95853 D11 -3.10515 0.00002 -0.00568 -0.00048 -0.00616 -3.11131 D12 1.07725 -0.00010 -0.00487 -0.00177 -0.00666 1.07059 D13 -3.06765 -0.00014 -0.00656 -0.00593 -0.01246 -3.08011 D14 1.05995 -0.00003 -0.00625 -0.00342 -0.00965 1.05030 D15 -1.04083 -0.00015 -0.00545 -0.00470 -0.01015 -1.05098 D16 1.16259 0.00007 -0.00666 -0.00373 -0.01038 1.15222 D17 -0.99299 0.00018 -0.00635 -0.00121 -0.00757 -1.00056 D18 -3.09377 0.00006 -0.00555 -0.00249 -0.00807 -3.10184 D19 0.97104 0.00019 -0.00456 -0.00319 -0.00777 0.96327 D20 3.11902 0.00013 -0.00451 -0.00077 -0.00528 3.11374 D21 -1.06097 0.00004 -0.00511 -0.00099 -0.00609 -1.06706 D22 -1.13960 0.00008 -0.00571 -0.00430 -0.01000 -1.14960 D23 1.00838 0.00003 -0.00565 -0.00187 -0.00751 1.00087 D24 3.11157 -0.00007 -0.00625 -0.00209 -0.00832 3.10325 D25 3.09173 0.00015 -0.00584 -0.00230 -0.00816 3.08357 D26 -1.04348 0.00010 -0.00578 0.00013 -0.00567 -1.04915 D27 1.05972 0.00000 -0.00638 -0.00009 -0.00648 1.05324 D28 -1.01175 0.00016 0.00086 0.00476 0.00567 -1.00607 D29 2.12183 0.00014 -0.00012 0.00625 0.00617 2.12800 D30 3.13138 0.00002 0.00021 0.00353 0.00374 3.13512 D31 -0.01823 0.00000 -0.00077 0.00502 0.00424 -0.01399 D32 0.99269 0.00014 0.00033 0.00597 0.00628 0.99898 D33 -2.15691 0.00012 -0.00065 0.00746 0.00678 -2.15013 D34 1.07594 -0.00013 -0.00073 -0.00748 -0.00826 1.06768 D35 -1.05680 -0.00020 -0.00006 -0.01019 -0.01028 -1.06708 D36 3.09892 -0.00019 -0.00024 -0.00835 -0.00865 3.09027 D37 -0.93607 -0.00024 -0.00157 -0.00902 -0.01060 -0.94667 D38 -3.06881 -0.00032 -0.00090 -0.01174 -0.01262 -3.08143 D39 1.08691 -0.00031 -0.00107 -0.00990 -0.01099 1.07592 D40 -3.09287 -0.00007 -0.00108 -0.00779 -0.00889 -3.10176 D41 1.05758 -0.00015 -0.00041 -0.01050 -0.01091 1.04668 D42 -1.06989 -0.00014 -0.00058 -0.00866 -0.00928 -1.07916 D43 0.00291 -0.00015 -0.00036 -0.00382 -0.00418 -0.00128 D44 3.13509 0.00007 0.00152 -0.00102 0.00049 3.13558 D45 -3.13008 -0.00012 0.00069 -0.00541 -0.00472 -3.13480 D46 0.00210 0.00010 0.00257 -0.00261 -0.00004 0.00206 D47 0.99960 0.00040 0.00239 0.00474 0.00708 1.00669 D48 -3.13777 0.00011 0.00127 0.00230 0.00357 -3.13420 D49 -1.00382 0.00019 0.00145 0.00329 0.00476 -0.99907 D50 -2.13324 0.00020 0.00064 0.00214 0.00274 -2.13050 D51 0.01257 -0.00009 -0.00047 -0.00030 -0.00077 0.01180 D52 2.14652 -0.00001 -0.00030 0.00069 0.00042 2.14693 D53 1.08438 -0.00013 -0.00100 -0.00698 -0.00796 1.07641 D54 -1.05239 -0.00017 -0.00112 -0.00711 -0.00819 -1.06058 D55 -3.07648 0.00004 -0.00090 -0.00595 -0.00678 -3.08325 D56 3.10027 -0.00005 -0.00234 -0.00643 -0.00878 3.09149 D57 0.96351 -0.00009 -0.00246 -0.00655 -0.00901 0.95450 D58 -1.06058 0.00012 -0.00223 -0.00540 -0.00760 -1.06818 D59 -1.02821 -0.00001 -0.00084 -0.00685 -0.00770 -1.03591 D60 3.11821 -0.00005 -0.00096 -0.00698 -0.00792 3.11029 D61 1.09412 0.00016 -0.00073 -0.00583 -0.00651 1.08761 D62 -0.01619 -0.00009 0.00236 0.00844 0.01080 -0.00538 D63 2.09686 0.00009 0.00152 0.01213 0.01363 2.11049 D64 -2.13931 -0.00009 0.00109 0.00973 0.01079 -2.12852 D65 -2.13661 -0.00001 0.00253 0.00965 0.01220 -2.12441 D66 -0.02357 0.00017 0.00169 0.01334 0.01503 -0.00854 D67 2.02345 -0.00001 0.00126 0.01094 0.01219 2.03564 D68 2.11009 -0.00005 0.00226 0.00557 0.00786 2.11795 D69 -2.06005 0.00013 0.00142 0.00926 0.01068 -2.04936 D70 -0.01303 -0.00005 0.00099 0.00686 0.00784 -0.00518 D71 -1.06336 -0.00006 0.00357 -0.00851 -0.00497 -1.06833 D72 2.10827 -0.00010 -0.00382 -0.00293 -0.00678 2.10149 D73 1.07029 0.00002 0.00336 -0.00976 -0.00639 1.06390 D74 -2.04126 -0.00003 -0.00403 -0.00418 -0.00821 -2.04947 D75 3.13973 0.00009 0.00358 -0.00711 -0.00352 3.13621 D76 0.02818 0.00004 -0.00381 -0.00153 -0.00534 0.02284 D77 1.08254 -0.00006 -0.00894 0.00234 -0.00657 1.07597 D78 -2.08410 -0.00011 0.00171 -0.00987 -0.00812 -2.09221 D79 -3.12206 0.00009 -0.00854 0.00180 -0.00676 -3.12882 D80 -0.00551 0.00005 0.00211 -0.01041 -0.00831 -0.01382 D81 -1.04832 -0.00012 -0.00897 0.00157 -0.00741 -1.05572 D82 2.06824 -0.00016 0.00168 -0.01064 -0.00896 2.05928 D83 0.02376 -0.00002 -0.00465 0.00991 0.00527 0.02903 D84 -3.13814 -0.00005 0.00402 0.00000 0.00404 -3.13410 D85 -0.03293 -0.00002 0.00533 -0.00508 0.00024 -0.03268 D86 3.13301 -0.00006 -0.00067 -0.00055 -0.00124 3.13178 Item Value Threshold Converged? Maximum Force 0.002560 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.038036 0.001800 NO RMS Displacement 0.008460 0.001200 NO Predicted change in Energy=-4.790789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124199 0.760760 -0.034771 2 6 0 -1.099574 -0.764726 -0.091913 3 6 0 0.327854 -1.257196 -0.381719 4 6 0 1.227409 -0.665544 0.665995 5 6 0 1.205259 0.677101 0.719708 6 6 0 0.286297 1.320134 -0.280168 7 1 0 0.378465 -2.374029 -0.400251 8 1 0 -1.442283 -1.195706 0.882301 9 1 0 -1.791745 -1.136591 -0.889130 10 1 0 -1.826829 1.169539 -0.804436 11 1 0 -1.480797 1.104997 0.968693 12 1 0 1.820420 -1.324984 1.305959 13 1 0 1.778237 1.302876 1.409655 14 1 0 0.298927 2.436015 -0.212016 15 6 0 0.699096 0.866425 -1.687773 16 1 0 -0.009151 1.295497 -2.443949 17 6 0 0.719619 -0.680897 -1.750264 18 1 0 0.015337 -1.065938 -2.533561 19 6 0 2.135017 -1.014570 -2.159302 20 6 0 2.106964 1.268976 -2.059811 21 8 0 2.662568 2.348646 -2.177774 22 8 0 2.716144 -2.065898 -2.372582 23 8 0 2.890383 0.147058 -2.347213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526754 0.000000 3 C 2.510175 1.537552 0.000000 4 C 2.838217 2.449309 1.502316 0.000000 5 C 2.450023 2.837226 2.392589 1.343901 0.000000 6 C 1.537081 2.510522 2.579664 2.392453 1.502576 7 H 3.495494 2.206701 1.118133 2.185523 3.353699 8 H 2.184023 1.119055 2.175986 2.730406 3.247049 9 H 2.185288 1.119347 2.182822 3.428642 3.854850 10 H 1.119453 2.185857 3.272674 3.854616 3.429150 11 H 1.119197 2.183136 3.267229 3.249742 2.731298 12 H 3.849502 3.285468 2.254019 1.093653 2.174962 13 H 3.287004 3.848569 3.444793 2.175113 1.093584 14 H 2.205263 3.494993 3.697221 3.354496 2.187081 15 C 2.463328 2.905622 2.520588 2.857668 2.467389 16 H 2.708028 3.311437 3.298880 3.878983 3.444696 17 C 2.901889 2.463051 1.535746 2.469088 2.860204 18 H 3.298381 2.701000 2.182813 3.444791 3.877867 19 C 4.276438 3.846961 2.546470 2.987955 3.466251 20 C 3.847009 4.276734 3.516072 3.456298 2.981461 21 O 4.631786 5.310143 4.656049 4.385435 3.648727 22 O 5.310706 4.631869 3.212704 3.662005 4.401031 23 O 4.673423 4.673060 3.521597 3.536272 3.539292 6 7 8 9 10 6 C 0.000000 7 H 3.697263 0.000000 8 H 3.266309 2.519625 0.000000 9 H 3.274842 2.545598 1.806539 0.000000 10 H 2.182393 4.193276 2.930417 2.307951 0.000000 11 H 2.174525 4.175463 2.302647 2.927953 1.807731 12 H 3.444703 2.467971 3.292633 4.231033 4.896819 13 H 2.254259 4.330676 4.110081 4.896956 4.232787 14 H 1.118032 4.814383 4.173576 4.194390 2.544359 15 C 1.535450 3.501580 3.929780 3.294570 2.693040 16 H 2.183998 4.218100 4.395895 3.392662 2.451086 17 C 2.520531 2.192172 3.445178 2.693726 3.286808 18 H 3.293104 2.528631 3.716128 2.444318 3.373545 19 C 3.521328 2.833349 4.699068 4.128885 4.722523 20 C 2.546483 4.360428 5.227602 4.728337 4.130446 21 O 3.210204 5.538987 6.227061 5.800722 4.840561 22 O 4.663429 3.074049 5.352011 4.835836 5.793596 23 O 3.525627 4.056633 5.568192 5.069130 5.067319 11 12 13 14 15 11 H 0.000000 12 H 4.112979 0.000000 13 H 3.294679 2.630244 0.000000 14 H 2.516566 4.331778 2.470258 0.000000 15 C 3.444658 3.875832 3.308942 2.191257 0.000000 16 H 3.721312 4.927074 4.247950 2.525316 1.121392 17 C 3.927338 3.311663 3.878288 3.501190 1.548720 18 H 4.383738 4.250569 4.926261 4.211136 2.217410 19 C 5.229822 3.493331 4.270281 4.366885 2.412955 20 C 4.697952 4.259007 3.485169 2.836428 1.510811 21 O 5.349242 5.132364 3.839963 3.075489 2.508445 22 O 6.231614 3.857841 5.151080 5.547811 3.624357 23 O 5.569569 4.081347 4.084953 4.063746 2.398768 16 17 18 19 20 16 H 0.000000 17 C 2.217755 0.000000 18 H 2.363261 1.121527 0.000000 19 C 3.164631 1.510630 2.153080 0.000000 20 C 2.150862 2.412996 3.170356 2.285884 0.000000 21 O 2.884104 3.624354 4.335181 3.404390 1.219959 22 O 4.327968 2.508310 2.884475 1.220036 3.404455 23 O 3.120187 2.398765 3.126015 1.398308 1.398229 21 22 23 21 O 0.000000 22 O 4.419165 0.000000 23 O 2.219820 2.219950 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355002 0.755540 -0.584325 2 6 0 -2.352831 -0.771172 -0.573109 3 6 0 -1.070488 -1.290364 0.097788 4 6 0 -0.993042 -0.664354 1.461264 5 6 0 -0.997444 0.679519 1.453779 6 6 0 -1.077221 1.289248 0.082794 7 1 0 -1.057763 -2.407450 0.144473 8 1 0 -3.239696 -1.156940 -0.010136 9 1 0 -2.415097 -1.169173 -1.617454 10 1 0 -2.415653 1.138716 -1.634407 11 1 0 -3.244182 1.145635 -0.027739 12 1 0 -0.946722 -1.302294 2.348375 13 1 0 -0.953534 1.327897 2.333325 14 1 0 -1.071084 2.406820 0.114253 15 6 0 0.102493 0.772099 -0.752933 16 1 0 0.029783 1.176178 -1.796462 17 6 0 0.104006 -0.776612 -0.747871 18 1 0 0.023167 -1.187060 -1.788457 19 6 0 1.456198 -1.142076 -0.182172 20 6 0 1.451218 1.143803 -0.182559 21 8 0 1.997321 2.211645 0.040562 22 8 0 2.007962 -2.207507 0.038965 23 8 0 2.205149 0.002598 0.107760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3071835 0.8806383 0.6586603 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0765982307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003247 -0.000284 0.000573 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160166568756 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9966 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 0.000150422 -0.000222962 0.000024774 2 6 0.000263894 0.000141379 -0.000390244 3 6 -0.000385195 0.000048873 0.000145881 4 6 0.000059452 0.000079185 0.000216923 5 6 0.000047815 0.000048385 -0.000010637 6 6 -0.000133840 -0.000115843 0.000027355 7 1 -0.000135539 0.000012820 -0.000087638 8 1 0.000058456 0.000015800 0.000097881 9 1 0.000040395 0.000019092 0.000032274 10 1 0.000065694 -0.000094407 0.000148970 11 1 -0.000106886 0.000041179 -0.000012165 12 1 0.000053990 -0.000020523 -0.000024177 13 1 0.000003438 0.000034307 0.000053608 14 1 0.000034726 0.000057386 0.000077898 15 6 -0.000216700 0.000035957 -0.000139314 16 1 -0.000068235 -0.000042144 0.000030271 17 6 -0.000464122 -0.000036012 0.000042047 18 1 0.000216963 0.000004960 -0.000058139 19 6 0.000541535 -0.000134574 -0.000163299 20 6 0.000427104 0.000070551 -0.000240172 21 8 -0.000195661 -0.000345204 0.000073695 22 8 -0.000294875 0.000490274 0.000129338 23 8 0.000037169 -0.000088477 0.000024871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541535 RMS 0.000175869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585543 RMS 0.000089927 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 12 13 DE= -5.19D-05 DEPred=-4.79D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 1.1713D+00 2.5190D-01 Trust test= 1.08D+00 RLast= 8.40D-02 DXMaxT set to 6.96D-01 ITU= 1 1 -1 0 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00256 0.00728 0.00802 0.01213 0.01617 Eigenvalues --- 0.01866 0.02093 0.02239 0.02894 0.03282 Eigenvalues --- 0.03388 0.03902 0.04268 0.04797 0.04852 Eigenvalues --- 0.05102 0.05246 0.05286 0.05368 0.05728 Eigenvalues --- 0.06094 0.06820 0.07712 0.07949 0.08119 Eigenvalues --- 0.08186 0.08474 0.08753 0.10313 0.11139 Eigenvalues --- 0.13343 0.15958 0.16041 0.16544 0.19034 Eigenvalues --- 0.22361 0.23814 0.24874 0.25013 0.26809 Eigenvalues --- 0.27232 0.27907 0.29656 0.30542 0.31396 Eigenvalues --- 0.33801 0.34917 0.36359 0.36905 0.37156 Eigenvalues --- 0.37217 0.37231 0.37233 0.37244 0.37265 Eigenvalues --- 0.37698 0.38867 0.39920 0.43343 0.52273 Eigenvalues --- 0.62319 0.80288 1.05431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.38270427D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07017 -0.02283 -0.01002 -0.01313 -0.02418 Iteration 1 RMS(Cart)= 0.00278034 RMS(Int)= 0.00001265 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00001214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88515 -0.00022 0.00011 -0.00098 -0.00086 2.88429 R2 2.90466 -0.00007 -0.00011 -0.00046 -0.00058 2.90409 R3 2.11546 -0.00018 -0.00003 -0.00047 -0.00049 2.11496 R4 2.11498 0.00004 0.00014 0.00003 0.00017 2.11515 R5 2.90555 -0.00039 0.00017 -0.00136 -0.00119 2.90436 R6 2.11471 0.00006 -0.00004 0.00031 0.00026 2.11497 R7 2.11526 -0.00005 0.00005 -0.00026 -0.00021 2.11505 R8 2.83897 0.00021 0.00005 0.00068 0.00073 2.83970 R9 2.11297 -0.00002 0.00001 -0.00010 -0.00009 2.11287 R10 2.90214 0.00006 0.00011 0.00000 0.00011 2.90225 R11 2.53960 -0.00002 0.00006 0.00001 0.00008 2.53968 R12 2.06671 0.00003 -0.00001 0.00005 0.00003 2.06674 R13 2.83946 0.00002 0.00015 0.00024 0.00039 2.83985 R14 2.06657 0.00006 -0.00002 0.00013 0.00010 2.06668 R15 2.11277 0.00006 0.00003 0.00009 0.00013 2.11290 R16 2.90158 0.00018 0.00020 0.00063 0.00082 2.90240 R17 2.11912 0.00001 -0.00009 -0.00012 -0.00021 2.11891 R18 2.92666 -0.00016 0.00007 -0.00037 -0.00032 2.92634 R19 2.85502 0.00025 -0.00006 0.00095 0.00088 2.85590 R20 2.11938 -0.00010 0.00005 -0.00039 -0.00034 2.11904 R21 2.85468 0.00021 0.00003 0.00088 0.00091 2.85559 R22 2.30553 -0.00059 0.00000 -0.00061 -0.00061 2.30492 R23 2.64242 -0.00018 0.00008 -0.00060 -0.00051 2.64191 R24 2.30539 -0.00040 0.00001 -0.00037 -0.00036 2.30503 R25 2.64227 -0.00009 0.00002 -0.00030 -0.00028 2.64199 A1 1.92074 -0.00001 -0.00015 0.00000 -0.00022 1.92052 A2 1.92756 -0.00005 0.00017 -0.00073 -0.00054 1.92702 A3 1.92412 0.00003 -0.00017 0.00065 0.00050 1.92462 A4 1.91061 0.00003 0.00080 0.00003 0.00084 1.91145 A5 1.90032 0.00003 -0.00033 0.00102 0.00071 1.90103 A6 1.87983 -0.00004 -0.00031 -0.00096 -0.00128 1.87855 A7 1.91990 0.00010 0.00019 0.00031 0.00044 1.92034 A8 1.92547 -0.00006 0.00004 -0.00086 -0.00080 1.92467 A9 1.92690 -0.00001 -0.00005 0.00051 0.00048 1.92738 A10 1.90186 -0.00006 0.00016 -0.00097 -0.00079 1.90107 A11 1.91074 -0.00002 -0.00027 0.00062 0.00037 1.91110 A12 1.87833 0.00004 -0.00008 0.00038 0.00029 1.87862 A13 1.87371 -0.00001 0.00058 0.00031 0.00088 1.87459 A14 1.94450 -0.00001 -0.00030 -0.00075 -0.00103 1.94347 A15 1.85938 -0.00002 0.00007 0.00029 0.00035 1.85973 A16 1.95824 0.00003 0.00003 0.00109 0.00112 1.95937 A17 1.89752 0.00005 -0.00057 -0.00032 -0.00089 1.89663 A18 1.92677 -0.00003 0.00019 -0.00064 -0.00044 1.92633 A19 1.99486 -0.00004 0.00003 -0.00038 -0.00037 1.99449 A20 2.08898 0.00001 0.00007 0.00011 0.00019 2.08916 A21 2.19933 0.00003 -0.00009 0.00028 0.00019 2.19952 A22 1.99439 -0.00004 -0.00010 -0.00006 -0.00018 1.99421 A23 2.19971 0.00002 -0.00001 0.00002 0.00001 2.19972 A24 2.08907 0.00001 0.00011 0.00004 0.00016 2.08924 A25 1.87470 -0.00002 -0.00059 0.00018 -0.00042 1.87428 A26 1.94320 0.00006 -0.00003 0.00014 0.00013 1.94333 A27 1.86035 -0.00007 0.00088 -0.00030 0.00056 1.86092 A28 1.96022 -0.00008 0.00007 -0.00085 -0.00078 1.95944 A29 1.89563 0.00007 0.00003 0.00024 0.00028 1.89591 A30 1.92598 0.00003 -0.00032 0.00060 0.00028 1.92627 A31 1.91274 0.00001 -0.00040 0.00027 -0.00013 1.91261 A32 1.91322 -0.00002 0.00008 -0.00035 -0.00030 1.91293 A33 1.97963 0.00006 -0.00060 -0.00001 -0.00060 1.97904 A34 1.94275 -0.00001 0.00043 -0.00020 0.00023 1.94299 A35 1.89710 0.00004 0.00053 0.00066 0.00118 1.89828 A36 1.81720 -0.00008 0.00002 -0.00041 -0.00038 1.81682 A37 1.91302 0.00000 -0.00012 0.00014 -0.00001 1.91301 A38 1.91066 0.00002 0.00027 0.00100 0.00127 1.91193 A39 1.97950 0.00005 0.00003 -0.00055 -0.00050 1.97900 A40 1.94214 0.00001 0.00018 0.00036 0.00054 1.94268 A41 1.81731 -0.00006 0.00002 -0.00028 -0.00026 1.81706 A42 1.90015 -0.00003 -0.00039 -0.00073 -0.00112 1.89903 A43 2.32398 -0.00010 0.00016 -0.00063 -0.00049 2.32349 A44 1.93803 0.00015 -0.00005 0.00071 0.00062 1.93866 A45 2.02090 -0.00004 -0.00004 -0.00008 -0.00014 2.02077 A46 2.32405 -0.00009 0.00005 -0.00057 -0.00053 2.32351 A47 1.93793 0.00012 0.00003 0.00071 0.00070 1.93863 A48 2.02091 -0.00003 0.00000 -0.00012 -0.00013 2.02078 A49 1.91376 -0.00013 0.00004 -0.00072 -0.00067 1.91309 D1 -0.00341 0.00004 0.00361 0.00060 0.00421 0.00080 D2 2.09524 -0.00001 0.00396 -0.00096 0.00300 2.09824 D3 -2.11403 0.00001 0.00385 -0.00070 0.00315 -2.11088 D4 2.10803 0.00004 0.00462 0.00016 0.00476 2.11279 D5 -2.07651 0.00000 0.00497 -0.00140 0.00355 -2.07296 D6 -0.00259 0.00001 0.00485 -0.00115 0.00371 0.00111 D7 -2.09982 -0.00002 0.00423 -0.00108 0.00315 -2.09667 D8 -0.00117 -0.00006 0.00458 -0.00264 0.00194 0.00077 D9 2.07275 -0.00005 0.00447 -0.00239 0.00209 2.07484 D10 -0.95853 -0.00008 -0.00277 -0.00036 -0.00312 -0.96165 D11 -3.11131 -0.00001 -0.00243 0.00048 -0.00195 -3.11326 D12 1.07059 -0.00003 -0.00257 -0.00014 -0.00272 1.06787 D13 -3.08011 -0.00003 -0.00339 0.00053 -0.00285 -3.08296 D14 1.05030 0.00004 -0.00305 0.00137 -0.00168 1.04862 D15 -1.05098 0.00001 -0.00319 0.00075 -0.00245 -1.05343 D16 1.15222 -0.00002 -0.00328 0.00108 -0.00219 1.15003 D17 -1.00056 0.00004 -0.00294 0.00193 -0.00102 -1.00158 D18 -3.10184 0.00002 -0.00308 0.00130 -0.00179 -3.10364 D19 0.96327 -0.00002 -0.00256 -0.00033 -0.00289 0.96039 D20 3.11374 0.00000 -0.00232 0.00077 -0.00155 3.11219 D21 -1.06706 -0.00006 -0.00221 -0.00025 -0.00246 -1.06952 D22 -1.14960 0.00002 -0.00283 0.00115 -0.00167 -1.15127 D23 1.00087 0.00004 -0.00259 0.00225 -0.00033 1.00053 D24 3.10325 -0.00002 -0.00248 0.00123 -0.00125 3.10200 D25 3.08357 0.00001 -0.00267 0.00090 -0.00177 3.08180 D26 -1.04915 0.00004 -0.00243 0.00200 -0.00043 -1.04958 D27 1.05324 -0.00003 -0.00232 0.00098 -0.00135 1.05189 D28 -1.00607 0.00001 0.00012 -0.00018 -0.00004 -1.00612 D29 2.12800 0.00002 0.00087 0.00144 0.00232 2.13032 D30 3.13512 0.00001 0.00007 -0.00015 -0.00007 3.13505 D31 -0.01399 0.00002 0.00083 0.00147 0.00229 -0.01170 D32 0.99898 0.00000 0.00021 0.00017 0.00037 0.99935 D33 -2.15013 0.00001 0.00096 0.00178 0.00274 -2.14740 D34 1.06768 -0.00001 -0.00132 -0.00121 -0.00254 1.06514 D35 -1.06708 -0.00004 -0.00163 -0.00238 -0.00402 -1.07110 D36 3.09027 -0.00005 -0.00135 -0.00180 -0.00317 3.08710 D37 -0.94667 -0.00001 -0.00174 -0.00156 -0.00331 -0.94998 D38 -3.08143 -0.00004 -0.00206 -0.00274 -0.00479 -3.08622 D39 1.07592 -0.00005 -0.00178 -0.00216 -0.00394 1.07198 D40 -3.10176 -0.00005 -0.00153 -0.00230 -0.00383 -3.10559 D41 1.04668 -0.00008 -0.00184 -0.00347 -0.00531 1.04136 D42 -1.07916 -0.00009 -0.00156 -0.00289 -0.00446 -1.08362 D43 -0.00128 0.00001 0.00070 0.00060 0.00130 0.00002 D44 3.13558 -0.00001 0.00030 -0.00022 0.00007 3.13565 D45 -3.13480 -0.00001 -0.00011 -0.00114 -0.00124 -3.13604 D46 0.00206 -0.00003 -0.00051 -0.00195 -0.00247 -0.00041 D47 1.00669 -0.00004 0.00035 -0.00064 -0.00030 1.00638 D48 -3.13420 -0.00002 -0.00005 -0.00087 -0.00092 -3.13513 D49 -0.99907 0.00001 -0.00039 -0.00050 -0.00088 -0.99995 D50 -2.13050 -0.00002 0.00073 0.00012 0.00084 -2.12966 D51 0.01180 0.00000 0.00033 -0.00011 0.00021 0.01201 D52 2.14693 0.00003 -0.00001 0.00026 0.00025 2.14719 D53 1.07641 0.00002 -0.00066 -0.00127 -0.00192 1.07449 D54 -1.06058 0.00004 -0.00099 -0.00097 -0.00194 -1.06252 D55 -3.08325 0.00011 -0.00070 -0.00023 -0.00090 -3.08416 D56 3.09149 0.00000 -0.00088 -0.00109 -0.00198 3.08951 D57 0.95450 0.00002 -0.00120 -0.00079 -0.00199 0.95250 D58 -1.06818 0.00009 -0.00092 -0.00005 -0.00096 -1.06914 D59 -1.03591 -0.00003 -0.00098 -0.00160 -0.00259 -1.03849 D60 3.11029 -0.00001 -0.00131 -0.00130 -0.00260 3.10769 D61 1.08761 0.00006 -0.00102 -0.00056 -0.00157 1.08604 D62 -0.00538 0.00003 0.00208 0.00168 0.00376 -0.00162 D63 2.11049 0.00007 0.00245 0.00326 0.00570 2.11619 D64 -2.12852 0.00000 0.00209 0.00242 0.00450 -2.12402 D65 -2.12441 0.00004 0.00225 0.00171 0.00397 -2.12044 D66 -0.00854 0.00008 0.00262 0.00329 0.00591 -0.00263 D67 2.03564 0.00002 0.00226 0.00245 0.00471 2.04035 D68 2.11795 0.00004 0.00142 0.00126 0.00268 2.12063 D69 -2.04936 0.00008 