Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimizatio n\jsheny3_ex2_endo_b3lyp.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60054 -0.67112 1.46949 H -0.52247 -1.31029 2.33425 C -0.60039 0.67022 1.4699 H -0.52214 1.30884 2.33504 C 0.42774 -0.77924 -0.80274 C 0.42773 0.77952 -0.80236 C -0.72425 -1.30244 0.09851 H -0.7074 -2.4085 0.14371 C -0.72395 1.3024 0.09933 H -0.70683 2.40843 0.14525 C -2.04025 0.77358 -0.53614 H -2.9016 1.15602 0.03976 H -2.15641 1.16601 -1.56012 C -2.0404 -0.77294 -0.53661 H -2.15663 -1.1647 -1.56084 H -2.90186 -1.15556 0.03905 H 0.40489 -1.2335 -1.8112 H 0.40456 1.23415 -1.81025 O 1.72278 1.15206 -0.28341 O 1.72244 -1.15209 -0.28326 C 2.32574 -0.00003 0.33526 H 3.38854 -0.00029 0.05853 H 2.10711 -0.00011 1.41227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0782 estimate D2E/DX2 ! ! R2 R(1,3) 1.3413 estimate D2E/DX2 ! ! R3 R(1,7) 1.5144 estimate D2E/DX2 ! ! R4 R(3,4) 1.0782 estimate D2E/DX2 ! ! R5 R(3,9) 1.5144 estimate D2E/DX2 ! ! R6 R(5,6) 1.5588 estimate D2E/DX2 ! ! R7 R(5,7) 1.5534 estimate D2E/DX2 ! ! R8 R(5,17) 1.1063 estimate D2E/DX2 ! ! R9 R(5,20) 1.444 estimate D2E/DX2 ! ! R10 R(6,9) 1.5533 estimate D2E/DX2 ! ! R11 R(6,18) 1.1059 estimate D2E/DX2 ! ! R12 R(6,19) 1.444 estimate D2E/DX2 ! ! R13 R(7,8) 1.1071 estimate D2E/DX2 ! ! R14 R(7,14) 1.5543 estimate D2E/DX2 ! ! R15 R(9,10) 1.1071 estimate D2E/DX2 ! ! R16 R(9,11) 1.5544 estimate D2E/DX2 ! ! R17 R(11,12) 1.1045 estimate D2E/DX2 ! ! R18 R(11,13) 1.1027 estimate D2E/DX2 ! ! R19 R(11,14) 1.5465 estimate D2E/DX2 ! ! R20 R(14,15) 1.1027 estimate D2E/DX2 ! ! R21 R(14,16) 1.1045 estimate D2E/DX2 ! ! R22 R(19,21) 1.44 estimate D2E/DX2 ! ! R23 R(20,21) 1.4401 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.3398 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.0051 estimate D2E/DX2 ! ! A3 A(3,1,7) 114.6551 estimate D2E/DX2 ! ! A4 A(1,3,4) 126.34 estimate D2E/DX2 ! ! A5 A(1,3,9) 114.6555 estimate D2E/DX2 ! ! A6 A(4,3,9) 119.0045 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.674 estimate D2E/DX2 ! ! A8 A(6,5,17) 114.2575 estimate D2E/DX2 ! ! A9 A(6,5,20) 104.9588 estimate D2E/DX2 ! ! A10 A(7,5,17) 112.0399 estimate D2E/DX2 ! ! A11 A(7,5,20) 111.6685 estimate D2E/DX2 ! ! A12 A(17,5,20) 103.912 estimate D2E/DX2 ! ! A13 A(5,6,9) 109.6795 estimate D2E/DX2 ! ! A14 A(5,6,18) 114.2593 estimate D2E/DX2 ! ! A15 A(5,6,19) 104.9556 estimate D2E/DX2 ! ! A16 A(9,6,18) 112.0314 estimate D2E/DX2 ! ! A17 A(9,6,19) 111.6833 estimate D2E/DX2 ! ! A18 A(18,6,19) 103.9021 estimate D2E/DX2 ! ! A19 A(1,7,5) 108.9195 estimate D2E/DX2 ! ! A20 A(1,7,8) 112.2262 estimate D2E/DX2 ! ! A21 A(1,7,14) 107.2815 