0.00179 0.00284 0.00462 -2.04474 D70 -0.00518 0.00002 0.00143 0.00200 0.00342 -0.00176 D71 -1.06833 -0.00002 -0.00097 -0.00127 -0.00225 -1.07057 D72 2.10149 -0.00007 -0.00161 -0.00226 -0.00388 2.09760 D73 1.06390 0.00005 -0.00151 -0.00045 -0.00196 1.06195 D74 -2.04947 0.00001 -0.00215 -0.00144 -0.00359 -2.05306 D75 3.13621 0.00002 -0.00075 -0.00058 -0.00133 3.13488 D76 0.02284 -0.00002 -0.00140 -0.00157 -0.00297 0.01987 D77 1.07597 0.00000 -0.00100 -0.00123 -0.00222 1.07375 D78 -2.09221 0.00000 -0.00097 -0.00160 -0.00255 -2.09477 D79 -3.12882 -0.00001 -0.00112 -0.00153 -0.00266 -3.13148 D80 -0.01382 -0.00001 -0.00108 -0.00190 -0.00299 -0.01681 D81 -1.05572 -0.00004 -0.00109 -0.00161 -0.00270 -1.05842 D82 2.05928 -0.00004 -0.00105 -0.00198 -0.00303 2.05625 D83 0.02903 -0.00001 0.00024 0.00097 0.00121 0.03025 D84 -3.13410 -0.00001 0.00028 0.00066 0.00094 -3.13317 D85 -0.03268 0.00002 0.00077 0.00043 0.00120 -0.03149 D86 3.13178 -0.00001 0.00024 -0.00036 -0.00012 3.13165 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.015909 0.001800 NO RMS Displacement 0.002780 0.001200 NO Predicted change in Energy=-4.005103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123523 0.761345 -0.032694 2 6 0 -1.100422 -0.763565 -0.093585 3 6 0 0.326139 -1.257254 -0.382248 4 6 0 1.226867 -0.666623 0.665588 5 6 0 1.206389 0.676112 0.718724 6 6 0 0.286659 1.319636 -0.280440 7 1 0 0.374304 -2.374134 -0.401594 8 1 0 -1.444071 -1.195837 0.879885 9 1 0 -1.792358 -1.133224 -0.891874 10 1 0 -1.828218 1.171933 -0.799122 11 1 0 -1.478187 1.104019 0.972091 12 1 0 1.820705 -1.326620 1.304240 13 1 0 1.780249 1.301514 1.408362 14 1 0 0.300449 2.435533 -0.211670 15 6 0 0.697696 0.865772 -1.688985 16 1 0 -0.012446 1.293633 -2.443906 17 6 0 0.720025 -0.681398 -1.750436 18 1 0 0.019489 -1.068135 -2.535994 19 6 0 2.137427 -1.013556 -2.155530 20 6 0 2.105405 1.269324 -2.062436 21 8 0 2.659079 2.349528 -2.182587 22 8 0 2.720477 -2.064376 -2.364163 23 8 0 2.891283 0.148318 -2.345946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526300 0.000000 3 C 2.509671 1.536923 0.000000 4 C 2.837432 2.449901 1.502703 0.000000 5 C 2.449568 2.837938 2.392673 1.343942 0.000000 6 C 1.536776 2.509708 2.579203 2.392527 1.502783 7 H 3.494395 2.205361 1.118085 2.186626 3.354322 8 H 2.183142 1.119195 2.174948 2.731282 3.248862 9 H 2.185159 1.119236 2.182460 3.429158 3.854894 10 H 1.119191 2.184862 3.273528 3.854764 3.429072 11 H 1.119287 2.183172 3.265798 3.247527 2.730247 12 H 3.849086 3.286932 2.254502 1.093670 2.175120 13 H 3.286384 3.849502 3.444999 2.175203 1.093638 14 H 2.205138 3.494368 3.696814 3.354281 2.186761 15 C 2.463949 2.904009 2.520488 2.858719 2.468158 16 H 2.707724 3.307532 3.297287 3.879105 3.445159 17 C 2.903586 2.462911 1.535804 2.468660 2.859394 18 H 3.304540 2.704131 2.183671 3.445156 3.878700 19 C 4.276740 3.846788 2.546504 2.984660 3.461668 20 C 3.847580 4.276253 3.517444 3.458589 2.982446 21 O 4.631679 5.309343 4.657543 4.388679 3.650786 22 O 5.310064 4.631080 3.211275 3.655678 4.393965 23 O 4.673928 4.673154 3.523025 3.536065 3.536897 6 7 8 9 10 6 C 0.000000 7 H 3.696796 0.000000 8 H 3.266403 2.517352 0.000000 9 H 3.273024 2.544535 1.806752 0.000000 10 H 2.182556 4.193294 2.927962 2.307301 0.000000 11 H 2.174858 4.173281 2.301956 2.928877 1.806745 12 H 3.444877 2.469662 3.294836 4.232557 4.897094 13 H 2.254594 4.331629 4.112456 4.897199 4.232117 14 H 1.118098 4.813982 4.173930 4.192678 2.544211 15 C 1.535885 3.501279 3.928930 3.291161 2.695521 16 H 2.184199 4.215819 4.392562 3.386226 2.452989 17 C 2.520482 2.191861 3.444786 2.693204 3.291409 18 H 3.295505 2.527289 3.718406 2.447479 3.383585 19 C 3.519246 2.834796 4.698308 4.129693 4.726790 20 C 2.546739 4.362326 5.228102 4.725993 4.132655 21 O 3.210486 5.541220 6.227696 5.797482 4.841130 22 O 4.660141 3.074436 5.349923 4.837392 5.797730 23 O 3.524538 4.059366 5.568486 5.068843 5.070912 11 12 13 14 15 11 H 0.000000 12 H 4.111084 0.000000 13 H 3.293439 2.630507 0.000000 14 H 2.517492 4.331622 2.469880 0.000000 15 C 3.445657 3.876484 3.309887 2.191897 0.000000 16 H 3.722013 4.926943 4.248975 2.526800 1.121282 17 C 3.928358 3.310416 3.877373 3.501300 1.548551 18 H 4.389526 4.249540 4.926810 4.213919 2.217518 19 C 5.228652 3.488314 4.264792 4.364549 2.412958 20 C 4.698703 4.260808 3.486144 2.836061 1.511279 21 O 5.349790 5.135650 3.842602 3.074906 2.508425 22 O 6.228812 3.848514 5.142489 5.544271 3.623987 23 O 5.569112 4.079883 4.081555 4.061885 2.399617 16 17 18 19 20 16 H 0.000000 17 C 2.217693 0.000000 18 H 2.363779 1.121346 0.000000 19 C 3.166739 1.511112 2.152532 0.000000 20 C 2.152069 2.412869 3.168441 2.285001 0.000000 21 O 2.884484 3.623975 4.332754 3.403408 1.219767 22 O 4.330295 2.508206 2.883983 1.219712 3.403367 23 O 3.122977 2.399463 3.124593 1.398037 1.398083 21 22 23 21 O 0.000000 22 O 4.418064 0.000000 23 O 2.219444 2.219352 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355214 0.760192 -0.578753 2 6 0 -2.353471 -0.766105 -0.576169 3 6 0 -1.072691 -1.289858 0.092723 4 6 0 -0.992964 -0.669190 1.458933 5 6 0 -0.994308 0.674748 1.456196 6 6 0 -1.075309 1.289338 0.087228 7 1 0 -1.062512 -2.407143 0.133786 8 1 0 -3.240718 -1.154009 -0.014991 9 1 0 -2.415855 -1.158645 -1.622453 10 1 0 -2.419662 1.148649 -1.626387 11 1 0 -3.243006 1.147944 -0.018148 12 1 0 -0.945327 -1.310544 2.343530 13 1 0 -0.948325 1.319956 2.338034 14 1 0 -1.067469 2.406825 0.123349 15 6 0 0.102556 0.773394 -0.752641 16 1 0 0.027327 1.179647 -1.795028 17 6 0 0.103250 -0.775155 -0.750448 18 1 0 0.025635 -1.184129 -1.791666 19 6 0 1.454592 -1.142121 -0.182407 20 6 0 1.452796 1.142879 -0.183170 21 8 0 1.999995 2.209931 0.040003 22 8 0 2.004040 -2.208131 0.039916 23 8 0 2.205276 0.001039 0.107709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3076065 0.8807607 0.6588435 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1004233446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000988 -0.000178 0.000499 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160170245337 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 0.9966 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 -0.000024440 -0.000022883 -0.000040038 2 6 0.000062615 -0.000030346 0.000042776 3 6 0.000002193 0.000013071 0.000030852 4 6 -0.000006113 0.000012897 -0.000041774 5 6 -0.000073215 -0.000026973 -0.000040276 6 6 0.000154774 0.000019925 0.000007735 7 1 0.000007450 -0.000027911 -0.000002639 8 1 -0.000018780 -0.000026080 0.000050297 9 1 0.000002648 0.000002977 -0.000020197 10 1 0.000012372 0.000037676 -0.000051718 11 1 0.000005127 0.000011756 0.000008802 12 1 -0.000027423 -0.000015277 -0.000005946 13 1 -0.000005983 0.000016666 -0.000005857 14 1 0.000018253 0.000021545 -0.000001952 15 6 -0.000006202 0.000068343 0.000090537 16 1 -0.000010458 -0.000003060 0.000006395 17 6 -0.000056083 -0.000048587 0.000015530 18 1 0.000073550 -0.000008695 -0.000031087 19 6 -0.000034506 0.000079911 -0.000044018 20 6 -0.000009571 0.000008520 -0.000004095 21 8 -0.000026219 0.000089635 -0.000004586 22 8 0.000048823 -0.000217729 -0.000002409 23 8 -0.000088811 0.000044616 0.000043668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217729 RMS 0.000048359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211331 RMS 0.000032101 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 12 13 14 DE= -3.68D-06 DEPred=-4.01D-06 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 1.1713D+00 7.8566D-02 Trust test= 9.18D-01 RLast= 2.62D-02 DXMaxT set to 6.96D-01 ITU= 1 1 1 -1 0 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00257 0.00674 0.00734 0.01217 0.01623 Eigenvalues --- 0.01846 0.02096 0.02252 0.02906 0.03280 Eigenvalues --- 0.03385 0.03944 0.04275 0.04799 0.04866 Eigenvalues --- 0.05097 0.05245 0.05285 0.05371 0.05793 Eigenvalues --- 0.06145 0.06845 0.07733 0.07953 0.08134 Eigenvalues --- 0.08221 0.08570 0.08753 0.10413 0.11139 Eigenvalues --- 0.13616 0.15969 0.16045 0.16527 0.19112 Eigenvalues --- 0.22380 0.24250 0.24812 0.25006 0.26860 Eigenvalues --- 0.27326 0.27824 0.29652 0.30969 0.31271 Eigenvalues --- 0.34602 0.35280 0.36378 0.36866 0.37166 Eigenvalues --- 0.37210 0.37231 0.37236 0.37240 0.37331 Eigenvalues --- 0.37814 0.39393 0.39976 0.43359 0.52670 Eigenvalues --- 0.62158 0.80676 1.09798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.91487517D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91825 0.11188 -0.02243 -0.00196 -0.00573 Iteration 1 RMS(Cart)= 0.00067327 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88429 0.00004 0.00013 0.00005 0.00019 2.88448 R2 2.90409 0.00000 0.00003 0.00006 0.00009 2.90418 R3 2.11496 0.00004 0.00006 0.00004 0.00010 2.11506 R4 2.11515 0.00001 0.00001 0.00006 0.00007 2.11522 R5 2.90436 -0.00003 0.00016 -0.00017 -0.00001 2.90436 R6 2.11497 0.00006 0.00001 0.00020 0.00022 2.11519 R7 2.11505 0.00001 0.00001 0.00002 0.00003 2.11508 R8 2.83970 -0.00005 -0.00005 -0.00003 -0.00008 2.83962 R9 2.11287 0.00003 0.00001 0.00009 0.00009 2.11297 R10 2.90225 0.00000 0.00004 0.00015 0.00019 2.90244 R11 2.53968 0.00002 0.00001 0.00003 0.00004 2.53972 R12 2.06674 -0.00001 -0.00001 0.00000 -0.00001 2.06673 R13 2.83985 -0.00007 0.00004 -0.00015 -0.00012 2.83973 R14 2.06668 0.00000 -0.00002 0.00005 0.00004 2.06671 R15 2.11290 0.00002 0.00000 0.00009 0.00010 2.11300 R16 2.90240 -0.00010 0.00001 -0.00014 -0.00013 2.90227 R17 2.11891 0.00000 -0.00001 0.00004 0.00003 2.11894 R18 2.92634 0.00009 0.00004 0.00024 0.00028 2.92662 R19 2.85590 -0.00007 -0.00009 -0.00008 -0.00017 2.85574 R20 2.11904 -0.00002 0.00003 -0.00008 -0.00004 2.11899 R21 2.85559 -0.00001 -0.00005 0.00014 0.00009 2.85568 R22 2.30492 0.00021 0.00006 0.00008 0.00014 2.30506 R23 2.64191 0.00006 0.00005 0.00008 0.00013 2.64203 R24 2.30503 0.00007 0.00004 -0.00003 0.00000 2.30503 R25 2.64199 0.00002 0.00001 0.00003 0.00004 2.64204 A1 1.92052 0.00002 -0.00006 0.00002 -0.00005 1.92047 A2 1.92702 0.00003 0.00010 0.00002 0.00012 1.92714 A3 1.92462 -0.00001 -0.00003 0.00017 0.00013 1.92475 A4 1.91145 -0.00003 0.00011 -0.00027 -0.00016 1.91129 A5 1.90103 -0.00001 -0.00011 0.00015 0.00004 1.90107 A6 1.87855 0.00001 -0.00001 -0.00009 -0.00010 1.87846 A7 1.92034 -0.00001 0.00002 0.00009 0.00010 1.92044 A8 1.92467 0.00000 0.00006 -0.00003 0.00003 1.92470 A9 1.92738 0.00000 -0.00004 -0.00006 -0.00010 1.92728 A10 1.90107 0.00001 0.00008 -0.00010 -0.00002 1.90105 A11 1.91110 -0.00001 -0.00005 -0.00004 -0.00010 1.91101 A12 1.87862 0.00000 -0.00007 0.00015 0.00008 1.87870 A13 1.87459 -0.00001 0.00003 -0.00020 -0.00017 1.87442 A14 1.94347 0.00000 0.00002 0.00001 0.00003 1.94350 A15 1.85973 -0.00001 0.00003 0.00018 0.00021 1.85994 A16 1.95937 0.00001 -0.00005 0.00019 0.00014 1.95951 A17 1.89663 0.00000 -0.00008 -0.00011 -0.00019 1.89644 A18 1.92633 0.00000 0.00005 -0.00008 -0.00003 1.92630 A19 1.99449 0.00002 0.00001 -0.00002 -0.00001 1.99448 A20 2.08916 -0.00003 0.00000 -0.00015 -0.00015 2.08901 A21 2.19952 0.00002 -0.00001 0.00017 0.00016 2.19968 A22 1.99421 0.00001 0.00002 0.00015 0.00017 1.99438 A23 2.19972 0.00001 -0.00002 0.00004 0.00002 2.19974 A24 2.08924 -0.00003 0.00000 -0.00019 -0.00019 2.08904 A25 1.87428 -0.00001 -0.00002 0.00000 -0.00002 1.87426 A26 1.94333 0.00001 -0.00003 0.00020 0.00017 1.94349 A27 1.86092 -0.00003 0.00007 -0.00041 -0.00034 1.86058 A28 1.95944 0.00001 0.00003 -0.00015 -0.00011 1.95933 A29 1.89591 0.00002 -0.00002 0.00027 0.00025 1.89616 A30 1.92627 -0.00001 -0.00002 0.00008 0.00006 1.92632 A31 1.91261 0.00001 -0.00006 0.00007 0.00001 1.91261 A32 1.91293 0.00002 0.00002 0.00001 0.00003 1.91296 A33 1.97904 -0.00003 -0.00008 0.00000 -0.00008 1.97895 A34 1.94299 -0.00001 0.00005 -0.00005 0.00000 1.94299 A35 1.89828 -0.00001 0.00003 -0.00014 -0.00011 1.89817 A36 1.81682 0.00002 0.00005 0.00011 0.00016 1.81698 A37 1.91301 -0.00002 -0.00001 0.00001 0.00000 1.91300 A38 1.91193 0.00002 -0.00001 0.00034 0.00032 1.91225 A39 1.97900 0.00000 0.00001 -0.00006 -0.00005 1.97896 A40 1.94268 0.00001 0.00000 0.00019 0.00020 1.94288 A41 1.81706 0.00002 0.00002 -0.00006 -0.00004 1.81702 A42 1.89903 -0.00003 -0.00001 -0.00044 -0.00045 1.89858 A43 2.32349 -0.00004 0.00005 -0.00024 -0.00018 2.32331 A44 1.93866 -0.00007 -0.00008 -0.00013 -0.00021 1.93844 A45 2.02077 0.00012 0.00003 0.00037 0.00040 2.02116 A46 2.32351 -0.00005 0.00005 -0.00020 -0.00016 2.32336 A47 1.93863 -0.00004 -0.00007 -0.00012 -0.00019 1.93843 A48 2.02078 0.00009 0.00004 0.00032 0.00035 2.02113 A49 1.91309 0.00007 0.00009 0.00021 0.00030 1.91338 D1 0.00080 -0.00002 0.00010 -0.00047 -0.00037 0.00042 D2 2.09824 0.00000 0.00025 -0.00056 -0.00031 2.09792 D3 -2.11088 0.00000 0.00018 -0.00044 -0.00026 -2.11114 D4 2.11279 -0.00003 0.00026 -0.00079 -0.00052 2.11227 D5 -2.07296 -0.00002 0.00041 -0.00087 -0.00046 -2.07342 D6 0.00111 -0.00001 0.00034 -0.00075 -0.00041 0.00070 D7 -2.09667 -0.00001 0.00029 -0.00077 -0.00048 -2.09715 D8 0.00077 0.00001 0.00044 -0.00086 -0.00042 0.00035 D9 2.07484 0.00001 0.00037 -0.00074 -0.00037 2.07447 D10 -0.96165 0.00003 -0.00007 0.00043 0.00036 -0.96129 D11 -3.11326 0.00001 -0.00008 0.00049 0.00041 -3.11285 D12 1.06787 0.00003 -0.00007 0.00054 0.00046 1.06833 D13 -3.08296 0.00000 -0.00023 0.00057 0.00034 -3.08262 D14 1.04862 -0.00001 -0.00023 0.00063 0.00039 1.04902 D15 -1.05343 0.00001 -0.00023 0.00067 0.00044 -1.05299 D16 1.15003 0.00001 -0.00022 0.00074 0.00052 1.15055 D17 -1.00158 0.00000 -0.00023 0.00080 0.00057 -1.00100 D18 -3.10364 0.00002 -0.00022 0.00085 0.00063 -3.10301 D19 0.96039 0.00000 -0.00009 0.00035 0.00025 0.96064 D20 3.11219 0.00000 -0.00012 0.00045 0.00033 3.11253 D21 -1.06952 0.00001 -0.00003 0.00048 0.00045 -1.06907 D22 -1.15127 -0.00001 -0.00023 0.00040 0.00016 -1.15111 D23 1.00053 0.00000 -0.00026 0.00051 0.00025 1.00078 D24 3.10200 0.00000 -0.00017 0.00053 0.00036 3.10237 D25 3.08180 -0.00001 -0.00016 0.00030 0.00014 3.08194 D26 -1.04958 -0.00001 -0.00019 0.00041 0.00022 -1.04936 D27 1.05189 0.00000 -0.00010 0.00043 0.00034 1.05223 D28 -1.00612 0.00000 0.00011 -0.00013 -0.00002 -1.00614 D29 2.13032 -0.00001 0.00006 -0.00018 -0.00013 2.13020 D30 3.13505 0.00000 0.00009 -0.00013 -0.00004 3.13501 D31 -0.01170 -0.00001 0.00004 -0.00018 -0.00014 -0.01184 D32 0.99935 -0.00001 0.00012 -0.00008 0.00004 0.99938 D33 -2.14740 -0.00002 0.00007 -0.00013 -0.00007 -2.14747 D34 1.06514 0.00000 -0.00011 -0.00064 -0.00075 1.06439 D35 -1.07110 -0.00001 -0.00009 -0.00111 -0.00120 -1.07230 D36 3.08710 0.00001 -0.00008 -0.00074 -0.00083 3.08628 D37 -0.94998 0.00001 -0.00012 -0.00044 -0.00056 -0.95054 D38 -3.08622 0.00000 -0.00011 -0.00091 -0.00102 -3.08723 D39 1.07198 0.00002 -0.00010 -0.00054 -0.00064 1.07134 D40 -3.10559 0.00000 -0.00003 -0.00056 -0.00060 -3.10618 D41 1.04136 -0.00001 -0.00002 -0.00103 -0.00105 1.04032 D42 -1.08362 0.00001 -0.00001 -0.00066 -0.00067 -1.08429 D43 0.00002 -0.00001 -0.00010 0.00008 -0.00001 0.00000 D44 3.13565 -0.00001 -0.00001 -0.00017 -0.00019 3.13546 D45 -3.13604 0.00000 -0.00004 0.00014 0.00010 -3.13594 D46 -0.00041 0.00000 0.00004 -0.00012 -0.00008 -0.00048 D47 1.00638 -0.00001 0.00014 -0.00020 -0.00006 1.00632 D48 -3.13513 0.00000 0.00010 -0.00004 0.00006 -3.13507 D49 -0.99995 0.00002 0.00007 0.00015 0.00023 -0.99972 D50 -2.12966 -0.00002 0.00006 0.00004 0.00010 -2.12956 D51 0.01201 0.00000 0.00003 0.00020 0.00022 0.01223 D52 2.14719 0.00001 0.00000 0.00039 0.00039 2.14758 D53 1.07449 0.00000 -0.00006 -0.00066 -0.00071 1.07378 D54 -1.06252 -0.00001 -0.00010 -0.00064 -0.00074 -1.06326 D55 -3.08416 -0.00003 -0.00012 -0.00079 -0.00091 -3.08506 D56 3.08951 -0.00002 -0.00005 -0.00074 -0.00079 3.08872 D57 0.95250 -0.00003 -0.00009 -0.00073 -0.00082 0.95168 D58 -1.06914 -0.00005 -0.00011 -0.00087 -0.00099 -1.07013 D59 -1.03849 0.00000 -0.00004 -0.00069 -0.00074 -1.03923 D60 3.10769 -0.00001 -0.00008 -0.00068 -0.00076 3.10692 D61 1.08604 -0.00003 -0.00011 -0.00082 -0.00093 1.08511 D62 -0.00162 0.00002 0.00010 0.00079 0.00089 -0.00073 D63 2.11619 0.00004 0.00008 0.00135 0.00142 2.11761 D64 -2.12402 0.00002 0.00008 0.00089 0.00097 -2.12305 D65 -2.12044 0.00000 0.00013 0.00073 0.00086 -2.11958 D66 -0.00263 0.00002 0.00011 0.00128 0.00139 -0.00124 D67 2.04035 0.00000 0.00011 0.00083 0.00094 2.04129 D68 2.12063 0.00000 0.00004 0.00086 0.00090 2.12153 D69 -2.04474 0.00002 0.00002 0.00142 0.00143 -2.04331 D70 -0.00176 0.00000 0.00002 0.00096 0.00098 -0.00078 D71 -1.07057 0.00001 -0.00029 -0.00073 -0.00102 -1.07159 D72 2.09760 0.00001 0.00011 -0.00102 -0.00091 2.09669 D73 1.06195 -0.00001 -0.00041 -0.00074 -0.00114 1.06080 D74 -2.05306 -0.00001 0.00000 -0.00103 -0.00103 -2.05410 D75 3.13488 -0.00001 -0.00030 -0.00081 -0.00111 3.13377 D76 0.01987 -0.00001 0.00010 -0.00110 -0.00100 0.01887 D77 1.07375 0.00000 0.00015 -0.00100 -0.00085 1.07290 D78 -2.09477 0.00002 -0.00014 -0.00051 -0.00065 -2.09541 D79 -3.13148 -0.00002 0.00015 -0.00106 -0.00090 -3.13238 D80 -0.01681 0.00000 -0.00013 -0.00057 -0.00070 -0.01751 D81 -1.05842 -0.00001 0.00016 -0.00107 -0.00091 -1.05933 D82 2.05625 0.00001 -0.00013 -0.00058 -0.00070 2.05554 D83 0.03025 0.00000 0.00020 -0.00011 0.00010 0.03034 D84 -3.13317 0.00001 -0.00003 0.00028 0.00025 -3.13291 D85 -0.03149 0.00000 -0.00019 0.00078 0.00059 -0.03089 D86 3.13165 0.00001 0.00014 0.00055 0.00069 3.13234 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003341 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-4.115420D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123304 0.761602 -0.032716 2 6 0 -1.100495 -0.763417 -0.093462 3 6 0 0.325862 -1.257548 -0.382360 4 6 0 1.226689 -0.667235 0.665512 5 6 0 1.206534 0.675523 0.718737 6 6 0 0.287101 1.319542 -0.280288 7 1 0 0.373675 -2.374489 -0.401931 8 1 0 -1.444117 -1.195603 0.880186 9 1 0 -1.792608 -1.132929 -0.891688 10 1 0 -1.827672 1.172409 -0.799401 11 1 0 -1.478174 1.104597 0.971928 12 1 0 1.820211 -1.327558 1.304114 13 1 0 1.780406 1.300765 1.408543 14 1 0 0.301418 2.435466 -0.211245 15 6 0 0.697518 0.865776 -1.688970 16 1 0 -0.013088 1.293491 -2.443561 17 6 0 0.720188 -0.681534 -1.750467 18 1 0 0.020519 -1.068567 -2.536618 19 6 0 2.137902 -1.013351 -2.154923 20 6 0 2.104799 1.269874 -2.063084 21 8 0 2.657567 2.350420 -2.184355 22 8 0 2.721358 -2.064235 -2.362518 23 8 0 2.891127 0.148944 -2.345754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526399 0.000000 3 C 2.509841 1.536919 0.000000 4 C 2.837528 2.449709 1.502662 0.000000 5 C 2.449538 2.837710 2.392648 1.343964 0.000000 6 C 1.536826 2.509790 2.579402 2.392623 1.502721 7 H 3.494615 2.205421 1.118135 2.186729 3.354419 8 H 2.183338 1.119309 2.175014 2.731018 3.248558 9 H 2.185188 1.119252 2.182398 3.428979 3.854714 10 H 1.119242 2.185076 3.273579 3.854786 3.429000 11 H 1.119324 2.183386 3.266247 3.248009 2.730543 12 H 3.849154 3.286639 2.254368 1.093667 2.175224 13 H 3.286253 3.849215 3.444996 2.175252 1.093658 14 H 2.205341 3.494580 3.697057 3.354338 2.186664 15 C 2.463621 2.903923 2.520688 2.858974 2.468268 16 H 2.706965 3.307006 3.297156 3.879153 3.445213 17 C 2.903752 2.463180 1.535904 2.468542 2.859214 18 H 3.305659 2.705328 2.183982 3.445221 3.878894 19 C 4.276645 3.846986 2.546586 2.984118 3.460876 20 C 3.847258 4.276400 3.518141 3.459582 2.983063 21 O 4.631294 5.309505 4.658483 4.390375 3.652221 22 O 5.309874 4.631123 3.210946 3.654396 4.392619 23 O 4.673452 4.673143 3.523311 3.536132 3.536417 6 7 8 9 10 6 C 0.000000 7 H 3.697047 0.000000 8 H 3.266462 2.517531 0.000000 9 H 3.273166 2.544428 1.806907 0.000000 10 H 2.182519 4.193375 2.928414 2.307450 0.000000 11 H 2.174958 4.173832 2.302281 2.928900 1.806753 12 H 3.444982 2.469640 3.294384 4.232244 4.897107 13 H 2.254432 4.331766 4.112002 4.896974 4.231987 14 H 1.118149 4.814276 4.174061 4.193017 2.544458 15 C 