estimate D2E/DX2 ! ! A22 A(5,7,8) 110.4195 estimate D2E/DX2 ! ! A23 A(5,7,14) 106.0305 estimate D2E/DX2 ! ! A24 A(8,7,14) 111.7098 estimate D2E/DX2 ! ! A25 A(3,9,6) 108.9259 estimate D2E/DX2 ! ! A26 A(3,9,10) 112.2245 estimate D2E/DX2 ! ! A27 A(3,9,11) 107.2816 estimate D2E/DX2 ! ! A28 A(6,9,10) 110.4201 estimate D2E/DX2 ! ! A29 A(6,9,11) 106.0235 estimate D2E/DX2 ! ! A30 A(10,9,11) 111.7113 estimate D2E/DX2 ! ! A31 A(9,11,12) 109.2359 estimate D2E/DX2 ! ! A32 A(9,11,13) 110.3498 estimate D2E/DX2 ! ! A33 A(9,11,14) 109.9025 estimate D2E/DX2 ! ! A34 A(12,11,13) 106.1889 estimate D2E/DX2 ! ! A35 A(12,11,14) 110.2641 estimate D2E/DX2 ! ! A36 A(13,11,14) 110.8289 estimate D2E/DX2 ! ! A37 A(7,14,11) 109.9042 estimate D2E/DX2 ! ! A38 A(7,14,15) 110.3489 estimate D2E/DX2 ! ! A39 A(7,14,16) 109.2362 estimate D2E/DX2 ! ! A40 A(11,14,15) 110.8276 estimate D2E/DX2 ! ! A41 A(11,14,16) 110.2637 estimate D2E/DX2 ! ! A42 A(15,14,16) 106.1896 estimate D2E/DX2 ! ! A43 A(6,19,21) 108.8756 estimate D2E/DX2 ! ! A44 A(5,20,21) 108.8792 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2664 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2859 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7429 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2779 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7259 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0696 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0018 estimate D2E/DX2 ! ! D2 D(2,1,3,9) 179.9911 estimate D2E/DX2 ! ! D3 D(7,1,3,4) -179.9892 estimate D2E/DX2 ! ! D4 D(7,1,3,9) 0.0001 estimate D2E/DX2 ! ! D5 D(2,1,7,5) -123.2887 estimate D2E/DX2 ! ! D6 D(2,1,7,8) -0.7085 estimate D2E/DX2 ! ! D7 D(2,1,7,14) 122.3583 estimate D2E/DX2 ! ! D8 D(3,1,7,5) 56.703 estimate D2E/DX2 ! ! D9 D(3,1,7,8) 179.2832 estimate D2E/DX2 ! ! D10 D(3,1,7,14) -57.65 estimate D2E/DX2 ! ! D11 D(1,3,9,6) -56.6987 estimate D2E/DX2 ! ! D12 D(1,3,9,10) -179.2829 estimate D2E/DX2 ! ! D13 D(1,3,9,11) 57.6493 estimate D2E/DX2 ! ! D14 D(4,3,9,6) 123.2915 estimate D2E/DX2 ! ! D15 D(4,3,9,10) 0.7072 estimate D2E/DX2 ! ! D16 D(4,3,9,11) -122.3605 estimate D2E/DX2 ! ! D17 D(7,5,6,9) 0.0134 estimate D2E/DX2 ! ! D18 D(7,5,6,18) -126.724 estimate D2E/DX2 ! ! D19 D(7,5,6,19) 120.1251 estimate D2E/DX2 ! ! D20 D(17,5,6,9) 126.7564 estimate D2E/DX2 ! ! D21 D(17,5,6,18) 0.0189 estimate D2E/DX2 ! ! D22 D(17,5,6,19) -113.1319 estimate D2E/DX2 ! ! D23 D(20,5,6,9) -120.0798 estimate D2E/DX2 ! ! D24 D(20,5,6,18) 113.1828 estimate D2E/DX2 ! ! D25 D(20,5,6,19) 0.0319 estimate D2E/DX2 ! ! D26 D(6,5,7,1) -53.7869 estimate D2E/DX2 ! ! D27 D(6,5,7,8) -177.4481 estimate D2E/DX2 ! ! D28 D(6,5,7,14) 