1.535816 3.501523 3.928925 3.291080 2.694799 16 H 2.184157 4.215674 4.392121 3.385633 2.451660 17 C 2.520575 2.191966 3.445115 2.693585 3.291385 18 H 3.296234 2.527259 3.719657 2.448952 3.384628 19 C 3.518822 2.835167 4.698507 4.130251 4.726602 20 C 2.546538 4.363210 5.228406 4.726036 4.131673 21 O 3.210496 5.542378 6.228122 5.797306 4.839749 22 O 4.659532 3.074374 5.349845 4.838033 5.797661 23 O 3.523833 4.060016 5.568558 5.069012 5.070084 11 12 13 14 15 11 H 0.000000 12 H 4.111578 0.000000 13 H 3.293547 2.630698 0.000000 14 H 2.517550 4.331674 2.469548 0.000000 15 C 3.445439 3.876817 3.310053 2.191915 0.000000 16 H 3.721253 4.927063 4.249162 2.527104 1.121297 17 C 3.928675 3.310266 3.877230 3.501466 1.548698 18 H 4.390742 4.249376 4.926990 4.214797 2.217774 19 C 5.228662 3.487777 4.263944 4.364046 2.413076 20 C 4.698544 4.262120 3.486887 2.835506 1.511191 21 O 5.349631 5.137908 3.844490 3.074383 2.508259 22 O 6.228651 3.846940 5.140965 5.543590 3.624163 23 O 5.568759 4.080252 4.081071 4.060899 2.399403 16 17 18 19 20 16 H 0.000000 17 C 2.217836 0.000000 18 H 2.364129 1.121323 0.000000 19 C 3.167268 1.511159 2.152221 0.000000 20 C 2.151921 2.413064 3.168086 2.285312 0.000000 21 O 2.883866 3.624147 4.332157 3.403802 1.219769 22 O 4.331060 2.508217 2.883782 1.219784 3.403835 23 O 3.123142 2.399383 3.123965 1.398104 1.398105 21 22 23 21 O 0.000000 22 O 4.418709 0.000000 23 O 2.219706 2.219744 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354591 0.761958 -0.578073 2 6 0 -2.353859 -0.764441 -0.576991 3 6 0 -1.073398 -1.289850 0.091203 4 6 0 -0.993450 -0.670822 1.458100 5 6 0 -0.993988 0.673141 1.456899 6 6 0 -1.074443 1.289551 0.088785 7 1 0 -1.063864 -2.407242 0.130820 8 1 0 -3.241410 -1.152381 -0.016091 9 1 0 -2.416513 -1.155815 -1.623712 10 1 0 -2.418360 1.151634 -1.625349 11 1 0 -3.242314 1.149899 -0.017415 12 1 0 -0.946397 -1.313355 2.341868 13 1 0 -0.947882 1.317342 2.339490 14 1 0 -1.065856 2.407031 0.126500 15 6 0 0.102855 0.773969 -0.751974 16 1 0 0.027314 1.181111 -1.794009 17 6 0 0.103140 -0.774729 -0.751061 18 1 0 0.026457 -1.183018 -1.792592 19 6 0 1.454136 -1.142477 -0.182578 20 6 0 1.453311 1.142834 -0.182850 21 8 0 2.000968 2.209737 0.039921 22 8 0 2.002761 -2.208971 0.039850 23 8 0 2.205090 0.000483 0.107945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073875 0.8808380 0.6588237 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0949458061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000332 0.000023 0.000194 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160170693311 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 0.9966 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 -0.000030624 -0.000037702 -0.000013587 2 6 0.000024692 0.000006926 0.000041724 3 6 0.000000434 0.000053437 -0.000049684 4 6 0.000008981 0.000041858 -0.000023809 5 6 -0.000033421 -0.000052387 -0.000004793 6 6 0.000073873 0.000007546 0.000020145 7 1 0.000007956 0.000011993 0.000000458 8 1 0.000003379 0.000009965 -0.000017779 9 1 0.000003504 0.000007541 -0.000003625 10 1 0.000022718 0.000006423 -0.000028662 11 1 0.000018141 -0.000015659 -0.000013916 12 1 -0.000016656 0.000000032 0.000003190 13 1 -0.000000171 0.000000028 -0.000008755 14 1 0.000001450 -0.000010824 -0.000009928 15 6 -0.000037460 -0.000019958 0.000050044 16 1 -0.000016460 -0.000017052 0.000011551 17 6 -0.000037268 -0.000003641 0.000061502 18 1 0.000028451 0.000011147 -0.000003196 19 6 -0.000011523 0.000074715 -0.000009544 20 6 -0.000013339 -0.000095563 -0.000005706 21 8 0.000009831 0.000030504 -0.000006206 22 8 0.000002595 0.000000424 0.000005351 23 8 -0.000009084 -0.000009753 0.000005225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095563 RMS 0.000027845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071925 RMS 0.000015796 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 12 13 14 15 DE= -4.48D-07 DEPred=-4.12D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.42D-03 DXMaxT set to 6.96D-01 ITU= 0 1 1 1 -1 0 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00259 0.00549 0.00732 0.01213 0.01634 Eigenvalues --- 0.01826 0.02085 0.02221 0.02914 0.03277 Eigenvalues --- 0.03419 0.03933 0.04241 0.04798 0.04875 Eigenvalues --- 0.05162 0.05255 0.05286 0.05378 0.05756 Eigenvalues --- 0.05929 0.06854 0.07686 0.07955 0.08124 Eigenvalues --- 0.08212 0.08482 0.08756 0.10308 0.11156 Eigenvalues --- 0.13102 0.15925 0.16051 0.16484 0.19026 Eigenvalues --- 0.22175 0.24375 0.24938 0.25260 0.26971 Eigenvalues --- 0.27496 0.28020 0.29625 0.30903 0.32935 Eigenvalues --- 0.35027 0.35810 0.36388 0.36848 0.37183 Eigenvalues --- 0.37215 0.37231 0.37237 0.37280 0.37412 Eigenvalues --- 0.37844 0.39801 0.40528 0.44188 0.52348 Eigenvalues --- 0.66032 0.81995 1.10170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.95617219D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21313 -0.18515 -0.04076 0.01185 0.00093 Iteration 1 RMS(Cart)= 0.00038996 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88448 -0.00005 -0.00003 -0.00002 -0.00005 2.88443 R2 2.90418 -0.00002 0.00000 0.00009 0.00010 2.90428 R3 2.11506 0.00001 0.00000 0.00004 0.00004 2.11510 R4 2.11522 -0.00002 0.00000 -0.00006 -0.00005 2.11516 R5 2.90436 -0.00003 -0.00009 0.00009 0.00000 2.90436 R6 2.11519 -0.00002 0.00003 -0.00003 0.00000 2.11519 R7 2.11508 0.00000 0.00000 0.00000 0.00000 2.11508 R8 2.83962 -0.00002 -0.00001 -0.00005 -0.00006 2.83956 R9 2.11297 -0.00001 0.00001 -0.00002 -0.00001 2.11296 R10 2.90244 -0.00007 0.00001 -0.00014 -0.00013 2.90231 R11 2.53972 -0.00005 0.00000 -0.00008 -0.00008 2.53964 R12 2.06673 -0.00001 0.00000 -0.00002 -0.00002 2.06671 R13 2.83973 -0.00003 -0.00008 -0.00002 -0.00010 2.83963 R14 2.06671 -0.00001 0.00001 -0.00001 0.00000 2.06671 R15 2.11300 -0.00001 0.00001 -0.00003 -0.00001 2.11298 R16 2.90227 -0.00006 -0.00005 0.00001 -0.00004 2.90224 R17 2.11894 0.00000 0.00000 0.00001 0.00001 2.11896 R18 2.92662 -0.00006 0.00004 -0.00011 -0.00007 2.92654 R19 2.85574 -0.00001 -0.00001 -0.00001 -0.00002 2.85571 R20 2.11899 -0.00002 -0.00002 -0.00005 -0.00007 2.11892 R21 2.85568 -0.00002 0.00003 -0.00002 0.00001 2.85569 R22 2.30506 0.00000 0.00002 0.00000 0.00002 2.30507 R23 2.64203 -0.00005 0.00002 -0.00013 -0.00011 2.64192 R24 2.30503 0.00003 -0.00001 0.00005 0.00004 2.30507 R25 2.64204 -0.00004 0.00001 -0.00010 -0.00010 2.64194 A1 1.92047 0.00001 0.00002 -0.00007 -0.00006 1.92042 A2 1.92714 0.00001 -0.00002 0.00008 0.00006 1.92721 A3 1.92475 -0.00001 0.00003 -0.00003 0.00000 1.92475 A4 1.91129 -0.00002 -0.00006 -0.00010 -0.00016 1.91113 A5 1.90107 0.00000 0.00005 -0.00002 0.00003 1.90110 A6 1.87846 0.00001 -0.00002 0.00014 0.00012 1.87858 A7 1.92044 -0.00001 0.00001 0.00001 0.00002 1.92046 A8 1.92470 0.00000 -0.00002 0.00002 0.00000 1.92470 A9 1.92728 0.00000 0.00000 -0.00011 -0.00011 1.92718 A10 1.90105 0.00001 -0.00004 0.00007 0.00004 1.90108 A11 1.91101 -0.00001 0.00000 -0.00001 0.00000 1.91100 A12 1.87870 0.00000 0.00004 0.00001 0.00006 1.87875 A13 1.87442 0.00001 -0.00005 0.00002 -0.00003 1.87439 A14 1.94350 0.00000 -0.00002 0.00007 0.00006 1.94356 A15 1.85994 -0.00002 0.00005 0.00006 0.00011 1.86005 A16 1.95951 -0.00001 0.00005 -0.00010 -0.00004 1.95947 A17 1.89644 0.00001 -0.00002 0.00000 -0.00003 1.89641 A18 1.92630 0.00000 -0.00001 -0.00005 -0.00006 1.92624 A19 1.99448 0.00000 0.00000 -0.00003 -0.00003 1.99445 A20 2.08901 -0.00001 -0.00003 -0.00002 -0.00006 2.08896 A21 2.19968 0.00000 0.00003 0.00005 0.00008 2.19976 A22 1.99438 0.00000 0.00003 0.00002 0.00004 1.99442 A23 2.19974 0.00001 0.00001 0.00001 0.00003 2.19977 A24 2.08904 0.00000 -0.00004 -0.00003 -0.00007 2.08897 A25 1.87426 0.00001 0.00001 0.00012 0.00013 1.87439 A26 1.94349 0.00001 0.00005 0.00003 0.00009 1.94358 A27 1.86058 -0.00004 -0.00009 -0.00028 -0.00037 1.86021 A28 1.95933 0.00000 -0.00004 0.00005 0.00001 1.95933 A29 1.89616 0.00001 0.00004 0.00014 0.00018 1.89634 A30 1.92632 0.00001 0.00002 -0.00007 -0.00005 1.92628 A31 1.91261 0.00000 0.00002 0.00001 0.00003 1.91264 A32 1.91296 0.00001 0.00000 0.00003 0.00003 1.91299 A33 1.97895 0.00000 0.00000 0.00009 0.00009 1.97904 A34 1.94299 0.00000 -0.00001 -0.00012 -0.00012 1.94286 A35 1.89817 0.00001 -0.00003 0.00002 -0.00001 1.89816 A36 1.81698 -0.00001 0.00002 -0.00004 -0.00002 1.81696 A37 1.91300 0.00000 0.00000 -0.00002 -0.00002 1.91298 A38 1.91225 0.00000 0.00008 0.00014 0.00022 1.91246 A39 1.97896 0.00001 -0.00002 0.00005 0.00003 1.97898 A40 1.94288 0.00000 0.00005 -0.00001 0.00004 1.94291 A41 1.81702 -0.00001 -0.00001 -0.00005 -0.00006 1.81696 A42 1.89858 -0.00001 -0.00010 -0.00012 -0.00022 1.89837 A43 2.32331 -0.00001 -0.00006 -0.00008 -0.00014 2.32317 A44 1.93844 0.00003 -0.00002 0.00010 0.00008 1.93853 A45 2.02116 -0.00001 0.00008 -0.00003 0.00006 2.02122 A46 2.32336 -0.00002 -0.00005 -0.00010 -0.00015 2.32321 A47 1.93843 0.00002 -0.00002 0.00009 0.00007 1.93851 A48 2.02113 -0.00001 0.00007 0.00001 0.00008 2.02120 A49 1.91338 -0.00003 0.00003 -0.00011 -0.00008 1.91330 D1 0.00042 -0.00001 -0.00010 -0.00033 -0.00043 0.00000 D2 2.09792 0.00000 -0.00015 -0.00022 -0.00037 2.09755 D3 -2.11114 0.00000 -0.00011 -0.00025 -0.00037 -2.11151 D4 2.11227 -0.00002 -0.00018 -0.00044 -0.00062 2.11165 D5 -2.07342 -0.00001 -0.00023 -0.00033 -0.00056 -2.07398 D6 0.00070 -0.00001 -0.00019 -0.00037 -0.00056 0.00014 D7 -2.09715 0.00000 -0.00020 -0.00023 -0.00043 -2.09758 D8 0.00035 0.00001 -0.00025 -0.00013 -0.00037 -0.00003 D9 2.07447 0.00001 -0.00021 -0.00016 -0.00037 2.07410 D10 -0.96129 0.00001 0.00010 0.00025 0.00035 -0.96095 D11 -3.11285 0.00000 0.00011 0.00009 0.00020 -3.11265 D12 1.06833 0.00001 0.00011 0.00033 0.00044 1.06877 D13 -3.08262 0.00001 0.00015 0.00026 0.00040 -3.08221 D14 1.04902 -0.00001 0.00016 0.00010 0.00026 1.04927 D15 -1.05299 0.00001 0.00016 0.00034 0.00049 -1.05250 D16 1.15055 0.00000 0.00018 0.00015 0.00033 1.15088 D17 -1.00100 -0.00001 0.00019 0.00000 0.00018 -1.00082 D18 -3.10301 0.00000 0.00019 0.00023 0.00042 -3.10259 D19 0.96064 0.00000 0.00007 0.00021 0.00029 0.96093 D20 3.11253 0.00000 0.00009 0.00016 0.00025 3.11278 D21 -1.06907 -0.00001 0.00010 0.00018 0.00028 -1.06879 D22 -1.15111 0.00000 0.00011 0.00014 0.00026 -1.15085 D23 1.00078 0.00000 0.00014 0.00008 0.00022 1.00100 D24 3.10237 -0.00001 0.00014 0.00010 0.00025 3.10261 D25 3.08194 0.00000 0.00008 0.00008 0.00017 3.08210 D26 -1.04936 0.00000 0.00010 0.00003 0.00013 -1.04923 D27 1.05223 -0.00001 0.00011 0.00004 0.00016 1.05238 D28 -1.00614 0.00000 -0.00007 0.00008 0.00001 -1.00613 D29 2.13020 0.00000 -0.00004 -0.00024 -0.00028 2.12992 D30 3.13501 0.00000 -0.00005 0.00004 -0.00002 3.13500 D31 -0.01184 -0.00001 -0.00002 -0.00028 -0.00030 -0.01214 D32 0.99938 -0.00001 -0.00006 0.00017 0.00011 0.99949 D33 -2.14747 -0.00001 -0.00003 -0.00015 -0.00018 -2.14764 D34 1.06439 0.00001 -0.00012 -0.00020 -0.00032 1.06406 D35 -1.07230 0.00001 -0.00023 -0.00026 -0.00049 -1.07279 D36 3.08628 0.00001 -0.00015 -0.00024 -0.00039 3.08588 D37 -0.95054 0.00000 -0.00007 -0.00026 -0.00033 -0.95088 D38 -3.08723 0.00000 -0.00019 -0.00032 -0.00050 -3.08774 D39 1.07134 0.00000 -0.00010 -0.00030 -0.00040 1.07094 D40 -3.10618 0.00000 -0.00012 -0.00010 -0.00022 -3.10640 D41 1.04032 0.00000 -0.00023 -0.00016 -0.00039 1.03992 D42 -1.08429 0.00000 -0.00014 -0.00015 -0.00029 -1.08459 D43 0.00000 0.00000 0.00008 -0.00016 -0.00008 -0.00008 D44 3.13546 0.00000 -0.00004 0.00002 -0.00002 3.13544 D45 -3.13594 0.00000 0.00004 0.00018 0.00023 -3.13572 D46 -0.00048 0.00001 -0.00008 0.00036 0.00029 -0.00020 D47 1.00632 -0.00001 -0.00010 0.00007 -0.00003 1.00630 D48 -3.13507 0.00001 -0.00005 0.00022 0.00017 -3.13490 D49 -0.99972 0.00002 -0.00003 0.00027 0.00024 -0.99948 D50 -2.12956 -0.00002 0.00001 -0.00009 -0.00009 -2.12965 D51 0.01223 0.00000 0.00006 0.00005 0.00011 0.01235 D52 2.14758 0.00002 0.00009 0.00010 0.00019 2.14776 D53 1.07378 -0.00001 -0.00010 -0.00052 -0.00062 1.07315 D54 -1.06326 -0.00002 -0.00011 -0.00040 -0.00051 -1.06376 D55 -3.08506 -0.00001 -0.00013 -0.00043 -0.00056 -3.08562 D56 3.08872 -0.00001 -0.00012 -0.00046 -0.00058 3.08814 D57 0.95168 -0.00002 -0.00012 -0.00034 -0.00046 0.95122 D58 -1.07013 -0.00001 -0.00014 -0.00037 -0.00051 -1.07063 D59 -1.03923 0.00000 -0.00013 -0.00035 -0.00048 -1.03971 D60 3.10692 0.00000 -0.00013 -0.00023 -0.00036 3.10656 D61 1.08511 0.00001 -0.00015 -0.00026 -0.00041 1.08471 D62 -0.00073 0.00001 0.00015 0.00033 0.00049 -0.00025 D63 2.11761 0.00001 0.00028 0.00048 0.00077 2.11838 D64 -2.12305 0.00000 0.00018 0.00031 0.00050 -2.12255 D65 -2.11958 0.00001 0.00014 0.00038 0.00051 -2.11907 D66 -0.00124 0.00001 0.00026 0.00053 0.00079 -0.00044 D67 2.04129 0.00000 0.00017 0.00036 0.00052 2.04181 D68 2.12153 0.00001 0.00016 0.00043 0.00059 2.12213 D69 -2.04331 0.00001 0.00029 0.00058 0.00087 -2.04243 D70 -0.00078 0.00000 0.00019 0.00041 0.00060 -0.00018 D71 -1.07159 0.00000 -0.00029 -0.00023 -0.00052 -1.07211 D72 2.09669 0.00000 -0.00021 -0.00028 -0.00049 2.09620 D73 1.06080 0.00000 -0.00029 -0.00014 -0.00043 1.06037 D74 -2.05410 0.00000 -0.00021 -0.00019 -0.00040 -2.05450 D75 3.13377 -0.00001 -0.00030 -0.00029 -0.00059 3.13318 D76 0.01887 0.00000 -0.00022 -0.00034 -0.00056 0.01831 D77 1.07290 0.00000 -0.00024 -0.00029 -0.00053 1.07236 D78 -2.09541 0.00000 -0.00009 -0.00035 -0.00044 -2.09586 D79 -3.13238 0.00000 -0.00026 -0.00032 -0.00058 -3.13296 D80 -0.01751 0.00000 -0.00011 -0.00038 -0.00049 -0.01800 D81 -1.05933 -0.00001 -0.00026 -0.00042 -0.00067 -1.06000 D82 2.05554 0.00000 -0.00011 -0.00048 -0.00058 2.05496 D83 0.03034 0.00000 -0.00003 0.00018 0.00016 0.03050 D84 -3.13291 0.00000 0.00009 0.00013 0.00022 -3.13269 D85 -0.03089 0.00000 0.00016 0.00011 0.00027 -0.03062 D86 3.13234 0.00001 0.00023 0.00007 0.00030 3.13264 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002104 0.001800 NO RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-1.046811D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123223 0.761698 -0.032815 2 6 0 -1.100518 -0.763302 -0.093400 3 6 0 0.325761 -1.257585 -0.382428 4 6 0 1.226657 -0.667550 0.665500 5 6 0 1.206632 0.675161 0.718904 6 6 0 0.287378 1.319441 -0.280040 7 1 0 0.373488 -2.374520 -0.402149 8 1 0 -1.444098 -1.195358 0.880320 9 1 0 -1.792739 -1.132740 -0.891565 10 1 0 -1.827176 1.172565 -0.799879 11 1 0 -1.478360 1.104811 0.971662 12 1 0 1.819880 -1.328091 1.304136 13 1 0 1.780548 1.300279 1.408783 14 1 0 0.301959 2.435351 -0.210932 15 6 0 0.697399 0.865741 -1.688838 16 1 0 -0.013556 1.293265 -2.443217 17 6 0 0.720245 -0.681526 -1.750395 18 1 0 0.021001 -1.068615 -2.536844 19 6 0 2.138093 -1.013088 -2.154613 20 6 0 2.104464 1.270009 -2.063534 21 8 0 2.656773 2.350738 -2.185469 22 8 0 2.721761 -2.063978 -2.361632 23 8 0 2.891049 0.149239 -2.345877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526372 0.000000 3 C 2.509838 1.536920 0.000000 4 C 2.837663 2.449661 1.502633 0.000000 5 C 2.449652 2.837596 2.392565 1.343921 0.000000 6 C 1.536877 2.509762 2.579344 2.392576 1.502669 7 H 3.494627 2.205458 1.118129 2.186669 3.354317 8 H 2.183311 1.119308 2.175041 2.730872 3.248271 9 H 2.185086 1.119250 2.182395 3.428936 3.854652 10 H 1.119261 2.185114 3.273382 3.854769 3.429009 11 H 1.119296 2.183339 3.266393 3.248402 2.730874 12 H 3.849223 3.286460 2.254298 1.093657 2.175221 13 H 3.286361 3.849086 3.444925 2.175228 1.093657 14 H 2.205444 3.494586 3.696992 3.354279 2.186617 15 C 2.463311 2.903740 2.520582 2.859021 2.468372 16 H 2.706281 3.306447 3.296790 3.879052 3.445275 17 C 2.903679 2.463229 1.535838 2.468441 2.859127 18 H 3.305973 2.705816 2.184055 3.445209 3.878965 19 C 4.276457 3.847024 2.546560 2.983815 3.460477 20 C 3.847098 4.276410 3.518328 3.460102 2.983606 21 O 4.631126 5.309541 4.658816 4.391277 3.653197 22 O 5.309590 4.631031 3.210660 3.653612 4.391833 23 O 4.673301 4.673220 3.523491 3.536345 3.536486 6 7 8 9 10 6 C 0.000000 7 H 3.696982 0.000000 8 H 3.266290 2.517691 0.000000 9 H 3.273230 2.544422 1.806944 0.000000 10 H 2.182462 4.193199 2.928630 2.307384 0.000000 11 H 2.175006 4.174020 2.302237 2.928665 1.806826 12 H 3.444938 2.469508 3.294054 4.232053 4.897058 13 H 2.254340 4.331679 4.111669 4.896893 4.232041 14 H 1.118143 4.814202 4.173918 4.193125 2.544544 15 C 1.535797 3.501397 3.928703 3.290951 2.694042 16 H 2.184166 4.215259 4.391536 3.385058 2.450376 17 C 2.520553 2.191857 3.445151 2.693747 3.290970 18 H 3.296503 2.527164 3.720159 2.449634 3.384626 19 C 3.518503 2.835218 4.698525 4.130502 4.726070 20 C 2.546586 4.363378 5.228441 4.725982 4.130873 21 O 3.210649 5.542715 6.228242 5.797151 4.838775 22 O 4.659053 3.074150 5.349686 4.838286 5.797164 23 O 3.523657 4.060241 5.568643 5.069158 5.069413 11 12 13 14 15 11 H 0.000000 12 H 4.111927 0.000000 13 H 3.293899 2.630746 0.000000 14 H 2.517618 4.331629 2.469431 0.000000 15 C 3.445191 3.876952 3.310181 2.191861 0.000000 16 H 3.720559 4.927032 4.249325 2.527253 1.121303 17 C 3.928671 3.310197 3.877139 3.501404 1.548660 18 H 4.391068 4.249284 4.927031 4.215042 2.217738 19 C 5.228559 3.487611 4.263485 4.363601 2.412996 20 C 4.698546 4.262899 3.487524 2.835345 1.511179 21 O 5.349685 5.139213 3.845762 3.074264 2.508187 22 O 6.228410 3.846138 5.140053 5.543006 3.624079 23 O 5.568745 4.080748 4.081125 4.060503 2.399412 16 17 18 19 20 16 H 0.000000 17 C 2.217716 0.000000 18 H 2.363988 1.121285 0.000000 19 C 3.167357 1.511165 2.152037 0.000000 20 C 2.151909 2.413008 3.167649 2.285160 0.000000 21 O 2.883633 3.624094 4.331597 3.403720 1.219791 22 O 4.331247 2.508157 2.883670 1.219793 3.403731 23 O 3.123300 2.399409 3.123590 1.398045 1.398055 21 22 23 21 O 0.000000 22 O 4.418708 0.000000 23 O 2.219733 2.219738 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354208 0.762890 -0.577864 2 6 0 -2.354043 -0.763482 -0.577510 3 6 0 -1.073752 -1.289716 0.090363 4 6 0 -0.993743 -0.671693 1.457679 5 6 0 -0.993952 0.672228 1.457395 6 6 0 -1.074048 1.289628 0.089764 7 1 0 -1.064477 -2.407131 0.129231 8 1 0 -3.241741 -1.151357 -0.016800 9 1 0 -2.416835 -1.154222 -1.624459 10 1 0 -2.417237 1.153163 -1.624984 11 1 0 -3.241979 1.150880 -0.017372 12 1 0 -0.947184 -1.314908 2.340964 13 1 0 -0.947766 1.315839 2.340412 14 1 0 -1.065014 2.407071 0.128273 15 6 0 0.102948 0.774252 -0.751509 16 1 0 0.027178 1.181775 -1.793385 17 6 0 0.103021 -0.774408 -0.751338 18 1 0 0.026830 -1.182213 -1.793054 19 6 0 1.453847 -1.142530 -0.182678 20 6 0 1.453651 1.142630 -0.182685 21 8 0 2.001617 2.209444 0.039871 22 8 0 2.001995 -2.209264 0.039824 23 8 0 2.205125 0.000110 0.107988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074022 0.8808507 0.6588420 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0985576186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000184 0.000019 0.000112 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160170819499 A.U. after 9 cycles NFock= 8 Conv=0.80D-08 -V/T= 0.9966 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 -0.000000143 -0.000006579 0.000004097 2 6 0.000013084 -0.000002944 0.000018458 3 6 -0.000014806 0.000012540 -0.000044677 4 6 0.000003204 -0.000003148 0.000007439 5 6 -0.000012890 0.000001617 0.000004170 6 6 0.000019542 0.000020794 -0.000014773 7 1 -0.000000923 0.000002601 0.000004620 8 1 0.000005773 0.000005530 -0.000020544 9 1 0.000002226 -0.000003371 -0.000002115 10 1 0.000017545 -0.000001253 -0.000010159 11 1 0.000009226 -0.000007140 -0.000005517 12 1 -0.000001489 0.000000067 0.000005189 13 1 0.000002717 -0.000000602 -0.000002531 14 1 -0.000006057 -0.000007476 -0.000003720 15 6 -0.000016348 -0.000012200 0.000010196 16 1 -0.000014811 -0.000003176 0.000014296 17 6 -0.000011487 0.000007676 0.000043938 18 1 -0.000005463 0.000002123 -0.000005860 19 6 -0.000015074 -0.000021871 0.000004926 20 6 -0.000014319 0.000010734 0.000007000 21 8 0.000006160 -0.000006929 -0.000002003 22 8 0.000007602 0.000009403 -0.000002877 23 8 0.000026730 0.000003604 -0.000009553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044677 RMS 0.000012521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033460 RMS 0.000007141 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 12 13 14 15 16 DE= -1.26D-07 DEPred=-1.05D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.94D-03 DXMaxT set to 6.96D-01 ITU= 0 0 1 1 1 -1 0 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00257 0.00514 0.00732 0.01214 0.01626 Eigenvalues --- 0.01781 0.02085 0.02196 0.02903 0.03279 Eigenvalues --- 0.03374 0.03995 0.04203 0.04787 0.04887 Eigenvalues --- 0.05005 0.05251 0.05295 0.05375 0.05822 Eigenvalues --- 0.05865 0.07042 0.07639 0.07989 0.08104 Eigenvalues --- 0.08203 0.08420 0.08815 0.10184 0.11101 Eigenvalues --- 0.12701 0.15959 0.16056 0.16484 0.18961 Eigenvalues --- 0.22714 0.24280 0.24930 0.25242 0.26953 Eigenvalues --- 0.27577 0.28080 0.29575 0.30848 0.33176 Eigenvalues --- 0.35073 0.36060 0.36499 0.37098 0.37170 Eigenvalues --- 0.37230 0.37235 0.37270 0.37407 0.37630 Eigenvalues --- 0.38342 0.39788 0.40820 0.45232 0.50543 Eigenvalues --- 0.63258 0.81869 1.10117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.60949888D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16867 -0.13457 -0.03189 -0.00770 0.00549 Iteration 1 RMS(Cart)= 0.00015861 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88443 -0.00001 -0.00002 0.00002 0.00000 2.88442 R2 2.90428 -0.00002 0.00002 0.00002 0.00004 2.90431 R3 2.11510 0.00000 0.00000 -0.00001 0.00000 2.11510 R4 2.11516 -0.00001 -0.00001 -0.00002 -0.00003 2.11513 R5 2.90436 -0.00003 -0.00003 -0.00003 -0.00006 2.90430 R6 2.11519 -0.00002 0.00000 -0.00005 -0.00005 2.11514 R7 2.11508 0.00000 0.00000 0.00002 0.00001 2.11509 R8 2.83956 0.00001 -0.00002 0.00006 0.00004 2.83960 R9 2.11296 0.00000 0.00000 0.00001 0.00000 2.11296 R10 2.90231 -0.00003 -0.00003 -0.00005 -0.00008 2.90223 R11 2.53964 0.00001 -0.00002 0.00003 0.00001 2.53965 R12 2.06671 0.00000 -0.00001 0.00001 0.00001 2.06672 R13 2.83963 0.00000 -0.00005 0.00003 -0.00002 2.83961 R14 2.06671 0.00000 0.00000 0.00000 0.00000 2.06672 R15 2.11298 -0.00001 0.00000 -0.00001 -0.00001 2.11297 R16 2.90224 -0.00003 -0.00003 -0.00006 -0.00009 2.90215 R17 2.11896 0.00000 0.00000 0.00001 0.00002 2.11897 R18 2.92654 -0.00001 -0.00001 0.00002 0.00001 2.92655 R19 2.85571 0.00001 -0.00001 0.00003 0.00002 2.85574 R20 2.11892 0.00001 -0.00002 0.00003 0.00002 2.11894 R21 2.85569 0.00001 0.00000 0.00005 0.00005 2.85574 R22 2.30507 0.00000 0.00001 -0.00001 0.00000 2.30508 R23 2.64192 0.00001 -0.00001 0.00005 0.00003 2.64195 R24 2.30507 0.00000 0.00001 -0.00001 0.00000 2.30507 R25 2.64194 0.00001 -0.00001 0.00003 0.00002 2.64196 A1 1.92042 0.00001 0.00000 0.00002 0.00002 1.92044 A2 1.92721 0.00000 0.00000 -0.00001 -0.00001 1.92720 A3 1.92475 0.00000 0.00000 0.00001 0.00001 1.92476 A4 1.91113 -0.00001 -0.00005 -0.00011 -0.00016 1.91098 A5 1.90110 0.00000 0.00002 0.00000 0.00002 1.90112 A6 1.87858 0.00001 0.00003 0.00009 0.00012 1.87870 A7 1.92046 0.00000 0.00000 0.00000 0.00000 1.92047 A8 1.92470 0.00000 0.00000 0.00004 0.00003 1.92473 A9 1.92718 0.00000 -0.00002 0.00002 0.00000 1.92718 A10 1.90108 0.00000 0.00000 0.00000 0.00000 1.90108 A11 1.91100 -0.00001 0.00000 -0.00004 -0.00004 1.91097 A12 1.87875 0.00000 0.00002 -0.00002 0.00000 1.87876 A13 1.87439 0.00000 -0.00003 -0.00002 -0.00005 1.87434 A14 1.94356 0.00000 0.00001 0.00000 0.00001 1.94357 A15 1.86005 -0.00001 0.00002 -0.00004 -0.00002 1.86003 A16 1.95947 0.00000 0.00000 -0.00002 -0.00002 1.95944 A17 1.89641 0.00001 0.00000 0.00004 0.00005 1.89646 A18 1.92624 0.00000 -0.00001 0.00005 0.00004 1.92628 A19 1.99445 0.00000 0.00000 0.00000 0.00000 1.99445 A20 2.08896 0.00000 -0.00002 0.00001 -0.00001 2.08895 A21 2.19976 0.00000 0.00002 0.00000 0.00001 2.19977 A22 1.99442 0.00000 0.00001 0.00001 0.00002 1.99444 A23 2.19977 0.00000 0.00001 0.00000 0.00001 2.19978 A24 2.08897 0.00000 -0.00002 0.00000 -0.00002 2.08895 A25 1.87439 0.00000 0.00003 -0.00006 -0.00002 1.87436 A26 1.94358 0.00000 0.00003 -0.00004 -0.00001 1.94357 A27 1.86021 -0.00002 -0.00008 -0.00008 -0.00016 1.86005 A28 1.95933 0.00000 0.00000 0.00006 0.00005 1.95939 A29 1.89634 0.00001 0.00003 0.00008 0.00011 1.89645 A30 1.92628 0.00000 0.00000 0.00003 0.00002 1.92630 A31 1.91264 -0.00001 0.00001 -0.00010 -0.00008 1.91256 A32 1.91299 0.00001 0.00001 0.00002 0.00002 1.91301 A33 1.97904 0.00000 0.00002 0.00002 0.00004 1.97908 A34 1.94286 0.00000 -0.00003 -0.00002 -0.00004 1.94282 A35 1.89816 0.00001 -0.00002 0.00008 0.00006 1.89822 A36 1.81696 0.00000 0.00000 0.00000 0.00000 1.81696 A37 1.91298 0.00000 0.00000 0.00002 0.00001 1.91300 A38 1.91246 0.00000 0.00004 -0.00001 0.00003 1.91249 A39 1.97898 0.00000 0.00000 0.00006 0.00006 1.97905 A40 1.94291 0.00000 0.00001 -0.00005 -0.00004 1.94287 A41 1.81696 0.00000 -0.00001 0.00001 0.00000 1.81696 A42 1.89837 0.00000 -0.00004 -0.00002 -0.00006 1.89830 A43 2.32317 0.00001 -0.00003 0.00006 0.00002 2.32319 A44 1.93853 0.00000 0.00001 -0.00001 0.00000 1.93853 A45 2.02122 -0.00002 0.00002 -0.00005 -0.00002 2.02120 A46 2.32321 0.00001 -0.00003 0.00003 0.00000 2.32320 A47 1.93851 0.00001 0.00001 0.00000 0.00001 1.93852 A48 2.02120 -0.00001 0.00003 -0.00004 -0.00001 2.02119 A49 1.91330 -0.00001 -0.00001 0.00000 -0.00001 1.91329 D1 0.00000 0.00000 -0.00014 0.00010 -0.00003 -0.00004 D2 2.09755 0.00000 -0.00014 0.00013 -0.00001 2.09754 D3 -2.11151 0.00000 -0.00013 0.00014 0.00001 -2.11149 D4 2.11165 -0.00001 -0.00020 -0.00002 -0.00022 2.11143 D5 -2.07398 -0.00001 -0.00020 0.00001 -0.00020 -2.07418 D6 0.00014 0.00000 -0.00019 0.00002 -0.00017 -0.00003 D7 -2.09758 0.00000 -0.00016 0.00009 -0.00007 -2.09765 D8 -0.00003 0.00000 -0.00017 0.00012 -0.00005 -0.00007 D9 2.07410 0.00000 -0.00015 0.00013 -0.00002 2.07408 D10 -0.96095 0.00000 0.00011 -0.00008 0.00003 -0.96092 D11 -3.11265 0.00000 0.00008 -0.00009 -0.00001 -3.11266 D12 1.06877 0.00000 0.00012 -0.00005 0.00007 1.06884 D13 -3.08221 0.00000 0.00014 -0.00002 0.00012 -3.08209 D14 1.04927 0.00000 0.00011 -0.00002 0.00008 1.04936 D15 -1.05250 0.00000 0.00015 0.00001 0.00016 -1.05233 D16 1.15088 0.00000 0.00013 -0.00006 0.00006 1.15094 D17 -1.00082 0.00000 0.00009 -0.00007 0.00002 -1.00080 D18 -3.10259 0.00000 0.00013 -0.00003 0.00010 -3.10249 D19 0.96093 0.00000 0.00009 -0.00005 0.00004 0.96097 D20 3.11278 0.00000 0.00008 -0.00009 -0.00001 3.11277 D21 -1.06879 0.00000 0.00009 -0.00007 0.00002 -1.06877 D22 -1.15085 0.00000 0.00010 -0.00010 0.00000 -1.15085 D23 1.00100 0.00000 0.00009 -0.00014 -0.00006 1.00094 D24 3.10261 0.00000 0.00010 -0.00012 -0.00002 3.10259 D25 3.08210 0.00000 0.00007 -0.00006 0.00002 3.08212 D26 -1.04923 0.00000 0.00006 -0.00010 -0.00004 -1.04927 D27 1.05238 0.00000 0.00007 -0.00007 0.00000 1.05238 D28 -1.00613 0.00000 -0.00003 -0.00006 -0.00009 -1.00622 D29 2.12992 0.00000 -0.00008 -0.00008 -0.00016 2.12976 D30 3.13500 0.00000 -0.00002 -0.00002 -0.00005 3.13495 D31 -0.01214 0.00000 -0.00007 -0.00004 -0.00012 -0.01226 D32 0.99949 -0.00001 -0.00001 -0.00010 -0.00012 0.99938 D33 -2.14764 -0.00001 -0.00006 -0.00012 -0.00018 -2.14783 D34 1.06406 0.00000 -0.00004 -0.00006 -0.00010 1.06396 D35 -1.07279 0.00001 -0.00008 0.00000 -0.00008 -1.07287 D36 3.08588 0.00001 -0.00005 -0.00001 -0.00006 3.08582 D37 -0.95088 0.00000 -0.00002 -0.00003 -0.00006 -0.95094 D38 -3.08774 0.00000 -0.00006 0.00003 -0.00003 -3.08777 D39 1.07094 0.00001 -0.00004 0.00002 -0.00002 1.07093 D40 -3.10640 0.00000 -0.00002 -0.00007 -0.00009 -3.10649 D41 1.03992 0.00000 -0.00005 -0.00001 -0.00006 1.03986 D42 -1.08459 0.00000 -0.00003 -0.00001 -0.00005 -1.08463 D43 -0.00008 0.00000 0.00001 0.00007 0.00008 0.00000 D44 3.13544 0.00000 -0.00001 0.00011 0.00010 3.13554 D45 -3.13572 0.00000 0.00006 0.00009 0.00015 -3.13556 D46 -0.00020 0.00000 0.00004 0.00013 0.00017 -0.00002 D47 1.00630 -0.00001 -0.00005 -0.00003 -0.00008 1.00622 D48 -3.13490 0.00000 0.00001 -0.00008 -0.00007 -3.13497 D49 -0.99948 0.00001 0.00002 0.00005 0.00007 -0.99942 D50 -2.12965 -0.00001 -0.00002 -0.00007 -0.00009 -2.12974 D51 0.01235 0.00000 0.00003 -0.00012 -0.00009 0.01226 D52 2.14776 0.00001 0.00004 0.00001 0.00005 2.14781 D53 1.07315 0.00000 -0.00009 -0.00016 -0.00025 1.07291 D54 -1.06376 0.00000 -0.00007 -0.00009 -0.00016 -1.06392 D55 -3.08562 0.00000 -0.00009 -0.00011 -0.00020 -3.08582 D56 3.08814 -0.00001 -0.00008 -0.00022 -0.00030 3.08784 D57 0.95122 -0.00001 -0.00006 -0.00015 -0.00021 0.95101 D58 -1.07063 -0.00001 -0.00008 -0.00018 -0.00026 -1.07089 D59 -1.03971 0.00000 -0.00007 -0.00008 -0.00015 -1.03985 D60 3.10656 0.00000 -0.00005 -0.00001 -0.00006 3.10650 D61 1.08471 0.00000 -0.00007 -0.00004 -0.00010 1.08460 D62 -0.00025 0.00000 0.00006 0.00014 0.00020 -0.00005 D63 2.11838 0.00000 0.00012 0.00010 0.00022 2.11860 D64 -2.12255 0.00000 0.00007 0.00005 0.00012 -2.12243 D65 -2.11907 0.00001 0.00006 0.00026 0.00032 -2.11875 D66 -0.00044 0.00001 0.00011 0.00022 0.00033 -0.00011 D67 2.04181 0.00001 0.00006 0.00017 0.00024 2.04205 D68 2.12213 0.00000 0.00009 0.00017 0.00027 2.12239 D69 -2.04243 0.00000 0.00015 0.00014 0.00029 -2.04215 D70 -0.00018 0.00000 0.00010 0.00009 0.00019 0.00001 D71 -1.07211 0.00000 -0.00010 0.00000 -0.00010 -1.07221 D72 2.09620 0.00000 -0.00009 -0.00002 -0.00010 2.09610 D73 1.06037 0.00000 -0.00008 -0.00005 -0.00013 1.06024 D74 -2.05450 0.00000 -0.00007 -0.00007 -0.00014 -2.05464 D75 3.13318 0.00000 -0.00012 -0.00003 -0.00015 3.13303 D76 0.01831 0.00000 -0.00011 -0.00005 -0.00016 0.01815 D77 1.07236 0.00000 -0.00009 -0.00009 -0.00018 1.07218 D78 -2.09586 0.00000 -0.00006 -0.00016 -0.00021 -2.09607 D79 -3.13296 0.00000 -0.00010 -0.00004 -0.00013 -3.13310 D80 -0.01800 0.00000 -0.00007 -0.00010 -0.00017 -0.01817 D81 -1.06000 0.00000 -0.00011 -0.00011 -0.00022 -1.06022 D82 2.05496 0.00000 -0.00008 -0.00017 -0.00025 2.05471 D83 0.03050 0.00000 0.00000 0.00007 0.00007 0.03057 D84 -3.13269 0.00000 0.00003 0.00002 0.00005 -3.13264 D85 -0.03062 0.00000 0.00007 -0.00001 0.00006 -0.03056 D86 3.13264 0.00000 0.00008 -0.00003 0.00005 3.13269 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000863 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-2.271869D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5264 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5369 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1193 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1193 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5369 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1193 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1193 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5026 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1181 -DE/DX = 0.0 ! ! R10 R(3,17) 1.5358 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3439 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0937 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5027 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0937 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1181 -DE/DX = 0.0 ! ! R16 R(6,15) 1.5358 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1213 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5487 -DE/DX = 0.0 ! ! R19 R(15,20) 1.5112 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1213 -DE/DX = 0.0 ! ! R21 R(17,19) 1.5112 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2198 -DE/DX = 0.0 ! ! R23 R(19,23) 1.398 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2198 -DE/DX = 0.0 ! ! R25 R(20,23) 1.3981 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.0318 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.4207 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.28 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4999 -DE/DX = 0.0 ! ! A5 A(6,1,11) 108.925 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.6346 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0345 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.2771 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.4191 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.9241 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.4925 -DE/DX = 0.0 ! ! A12 A(8,2,9) 107.6447 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.3946 -DE/DX = 0.0 ! ! A14 A(2,3,7) 111.3578 -DE/DX = 0.0 ! ! A15 A(2,3,17) 106.573 -DE/DX = 0.0 ! ! A16 A(4,3,7) 112.2691 -DE/DX = 0.0 ! ! A17 A(4,3,17) 108.6564 -DE/DX = 0.0 ! ! A18 A(7,3,17) 110.3653 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.2735 -DE/DX = 0.0 ! ! A20 A(3,4,12) 119.6886 -DE/DX = 0.0 ! ! A21 A(5,4,12) 126.0371 -DE/DX = 0.0 ! ! A22 A(4,5,6) 114.272 -DE/DX = 0.0 ! ! A23 A(4,5,13) 126.0377 -DE/DX = 0.0 ! ! A24 A(6,5,13) 119.6894 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.3944 -DE/DX = 0.0 ! ! A26 A(1,6,14) 111.3589 -DE/DX = 0.0 ! ! A27 A(1,6,15) 106.5822 -DE/DX = 0.0 ! ! A28 A(5,6,14) 112.2616 -DE/DX = 0.0 ! ! A29 A(5,6,15) 108.6523 -DE/DX = 0.0 ! ! A30 A(14,6,15) 110.3675 -DE/DX = 0.0 ! ! A31 A(6,15,16) 109.5864 -DE/DX = 0.0 ! ! A32 A(6,15,17) 109.606 -DE/DX = 0.0 ! ! A33 A(6,15,20) 113.3907 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.3179 -DE/DX = 0.0 ! ! A35 A(16,15,20) 108.7567 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.1042 -DE/DX = 0.0 ! ! A37 A(3,17,15) 109.6058 -DE/DX = 0.0 ! ! A38 A(3,17,18) 109.5762 -DE/DX = 0.0 ! ! A39 A(3,17,19) 113.3875 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.3207 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.1041 -DE/DX = 0.0 ! ! A42 A(18,17,19) 108.7685 -DE/DX = 0.0 ! ! A43 A(17,19,22) 133.1078 -DE/DX = 0.0 ! ! A44 A(17,19,23) 111.0695 -DE/DX = 0.0 ! ! A45 A(22,19,23) 115.8073 -DE/DX = 0.0 ! ! A46 A(15,20,21) 133.1099 -DE/DX = 0.0 ! ! A47 A(15,20,23) 111.0683 -DE/DX = 0.0 ! ! A48 A(21,20,23) 115.8063 -DE/DX = 0.0 ! ! A49 A(19,23,20) 109.6243 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 120.1809 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -120.9804 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 120.9885 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -118.8304 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 0.0083 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -120.1826 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -0.0015 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 118.8372 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -55.0582 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -178.3415 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 61.236 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -176.5977 -DE/DX = 0.0 ! ! D14 D(10,1,6,14) 60.119 -DE/DX = 0.0 ! ! D15 D(10,1,6,15) -60.3036 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 65.9404 -DE/DX = 0.0 ! ! D17 D(11,1,6,14) -57.3429 -DE/DX = 0.0 ! ! D18 D(11,1,6,15) -177.7654 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.057 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 178.3492 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) -61.2374 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -65.9391 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 57.353 -DE/DX = 0.0 ! ! D24 D(8,2,3,17) 177.7665 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 176.5915 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -60.1163 -DE/DX = 0.0 ! ! D27 D(9,2,3,17) 60.2972 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -57.6472 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 122.0351 -DE/DX = 0.0 ! ! D30 D(7,3,4,5) 179.6221 -DE/DX = 0.0 ! ! D31 D(7,3,4,12) -0.6956 -DE/DX = 0.0 ! ! D32 D(17,3,4,5) 57.2667 -DE/DX = 0.0 ! ! D33 D(17,3,4,12) -123.051 -DE/DX = 0.0 ! ! D34 D(2,3,17,15) 60.9664 -DE/DX = 0.0 ! ! D35 D(2,3,17,18) -61.4666 -DE/DX = 0.0 ! ! D36 D(2,3,17,19) 176.8081 -DE/DX = 0.0 ! ! D37 D(4,3,17,15) -54.4812 -DE/DX = 0.0 ! ! D38 D(4,3,17,18) -176.9142 -DE/DX = 0.0 ! ! D39 D(4,3,17,19) 61.3604 -DE/DX = 0.0 ! ! D40 D(7,3,17,15) -177.9838 -DE/DX = 0.0 ! ! D41 D(7,3,17,18) 59.5832 -DE/DX = 0.0 ! ! D42 D(7,3,17,19) -62.1422 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -0.0045 -DE/DX = 0.0 ! ! D44 D(3,4,5,13) 179.6476 -DE/DX = 0.0 ! ! D45 D(12,4,5,6) -179.6633 -DE/DX = 0.0 ! ! D46 D(12,4,5,13) -0.0112 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 57.6565 -DE/DX = 0.0 ! ! D48 D(4,5,6,14) -179.6164 -DE/DX = 0.0 ! ! D49 D(4,5,6,15) -57.2661 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) -122.0197 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) 0.7075 -DE/DX = 0.0 ! ! D52 D(13,5,6,15) 123.0577 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) 61.4872 -DE/DX = 0.0 ! ! D54 D(1,6,15,17) -60.9491 -DE/DX = 0.0 ! ! D55 D(1,6,15,20) -176.793 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) 176.9374 -DE/DX = 0.0 ! ! D57 D(5,6,15,17) 54.5011 -DE/DX = 0.0 ! ! D58 D(5,6,15,20) -61.3427 -DE/DX = 0.0 ! ! D59 D(14,6,15,16) -59.5707 -DE/DX = 0.0 ! ! D60 D(14,6,15,17) 177.9929 -DE/DX = 0.0 ! ! D61 D(14,6,15,20) 62.1491 -DE/DX = 0.0 ! ! D62 D(6,15,17,3) -0.0142 -DE/DX = 0.0 ! ! D63 D(6,15,17,18) 121.3742 -DE/DX = 0.0 ! ! D64 D(6,15,17,19) -121.6133 -DE/DX = 0.0 ! ! D65 D(16,15,17,3) -121.4137 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0253 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 116.9872 -DE/DX = 0.0 ! ! D68 D(20,15,17,3) 121.5889 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -117.0227 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) -0.0102 -DE/DX = 0.0 ! ! D71 D(6,15,20,21) -61.4274 -DE/DX = 0.0 ! ! D72 D(6,15,20,23) 120.1036 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) 60.7549 -DE/DX = 0.0 ! ! D74 D(16,15,20,23) -117.7141 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) 179.5181 -DE/DX = 0.0 ! ! D76 D(17,15,20,23) 1.0491 -DE/DX = 0.0 ! ! D77 D(3,17,19,22) 61.4419 -DE/DX = 0.0 ! ! D78 D(3,17,19,23) -120.0839 -DE/DX = 0.0 ! ! D79 D(15,17,19,22) -179.5056 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) -1.0314 -DE/DX = 0.0 ! ! D81 D(18,17,19,22) -60.7337 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) 117.7405 -DE/DX = 0.0 ! ! D83 D(17,19,23,20) 1.7474 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) -179.4899 -DE/DX = 0.0 ! ! D85 D(15,20,23,19) -1.7545 -DE/DX = 0.0 ! ! D86 D(21,20,23,19) 179.4869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123223 0.761698 -0.032815 2 6 0 -1.100518 -0.763302 -0.093400 3 6 0 0.325761 -1.257585 -0.382428 4 6 0 1.226657 -0.667550 0.665500 5 6 0 1.206632 0.675161 0.718904 6 6 0 0.287378 1.319441 -0.280040 7 1 0 0.373488 -2.374520 -0.402149 8 1 0 -1.444098 -1.195358 0.880320 9 1 0 -1.792739 -1.132740 -0.891565 10 1 0 -1.827176 1.172565 -0.799879 11 1 0 -1.478360 1.104811 0.971662 12 1 0 1.819880 -1.328091 1.304136 13 1 0 1.780548 1.300279 1.408783 14 1 0 0.301959 2.435351 -0.210932 15 6 0 0.697399 0.865741 -1.688838 16 1 0 -0.013556 1.293265 -2.443217 17 6 0 0.720245 -0.681526 -1.750395 18 1 0 0.021001 -1.068615 -2.536844 19 6 0 2.138093 -1.013088 -2.154613 20 6 0 2.104464 1.270009 -2.063534 21 8 0 2.656773 2.350738 -2.185469 22 8 0 2.721761 -2.063978 -2.361632 23 8 0 2.891049 0.149239 -2.345877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526372 0.000000 3 C 2.509838 1.536920 0.000000 4 C 2.837663 2.449661 1.502633 0.000000 5 C 2.449652 2.837596 2.392565 1.343921 0.000000 6 C 1.536877 2.509762 2.579344 2.392576 1.502669 7 H 3.494627 2.205458 1.118129 2.186669 3.354317 8 H 2.183311 1.119308 2.175041 2.730872 3.248271 9 H 2.185086 1.119250 2.182395 3.428936 3.854652 10 H 1.119261 2.185114 3.273382 3.854769 3.429009 11 H 1.119296 2.183339 3.266393 3.248402 2.730874 12 H 3.849223 3.286460 2.254298 1.093657 2.175221 13 H 3.286361 3.849086 3.444925 2.175228 1.093657 14 H 2.205444 3.494586 3.696992 3.354279 2.186617 15 C 2.463311 2.903740 2.520582 2.859021 2.468372 16 H 2.706281 3.306447 3.296790 3.879052 3.445275 17 C 2.903679 2.463229 1.535838 2.468441 2.859127 18 H 3.305973 2.705816 2.184055 3.445209 3.878965 19 C 4.276457 3.847024 2.546560 2.983815 3.460477 20 C 3.847098 4.276410 3.518328 3.460102 2.983606 21 O 4.631126 5.309541 4.658816 4.391277 3.653197 22 O 5.309590 4.631031 3.210660 3.653612 4.391833 23 O 4.673301 4.673220 3.523491 3.536345 3.536486 6 7 8 9 10 6 C 0.000000 7 H 3.696982 0.000000 8 H 3.266290 2.517691 0.000000 9 H 3.273230 2.544422 1.806944 0.000000 10 H 2.182462 4.193199 2.928630 2.307384 0.000000 11 H 2.175006 4.174020 2.302237 2.928665 1.806826 12 H 3.444938 2.469508 3.294054 4.232053 4.897058 13 H 2.254340 4.331679 4.111669 4.896893 4.232041 14 H 1.118143 4.814202 4.173918 4.193125 2.544544 15 C 1.535797 3.501397 3.928703 3.290951 2.694042 16 H 2.184166 4.215259 4.391536 3.385058 2.450376 17 C 2.520553 2.191857 3.445151 2.693747 3.290970 18 H 3.296503 2.527164 3.720159 2.449634 3.384626 19 C 3.518503 2.835218 4.698525 4.130502 4.726070 20 C 2.546586 4.363378 5.228441 4.725982 4.130873 21 O 3.210649 5.542715 6.228242 5.797151 4.838775 22 O 4.659053 3.074150 5.349686 4.838286 5.797164 23 O 3.523657 4.060241 5.568643 5.069158 5.069413 11 12 13 14 15 11 H 0.000000 12 H 4.111927 0.000000 13 H 3.293899 2.630746 0.000000 14 H 2.517618 4.331629 2.469431 0.000000 15 C 3.445191 3.876952 3.310181 2.191861 0.000000 16 H 3.720559 4.927032 4.249325 2.527253 1.121303 17 C 3.928671 3.310197 3.877139 3.501404 1.548660 18 H 4.391068 4.249284 4.927031 4.215042 2.217738 19 C 5.228559 3.487611 4.263485 4.363601 2.412996 20 C 4.698546 4.262899 3.487524 2.835345 1.511179 21 O 5.349685 5.139213 3.845762 3.074264 2.508187 22 O 6.228410 3.846138 5.140053 5.543006 3.624079 23 O 5.568745 4.080748 4.081125 4.060503 2.399412 16 17 18 19 20 16 H 0.000000 17 C 2.217716 0.000000 18 H 2.363988 1.121285 0.000000 19 C 3.167357 1.511165 2.152037 0.000000 20 C 2.151909 2.413008 3.167649 2.285160 0.000000 21 O 2.883633 3.624094 4.331597 3.403720 1.219791 22 O 4.331247 2.508157 2.883670 1.219793 3.403731 23 O 3.123300 2.399409 3.123590 1.398045 1.398055 21 22 23 21 O 0.000000 22 O 4.418708 0.000000 23 O 2.219733 2.219738 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354208 0.762890 -0.577864 2 6 0 -2.354043 -0.763482 -0.577510 3 6 0 -1.073752 -1.289716 0.090363 4 6 0 -0.993743 -0.671693 1.457679 5 6 0 -0.993952 0.672228 1.457395 6 6 0 -1.074048 1.289628 0.089764 7 1 0 -1.064477 -2.407131 0.129231 8 1 0 -3.241741 -1.151357 -0.016800 9 1 0 -2.416835 -1.154222 -1.624459 10 1 0 -2.417237 1.153163 -1.624984 11 1 0 -3.241979 1.150880 -0.017372 12 1 0 -0.947184 -1.314908 2.340964 13 1 0 -0.947766 1.315839 2.340412 14 1 0 -1.065014 2.407071 0.128273 15 6 0 0.102948 0.774252 -0.751509 16 1 0 0.027178 1.181775 -1.793385 17 6 0 0.103021 -0.774408 -0.751338 18 1 0 0.026830 -1.182213 -1.793054 19 6 0 1.453847 -1.142530 -0.182678 20 6 0 1.453651 1.142630 -0.182685 21 8 0 2.001617 2.209444 0.039871 22 8 0 2.001995 -2.209264 0.039824 23 8 0 2.205125 0.000110 0.107988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074022 0.8808507 0.6588420 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59076 -1.48407 -1.45152 -1.37193 -1.21484 Alpha occ. eigenvalues -- -1.21124 -1.18014 -0.97682 -0.89920 -0.86081 Alpha occ. eigenvalues -- -0.84861 -0.79905 -0.69272 -0.68467 -0.66531 Alpha occ. eigenvalues -- -0.64924 -0.62800 -0.60255 -0.58587 -0.56477 Alpha occ. eigenvalues -- -0.55563 -0.54856 -0.53323 -0.51257 -0.51240 Alpha occ. eigenvalues -- -0.51030 -0.48050 -0.46136 -0.45791 -0.44361 Alpha occ. eigenvalues -- -0.42681 -0.42466 -0.42098 -0.38708 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03642 0.05673 0.07829 Alpha virt. eigenvalues -- 0.09019 0.09331 0.09996 0.11506 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12457 0.12555 0.12975 0.13515 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14623 0.15557 0.15688 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16518 0.18180 0.18995 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155983 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.155987 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167236 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167239 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067328 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876662 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902584 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913101 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913099 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902590 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849077 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849072 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.876670 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.137594 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859786 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.137620 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859777 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.692919 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692923 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254965 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254973 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.245476 Mulliken charges: 1 1 C -0.155983 2 C -0.155987 3 C -0.067340 4 C -0.167236 5 C -0.167239 6 C -0.067328 7 H 0.123338 8 H 0.097416 9 H 0.086899 10 H 0.086901 11 H 0.097410 12 H 0.150923 13 H 0.150928 14 H 0.123330 15 C -0.137594 16 H 0.140214 17 C -0.137620 18 H 0.140223 19 C 0.307081 20 C 0.307077 21 O -0.254965 22 O -0.254973 23 O -0.245476 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028328 2 C 0.028329 3 C 0.055998 4 C -0.016314 5 C -0.016312 6 C 0.056002 15 C 0.002620 17 C 0.002603 19 C 0.307081 20 C 0.307077 21 O -0.254965 22 O -0.254973 23 O -0.245476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2975 Y= -0.0003 Z= -1.7629 Tot= 5.5831 N-N= 4.730985576186D+02 E-N=-8.478819285229D+02 KE=-4.736012513918D+01 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RAM1|ZDO|C10H10O3|JC6613|21-Oct-20 15|0||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.1232233748,0.761698471,-0.032815467|C,-1.10051 75748,-0.763301849,-0.09340012|C,0.3257609782,-1.2575845372,-0.3824275 376|C,1.2266565787,-0.6675498022,0.6655000688|C,1.2066320866,0.6751607 088,0.718903711|C,0.2873776703,1.3194405309,-0.2800396802|H,0.37348786 83,-2.3745202977,-0.4021490487|H,-1.4440981652,-1.195357761,0.88031972 69|H,-1.7927386807,-1.1327402396,-0.8915645951|H,-1.8271755686,1.17256 47142,-0.7998789212|H,-1.4783603696,1.1048108644,0.9716617335|H,1.8198 800615,-1.3280913225,1.3041358212|H,1.7805482552,1.3002786226,1.408783 4758|H,0.3019592175,2.435350745,-0.2109318053|C,0.6973987916,0.8657412 695,-1.6888381258|H,-0.0135563648,1.2932649665,-2.4432166135|C,0.72024 47537,-0.6815260545,-1.7503954443|H,0.0210013191,-1.0686151186,-2.5368 437881|C,2.1380933933,-1.0130881621,-2.1546132756|C,2.1044643579,1.270 0085299,-2.063533678|O,2.6567725512,2.3507381452,-2.1854685106|O,2.721 761054,-2.0639781966,-2.361632311|O,2.8910494114,0.149239163,-2.345876 8951||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1601708|RMSD=7.957e-009 |RMSF=1.252e-005|Dipole=-2.0654022,-0.060089,0.7452858|PG=C01 [X(C10H1 0O3)]||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 14:03:29 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM!.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1232233748,0.761698471,-0.032815467 C,0,-1.1005175748,-0.763301849,-0.09340012 C,0,0.3257609782,-1.2575845372,-0.3824275376 C,0,1.2266565787,-0.6675498022,0.6655000688 C,0,1.2066320866,0.6751607088,0.718903711 C,0,0.2873776703,1.3194405309,-0.2800396802 H,0,0.3734878683,-2.3745202977,-0.4021490487 H,0,-1.4440981652,-1.195357761,0.8803197269 H,0,-1.7927386807,-1.1327402396,-0.8915645951 H,0,-1.8271755686,1.1725647142,-0.7998789212 H,0,-1.4783603696,1.1048108644,0.9716617335 H,0,1.8198800615,-1.3280913225,1.3041358212 H,0,1.7805482552,1.3002786226,1.4087834758 H,0,0.3019592175,2.435350745,-0.2109318053 C,0,0.6973987916,0.8657412695,-1.6888381258 H,0,-0.0135563648,1.2932649665,-2.4432166135 C,0,0.7202447537,-0.6815260545,-1.7503954443 H,0,0.0210013191,-1.0686151186,-2.5368437881 C,0,2.1380933933,-1.0130881621,-2.1546132756 C,0,2.1044643579,1.2700085299,-2.063533678 O,0,2.6567725512,2.3507381452,-2.1854685106 O,0,2.721761054,-2.0639781966,-2.361632311 O,0,2.8910494114,0.149239163,-2.3458768951 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5264 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5369 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1193 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1193 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5369 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1193 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1193 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5026 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1181 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.5358 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3439 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0937 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5027 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0937 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.1181 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.5358 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1213 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5487 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.5112 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.1213 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.5112 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2198 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.398 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2198 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.3981 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.0318 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.4207 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.28 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.4999 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 108.925 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 107.6346 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.0345 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.2771 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 110.4191 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.9241 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 109.4925 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 107.6447 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.3946 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 111.3578 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 106.573 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 112.2691 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 108.6564 calculate D2E/DX2 analytically ! ! A18 A(7,3,17) 110.3653 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 114.2735 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 119.6886 calculate D2E/DX2 analytically ! ! A21 A(5,4,12) 126.0371 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 114.272 calculate D2E/DX2 analytically ! ! A23 A(4,5,13) 126.0377 calculate D2E/DX2 analytically ! ! A24 A(6,5,13) 119.6894 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.3944 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 111.3589 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 106.5822 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 112.2616 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 108.6523 calculate D2E/DX2 analytically ! ! A30 A(14,6,15) 110.3675 calculate D2E/DX2 analytically ! ! A31 A(6,15,16) 109.5864 calculate D2E/DX2 analytically ! ! A32 A(6,15,17) 109.606 calculate D2E/DX2 analytically ! ! A33 A(6,15,20) 113.3907 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.3179 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 108.7567 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 104.1042 calculate D2E/DX2 analytically ! ! A37 A(3,17,15) 109.6058 calculate D2E/DX2 analytically ! ! A38 A(3,17,18) 109.5762 calculate D2E/DX2 analytically ! ! A39 A(3,17,19) 113.3875 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.3207 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 104.1041 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 108.7685 calculate D2E/DX2 analytically ! ! A43 A(17,19,22) 133.1078 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 111.0695 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 115.8073 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 133.1099 calculate D2E/DX2 analytically ! ! A47 A(15,20,23) 111.0683 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 115.8063 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 109.6243 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 120.1809 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -120.9804 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 120.9885 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -118.8304 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 0.0083 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -120.1826 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -0.0015 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 118.8372 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -55.0582 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -178.3415 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,15) 61.236 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,5) -176.5977 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,14) 60.119 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,15) -60.3036 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,5) 65.9404 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,14) -57.3429 calculate D2E/DX2 analytically ! ! D18 D(11,1,6,15) -177.7654 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.057 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) 178.3492 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) -61.2374 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -65.9391 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,7) 57.353 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,17) 177.7665 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,4) 176.5915 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,7) -60.1163 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,17) 60.2972 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -57.6472 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) 122.0351 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,5) 179.6221 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,12) -0.6956 calculate D2E/DX2 analytically ! ! D32 D(17,3,4,5) 57.2667 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,12) -123.051 calculate D2E/DX2 analytically ! ! D34 D(2,3,17,15) 60.9664 calculate D2E/DX2 analytically ! ! D35 D(2,3,17,18) -61.4666 calculate D2E/DX2 analytically ! ! D36 D(2,3,17,19) 176.8081 calculate D2E/DX2 analytically ! ! D37 D(4,3,17,15) -54.4812 calculate D2E/DX2 analytically ! ! D38 D(4,3,17,18) -176.9142 calculate D2E/DX2 analytically ! ! D39 D(4,3,17,19) 61.3604 calculate D2E/DX2 analytically ! ! D40 D(7,3,17,15) -177.9838 calculate D2E/DX2 analytically ! ! D41 D(7,3,17,18) 59.5832 calculate D2E/DX2 analytically ! ! D42 D(7,3,17,19) -62.1422 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -0.0045 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,13) 179.6476 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,6) -179.6633 calculate D2E/DX2 analytically ! ! D46 D(12,4,5,13) -0.0112 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 57.6565 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,14) -179.6164 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,15) -57.2661 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) -122.0197 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,14) 0.7075 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,15) 123.0577 calculate D2E/DX2 analytically ! ! D53 D(1,6,15,16) 61.4872 calculate D2E/DX2 analytically ! ! D54 D(1,6,15,17) -60.9491 calculate D2E/DX2 analytically ! ! D55 D(1,6,15,20) -176.793 calculate D2E/DX2 analytically ! ! D56 D(5,6,15,16) 176.9374 calculate D2E/DX2 analytically ! ! D57 D(5,6,15,17) 54.5011 calculate D2E/DX2 analytically ! ! D58 D(5,6,15,20) -61.3427 calculate D2E/DX2 analytically ! ! D59 D(14,6,15,16) -59.5707 calculate D2E/DX2 analytically ! ! D60 D(14,6,15,17) 177.9929 calculate D2E/DX2 analytically ! ! D61 D(14,6,15,20) 62.1491 calculate D2E/DX2 analytically ! ! D62 D(6,15,17,3) -0.0142 calculate D2E/DX2 analytically ! ! D63 D(6,15,17,18) 121.3742 calculate D2E/DX2 analytically ! ! D64 D(6,15,17,19) -121.6133 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,3) -121.4137 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0253 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) 116.9872 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,3) 121.5889 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) -117.0227 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) -0.0102 calculate D2E/DX2 analytically ! ! D71 D(6,15,20,21) -61.4274 calculate D2E/DX2 analytically ! ! D72 D(6,15,20,23) 120.1036 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) 60.7549 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,23) -117.7141 calculate D2E/DX2 analytically ! ! D75 D(17,15,20,21) 179.5181 calculate D2E/DX2 analytically ! ! D76 D(17,15,20,23) 1.0491 calculate D2E/DX2 analytically ! ! D77 D(3,17,19,22) 61.4419 calculate D2E/DX2 analytically ! ! D78 D(3,17,19,23) -120.0839 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,22) -179.5056 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) -1.0314 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,22) -60.7337 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) 117.7405 calculate D2E/DX2 analytically ! ! D83 D(17,19,23,20) 1.7474 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) -179.4899 calculate D2E/DX2 analytically ! ! D85 D(15,20,23,19) -1.7545 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) 179.4869 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 -1.123223 0.761698 -0.032815 2 6 0 -1.100518 -0.763302 -0.093400 3 6 0 0.325761 -1.257585 -0.382428 4 6 0 1.226657 -0.667550 0.665500 5 6 0 1.206632 0.675161 0.718904 6 6 0 0.287378 1.319441 -0.280040 7 1 0 0.373488 -2.374520 -0.402149 8 1 0 -1.444098 -1.195358 0.880320 9 1 0 -1.792739 -1.132740 -0.891565 10 1 0 -1.827176 1.172565 -0.799879 11 1 0 -1.478360 1.104811 0.971662 12 1 0 1.819880 -1.328091 1.304136 13 1 0 1.780548 1.300279 1.408783 14 1 0 0.301959 2.435351 -0.210932 15 6 0 0.697399 0.865741 -1.688838 16 1 0 -0.013556 1.293265 -2.443217 17 6 0 0.720245 -0.681526 -1.750395 18 1 0 0.021001 -1.068615 -2.536844 19 6 0 2.138093 -1.013088 -2.154613 20 6 0 2.104464 1.270009 -2.063534 21 8 0 2.656773 2.350738 -2.185469 22 8 0 2.721761 -2.063978 -2.361632 23 8 0 2.891049 0.149239 -2.345877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526372 0.000000 3 C 2.509838 1.536920 0.000000 4 C 2.837663 2.449661 1.502633 0.000000 