61.3776 estimate D2E/DX2 ! ! D29 D(17,5,7,1) 178.2283 estimate D2E/DX2 ! ! D30 D(17,5,7,8) 54.5671 estimate D2E/DX2 ! ! D31 D(17,5,7,14) -66.6072 estimate D2E/DX2 ! ! D32 D(20,5,7,1) 62.1273 estimate D2E/DX2 ! ! D33 D(20,5,7,8) -61.5339 estimate D2E/DX2 ! ! D34 D(20,5,7,14) 177.2918 estimate D2E/DX2 ! ! D35 D(6,5,20,21) 14.8439 estimate D2E/DX2 ! ! D36 D(7,5,20,21) -103.9151 estimate D2E/DX2 ! ! D37 D(17,5,20,21) 135.1275 estimate D2E/DX2 ! ! D38 D(5,6,9,3) 53.7673 estimate D2E/DX2 ! ! D39 D(5,6,9,10) 177.4311 estimate D2E/DX2 ! ! D40 D(5,6,9,11) -61.3968 estimate D2E/DX2 ! ! D41 D(18,6,9,3) -178.2478 estimate D2E/DX2 ! ! D42 D(18,6,9,10) -54.584 estimate D2E/DX2 ! ! D43 D(18,6,9,11) 66.5881 estimate D2E/DX2 ! ! D44 D(19,6,9,3) -62.1551 estimate D2E/DX2 ! ! D45 D(19,6,9,10) 61.5087 estimate D2E/DX2 ! ! D46 D(19,6,9,11) -177.3192 estimate D2E/DX2 ! ! D47 D(5,6,19,21) -14.8971 estimate D2E/DX2 ! ! D48 D(9,6,19,21) 103.8743 estimate D2E/DX2 ! ! D49 D(18,6,19,21) -135.1767 estimate D2E/DX2 ! ! D50 D(1,7,14,11) 54.7408 estimate D2E/DX2 ! ! D51 D(1,7,14,15) 177.2615 estimate D2E/DX2 ! ! D52 D(1,7,14,16) -66.355 estimate D2E/DX2 ! ! D53 D(5,7,14,11) -61.5352 estimate D2E/DX2 ! ! D54 D(5,7,14,15) 60.9855 estimate D2E/DX2 ! ! D55 D(5,7,14,16) 177.3689 estimate D2E/DX2 ! ! D56 D(8,7,14,11) 178.1257 estimate D2E/DX2 ! ! D57 D(8,7,14,15) -59.3536 estimate D2E/DX2 ! ! D58 D(8,7,14,16) 57.0298 estimate D2E/DX2 ! ! D59 D(3,9,11,12) 66.3543 estimate D2E/DX2 ! ! D60 D(3,9,11,13) -177.2628 estimate D2E/DX2 ! ! D61 D(3,9,11,14) -54.7409 estimate D2E/DX2 ! ! D62 D(6,9,11,12) -177.3658 estimate D2E/DX2 ! ! D63 D(6,9,11,13) -60.9828 estimate D2E/DX2 ! ! D64 D(6,9,11,14) 61.5391 estimate D2E/DX2 ! ! D65 D(10,9,11,12) -57.0295 estimate D2E/DX2 ! ! D66 D(10,9,11,13) 59.3535 estimate D2E/DX2 ! ! D67 D(10,9,11,14) -178.1247 estimate D2E/DX2 ! ! D68 D(9,11,14,7) -0.0002 estimate D2E/DX2 ! ! D69 D(9,11,14,15) -122.2373 estimate D2E/DX2 ! ! D70 D(9,11,14,16) 120.4764 estimate D2E/DX2 ! ! D71 D(12,11,14,7) -120.4757 estimate D2E/DX2 ! ! D72 D(12,11,14,15) 117.2872 estimate D2E/DX2 ! ! D73 D(12,11,14,16) 0.001 estimate D2E/DX2 ! ! D74 D(13,11,14,7) 122.2379 estimate D2E/DX2 ! ! D75 D(13,11,14,15) 0.0008 estimate D2E/DX2 ! ! D76 D(13,11,14,16) -117.2855 estimate D2E/DX2 ! ! D77 D(6,19,21,20) 24.4208 estimate D2E/DX2 ! ! D78 D(6,19,21,22) 138.9293 estimate D2E/DX2 ! ! D79 D(6,19,21,23) -94.1519 estimate D2E/DX2 ! ! D80 D(5,20,21,19) -24.3992 estimate D2E/DX2 ! ! D81 D(5,20,21,22) -138.9132 estimate D2E/DX2 ! ! D82 D(5,20,21,23) 94.1847 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600544 -0.671123 1.469490 2 1 0 -0.522468 -1.310287 2.334249 3 6 0 -0.600388 0.670218 1.469900 4 1 0 -0.522136 1.308836 2.335044 5 6 0 0.427736 -0.779236 -0.802736 6 6 0 0.427733 0.779523 -0.802361 7 6 0 -0.724254 -1.302436 0.098506 8 1 0 -0.707402 -2.408499 0.143712 9 6 0 -0.723952 1.302398 0.099326 10 1 0 -0.706834 2.408430 0.145248 11 6 0 -2.040251 0.773577 -0.536136 12 1 0 -2.901604 1.156016 0.039755 13 1 0 -2.156410 1.166012 -1.560120 14 6 0 -2.040404 -0.772939 -0.536607 15 1 0 -2.156628 -1.164704 -1.560840 16 1 0 -2.901855 -1.155555 0.039045 17 1 0 0.404886 -1.233501 -1.811203 18 1 0 0.404556 1.234152 -1.810251 19 8 0 1.722777 1.152063 -0.283405 20 8 0 1.722441 -1.152089 -0.283259 21 6 0 2.325741 -0.000030 0.335262 22 1 0 3.388539 -0.000287 0.058528 23 1 0 2.107113 -0.000113 1.412270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078163 0.000000 3 C 1.341341 2.162307 0.000000 4 H 2.162306 2.619123 1.078161 0.000000 5 C 2.496409 3.320479 2.884932 3.886897 0.000000 6 C 2.884967 3.886967 2.496428 3.320502 1.558759 7 C 1.514417 2.244844 2.405707 3.444081 1.553402 8 H 2.188054 2.457381 3.353912 4.319125 2.199727 9 C 2.405694 3.444067 1.514395 2.244818 2.544268 10 H 3.353887 4.319094 2.188016 2.457321 3.513849 11 C 2.860498 3.858143 2.471451 3.291633 2.928014 12 H 3.267638 4.124032 2.752619 3.309618 3.942017 13 H 3.869667 4.895706 3.442098 4.226530 3.321962 14 C 2.471435 3.291609 2.860493 3.858148 2.482454 15 H 3.442081 4.226511 3.869652 4.895700 2.720707 16 H 2.752613 3.309590 3.267651 4.124063 3.454908 17 H 3.477083 4.248606 3.924329 4.951183 1.106293 18 H 3.923901 4.950800 3.476683 4.248271 2.251523 19 O 3.434308 4.237500 2.950144 3.452606 2.382593 20 O 2.949528 3.451955 3.433643 4.236719 1.444000 21 C 3.209359 3.718201 3.209185 3.717884 2.346194 22 H 4.284112 4.710730 4.284050 4.710595 3.180392 23 H 2.790150 3.079172 2.789843 3.078605 2.886796 6 7 8 9 10 6 C 0.000000 7 C 2.544246 0.000000 8 H 3.513840 1.107115 0.000000 9 C 1.553324 2.604834 3.711199 0.000000 10 H 2.199669 3.711201 4.816929 1.107117 0.000000 11 C 2.482309 2.538592 3.516289 1.554383 2.216987 12 H 3.454764 3.284553 4.187015 2.183379 2.529167 13 H 2.720545 3.300810 4.216610 2.196428 2.559913 14 C 2.927877 1.554344 2.216931 2.538598 3.516311 15 H 3.321781 2.196382 2.559840 3.300804 4.216625 16 H 3.941909 2.183359 2.529120 3.284574 4.187050 17 H 2.251788 2.219617 2.537617 3.369745 4.281038 18 H 1.105924 3.369250 4.280576 2.219160 2.537340 19 O 1.444036 3.486887 4.331951 2.481041 2.768612 20 O 2.382616 2.480860 2.768575 3.486505 4.331546 21 C 2.346129 3.324874 3.877805 3.324547 3.877279 22 H 3.180504 4.314192 4.752207 4.314074 4.752001 23 H 2.886649 3.382109 3.915489 