5 C 2.449652 2.837596 2.392565 1.343921 0.000000 6 C 1.536877 2.509762 2.579344 2.392576 1.502669 7 H 3.494627 2.205458 1.118129 2.186669 3.354317 8 H 2.183311 1.119308 2.175041 2.730872 3.248271 9 H 2.185086 1.119250 2.182395 3.428936 3.854652 10 H 1.119261 2.185114 3.273382 3.854769 3.429009 11 H 1.119296 2.183339 3.266393 3.248402 2.730874 12 H 3.849223 3.286460 2.254298 1.093657 2.175221 13 H 3.286361 3.849086 3.444925 2.175228 1.093657 14 H 2.205444 3.494586 3.696992 3.354279 2.186617 15 C 2.463311 2.903740 2.520582 2.859021 2.468372 16 H 2.706281 3.306447 3.296790 3.879052 3.445275 17 C 2.903679 2.463229 1.535838 2.468441 2.859127 18 H 3.305973 2.705816 2.184055 3.445209 3.878965 19 C 4.276457 3.847024 2.546560 2.983815 3.460477 20 C 3.847098 4.276410 3.518328 3.460102 2.983606 21 O 4.631126 5.309541 4.658816 4.391277 3.653197 22 O 5.309590 4.631031 3.210660 3.653612 4.391833 23 O 4.673301 4.673220 3.523491 3.536345 3.536486 6 7 8 9 10 6 C 0.000000 7 H 3.696982 0.000000 8 H 3.266290 2.517691 0.000000 9 H 3.273230 2.544422 1.806944 0.000000 10 H 2.182462 4.193199 2.928630 2.307384 0.000000 11 H 2.175006 4.174020 2.302237 2.928665 1.806826 12 H 3.444938 2.469508 3.294054 4.232053 4.897058 13 H 2.254340 4.331679 4.111669 4.896893 4.232041 14 H 1.118143 4.814202 4.173918 4.193125 2.544544 15 C 1.535797 3.501397 3.928703 3.290951 2.694042 16 H 2.184166 4.215259 4.391536 3.385058 2.450376 17 C 2.520553 2.191857 3.445151 2.693747 3.290970 18 H 3.296503 2.527164 3.720159 2.449634 3.384626 19 C 3.518503 2.835218 4.698525 4.130502 4.726070 20 C 2.546586 4.363378 5.228441 4.725982 4.130873 21 O 3.210649 5.542715 6.228242 5.797151 4.838775 22 O 4.659053 3.074150 5.349686 4.838286 5.797164 23 O 3.523657 4.060241 5.568643 5.069158 5.069413 11 12 13 14 15 11 H 0.000000 12 H 4.111927 0.000000 13 H 3.293899 2.630746 0.000000 14 H 2.517618 4.331629 2.469431 0.000000 15 C 3.445191 3.876952 3.310181 2.191861 0.000000 16 H 3.720559 4.927032 4.249325 2.527253 1.121303 17 C 3.928671 3.310197 3.877139 3.501404 1.548660 18 H 4.391068 4.249284 4.927031 4.215042 2.217738 19 C 5.228559 3.487611 4.263485 4.363601 2.412996 20 C 4.698546 4.262899 3.487524 2.835345 1.511179 21 O 5.349685 5.139213 3.845762 3.074264 2.508187 22 O 6.228410 3.846138 5.140053 5.543006 3.624079 23 O 5.568745 4.080748 4.081125 4.060503 2.399412 16 17 18 19 20 16 H 0.000000 17 C 2.217716 0.000000 18 H 2.363988 1.121285 0.000000 19 C 3.167357 1.511165 2.152037 0.000000 20 C 2.151909 2.413008 3.167649 2.285160 0.000000 21 O 2.883633 3.624094 4.331597 3.403720 1.219791 22 O 4.331247 2.508157 2.883670 1.219793 3.403731 23 O 3.123300 2.399409 3.123590 1.398045 1.398055 21 22 23 21 O 0.000000 22 O 4.418708 0.000000 23 O 2.219733 2.219738 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354208 0.762890 -0.577864 2 6 0 -2.354043 -0.763482 -0.577510 3 6 0 -1.073752 -1.289716 0.090363 4 6 0 -0.993743 -0.671693 1.457679 5 6 0 -0.993952 0.672228 1.457395 6 6 0 -1.074048 1.289628 0.089764 7 1 0 -1.064477 -2.407131 0.129231 8 1 0 -3.241741 -1.151357 -0.016800 9 1 0 -2.416835 -1.154222 -1.624459 10 1 0 -2.417237 1.153163 -1.624984 11 1 0 -3.241979 1.150880 -0.017372 12 1 0 -0.947184 -1.314908 2.340964 13 1 0 -0.947766 1.315839 2.340412 14 1 0 -1.065014 2.407071 0.128273 15 6 0 0.102948 0.774252 -0.751509 16 1 0 0.027178 1.181775 -1.793385 17 6 0 0.103021 -0.774408 -0.751338 18 1 0 0.026830 -1.182213 -1.793054 19 6 0 1.453847 -1.142530 -0.182678 20 6 0 1.453651 1.142630 -0.182685 21 8 0 2.001617 2.209444 0.039871 22 8 0 2.001995 -2.209264 0.039824 23 8 0 2.205125 0.000110 0.107988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074022 0.8808507 0.6588420 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0985576186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\product_endo_optfreq_AM!.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.160170819497 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=1.70D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=3.07D-03 Max=2.68D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.07D-04 Max=4.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.91D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=3.45D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.22D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.02D-07 Max=5.95D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=8.90D-08 Max=5.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.14D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.25D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.99 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59076 -1.48407 -1.45152 -1.37193 -1.21484 Alpha occ. eigenvalues -- -1.21124 -1.18014 -0.97682 -0.89920 -0.86081 Alpha occ. eigenvalues -- -0.84861 -0.79905 -0.69272 -0.68467 -0.66531 Alpha occ. eigenvalues -- -0.64924 -0.62800 -0.60255 -0.58587 -0.56477 Alpha occ. eigenvalues -- -0.55563 -0.54856 -0.53323 -0.51257 -0.51240 Alpha occ. eigenvalues -- -0.51030 -0.48050 -0.46136 -0.45791 -0.44361 Alpha occ. eigenvalues -- -0.42681 -0.42466 -0.42098 -0.38708 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03642 0.05673 0.07829 Alpha virt. eigenvalues -- 0.09019 0.09331 0.09996 0.11506 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12457 0.12555 0.12975 0.13515 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14623 0.15557 0.15688 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16518 0.18180 0.18995 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155983 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.155987 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167236 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167239 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067328 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876662 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902584 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913101 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913099 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902590 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849077 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849072 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.876670 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.137594 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859786 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.137620 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859777 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.692919 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692923 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254965 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254973 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.245476 Mulliken charges: 1 1 C -0.155983 2 C -0.155987 3 C -0.067340 4 C -0.167236 5 C -0.167239 6 C -0.067328 7 H 0.123338 8 H 0.097416 9 H 0.086899 10 H 0.086901 11 H 0.097410 12 H 0.150923 13 H 0.150928 14 H 0.123330 15 C -0.137594 16 H 0.140214 17 C -0.137620 18 H 0.140223 19 C 0.307081 20 C 0.307077 21 O -0.254965 22 O -0.254973 23 O -0.245476 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028328 2 C 0.028329 3 C 0.055998 4 C -0.016314 5 C -0.016312 6 C 0.056002 15 C 0.002620 17 C 0.002603 19 C 0.307081 20 C 0.307077 21 O -0.254965 22 O -0.254973 23 O -0.245476 APT charges: 1 1 C -0.049215 2 C -0.049199 3 C 0.035383 4 C -0.149932 5 C -0.149925 6 C 0.035384 7 H 0.066094 8 H 0.041458 9 H 0.030814 10 H 0.030825 11 H 0.041458 12 H 0.134483 13 H 0.134486 14 H 0.066087 15 C -0.161930 16 H 0.089717 17 C -0.161982 18 H 0.089732 19 C 1.132588 20 C 1.132566 21 O -0.714812 22 O -0.714823 23 O -0.909246 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.023068 2 C 0.023074 3 C 0.101477 4 C -0.015449 5 C -0.015439 6 C 0.101472 15 C -0.072213 17 C -0.072250 19 C 1.132588 20 C 1.132566 21 O -0.714812 22 O -0.714823 23 O -0.909246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2975 Y= -0.0003 Z= -1.7629 Tot= 5.5831 N-N= 4.730985576186D+02 E-N=-8.478819285250D+02 KE=-4.736012513955D+01 Exact polarizability: 74.673 -0.005 110.203 6.207 -0.002 64.091 Approx polarizability: 49.484 -0.005 94.301 5.573 -0.002 45.025 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 --- -0.2296 -0.1449 -0.0034 1.4721 1.8523 2.1115 Low frequencies --- 72.2994 148.2270 167.4342 Diagonal vibrational polarizability: 11.6172749 15.0854288 7.0961536 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 -- 72.2994 148.2270 167.4342 Red. masses -- 5.1667 9.0490 7.6012 Frc consts -- 0.0159 0.1171 0.1256 IR Inten -- 0.1402 4.9442 0.9052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.12 0.01 0.00 -0.06 -0.03 0.00 0.07 2 6 0.00 -0.07 0.12 0.01 0.00 -0.06 -0.03 0.00 0.07 3 6 0.04 0.04 0.13 -0.05 0.00 0.07 0.04 0.00 -0.08 4 6 0.04 0.18 0.07 -0.22 0.00 0.08 0.24 0.00 -0.09 5 6 -0.04 0.18 -0.07 -0.22 0.00 0.08 0.24 0.00 -0.09 6 6 -0.04 0.04 -0.13 -0.05 0.00 0.07 0.04 0.00 -0.08 7 1 0.07 0.04 0.25 -0.05 0.00 0.08 0.04 0.00 -0.09 8 1 0.03 0.02 0.23 -0.04 0.00 -0.16 0.04 0.00 0.18 9 1 -0.06 -0.24 0.18 0.13 0.00 -0.07 -0.15 0.00 0.08 10 1 0.06 -0.24 -0.18 0.13 0.00 -0.07 -0.15 0.00 0.08 11 1 -0.03 0.02 -0.23 -0.04 0.00 -0.16 0.04 0.00 0.18 12 1 0.07 0.28 0.13 -0.35 0.00 0.09 0.39 0.00 -0.09 13 1 -0.07 0.28 -0.13 -0.35 0.00 0.09 0.39 0.00 -0.09 14 1 -0.07 0.04 -0.25 -0.05 0.00 0.08 0.04 0.00 -0.09 15 6 0.02 -0.02 -0.02 0.00 0.00 0.15 0.00 0.00 -0.15 16 1 0.12 -0.05 -0.04 0.00 -0.02 0.13 0.03 0.03 -0.13 17 6 -0.02 -0.02 0.02 0.00 0.00 0.15 0.00 0.00 -0.15 18 1 -0.12 -0.05 0.04 0.00 0.02 0.13 0.03 -0.03 -0.13 19 6 0.02 -0.04 -0.09 0.04 0.00 0.05 -0.07 0.00 0.04 20 6 -0.02 -0.04 0.09 0.04 0.00 0.05 -0.07 0.00 0.04 21 8 -0.07 -0.05 0.25 0.21 0.00 -0.35 -0.04 0.01 -0.08 22 8 0.07 -0.05 -0.25 0.21 0.00 -0.35 -0.04 -0.01 -0.08 23 8 0.00 -0.05 0.00 -0.05 0.00 0.26 -0.23 0.00 0.46 4 5 6 A A A Frequencies -- 196.1980 252.6213 340.6489 Red. masses -- 3.8680 2.0172 5.4305 Frc consts -- 0.0877 0.0758 0.3713 IR Inten -- 1.2731 1.3254 11.8004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 0.10 -0.09 -0.07 0.12 -0.19 0.00 0.10 2 6 0.01 0.13 -0.10 0.09 -0.07 -0.12 -0.19 0.00 0.10 3 6 -0.09 0.01 0.02 0.04 0.02 0.03 -0.07 0.00 -0.10 4 6 -0.08 0.03 0.01 0.00 0.08 0.01 -0.04 0.00 -0.10 5 6 0.08 0.03 -0.01 0.00 0.08 -0.01 -0.04 0.00 -0.10 6 6 0.09 0.01 -0.02 -0.04 0.02 -0.03 -0.07 0.00 -0.10 7 1 -0.22 0.01 0.05 0.09 0.02 0.09 -0.09 0.00 -0.13 8 1 -0.08 0.04 -0.31 0.02 -0.29 -0.39 -0.07 0.01 0.31 9 1 0.19 0.28 -0.17 0.37 0.10 -0.21 -0.42 -0.01 0.13 10 1 -0.19 0.28 0.17 -0.37 0.10 0.21 -0.42 0.01 0.13 11 1 0.08 0.04 0.31 -0.02 -0.29 0.39 -0.07 -0.01 0.31 12 1 -0.17 0.04 0.02 0.00 0.10 0.02 -0.03 0.00 -0.10 13 1 0.17 0.04 -0.02 0.00 0.10 -0.02 -0.03 0.00 -0.10 14 1 0.22 0.01 -0.05 -0.09 0.02 -0.09 -0.09 0.00 -0.13 15 6 -0.01 -0.13 -0.07 -0.01 0.03 0.00 -0.01 0.02 -0.03 16 1 -0.04 -0.23 -0.10 0.00 0.03 0.00 0.05 0.00 -0.04 17 6 0.01 -0.13 0.07 0.01 0.03 0.00 -0.01 -0.02 -0.03 18 1 0.04 -0.23 0.10 0.00 0.03 0.00 0.05 0.00 -0.04 19 6 0.05 -0.05 0.04 0.00 0.00 -0.01 0.02 -0.01 0.01 20 6 -0.05 -0.05 -0.04 0.00 0.00 0.01 0.02 0.01 0.01 21 8 -0.20 0.01 0.04 0.07 -0.03 0.01 0.26 -0.13 0.09 22 8 0.20 0.01 -0.04 -0.07 -0.03 -0.01 0.26 0.13 0.09 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.03 7 8 9 A A A Frequencies -- 382.6902 404.2856 451.4035 Red. masses -- 3.8259 2.7594 5.0100 Frc consts -- 0.3301 0.2657 0.6015 IR Inten -- 0.0031 2.4180 12.7177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.11 -0.01 -0.01 0.00 0.12 0.15 0.01 0.02 2 6 0.06 0.11 0.01 -0.01 0.00 0.12 0.15 -0.01 0.02 3 6 0.09 0.05 -0.04 0.09 0.00 -0.05 0.11 0.00 0.08 4 6 0.23 0.04 -0.04 -0.13 0.00 -0.03 -0.09 0.00 0.09 5 6 -0.23 0.04 0.04 -0.13 0.00 -0.03 -0.09 0.00 0.09 6 6 -0.09 0.05 0.04 0.09 0.00 -0.05 0.11 0.00 0.08 7 1 0.00 0.05 -0.03 0.15 0.00 -0.08 0.17 0.00 0.12 8 1 0.10 0.06 0.04 0.11 0.01 0.33 0.11 -0.01 -0.05 9 1 0.05 0.11 0.01 -0.23 -0.02 0.15 0.22 0.01 0.01 10 1 -0.05 0.11 -0.01 -0.23 0.02 0.15 0.22 -0.01 0.01 11 1 -0.10 0.06 -0.04 0.11 -0.01 0.33 0.11 0.01 -0.05 12 1 0.57 0.01 -0.08 -0.44 0.00 -0.02 -0.39 0.00 0.10 13 1 -0.57 0.01 0.08 -0.44 0.00 -0.02 -0.39 0.00 0.10 14 1 0.00 0.05 0.03 0.15 0.00 -0.08 0.17 0.00 0.12 15 6 -0.06 -0.03 0.08 0.08 -0.02 -0.06 -0.05 0.01 -0.15 16 1 -0.06 0.04 0.10 0.09 0.01 -0.05 -0.22 0.03 -0.13 17 6 0.06 -0.03 -0.08 0.08 0.02 -0.06 -0.05 -0.01 -0.15 18 1 0.06 0.04 -0.10 0.09 -0.01 -0.05 -0.22 -0.03 -0.13 19 6 0.05 -0.08 -0.05 0.06 0.01 -0.02 -0.07 -0.01 -0.17 20 6 -0.05 -0.08 0.05 0.06 -0.01 -0.02 -0.07 0.01 -0.17 21 8 -0.08 -0.05 -0.07 -0.08 0.06 -0.02 0.07 -0.11 0.08 22 8 0.08 -0.05 0.07 -0.08 -0.06 -0.02 0.07 0.11 0.08 23 8 0.00 -0.06 0.00 0.08 0.00 0.05 -0.21 0.00 0.03 10 11 12 A A A Frequencies -- 505.6891 590.8122 618.1229 Red. masses -- 4.2049 3.6156 5.5544 Frc consts -- 0.6335 0.7436 1.2504 IR Inten -- 5.0458 9.3299 1.7243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.01 -0.05 0.00 -0.02 0.13 -0.14 0.07 2 6 0.03 0.07 0.01 0.05 0.00 0.02 -0.13 -0.14 -0.07 3 6 -0.02 -0.05 0.06 0.11 0.07 -0.09 -0.10 0.05 -0.10 4 6 0.14 -0.09 0.05 -0.08 0.04 -0.06 0.09 0.09 -0.11 5 6 -0.14 -0.09 -0.05 0.08 0.04 0.06 -0.09 0.09 0.11 6 6 0.02 -0.05 -0.06 -0.11 0.07 0.09 0.10 0.05 0.10 7 1 -0.13 -0.05 0.00 0.17 0.06 -0.11 0.02 0.05 -0.02 8 1 -0.02 0.07 -0.08 0.18 -0.01 0.22 -0.15 -0.13 -0.10 9 1 0.14 0.09 0.00 -0.13 -0.05 0.06 -0.17 -0.10 -0.09 10 1 -0.14 0.09 0.00 0.13 -0.05 -0.06 0.17 -0.10 0.09 11 1 0.02 0.07 0.08 -0.18 -0.01 -0.22 0.15 -0.13 0.10 12 1 0.44 -0.04 0.07 -0.32 -0.04 -0.10 0.38 0.00 -0.18 13 1 -0.44 -0.04 -0.07 0.32 -0.04 0.10 -0.38 0.00 0.18 14 1 0.13 -0.05 0.00 -0.17 0.06 0.11 -0.02 0.04 0.02 15 6 -0.01 -0.06 -0.12 -0.13 0.05 -0.04 0.07 0.09 -0.01 16 1 -0.13 -0.24 -0.18 -0.35 0.01 -0.04 -0.11 0.12 0.01 17 6 0.01 -0.06 0.12 0.13 0.05 0.04 -0.07 0.09 0.01 18 1 0.13 -0.24 0.18 0.35 0.01 0.04 0.11 0.12 -0.01 19 6 -0.01 0.09 0.18 0.09 -0.02 0.17 -0.18 -0.05 0.21 20 6 0.01 0.09 -0.18 -0.09 -0.02 -0.17 0.18 -0.05 -0.21 21 8 0.11 -0.02 0.11 -0.01 -0.12 0.04 -0.09 0.03 0.04 22 8 -0.11 -0.02 -0.11 0.01 -0.12 -0.04 0.09 0.03 -0.04 23 8 0.00 0.10 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 13 14 15 A A A Frequencies -- 653.3355 665.1937 692.3157 Red. masses -- 7.0333 5.4300 12.2452 Frc consts -- 1.7688 1.4156 3.4580 IR Inten -- 8.8499 1.8827 2.0645 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.02 0.07 -0.11 0.07 -0.07 -0.07 -0.01 -0.03 2 6 0.17 -0.02 0.07 0.11 0.07 0.07 -0.07 0.01 -0.03 3 6 0.09 -0.21 -0.04 0.07 0.03 0.11 -0.03 0.09 0.00 4 6 0.01 0.00 -0.16 -0.01 -0.16 0.15 -0.01 0.00 0.05 5 6 0.01 0.01 -0.16 0.01 -0.16 -0.15 -0.01 0.00 0.05 6 6 0.09 0.21 -0.04 -0.07 0.03 -0.11 -0.03 -0.09 0.00 7 1 0.11 -0.21 -0.03 0.18 0.02 -0.13 -0.11 0.08 0.00 8 1 0.19 0.08 0.18 0.08 0.01 -0.03 -0.04 -0.01 0.01 9 1 0.00 0.02 0.07 0.29 0.03 0.06 -0.09 -0.03 -0.01 10 1 0.00 -0.02 0.07 -0.29 0.03 -0.06 -0.09 0.03 -0.01 11 1 0.19 -0.08 0.18 -0.08 0.01 0.03 -0.04 0.01 0.01 12 1 -0.23 0.11 -0.06 -0.11 -0.07 0.22 0.12 -0.05 0.00 13 1 -0.23 -0.11 -0.06 0.11 -0.07 -0.22 0.12 0.05 0.00 14 1 0.11 0.21 -0.03 -0.18 0.02 0.13 -0.11 -0.08 0.00 15 6 -0.03 0.04 0.08 0.05 0.22 -0.07 0.11 0.06 0.05 16 1 0.17 -0.08 0.02 0.12 0.28 -0.05 -0.09 -0.12 -0.01 17 6 -0.03 -0.04 0.08 -0.05 0.22 0.07 0.11 -0.06 0.05 18 1 0.17 0.08 0.02 -0.12 0.28 0.05 -0.09 0.12 -0.01 19 6 -0.18 -0.08 0.23 -0.13 -0.09 0.07 0.10 -0.37 -0.13 20 6 -0.18 0.08 0.23 0.13 -0.09 -0.07 0.10 0.37 -0.13 21 8 0.04 0.03 -0.05 -0.11 0.01 -0.02 0.11 0.39 0.08 22 8 0.04 -0.03 -0.05 0.11 0.01 0.02 0.11 -0.39 0.08 23 8 -0.18 0.00 -0.20 0.00 -0.14 0.00 -0.34 0.00 -0.06 16 17 18 A A A Frequencies -- 733.3561 810.9291 817.9028 Red. masses -- 5.5321 4.9574 1.2889 Frc consts -- 1.7530 1.9208 0.5080 IR Inten -- 9.3969 4.5576 5.4233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.04 0.15 -0.06 0.04 -0.05 0.00 0.07 2 6 -0.05 0.02 -0.04 -0.15 -0.06 -0.04 -0.05 0.00 0.07 3 6 0.05 0.27 -0.03 -0.11 0.06 0.03 -0.01 -0.02 0.00 4 6 0.04 0.01 0.15 0.00 -0.05 0.05 0.04 0.00 -0.03 5 6 0.04 -0.01 0.15 0.00 -0.05 -0.05 0.04 0.00 -0.03 6 6 0.05 -0.27 -0.03 0.11 0.06 -0.03 -0.01 0.02 0.00 7 1 0.09 0.26 -0.04 0.01 0.06 -0.10 -0.01 -0.02 -0.02 8 1 0.02 -0.06 0.01 -0.27 0.01 -0.19 -0.16 -0.27 -0.33 9 1 -0.02 -0.06 -0.01 -0.06 -0.04 -0.06 0.33 0.27 -0.08 10 1 -0.02 0.06 -0.01 0.06 -0.04 0.06 0.33 -0.27 -0.08 11 1 0.02 0.06 0.01 0.27 0.01 0.19 -0.16 0.27 -0.33 12 1 -0.28 -0.19 0.02 0.37 -0.02 0.05 -0.28 0.03 0.01 13 1 -0.28 0.19 0.02 -0.37 -0.02 -0.05 -0.28 -0.03 0.01 14 1 0.09 -0.26 -0.04 -0.01 0.06 0.10 -0.01 0.02 -0.02 15 6 0.06 -0.03 -0.14 -0.03 0.16 -0.15 0.00 0.01 -0.02 16 1 0.25 0.18 -0.06 0.07 0.16 -0.16 0.03 0.02 -0.02 17 6 0.06 0.03 -0.14 0.03 0.16 0.15 0.00 -0.01 -0.02 18 1 0.25 -0.18 -0.06 -0.07 0.16 0.16 0.03 -0.02 -0.02 19 6 -0.12 -0.01 0.22 0.21 -0.02 -0.09 0.01 -0.01 0.01 20 6 -0.12 0.01 0.22 -0.21 -0.02 0.09 0.01 0.01 0.01 21 8 0.02 -0.01 -0.05 -0.02 -0.12 -0.05 0.01 0.02 0.00 22 8 0.02 0.01 -0.05 0.02 -0.12 0.05 0.01 -0.02 0.00 23 8 -0.03 0.00 -0.12 0.00 0.07 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.2411 962.9586 968.8850 Red. masses -- 1.5187 2.7953 1.7008 Frc consts -- 0.6653 1.5272 0.9407 IR Inten -- 48.6684 6.6872 0.5133 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.06 -0.01 -0.01 0.02 -0.07 0.00 0.05 2 6 0.02 -0.01 0.06 -0.01 0.01 0.02 0.07 0.00 -0.05 3 6 0.01 0.00 0.00 0.06 0.09 -0.07 0.02 0.02 -0.02 4 6 -0.12 0.00 0.00 0.00 0.00 -0.01 -0.11 0.00 -0.02 5 6 -0.12 0.00 0.00 0.00 0.00 -0.01 0.11 0.00 0.02 6 6 0.01 0.00 0.00 0.06 -0.09 -0.07 -0.02 0.02 0.02 7 1 0.11 0.00 -0.02 0.22 0.08 -0.29 0.01 0.01 -0.01 8 1 -0.02 -0.13 -0.10 0.09 -0.25 -0.02 0.26 -0.07 0.23 9 1 0.15 0.15 -0.02 0.05 0.18 -0.05 -0.20 0.00 -0.02 10 1 0.15 -0.15 -0.02 0.05 -0.18 -0.05 0.20 0.00 0.02 11 1 -0.02 0.13 -0.10 0.09 0.25 -0.02 -0.26 -0.07 -0.23 12 1 0.62 0.00 -0.04 0.05 -0.13 -0.11 0.47 -0.07 -0.10 13 1 0.62 0.00 -0.04 0.05 0.13 -0.11 -0.47 -0.07 0.10 14 1 0.11 0.00 -0.02 0.22 -0.08 -0.29 -0.01 0.01 0.01 15 6 0.02 -0.01 -0.06 0.04 -0.09 0.18 0.01 -0.01 -0.08 16 1 0.06 0.06 -0.03 0.01 -0.37 0.05 0.10 -0.18 -0.14 17 6 0.02 0.01 -0.06 0.04 0.09 0.18 -0.01 -0.01 0.08 18 1 0.06 -0.06 -0.03 0.01 0.37 0.05 -0.10 -0.18 0.14 19 6 -0.01 0.00 0.03 -0.03 0.02 -0.07 -0.02 0.00 -0.04 20 6 -0.01 0.00 0.03 -0.03 -0.02 -0.07 0.02 0.00 0.04 21 8 0.01 0.01 -0.01 -0.03 -0.06 0.00 0.01 0.03 0.00 22 8 0.01 -0.01 -0.01 -0.03 0.06 0.00 -0.01 0.03 0.00 23 8 0.00 0.00 -0.01 -0.10 0.00 -0.02 0.00 -0.04 0.00 22 23 24 A A A Frequencies -- 997.3143 1016.8807 1030.3017 Red. masses -- 1.9242 2.2158 2.7105 Frc consts -- 1.1276 1.3500 1.6952 IR Inten -- 1.7145 0.1340 0.0303 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.01 -0.03 -0.09 0.03 -0.04 0.12 2 6 -0.01 0.02 0.01 -0.01 -0.03 0.09 -0.03 -0.04 -0.12 3 6 0.00 -0.09 0.01 -0.01 0.17 0.01 0.01 0.12 -0.01 4 6 -0.12 0.02 0.05 -0.07 -0.05 0.01 0.04 -0.06 0.18 5 6 0.12 0.02 -0.05 0.07 -0.05 -0.01 -0.04 -0.06 -0.18 6 6 0.00 -0.09 -0.01 0.01 0.17 -0.01 -0.01 0.12 0.01 7 1 0.06 -0.08 0.03 -0.04 0.15 -0.02 -0.04 0.12 -0.03 8 1 -0.08 0.11 -0.05 -0.14 -0.09 -0.17 0.16 -0.12 0.15 9 1 0.01 0.07 -0.01 0.38 -0.21 0.11 -0.42 0.03 -0.11 10 1 -0.01 0.07 0.01 -0.38 -0.21 -0.11 0.42 0.04 0.11 11 1 0.08 0.11 0.05 0.14 -0.09 0.17 -0.16 -0.12 -0.15 12 1 0.46 0.21 0.16 0.23 -0.25 -0.14 -0.07 0.15 0.33 13 1 -0.46 0.21 -0.16 -0.23 -0.25 0.14 0.07 0.15 -0.33 14 1 -0.06 -0.08 -0.03 0.04 0.15 0.02 0.04 0.12 0.03 15 6 -0.02 0.01 0.10 -0.01 -0.06 0.08 -0.02 -0.05 0.08 16 1 -0.13 0.28 0.20 -0.04 -0.17 0.03 -0.06 -0.08 0.06 17 6 0.02 0.01 -0.10 0.01 -0.06 -0.08 0.01 -0.05 -0.08 18 1 0.13 0.28 -0.20 0.04 -0.17 -0.03 0.06 -0.08 -0.06 19 6 0.01 0.00 0.05 0.00 0.00 0.01 -0.01 0.00 0.02 20 6 -0.01 0.00 -0.05 0.00 0.00 -0.01 0.01 0.00 -0.02 21 8 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.01 22 8 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 23 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1036.8179 1095.1232 1101.6975 Red. masses -- 1.7484 1.6853 1.8557 Frc consts -- 1.1074 1.1908 1.3271 IR Inten -- 0.4562 6.6432 9.5973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.12 -0.05 0.07 0.00 -0.02 -0.05 0.03 -0.01 2 6 -0.09 -0.12 -0.05 -0.07 0.00 0.02 -0.05 -0.03 -0.01 3 6 0.05 -0.04 0.03 0.04 -0.01 -0.02 0.02 0.00 0.02 4 6 0.01 0.01 -0.01 -0.01 0.01 0.02 0.00 0.01 -0.02 5 6 0.01 -0.01 -0.01 0.01 0.01 -0.02 0.00 -0.01 -0.02 6 6 0.05 0.04 0.03 -0.04 -0.01 0.02 0.02 0.00 0.02 7 1 0.59 -0.03 0.19 0.29 -0.01 -0.13 -0.08 0.01 0.35 8 1 -0.08 -0.10 -0.05 -0.19 0.10 -0.14 0.02 -0.13 0.01 9 1 -0.06 -0.18 -0.02 0.04 0.08 -0.02 -0.04 -0.02 -0.01 10 1 -0.06 0.18 -0.02 -0.04 0.08 0.02 -0.04 0.02 -0.01 11 1 -0.08 0.10 -0.05 0.19 0.10 0.14 0.02 0.13 0.01 12 1 0.03 0.11 0.07 0.02 0.12 0.10 0.02 0.09 0.04 13 1 0.03 -0.11 0.07 -0.02 0.12 -0.10 0.02 -0.09 0.04 14 1 0.59 0.03 0.19 -0.29 -0.01 0.13 -0.08 -0.01 0.35 15 6 -0.02 -0.05 -0.01 -0.07 0.00 -0.04 0.10 0.09 0.04 16 1 -0.09 -0.07 -0.01 -0.44 -0.28 -0.10 0.41 0.35 0.13 17 6 -0.02 0.05 -0.01 0.07 0.00 0.04 0.10 -0.09 0.04 18 1 -0.09 0.07 -0.01 0.43 -0.28 0.10 0.41 -0.35 0.13 19 6 0.00 -0.01 0.02 -0.03 0.02 -0.05 0.01 0.03 -0.04 20 6 0.00 0.01 0.02 0.03 0.02 0.05 0.01 -0.03 -0.04 21 8 0.01 0.01 0.00 0.01 0.05 0.00 -0.03 -0.04 -0.01 22 8 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.03 0.04 -0.01 23 8 0.01 0.00 0.00 0.00 -0.12 0.00 -0.09 0.00 -0.03 28 29 30 A A A Frequencies -- 1117.5791 1121.3736 1126.4747 Red. masses -- 1.2564 1.7463 1.1934 Frc consts -- 0.9246 1.2938 0.8922 IR Inten -- 0.0261 0.9095 2.2008 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.02 -0.03 0.00 -0.02 -0.01 -0.01 0.04 2 6 -0.05 0.02 -0.02 -0.03 0.00 -0.02 -0.01 0.01 0.04 3 6 0.06 0.01 0.02 -0.01 -0.11 -0.02 -0.02 0.03 0.02 4 6 -0.01 -0.01 -0.01 0.01 -0.02 0.13 -0.01 0.00 -0.04 5 6 0.01 -0.01 0.01 0.01 0.02 0.13 -0.01 0.00 -0.04 6 6 -0.06 0.01 -0.02 -0.01 0.11 -0.02 -0.02 -0.03 0.02 7 1 0.51 0.02 0.17 -0.02 -0.11 -0.33 0.05 0.02 -0.13 8 1 -0.09 0.08 -0.05 -0.07 0.05 -0.05 -0.25 0.36 -0.11 9 1 -0.09 0.17 -0.06 -0.13 0.07 -0.05 0.28 -0.36 0.16 10 1 0.09 0.17 0.06 -0.13 -0.08 -0.05 0.28 0.36 0.16 11 1 0.09 0.08 0.05 -0.07 -0.05 -0.05 -0.25 -0.36 -0.11 12 1 0.01 -0.11 -0.08 0.01 0.08 0.21 0.00 0.12 0.04 13 1 -0.01 -0.11 0.08 0.01 -0.08 0.21 0.00 -0.12 0.04 14 1 -0.51 0.02 -0.17 -0.02 0.11 -0.33 0.05 -0.02 -0.13 15 6 0.03 -0.02 0.02 0.04 -0.01 -0.03 0.04 -0.03 0.01 16 1 0.33 -0.13 -0.05 0.41 -0.25 -0.16 0.13 -0.02 0.00 17 6 -0.03 -0.02 -0.02 0.04 0.01 -0.03 0.04 0.03 0.01 18 1 -0.33 -0.12 0.04 0.42 0.25 -0.16 0.13 0.02 0.00 19 6 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 20 6 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 21 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 22 8 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 23 8 0.00 0.03 0.00 -0.02 0.00 -0.01 -0.03 0.00 -0.01 31 32 33 A A A Frequencies -- 1152.1778 1156.6992 1161.9505 Red. masses -- 1.0642 1.2273 1.1227 Frc consts -- 0.8324 0.9674 0.8930 IR Inten -- 0.5019 2.7941 1.2837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.02 0.00 0.08 0.01 0.02 0.01 2 6 -0.01 0.03 -0.02 0.02 0.00 -0.08 0.01 -0.02 0.01 3 6 0.02 0.01 0.02 0.00 0.01 0.03 -0.02 -0.03 -0.01 4 6 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.01 -0.02 0.03 5 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 0.02 0.03 6 6 0.02 -0.01 0.02 0.00 0.01 -0.03 -0.02 0.03 -0.01 7 1 0.03 0.00 -0.34 -0.02 0.02 0.44 0.21 -0.04 -0.25 8 1 0.07 -0.07 0.04 -0.08 0.37 0.02 -0.06 0.08 -0.03 9 1 -0.06 0.07 -0.03 -0.03 -0.28 0.05 0.00 -0.01 0.00 10 1 -0.06 -0.07 -0.03 0.03 -0.28 -0.05 0.00 0.01 0.00 11 1 0.07 0.07 0.04 0.08 0.37 -0.02 -0.06 -0.08 -0.03 12 1 0.01 0.38 0.27 -0.01 -0.16 -0.10 -0.04 -0.37 -0.22 13 1 0.01 -0.38 0.27 0.01 -0.16 0.10 -0.04 0.37 -0.22 14 1 0.03 0.00 -0.34 0.02 0.02 -0.44 0.21 0.04 -0.25 15 6 0.00 -0.02 0.01 -0.03 0.01 0.00 -0.03 0.00 0.01 16 1 -0.17 0.32 0.15 -0.18 0.08 0.04 0.06 0.40 0.16 17 6 0.00 0.02 0.01 0.03 0.01 0.00 -0.03 0.00 0.01 18 1 -0.17 -0.32 0.15 0.18 0.08 -0.04 0.06 -0.40 0.16 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 23 8 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1179.1491 1211.9060 1237.7460 Red. masses -- 1.1202 1.3341 1.6523 Frc consts -- 0.9177 1.1544 1.4914 IR Inten -- 1.4234 0.4728 0.1558 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.05 0.05 -0.05 0.01 -0.05 -0.06 -0.01 2 6 -0.03 0.00 0.05 0.05 0.05 0.01 -0.05 0.06 -0.01 3 6 -0.01 0.00 0.02 -0.06 0.03 -0.01 0.06 -0.04 0.01 4 6 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 5 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 6 6 0.01 0.00 -0.02 -0.06 -0.03 -0.01 0.06 0.04 0.01 7 1 -0.07 0.02 0.40 0.30 0.04 0.26 0.06 -0.03 0.02 8 1 0.09 -0.31 0.03 -0.08 0.26 -0.03 -0.25 0.30 -0.17 9 1 -0.09 0.35 -0.08 -0.19 0.37 -0.09 -0.17 0.20 -0.06 10 1 0.09 0.35 0.08 -0.19 -0.37 -0.09 -0.17 -0.20 -0.06 11 1 -0.09 -0.31 -0.03 -0.08 -0.26 -0.03 -0.25 -0.30 -0.17 12 1 0.00 -0.15 -0.09 -0.04 0.13 0.07 0.03 -0.12 -0.07 13 1 0.00 -0.15 0.09 -0.04 -0.13 0.07 0.03 0.12 -0.07 14 1 0.07 0.02 -0.40 0.30 -0.04 0.26 0.06 0.03 0.02 15 6 -0.01 0.01 -0.01 -0.02 -0.06 0.00 0.10 0.07 0.00 16 1 -0.21 0.11 0.04 0.20 0.05 0.03 -0.44 -0.05 0.00 17 6 0.01 0.01 0.01 -0.02 0.06 0.00 0.10 -0.07 0.00 18 1 0.21 0.11 -0.04 0.20 -0.05 0.03 -0.44 0.05 0.00 19 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.02 0.03 20 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.02 0.03 21 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.01 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.01 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.02 37 38 39 A A A Frequencies -- 1253.8572 1284.5881 1296.9098 Red. masses -- 2.1303 1.4942 3.3661 Frc consts -- 1.9733 1.4527 3.3358 IR Inten -- 93.2462 25.8806 233.3720 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.01 -0.01 0.00 0.01 -0.06 0.02 -0.02 2 6 -0.07 -0.01 -0.01 0.01 0.00 -0.01 0.06 0.02 0.02 3 6 0.12 0.01 0.01 -0.04 0.02 0.01 -0.15 0.00 -0.05 4 6 -0.02 0.00 -0.01 0.01 0.02 0.03 0.02 -0.04 -0.04 5 6 0.02 0.00 0.01 -0.01 0.02 -0.03 -0.02 -0.04 0.04 6 6 -0.12 0.01 -0.01 0.04 0.02 -0.01 0.15 0.00 0.05 7 1 -0.43 0.00 -0.02 0.32 0.01 -0.22 0.29 0.01 0.25 8 1 -0.14 0.04 -0.11 0.04 -0.02 0.03 0.15 -0.13 0.08 9 1 -0.06 0.04 -0.03 0.00 -0.03 0.01 0.10 -0.10 0.06 10 1 0.06 0.04 0.03 0.00 -0.03 -0.01 -0.10 -0.10 -0.06 11 1 0.14 0.04 0.11 -0.04 -0.02 -0.03 -0.15 -0.12 -0.08 12 1 0.02 -0.02 -0.02 -0.02 -0.17 -0.11 -0.02 0.30 0.21 13 1 -0.02 -0.02 0.02 0.02 -0.17 0.11 0.02 0.29 -0.21 14 1 0.43 0.00 0.02 -0.32 0.01 0.22 -0.28 0.01 -0.25 15 6 -0.09 -0.02 -0.02 0.00 -0.10 -0.07 0.01 0.03 0.06 16 1 0.44 0.19 0.02 -0.05 0.50 0.18 0.19 -0.15 -0.04 17 6 0.09 -0.02 0.02 0.00 -0.10 0.07 -0.01 0.03 -0.06 18 1 -0.44 0.19 -0.02 0.05 0.50 -0.18 -0.19 -0.15 0.04 19 6 0.03 0.06 0.04 0.02 0.02 0.00 0.13 0.12 0.06 20 6 -0.03 0.06 -0.04 -0.02 0.02 0.00 -0.13 0.12 -0.06 21 8 0.01 0.03 0.01 0.01 0.02 0.00 -0.01 0.01 0.00 22 8 -0.01 0.03 -0.01 -0.01 0.02 0.00 0.01 0.01 0.00 23 8 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.22 0.00 40 41 42 A A A Frequencies -- 1301.3728 1314.8024 1323.7228 Red. masses -- 5.2728 1.8450 3.8219 Frc consts -- 5.2613 1.8792 3.9457 IR Inten -- 8.1061 28.9972 0.8246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.23 -0.06 -0.03 -0.02 0.02 0.01 -0.02 0.02 2 6 -0.13 0.23 -0.06 0.03 -0.02 -0.02 0.01 0.02 0.02 3 6 0.26 -0.04 0.05 -0.04 -0.04 0.10 0.02 0.07 -0.11 4 6 -0.03 0.00 -0.02 0.01 0.06 0.05 0.00 0.01 0.03 5 6 -0.03 0.00 -0.02 -0.01 0.06 -0.05 0.00 -0.01 0.03 6 6 0.26 0.04 0.05 0.04 -0.04 -0.10 0.02 -0.07 -0.11 7 1 -0.18 -0.02 0.13 -0.05 -0.05 -0.32 0.46 0.06 -0.14 8 1 -0.03 0.10 -0.01 0.01 0.08 0.03 -0.04 0.11 0.00 9 1 0.08 0.00 0.01 -0.15 0.14 -0.06 0.17 -0.04 0.03 10 1 0.08 0.00 0.01 0.15 0.14 0.06 0.17 0.04 0.03 11 1 -0.04 -0.10 -0.01 -0.01 0.08 -0.03 -0.04 -0.11 0.00 12 1 0.13 -0.11 -0.11 -0.02 -0.40 -0.29 0.03 0.19 0.16 13 1 0.13 0.12 -0.11 0.02 -0.39 0.29 0.03 -0.19 0.16 14 1 -0.18 0.02 0.13 0.05 -0.05 0.32 0.46 -0.06 -0.14 15 6 -0.19 -0.06 0.02 0.00 0.05 0.09 -0.12 0.29 0.06 16 1 0.43 0.10 0.03 -0.09 -0.23 -0.03 0.10 -0.12 -0.11 17 6 -0.19 0.06 0.02 0.00 0.05 -0.09 -0.12 -0.29 0.06 18 1 0.43 -0.10 0.03 0.09 -0.23 0.03 0.10 0.12 -0.11 19 6 0.02 -0.01 -0.01 0.04 0.04 0.02 -0.03 -0.01 -0.03 20 6 0.01 0.01 -0.01 -0.04 0.04 -0.02 -0.03 0.01 -0.03 21 8 0.02 0.03 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 22 8 0.02 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 23 8 0.02 0.00 0.01 0.00 -0.06 0.00 0.08 0.00 0.04 43 44 45 A A A Frequencies -- 1357.6920 1373.0984 1380.0147 Red. masses -- 2.2191 4.4194 2.0178 Frc consts -- 2.4101 4.9093 2.2641 IR Inten -- 1.6521 59.7839 8.3945 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.15 0.04 0.10 0.05 0.06 0.09 0.10 0.06 2 6 0.03 -0.15 0.04 -0.10 0.05 -0.06 -0.09 0.10 -0.06 3 6 0.10 0.03 -0.11 0.16 -0.01 -0.02 -0.01 -0.03 0.11 4 6 -0.01 0.01 0.04 -0.01 0.01 0.02 0.00 -0.01 -0.05 5 6 -0.01 -0.01 0.04 0.01 0.01 -0.02 0.00 -0.01 0.05 6 6 0.10 -0.03 -0.11 -0.16 -0.01 0.02 0.01 -0.03 -0.11 7 1 -0.38 0.02 0.09 -0.15 -0.02 -0.02 0.09 -0.03 -0.07 8 1 -0.30 0.22 -0.26 0.12 -0.14 0.12 0.20 -0.47 0.01 9 1 -0.18 0.07 -0.03 0.23 -0.22 0.04 0.00 -0.40 0.13 10 1 -0.18 -0.07 -0.03 -0.23 -0.22 -0.04 0.00 -0.40 -0.13 11 1 -0.30 -0.22 -0.26 -0.12 -0.14 -0.12 -0.20 -0.47 -0.01 12 1 0.04 0.11 0.11 0.01 -0.04 -0.03 0.00 0.02 -0.02 13 1 0.04 -0.11 0.11 -0.01 -0.04 0.03 0.00 0.02 0.02 14 1 -0.38 -0.02 0.09 0.15 -0.02 0.02 -0.09 -0.03 0.07 15 6 -0.06 -0.04 0.03 0.30 -0.01 -0.01 -0.08 0.01 0.03 16 1 -0.05 0.13 0.08 -0.41 0.01 0.05 0.00 -0.02 0.00 17 6 -0.06 0.04 0.03 -0.30 -0.01 0.01 0.08 0.01 -0.03 18 1 -0.05 -0.13 0.08 0.41 0.01 -0.05 0.00 -0.02 0.00 19 6 0.00 0.00 0.00 0.11 0.07 0.02 -0.03 -0.02 0.00 20 6 0.00 0.01 0.00 -0.11 0.07 -0.02 0.03 -0.02 0.00 21 8 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 22 8 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 23 8 0.01 0.00 0.01 0.00 -0.07 0.00 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 1402.9190 1405.8482 1416.5788 Red. masses -- 1.2808 2.4204 1.3330 Frc consts -- 1.4852 2.8184 1.5761 IR Inten -- 0.9767 27.9911 21.0135 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.04 0.03 0.07 -0.01 -0.04 0.08 -0.03 2 6 -0.06 -0.04 -0.04 0.03 -0.07 -0.01 -0.04 -0.08 -0.03 3 6 -0.01 0.02 0.05 0.03 0.06 0.18 0.01 0.02 0.04 4 6 0.00 -0.02 -0.04 -0.01 0.01 -0.09 0.00 0.00 -0.02 5 6 0.00 -0.02 0.04 -0.01 -0.01 -0.09 0.00 0.00 -0.02 6 6 0.01 0.02 -0.05 0.03 -0.06 0.17 0.01 -0.02 0.04 7 1 0.00 0.02 -0.06 -0.06 0.04 -0.32 -0.06 0.01 -0.09 8 1 0.16 0.19 0.43 -0.12 0.01 -0.17 0.07 0.31 0.37 9 1 0.40 0.22 -0.13 -0.40 0.14 -0.05 0.32 0.32 -0.17 10 1 -0.40 0.22 0.13 -0.40 -0.14 -0.05 0.32 -0.32 -0.17 11 1 -0.16 0.19 -0.43 -0.12 -0.01 -0.18 0.07 -0.31 0.37 12 1 0.00 0.08 0.04 0.00 -0.06 -0.14 0.00 -0.01 -0.02 13 1 0.00 0.08 -0.04 0.00 0.06 -0.14 0.00 0.01 -0.02 14 1 0.00 0.02 0.06 -0.06 -0.04 -0.32 -0.06 -0.01 -0.09 15 6 -0.03 0.00 0.01 0.00 0.05 0.00 -0.02 0.01 -0.01 16 1 -0.01 0.02 0.01 0.26 -0.09 -0.07 0.01 -0.05 -0.03 17 6 0.03 0.00 -0.01 0.00 -0.05 0.00 -0.02 -0.01 -0.01 18 1 0.01 0.02 -0.01 0.26 0.09 -0.07 0.01 0.05 -0.03 19 6 -0.01 0.00 0.00 -0.07 -0.05 -0.03 0.04 0.03 0.02 20 6 0.01 0.00 0.00 -0.07 0.05 -0.03 0.04 -0.03 0.02 21 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.07 0.00 0.03 -0.03 0.00 -0.01 49 50 51 A A A Frequencies -- 1419.6795 1428.4975 1814.3536 Red. masses -- 4.6611 2.5557 8.3953 Frc consts -- 5.5350 3.0727 16.2829 IR Inten -- 120.8619 11.3870 0.0516 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.02 -0.06 -0.03 -0.01 -0.01 -0.01 0.00 2 6 0.05 0.00 0.02 0.06 -0.03 0.01 -0.01 0.01 0.00 3 6 -0.01 0.05 0.06 0.02 0.07 0.15 0.00 -0.05 -0.01 4 6 0.00 0.01 -0.04 -0.01 -0.08 -0.16 0.00 0.57 0.06 5 6 0.00 -0.01 -0.04 0.01 -0.08 0.16 0.00 -0.57 0.06 6 6 -0.01 -0.05 0.06 -0.02 0.07 -0.15 0.00 0.05 -0.01 7 1 0.06 0.03 -0.15 -0.02 0.05 -0.17 -0.01 -0.01 -0.22 8 1 -0.08 -0.17 -0.28 -0.13 0.06 -0.19 0.00 -0.01 0.01 9 1 -0.36 -0.11 0.07 -0.39 0.14 -0.02 0.02 -0.01 0.00 10 1 -0.36 0.11 0.07 0.39 0.14 0.02 0.02 0.01 0.00 11 1 -0.08 0.17 -0.28 0.13 0.06 0.19 0.00 0.01 0.01 12 1 0.00 0.01 -0.04 0.01 0.30 0.13 -0.02 0.13 -0.31 13 1 0.00 -0.01 -0.04 -0.01 0.30 -0.13 -0.02 -0.13 -0.31 14 1 0.06 -0.03 -0.15 0.02 0.05 0.17 -0.01 0.01 -0.22 15 6 -0.11 0.05 -0.03 0.05 -0.02 0.01 0.01 -0.01 0.00 16 1 0.00 -0.21 -0.11 -0.22 0.10 0.07 -0.02 0.01 0.01 17 6 -0.11 -0.05 -0.03 -0.05 -0.02 -0.01 0.01 0.01 0.00 18 1 0.00 0.21 -0.11 0.22 0.10 -0.07 -0.02 -0.01 0.01 19 6 0.26 0.16 0.11 0.01 0.01 0.00 0.00 0.00 0.00 20 6 0.26 -0.16 0.11 -0.01 0.01 0.00 0.00 0.00 0.00 21 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.21 0.00 -0.08 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2096.2553 2173.3347 3027.3901 Red. masses -- 13.1937 13.0429 1.0902 Frc consts -- 34.1590 36.2975 5.8872 IR Inten -- 546.0677 105.1215 0.2564 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 -0.03 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.05 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.40 -0.17 0.23 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.18 0.47 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.18 -0.47 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.40 -0.17 -0.23 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.04 -0.02 0.06 0.00 0.02 0.00 0.00 0.00 16 1 -0.01 0.01 0.04 0.00 -0.02 -0.01 0.00 0.00 0.01 17 6 0.04 -0.04 0.02 0.06 0.00 0.02 0.00 0.00 0.00 18 1 0.01 0.01 -0.04 0.00 0.02 -0.01 0.00 0.00 -0.01 19 6 -0.31 0.48 -0.13 -0.27 0.53 -0.11 0.00 0.00 0.00 20 6 0.31 0.48 0.13 -0.27 -0.53 -0.11 0.00 0.00 0.00 21 8 -0.18 -0.34 -0.07 0.16 0.32 0.07 0.00 0.00 0.00 22 8 0.18 -0.34 0.07 0.16 -0.32 0.07 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.0499 3053.8627 3061.7364 Red. masses -- 1.0976 1.0723 1.0727 Frc consts -- 6.0158 5.8921 5.9247 IR Inten -- 5.5970 8.8497 49.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 8 1 -0.39 -0.18 0.23 0.00 0.00 0.00 -0.01 -0.01 0.01 9 1 0.05 0.19 0.47 0.00 0.00 -0.01 0.00 0.01 0.02 10 1 0.05 -0.19 0.47 0.00 0.00 0.01 0.00 -0.01 0.02 11 1 -0.39 0.18 0.23 0.00 0.00 0.00 -0.01 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.02 -0.05 16 1 0.00 0.01 -0.03 0.05 -0.25 0.66 0.05 -0.25 0.65 17 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 -0.02 -0.05 18 1 0.00 -0.01 -0.03 -0.05 -0.25 -0.65 0.05 0.26 0.66 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3085.3013 3086.5015 3105.9834 Red. masses -- 1.0737 1.0746 1.0473 Frc consts -- 6.0220 6.0317 5.9529 IR Inten -- 35.3644 0.2285 5.2338 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 -0.03 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 3 6 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.01 0.00 7 1 0.00 0.68 -0.02 0.00 0.73 -0.03 0.00 0.06 0.00 8 1 -0.01 0.00 0.01 -0.03 -0.02 0.02 0.40 0.17 -0.27 9 1 0.00 -0.01 -0.01 0.00 -0.02 -0.04 0.01 0.16 0.46 10 1 0.00 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.16 0.45 11 1 0.01 -0.01 -0.01 -0.03 0.02 0.02 0.39 -0.17 -0.26 12 1 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 13 1 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 0.00 0.01 14 1 0.00 0.73 0.03 0.00 -0.67 -0.02 0.00 -0.06 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.02 0.00 -0.01 0.04 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 0.01 0.00 0.01 0.04 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3108.7499 3220.3199 3232.5293 Red. masses -- 1.0510 1.0779 1.0913 Frc consts -- 5.9844 6.5860 6.7185 IR Inten -- 2.1010 48.9664 40.2323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 5 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 8 1 -0.39 -0.16 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.16 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.16 0.47 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.40 -0.17 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.03 -0.42 0.57 0.03 -0.42 0.57 13 1 0.00 0.00 0.00 -0.03 -0.42 -0.57 0.03 0.42 0.57 14 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1380.402432048.861702739.26234 X 0.99996 0.00001 0.00867 Y -0.00001 1.00000 0.00000 Z -0.00867 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06275 0.04227 0.03162 Rotational constants (GHZ): 1.30740 0.88085 0.65884 Zero-point vibrational energy 503129.5 (Joules/Mol) 120.25085 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.02 213.27 240.90 282.28 363.47 (Kelvin) 490.12 550.61 581.68 649.47 727.57 850.05 889.34 940.00 957.06 996.09 1055.13 1166.74 1176.78 1240.57 1385.48 1394.01 1434.91 1463.06 1482.37 1491.75 1575.64 1585.09 1607.95 1613.40 1620.74 1657.72 1664.23 1671.79 1696.53 1743.66 1780.84 1804.02 1848.23 1865.96 1872.38 1891.70 1904.54 1953.41 1975.58 1985.53 2018.49 2022.70 2038.14 2042.60 2055.29 2610.45 3016.04 3126.94 4355.73 4388.34 4393.82 4405.15 4439.05 4440.78 4468.81 4472.79 4633.32 4650.88 Zero-point correction= 0.191632 (Hartree/Particle) Thermal correction to Energy= 0.200630 Thermal correction to Enthalpy= 0.201574 Thermal correction to Gibbs Free Energy= 0.157008 Sum of electronic and zero-point Energies= 0.031461 Sum of electronic and thermal Energies= 0.040459 Sum of electronic and thermal Enthalpies= 0.041403 Sum of electronic and thermal Free Energies= -0.003163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.897 36.462 93.798 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.428 Vibrational 124.120 30.500 21.932 Vibration 1 0.598 1.967 4.090 Vibration 2 0.618 1.905 2.695 Vibration 3 0.624 1.883 2.464 Vibration 4 0.636 1.845 2.168 Vibration 5 0.664 1.758 1.712 Vibration 6 0.720 1.594 1.209 Vibration 7 0.752 1.507 1.029 Vibration 8 0.769 1.461 0.947 Vibration 9 0.810 1.358 0.792 Vibration 10 0.861 1.237 0.644 Vibration 11 0.948 1.051 0.466 Vibration 12 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.604796D-72 -72.218391 -166.288990 Total V=0 0.843307D+16 15.925986 36.670937 Vib (Bot) 0.649937D-86 -86.187129 -198.453199 Vib (Bot) 1 0.285172D+01 0.455107 1.047922 Vib (Bot) 2 0.136866D+01 0.136295 0.313831 Vib (Bot) 3 0.120461D+01 0.080848 0.186159 Vib (Bot) 4 0.101776D+01 0.007646 0.017605 Vib (Bot) 5 0.771623D+00 -0.112595 -0.259260 Vib (Bot) 6 0.544869D+00 -0.263708 -0.607211 Vib (Bot) 7 0.471569D+00 -0.326455 -0.751690 Vib (Bot) 8 0.439480D+00 -0.357061 -0.822163 Vib (Bot) 9 0.379465D+00 -0.420828 -0.968993 Vib (Bot) 10 0.323364D+00 -0.490309 -1.128978 Vib (Bot) 11 0.255122D+00 -0.593253 -1.366015 Vib (Bot) 12 0.237057D+00 -0.625147 -1.439455 Vib (V=0) 0.906249D+02 1.957248 4.506729 Vib (V=0) 1 0.339522D+01 0.530868 1.222369 Vib (V=0) 2 0.195713D+01 0.291620 0.671479 Vib (V=0) 3 0.180426D+01 0.256299 0.590151 Vib (V=0) 4 0.163395D+01 0.213238 0.490999 Vib (V=0) 5 0.141946D+01 0.152122 0.350275 Vib (V=0) 6 0.123951D+01 0.093252 0.214720 Vib (V=0) 7 0.118730D+01 0.074559 0.171679 Vib (V=0) 8 0.116569D+01 0.066583 0.153313 Vib (V=0) 9 0.112769D+01 0.052189 0.120171 Vib (V=0) 10 0.109545D+01 0.039594 0.091168 Vib (V=0) 11 0.106133D+01 0.025849 0.059519 Vib (V=0) 12 0.105335D+01 0.022573 0.051975 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.996374D+06 5.998422 13.811878 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000144 -0.000006579 0.000004097 2 6 0.000013084 -0.000002944 0.000018458 3 6 -0.000014806 0.000012539 -0.000044677 4 6 0.000003205 -0.000003148 0.000007440 5 6 -0.000012890 0.000001617 0.000004170 6 6 0.000019540 0.000020793 -0.000014773 7 1 -0.000000923 0.000002601 0.000004620 8 1 0.000005773 0.000005530 -0.000020544 9 1 0.000002226 -0.000003371 -0.000002115 10 1 0.000017545 -0.000001253 -0.000010159 11 1 0.000009225 -0.000007140 -0.000005517 12 1 -0.000001489 0.000000067 0.000005189 13 1 0.000002717 -0.000000602 -0.000002532 14 1 -0.000006056 -0.000007476 -0.000003720 15 6 -0.000016346 -0.000012200 0.000010200 16 1 -0.000014811 -0.000003176 0.000014296 17 6 -0.000011487 0.000007676 0.000043939 18 1 -0.000005462 0.000002123 -0.000005861 19 6 -0.000015076 -0.000021871 0.000004924 20 6 -0.000014321 0.000010735 0.000007003 21 8 0.000006162 -0.000006930 -0.000002006 22 8 0.000007604 0.000009404 -0.000002877 23 8 0.000026729 0.000003604 -0.000009556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044677 RMS 0.000012522 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033460 RMS 0.000007141 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 --- 0.00245 0.00500 0.00722 0.01097 0.01465 Eigenvalues --- 0.01527 0.01990 0.02486 0.02507 0.02954 Eigenvalues --- 0.03193 0.03654 0.03755 0.03902 0.04130 Eigenvalues --- 0.04173 0.04208 0.04526 0.04550 0.04678 Eigenvalues --- 0.04983 0.05324 0.06819 0.07188 0.07340 Eigenvalues --- 0.08080 0.08258 0.08354 0.09004 0.10304 Eigenvalues --- 0.10559 0.10988 0.11317 0.14125 0.17308 Eigenvalues --- 0.17355 0.19594 0.21746 0.27668 0.29972 Eigenvalues --- 0.29992 0.31602 0.32028 0.32113 0.32392 Eigenvalues --- 0.32469 0.33245 0.33618 0.34939 0.35686 Eigenvalues --- 0.36063 0.36483 0.37444 0.37814 0.39327 Eigenvalues --- 0.40682 0.42218 0.42232 0.52375 0.57464 Eigenvalues --- 0.70232 1.18744 1.19675 Angle between quadratic step and forces= 66.