3.381610 3.914680 11 12 13 14 15 11 C 0.000000 12 H 1.104463 0.000000 13 H 1.102743 1.764940 0.000000 14 C 1.546516 2.189686 2.195579 0.000000 15 H 2.195563 2.915928 2.330716 1.102743 0.000000 16 H 2.189691 2.311571 2.915937 1.104476 1.764959 17 H 3.410697 4.479812 3.518656 2.795739 2.574640 18 H 2.795099 3.789370 2.574054 3.410046 3.518008 19 O 3.790449 4.635660 4.083906 4.234534 4.695640 20 O 4.234382 5.178173 4.695684 3.790375 4.084060 21 C 4.518815 5.361800 5.004179 4.518934 5.004328 22 H 5.515818 6.395568 5.892939 5.515850 5.892970 23 H 4.647097 5.320496 5.326592 4.647287 5.326832 16 17 18 19 20 16 H 0.000000 17 H 3.789991 0.000000 18 H 4.479168 2.467653 0.000000 19 O 5.178445 3.124407 2.018837 0.000000 20 O 4.635516 2.019206 3.124527 2.304152 0.000000 21 C 5.361972 3.133440 3.133270 1.440011 1.440062 22 H 6.395630 3.730804 3.730996 2.054164 2.054105 23 H 5.320766 3.848324 3.847954 2.085794 2.085627 21 22 23 21 C 0.000000 22 H 1.098236 0.000000 23 H 1.098974 1.864047 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600544 -0.671123 1.469490 2 1 0 -0.522468 -1.310287 2.334249 3 6 0 -0.600388 0.670218 1.469900 4 1 0 -0.522136 1.308836 2.335044 5 6 0 0.427736 -0.779236 -0.802736 6 6 0 0.427733 0.779523 -0.802361 7 6 0 -0.724254 -1.302436 0.098506 8 1 0 -0.707402 -2.408499 0.143712 9 6 0 -0.723952 1.302398 0.099326 10 1 0 -0.706834 2.408430 0.145248 11 6 0 -2.040251 0.773577 -0.536136 12 1 0 -2.901604 1.156016 0.039755 13 1 0 -2.156410 1.166012 -1.560120 14 6 0 -2.040404 -0.772939 -0.536607 15 1 0 -2.156628 -1.164704 -1.560840 16 1 0 -2.901855 -1.155555 0.039045 17 1 0 0.404886 -1.233501 -1.811203 18 1 0 0.404556 1.234152 -1.810251 19 8 0 1.722777 1.152063 -0.283405 20 8 0 1.722441 -1.152089 -0.283259 21 6 0 2.325741 -0.000030 0.335262 22 1 0 3.388539 -0.000287 0.058528 23 1 0 2.107113 -0.000113 1.412270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270041 1.1690003 1.0615482 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3987593057 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580875164 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14336 -10.27063 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18417 Alpha occ. eigenvalues -- -10.18333 -1.06221 -0.97498 -0.86204 -0.74931 Alpha occ. eigenvalues -- -0.74900 -0.74085 -0.63566 -0.60868 -0.59303 Alpha occ. eigenvalues -- -0.59198 -0.52570 -0.49656 -0.49606 -0.47688 Alpha occ. eigenvalues -- -0.46109 -0.43033 -0.42454 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38817 -0.38001 -0.37524 -0.34912 -0.34170 Alpha occ. eigenvalues -- -0.31701 -0.30647 -0.30441 -0.26333 -0.25402 Alpha occ. eigenvalues -- -0.23232 