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017969 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88443 -0.00001 0.00000 -0.00001 -0.00001 2.88441 R2 2.90428 -0.00002 0.00000 0.00004 0.00004 2.90432 R3 2.11510 0.00000 0.00000 0.00000 0.00000 2.11509 R4 2.11516 -0.00001 0.00000 -0.00004 -0.00004 2.11512 R5 2.90436 -0.00003 0.00000 -0.00004 -0.00004 2.90432 R6 2.11519 -0.00002 0.00000 -0.00007 -0.00007 2.11512 R7 2.11508 0.00000 0.00000 0.00002 0.00002 2.11509 R8 2.83956 0.00001 0.00000 0.00004 0.00004 2.83960 R9 2.11296 0.00000 0.00000 0.00000 0.00000 2.11296 R10 2.90231 -0.00003 0.00000 -0.00012 -0.00012 2.90219 R11 2.53964 0.00001 0.00000 0.00001 0.00001 2.53965 R12 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 R13 2.83963 0.00000 0.00000 -0.00003 -0.00003 2.83960 R14 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 R15 2.11298 -0.00001 0.00000 -0.00003 -0.00003 2.11296 R16 2.90224 -0.00003 0.00000 -0.00005 -0.00005 2.90219 R17 2.11896 0.00000 0.00000 0.00001 0.00001 2.11896 R18 2.92654 -0.00001 0.00000 -0.00003 -0.00003 2.92651 R19 2.85571 0.00001 0.00000 -0.00002 -0.00002 2.85570 R20 2.11892 0.00001 0.00000 0.00004 0.00004 2.11896 R21 2.85569 0.00001 0.00000 0.00001 0.00001 2.85570 R22 2.30507 0.00000 0.00000 -0.00001 -0.00001 2.30507 R23 2.64192 0.00001 0.00000 0.00004 0.00004 2.64196 R24 2.30507 0.00000 0.00000 0.00000 0.00000 2.30507 R25 2.64194 0.00001 0.00000 0.00002 0.00002 2.64196 A1 1.92042 0.00001 0.00000 0.00004 0.00004 1.92045 A2 1.92721 0.00000 0.00000 -0.00002 -0.00002 1.92718 A3 1.92475 0.00000 0.00000 -0.00001 -0.00001 1.92474 A4 1.91113 -0.00001 0.00000 -0.00017 -0.00017 1.91096 A5 1.90110 0.00000 0.00000 0.00001 0.00001 1.90111 A6 1.87858 0.00001 0.00000 0.00016 0.00016 1.87873 A7 1.92046 0.00000 0.00000 -0.00001 -0.00001 1.92045 A8 1.92470 0.00000 0.00000 0.00004 0.00004 1.92474 A9 1.92718 0.00000 0.00000 0.00001 0.00001 1.92718 A10 1.90108 0.00000 0.00000 0.00003 0.00003 1.90111 A11 1.91100 -0.00001 0.00000 -0.00004 -0.00004 1.91096 A12 1.87875 0.00000 0.00000 -0.00002 -0.00002 1.87873 A13 1.87439 0.00000 0.00000 -0.00004 -0.00004 1.87435 A14 1.94356 0.00000 0.00000 -0.00001 -0.00001 1.94356 A15 1.86005 -0.00001 0.00000 -0.00002 -0.00002 1.86003 A16 1.95947 0.00000 0.00000 -0.00005 -0.00005 1.95941 A17 1.89641 0.00001 0.00000 0.00005 0.00005 1.89646 A18 1.92624 0.00000 0.00000 0.00007 0.00007 1.92631 A19 1.99445 0.00000 0.00000 0.00000 0.00000 1.99444 A20 2.08896 0.00000 0.00000 0.00002 0.00002 2.08897 A21 2.19976 0.00000 0.00000 -0.00001 -0.00001 2.19975 A22 1.99442 0.00000 0.00000 0.00002 0.00002 1.99444 A23 2.19977 0.00000 0.00000 -0.00002 -0.00002 2.19975 A24 2.08897 0.00000 0.00000 0.00000 0.00000 2.08897 A25 1.87439 0.00000 0.00000 -0.00003 -0.00003 1.87435 A26 1.94358 0.00000 0.00000 -0.00002 -0.00002 1.94356 A27 1.86021 -0.00002 0.00000 -0.00018 -0.00018 1.86003 A28 1.95933 0.00000 0.00000 0.00008 0.00008 1.95941 A29 1.89634 0.00001 0.00000 0.00012 0.00012 1.89646 A30 1.92628 0.00000 0.00000 0.00003 0.00003 1.92631 A31 1.91264 -0.00001 0.00000 -0.00017 -0.00017 1.91247 A32 1.91299 0.00001 0.00000 0.00002 0.00002 1.91301 A33 1.97904 0.00000 0.00000 0.00003 0.00003 1.97907 A34 1.94286 0.00000 0.00000 -0.00004 -0.00004 1.94283 A35 1.89816 0.00001 0.00000 0.00015 0.00015 1.89831 A36 1.81696 0.00000 0.00000 0.00001 0.00001 1.81697 A37 1.91298 0.00000 0.00000 0.00003 0.00003 1.91301 A38 1.91246 0.00000 0.00000 0.00001 0.00001 1.91247 A39 1.97898 0.00000 0.00000 0.00009 0.00009 1.97907 A40 1.94291 0.00000 0.00000 -0.00009 -0.00009 1.94283 A41 1.81696 0.00000 0.00000 0.00001 0.00001 1.81697 A42 1.89837 0.00000 0.00000 -0.00006 -0.00006 1.89831 A43 2.32317 0.00001 0.00000 0.00008 0.00008 2.32325 A44 1.93853 0.00000 0.00000 -0.00001 -0.00001 1.93851 A45 2.02122 -0.00002 0.00000 -0.00007 -0.00007 2.02115 A46 2.32321 0.00001 0.00000 0.00005 0.00005 2.32325 A47 1.93851 0.00001 0.00000 0.00001 0.00001 1.93851 A48 2.02120 -0.00001 0.00000 -0.00005 -0.00005 2.02115 A49 1.91330 -0.00001 0.00000 -0.00002 -0.00002 1.91329 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.09755 0.00000 0.00000 0.00006 0.00006 2.09761 D3 -2.11151 0.00000 0.00000 0.00006 0.00006 -2.11145 D4 2.11165 -0.00001 0.00000 -0.00020 -0.00020 2.11145 D5 -2.07398 -0.00001 0.00000 -0.00015 -0.00015 -2.07413 D6 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D7 -2.09758 0.00000 0.00000 -0.00003 -0.00003 -2.09761 D8 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D9 2.07410 0.00000 0.00000 0.00003 0.00003 2.07413 D10 -0.96095 0.00000 0.00000 0.00000 0.00000 -0.96094 D11 -3.11265 0.00000 0.00000 -0.00006 -0.00006 -3.11270 D12 1.06877 0.00000 0.00000 0.00004 0.00004 1.06880 D13 -3.08221 0.00000 0.00000 0.00012 0.00012 -3.08209 D14 1.04927 0.00000 0.00000 0.00006 0.00006 1.04933 D15 -1.05250 0.00000 0.00000 0.00015 0.00015 -1.05235 D16 1.15088 0.00000 0.00000 0.00002 0.00002 1.15090 D17 -1.00082 0.00000 0.00000 -0.00004 -0.00004 -1.00086 D18 -3.10259 0.00000 0.00000 0.00005 0.00005 -3.10254 D19 0.96093 0.00000 0.00000 0.00002 0.00002 0.96094 D20 3.11278 0.00000 0.00000 -0.00008 -0.00008 3.11270 D21 -1.06879 0.00000 0.00000 -0.00001 -0.00001 -1.06880 D22 -1.15085 0.00000 0.00000 -0.00004 -0.00004 -1.15090 D23 1.00100 0.00000 0.00000 -0.00014 -0.00014 1.00086 D24 3.10261 0.00000 0.00000 -0.00007 -0.00007 3.10254 D25 3.08210 0.00000 0.00000 -0.00001 -0.00001 3.08209 D26 -1.04923 0.00000 0.00000 -0.00010 -0.00010 -1.04933 D27 1.05238 0.00000 0.00000 -0.00004 -0.00004 1.05235 D28 -1.00613 0.00000 0.00000 -0.00009 -0.00009 -1.00622 D29 2.12992 0.00000 0.00000 -0.00016 -0.00016 2.12975 D30 3.13500 0.00000 0.00000 -0.00002 -0.00002 3.13497 D31 -0.01214 0.00000 0.00000 -0.00010 -0.00010 -0.01224 D32 0.99949 -0.00001 0.00000 -0.00010 -0.00010 0.99939 D33 -2.14764 -0.00001 0.00000 -0.00018 -0.00018 -2.14783 D34 1.06406 0.00000 0.00000 -0.00012 -0.00012 1.06394 D35 -1.07279 0.00001 0.00000 -0.00004 -0.00004 -1.07283 D36 3.08588 0.00001 0.00000 -0.00003 -0.00003 3.08585 D37 -0.95088 0.00000 0.00000 -0.00009 -0.00009 -0.95097 D38 -3.08774 0.00000 0.00000 -0.00001 -0.00001 -3.08775 D39 1.07094 0.00001 0.00000 -0.00001 -0.00001 1.07094 D40 -3.10640 0.00000 0.00000 -0.00010 -0.00010 -3.10650 D41 1.03992 0.00000 0.00000 -0.00002 -0.00002 1.03990 D42 -1.08459 0.00000 0.00000 -0.00001 -0.00001 -1.08460 D43 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D44 3.13544 0.00000 0.00000 0.00011 0.00011 3.13556 D45 -3.13572 0.00000 0.00000 0.00016 0.00016 -3.13556 D46 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D47 1.00630 -0.00001 0.00000 -0.00008 -0.00008 1.00622 D48 -3.13490 0.00000 0.00000 -0.00008 -0.00008 -3.13497 D49 -0.99948 0.00001 0.00000 0.00009 0.00009 -0.99939 D50 -2.12965 -0.00001 0.00000 -0.00011 -0.00011 -2.12975 D51 0.01235 0.00000 0.00000 -0.00011 -0.00011 0.01224 D52 2.14776 0.00001 0.00000 0.00006 0.00006 2.14783 D53 1.07315 0.00000 0.00000 -0.00032 -0.00032 1.07283 D54 -1.06376 0.00000 0.00000 -0.00018 -0.00018 -1.06394 D55 -3.08562 0.00000 0.00000 -0.00023 -0.00023 -3.08585 D56 3.08814 -0.00001 0.00000 -0.00040 -0.00040 3.08775 D57 0.95122 -0.00001 0.00000 -0.00026 -0.00026 0.95097 D58 -1.07063 -0.00001 0.00000 -0.00030 -0.00030 -1.07094 D59 -1.03971 0.00000 0.00000 -0.00020 -0.00020 -1.03990 D60 3.10656 0.00000 0.00000 -0.00006 -0.00006 3.10650 D61 1.08471 0.00000 0.00000 -0.00011 -0.00011 1.08460 D62 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D63 2.11838 0.00000 0.00000 0.00022 0.00022 2.11860 D64 -2.12255 0.00000 0.00000 0.00012 0.00012 -2.12243 D65 -2.11907 0.00001 0.00000 0.00047 0.00047 -2.11860 D66 -0.00044 0.00001 0.00000 0.00044 0.00044 0.00000 D67 2.04181 0.00001 0.00000 0.00034 0.00034 2.04215 D68 2.12213 0.00000 0.00000 0.00030 0.00030 2.12243 D69 -2.04243 0.00000 0.00000 0.00028 0.00028 -2.04215 D70 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D71 -1.07211 0.00000 0.00000 -0.00006 -0.00006 -1.07217 D72 2.09620 0.00000 0.00000 -0.00009 -0.00009 2.09611 D73 1.06037 0.00000 0.00000 -0.00014 -0.00014 1.06023 D74 -2.05450 0.00000 0.00000 -0.00018 -0.00018 -2.05468 D75 3.13318 0.00000 0.00000 -0.00011 -0.00011 3.13307 D76 0.01831 0.00000 0.00000 -0.00014 -0.00014 0.01817 D77 1.07236 0.00000 0.00000 -0.00020 -0.00020 1.07217 D78 -2.09586 0.00000 0.00000 -0.00025 -0.00025 -2.09611 D79 -3.13296 0.00000 0.00000 -0.00011 -0.00011 -3.13307 D80 -0.01800 0.00000 0.00000 -0.00017 -0.00017 -0.01817 D81 -1.06000 0.00000 0.00000 -0.00023 -0.00023 -1.06023 D82 2.05496 0.00000 0.00000 -0.00028 -0.00028 2.05468 D83 0.03050 0.00000 0.00000 0.00008 0.00008 0.03058 D84 -3.13269 0.00000 0.00000 0.00004 0.00004 -3.13265 D85 -0.03062 0.00000 0.00000 0.00004 0.00004 -0.03058 D86 3.13264 0.00000 0.00000 0.00001 0.00001 3.13265 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000923 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-2.868116D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5264 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5369 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1193 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1193 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5369 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1193 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1193 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5026 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1181 -DE/DX = 0.0 ! ! R10 R(3,17) 1.5358 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3439 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0937 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5027 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0937 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1181 -DE/DX = 0.0 ! ! R16 R(6,15) 1.5358 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1213 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5487 -DE/DX = 0.0 ! ! R19 R(15,20) 1.5112 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1213 -DE/DX = 0.0 ! ! R21 R(17,19) 1.5112 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2198 -DE/DX = 0.0 ! ! R23 R(19,23) 1.398 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2198 -DE/DX = 0.0 ! ! R25 R(20,23) 1.3981 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.0318 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.4207 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.28 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4999 -DE/DX = 0.0 ! ! A5 A(6,1,11) 108.925 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.6346 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0345 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.2771 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.4191 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.9241 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.4925 -DE/DX = 0.0 ! ! A12 A(8,2,9) 107.6447 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.3946 -DE/DX = 0.0 ! ! A14 A(2,3,7) 111.3578 -DE/DX = 0.0 ! ! A15 A(2,3,17) 106.573 -DE/DX = 0.0 ! ! A16 A(4,3,7) 112.2691 -DE/DX = 0.0 ! ! A17 A(4,3,17) 108.6564 -DE/DX = 0.0 ! ! A18 A(7,3,17) 110.3653 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.2735 -DE/DX = 0.0 ! ! A20 A(3,4,12) 119.6886 -DE/DX = 0.0 ! ! A21 A(5,4,12) 126.0371 -DE/DX = 0.0 ! ! A22 A(4,5,6) 114.272 -DE/DX = 0.0 ! ! A23 A(4,5,13) 126.0377 -DE/DX = 0.0 ! ! A24 A(6,5,13) 119.6894 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.3944 -DE/DX = 0.0 ! ! A26 A(1,6,14) 111.3589 -DE/DX = 0.0 ! ! A27 A(1,6,15) 106.5822 -DE/DX = 0.0 ! ! A28 A(5,6,14) 112.2616 -DE/DX = 0.0 ! ! A29 A(5,6,15) 108.6523 -DE/DX = 0.0 ! ! A30 A(14,6,15) 110.3675 -DE/DX = 0.0 ! ! A31 A(6,15,16) 109.5864 -DE/DX = 0.0 ! ! A32 A(6,15,17) 109.606 -DE/DX = 0.0 ! ! A33 A(6,15,20) 113.3907 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.3179 -DE/DX = 0.0 ! ! A35 A(16,15,20) 108.7567 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.1042 -DE/DX = 0.0 ! ! A37 A(3,17,15) 109.6058 -DE/DX = 0.0 ! ! A38 A(3,17,18) 109.5762 -DE/DX = 0.0 ! ! A39 A(3,17,19) 113.3875 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.3207 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.1041 -DE/DX = 0.0 ! ! A42 A(18,17,19) 108.7685 -DE/DX = 0.0 ! ! A43 A(17,19,22) 133.1078 -DE/DX = 0.0 ! ! A44 A(17,19,23) 111.0695 -DE/DX = 0.0 ! ! A45 A(22,19,23) 115.8073 -DE/DX = 0.0 ! ! A46 A(15,20,21) 133.1099 -DE/DX = 0.0 ! ! A47 A(15,20,23) 111.0683 -DE/DX = 0.0 ! ! A48 A(21,20,23) 115.8063 -DE/DX = 0.0 ! ! A49 A(19,23,20) 109.6243 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 120.1809 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -120.9804 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 120.9885 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -118.8304 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 0.0083 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -120.1826 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -0.0015 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 118.8372 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -55.0582 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -178.3415 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 61.236 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -176.5977 -DE/DX = 0.0 ! ! D14 D(10,1,6,14) 60.119 -DE/DX = 0.0 ! ! D15 D(10,1,6,15) -60.3036 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 65.9404 -DE/DX = 0.0 ! ! D17 D(11,1,6,14) -57.3429 -DE/DX = 0.0 ! ! D18 D(11,1,6,15) -177.7654 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.057 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 178.3492 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) -61.2374 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -65.9391 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 57.353 -DE/DX = 0.0 ! ! D24 D(8,2,3,17) 177.7665 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 176.5915 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -60.1163 -DE/DX = 0.0 ! ! D27 D(9,2,3,17) 60.2972 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -57.6472 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 122.0351 -DE/DX = 0.0 ! ! D30 D(7,3,4,5) 179.6221 -DE/DX = 0.0 ! ! D31 D(7,3,4,12) -0.6956 -DE/DX = 0.0 ! ! D32 D(17,3,4,5) 57.2667 -DE/DX = 0.0 ! ! D33 D(17,3,4,12) -123.051 -DE/DX = 0.0 ! ! D34 D(2,3,17,15) 60.9664 -DE/DX = 0.0 ! ! D35 D(2,3,17,18) -61.4666 -DE/DX = 0.0 ! ! D36 D(2,3,17,19) 176.8081 -DE/DX = 0.0 ! ! D37 D(4,3,17,15) -54.4812 -DE/DX = 0.0 ! ! D38 D(4,3,17,18) -176.9142 -DE/DX = 0.0 ! ! D39 D(4,3,17,19) 61.3604 -DE/DX = 0.0 ! ! D40 D(7,3,17,15) -177.9838 -DE/DX = 0.0 ! ! D41 D(7,3,17,18) 59.5832 -DE/DX = 0.0 ! ! D42 D(7,3,17,19) -62.1422 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -0.0045 -DE/DX = 0.0 ! ! D44 D(3,4,5,13) 179.6476 -DE/DX = 0.0 ! ! D45 D(12,4,5,6) -179.6633 -DE/DX = 0.0 ! ! D46 D(12,4,5,13) -0.0112 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 57.6565 -DE/DX = 0.0 ! ! D48 D(4,5,6,14) -179.6164 -DE/DX = 0.0 ! ! D49 D(4,5,6,15) -57.2661 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) -122.0197 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) 0.7075 -DE/DX = 0.0 ! ! D52 D(13,5,6,15) 123.0577 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) 61.4872 -DE/DX = 0.0 ! ! D54 D(1,6,15,17) -60.9491 -DE/DX = 0.0 ! ! D55 D(1,6,15,20) -176.793 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) 176.9374 -DE/DX = 0.0 ! ! D57 D(5,6,15,17) 54.5011 -DE/DX = 0.0 ! ! D58 D(5,6,15,20) -61.3427 -DE/DX = 0.0 ! ! D59 D(14,6,15,16) -59.5707 -DE/DX = 0.0 ! ! D60 D(14,6,15,17) 177.9929 -DE/DX = 0.0 ! ! D61 D(14,6,15,20) 62.1491 -DE/DX = 0.0 ! ! D62 D(6,15,17,3) -0.0142 -DE/DX = 0.0 ! ! D63 D(6,15,17,18) 121.3742 -DE/DX = 0.0 ! ! D64 D(6,15,17,19) -121.6133 -DE/DX = 0.0 ! ! D65 D(16,15,17,3) -121.4137 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0253 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 116.9872 -DE/DX = 0.0 ! ! D68 D(20,15,17,3) 121.5889 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -117.0227 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) -0.0102 -DE/DX = 0.0 ! ! D71 D(6,15,20,21) -61.4274 -DE/DX = 0.0 ! ! D72 D(6,15,20,23) 120.1036 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) 60.7549 -DE/DX = 0.0 ! ! D74 D(16,15,20,23) -117.7141 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) 179.5181 -DE/DX = 0.0 ! ! D76 D(17,15,20,23) 1.0491 -DE/DX = 0.0 ! ! D77 D(3,17,19,22) 61.4419 -DE/DX = 0.0 ! ! D78 D(3,17,19,23) -120.0839 -DE/DX = 0.0 ! ! D79 D(15,17,19,22) -179.5056 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) -1.0314 -DE/DX = 0.0 ! ! D81 D(18,17,19,22) -60.7337 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) 117.7405 -DE/DX = 0.0 ! ! D83 D(17,19,23,20) 1.7474 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) -179.4899 -DE/DX = 0.0 ! ! D85 D(15,20,23,19) -1.7545 -DE/DX = 0.0 ! ! D86 D(21,20,23,19) 179.4869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RAM1|ZDO|C10H10O3|JC6613|21-Oct-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,-1.1232233748,0.761698471,-0.032815467|C,-1. 1005175748,-0.763301849,-0.09340012|C,0.3257609782,-1.2575845372,-0.38 24275376|C,1.2266565787,-0.6675498022,0.6655000688|C,1.2066320866,0.67 51607088,0.718903711|C,0.2873776703,1.3194405309,-0.2800396802|H,0.373 4878683,-2.3745202977,-0.4021490487|H,-1.4440981652,-1.195357761,0.880 3197269|H,-1.7927386807,-1.1327402396,-0.8915645951|H,-1.8271755686,1. 1725647142,-0.7998789212|H,-1.4783603696,1.1048108644,0.9716617335|H,1 .8198800615,-1.3280913225,1.3041358212|H,1.7805482552,1.3002786226,1.4 087834758|H,0.3019592175,2.435350745,-0.2109318053|C,0.6973987916,0.86 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 14:03:35 2015.