Alpha virt. eigenvalues -- 0.01467 0.07641 0.09038 0.11845 0.12085 Alpha virt. eigenvalues -- 0.13801 0.13863 0.14088 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20298 Alpha virt. eigenvalues -- 0.20975 0.22030 0.22512 0.23263 0.23915 Alpha virt. eigenvalues -- 0.25364 0.28708 0.30583 0.34319 0.40801 Alpha virt. eigenvalues -- 0.41238 0.48274 0.50691 0.52661 0.53343 Alpha virt. eigenvalues -- 0.53515 0.56056 0.56513 0.58066 0.59859 Alpha virt. eigenvalues -- 0.60461 0.61547 0.63630 0.64231 0.65559 Alpha virt. eigenvalues -- 0.68563 0.68667 0.70676 0.73099 0.74871 Alpha virt. eigenvalues -- 0.79252 0.80419 0.81910 0.82140 0.84076 Alpha virt. eigenvalues -- 0.84229 0.85031 0.85275 0.85970 0.86770 Alpha virt. eigenvalues -- 0.88536 0.89108 0.90076 0.91518 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97223 0.98341 1.01663 Alpha virt. eigenvalues -- 1.06260 1.10892 1.11576 1.14435 1.17300 Alpha virt. eigenvalues -- 1.19066 1.21363 1.26272 1.28301 1.30354 Alpha virt. eigenvalues -- 1.39415 1.39422 1.47810 1.48996 1.50927 Alpha virt. eigenvalues -- 1.58537 1.62193 1.64341 1.68478 1.70446 Alpha virt. eigenvalues -- 1.70815 1.71075 1.74902 1.75294 1.76029 Alpha virt. eigenvalues -- 1.80424 1.82714 1.83033 1.86332 1.86752 Alpha virt. eigenvalues -- 1.92184 1.95440 1.96251 1.96571 1.98457 Alpha virt. eigenvalues -- 2.02644 2.03323 2.05957 2.06125 2.10107 Alpha virt. eigenvalues -- 2.10348 2.13538 2.20952 2.21994 2.22755 Alpha virt. eigenvalues -- 2.24041 2.27073 2.29009 2.30055 2.36056 Alpha virt. eigenvalues -- 2.39361 2.40474 2.43591 2.43866 2.46796 Alpha virt. eigenvalues -- 2.47789 2.54226 2.59414 2.61427 2.65746 Alpha virt. eigenvalues -- 2.66303 2.69370 2.69574 2.70092 2.74810 Alpha virt. eigenvalues -- 2.77574 2.84218 2.86884 2.89215 2.92707 Alpha virt. eigenvalues -- 2.97416 3.13475 4.00063 4.17347 4.18048 Alpha virt. eigenvalues -- 4.26865 4.30016 4.42960 4.43197 4.56432 Alpha virt. eigenvalues -- 4.56632 4.71902 4.98232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947641 0.369107 0.660073 -0.046776 -0.026575 -0.027360 2 H 0.369107 0.589142 -0.046774 -0.006061 0.002317 0.000099 3 C 0.660073 -0.046774 4.947631 0.369107 -0.027351 -0.026571 4 H -0.046776 -0.006061 0.369107 0.589150 0.000099 0.002319 5 C -0.026575 0.002317 -0.027351 0.000099 4.900758 0.324438 6 C -0.027360 0.000099 -0.026571 0.002319 0.324438 4.900674 7 C 0.358557 -0.044143 -0.042523 0.005174 0.340609 -0.047074 8 H -0.036203 -0.005897 0.005949 -0.000128 -0.035639 0.005009 9 C -0.042519 0.005173 0.358592 -0.044147 -0.047077 0.340616 10 H 0.005949 -0.000128 -0.036206 -0.005897 0.005010 -0.035646 11 C -0.031483 -0.000074 -0.031768 0.003129 -0.015255 -0.036227 12 H 0.002186 -0.000019 -0.004830 0.000596 0.000212 0.003857 13 H 0.000989 0.000019 0.005333 -0.000189 0.001408 -0.004654 14 C -0.031762 0.003129 -0.031480 -0.000074 -0.036228 -0.015258 15 H 0.005334 -0.000189 0.000989 0.000019 -0.004651 0.001407 16 H -0.004832 0.000596 0.002185 -0.000019 0.003857 0.000212 17 H 0.005472 -0.000168 0.000678 0.000017 0.365910 -0.032259 18 H 0.000680 0.000017 0.005474 -0.000168 -0.032250 0.365951 19 O -0.001082 -0.000030 0.005842 0.000197 -0.036115 0.239149 20 O 0.005860 0.000197 -0.001086 -0.000030 0.239134 -0.036104 21 C -0.000450 -0.000157 -0.000445 -0.000157 -0.054743 -0.054741 22 H 0.000436 -0.000003 0.000435 -0.000003 0.003497 0.003503 23 H 0.001984 0.000418 0.002000 0.000419 0.000783 0.000772 7 8 9 10 11 12 1 C 0.358557 -0.036203 -0.042519 0.005949 -0.031483 0.002186 2 H -0.044143 -0.005897 0.005173 -0.000128 -0.000074 -0.000019 3 C -0.042523 0.005949 0.358592 -0.036206 -0.031768 -0.004830 4 H 0.005174 -0.000128 -0.044147 -0.005897 0.003129 0.000596 5 C 0.340609 -0.035639 -0.047077 0.005010 -0.015255 0.000212 6 C -0.047074 0.005009 0.340616 -0.035646 -0.036227 0.003857 7 C 5.078298 0.369026 0.006099 0.000119 -0.043314 0.001585 8 H 0.369026 0.605005 0.000118 0.000002 0.005144 -0.000131 9 C 0.006099 0.000118 5.078293 0.369026 0.324327 -0.025623 10 H 0.000119 0.000002 0.369026 0.605005 -0.035486 -0.002448 11 C -0.043314 0.005144 0.324327 -0.035486 5.119550 0.365774 12 H 0.001585 -0.000131 -0.025623 -0.002448 0.365774 0.590340 13 H 0.001163 -0.000145 -0.035470 -0.001911 0.360643 -0.037329 14 C 0.324340 -0.035495 -0.043311 0.005144 0.350660 -0.031506 15 H -0.035473 -0.001912 0.001164 -0.000145 -0.033267 0.004491 16 H -0.025623 -0.002448 0.001585 -0.000131 -0.031509 -0.010917 17 H -0.057039 -0.003872 0.002812 -0.000145 0.000282 0.000020 18 H 0.002809 -0.000145 -0.057055 -0.003872 0.000326 -0.000217 19 O 0.000030 -0.000059 -0.050802 0.000564 0.002984 -0.000063 20 O -0.050837 0.000564 0.000022 -0.000059 0.000216 0.000001 21 C -0.000431 -0.000357 -0.000442 -0.000358 -0.000067 0.000002 22 H -0.000393 -0.000002 -0.000392 -0.000002 0.000013 0.000000 23 H 0.002877 0.000105 0.002878 0.000105 -0.000109 0.000002 13 14 15 16 17 18 1 C 0.000989 -0.031762 0.005334 -0.004832 0.005472 0.000680 2 H 0.000019 0.003129 -0.000189 0.000596 -0.000168 0.000017 3 C 0.005333 -0.031480 0.000989 0.002185 0.000678 0.005474 4 H -0.000189 -0.000074 0.000019 -0.000019 0.000017 -0.000168 5 C 0.001408 -0.036228 -0.004651 0.003857 0.365910 -0.032250 6 C -0.004654 -0.015258 0.001407 0.000212 -0.032259 0.365951 7 C 0.001163 0.324340 -0.035473 -0.025623 -0.057039 0.002809 8 H -0.000145 -0.035495 -0.001912 -0.002448 -0.003872 -0.000145 9 C -0.035470 -0.043311 0.001164 0.001585 0.002812 -0.057055 10 H -0.001911 0.005144 -0.000145 -0.000131 -0.000145 -0.003872 11 C 0.360643 0.350660 -0.033267 -0.031509 0.000282 0.000326 12 H -0.037329 -0.031506 0.004491 -0.010917 0.000020 -0.000217 13 H 0.608070 -0.033266 -0.008952 0.004491 -0.000351 0.005106 14 C -0.033266 5.119522 0.360643 0.365777 0.000331 0.000281 15 H -0.008952 0.360643 0.608075 -0.037329 0.005102 -0.000351 16 H 0.004491 0.365777 -0.037329 0.590349 -0.000217 0.000020 17 H -0.000351 0.000331 0.005102 -0.000217 0.615869 -0.004906 18 H 0.005106 0.000281 -0.000351 0.000020 -0.004906 0.615768 19 O 0.000057 0.000216 0.000001 0.000001 0.002219 -0.042972 20 O 0.000001 0.002985 0.000057 -0.000063 -0.042970 0.002222 21 C -0.000004 -0.000067 -0.000004 0.000002 0.006330 0.006336 22 H 0.000000 0.000013 0.000000 0.000000 0.000139 0.000139 23 H -0.000003 -0.000109 -0.000003 0.000002 -0.000474 -0.000474 19 20 21 22 23 1 C -0.001082 0.005860 -0.000450 0.000436 0.001984 2 H -0.000030 0.000197 -0.000157 -0.000003 0.000418 3 C 0.005842 -0.001086 -0.000445 0.000435 0.002000 4 H 0.000197 -0.000030 -0.000157 -0.000003 0.000419 5 C -0.036115 0.239134 -0.054743 0.003497 0.000783 6 C 0.239149 -0.036104 -0.054741 0.003503 0.000772 7 C 0.000030 -0.050837 -0.000431 -0.000393 0.002877 8 H -0.000059 0.000564 -0.000357 -0.000002 0.000105 9 C -0.050802 0.000022 -0.000442 -0.000392 0.002878 10 H 0.000564 -0.000059 -0.000358 -0.000002 0.000105 11 C 0.002984 0.000216 -0.000067 0.000013 -0.000109 12 H -0.000063 0.000001 0.000002 0.000000 0.000002 13 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 14 C 0.000216 0.002985 -0.000067 0.000013 -0.000109 15 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 16 H 0.000001 -0.000063 0.000002 0.000000 0.000002 17 H 0.002219 -0.042970 0.006330 0.000139 -0.000474 18 H -0.042972 0.002222 0.006336 0.000139 -0.000474 19 O 8.276362 -0.048544 0.254595 -0.033394 -0.049086 20 O -0.048544 8.276482 0.254540 -0.033396 -0.049114 21 C 0.254595 0.254540 4.665027 0.363688 0.353314 22 H -0.033394 -0.033396 0.363688 0.608153 -0.057974 23 H -0.049086 -0.049114 0.353314 -0.057974 0.656654 Mulliken charges: 1 1 C -0.115226 2 H 0.133428 3 C -0.115255 4 H 0.133425 5 C 0.127853 6 C 0.127890 7 C -0.143836 8 H 0.131511 9 C -0.143866 10 H 0.131512 11 C -0.274489 12 H 0.144016 13 H 0.134995 14 C -0.274484 15 H 0.134994 16 H 0.144012 17 H 0.137220 18 H 0.137283 19 O -0.520068 20 O -0.520078 21 C 0.208587 22 H 0.145544 23 H 0.135033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018202 3 C 0.018169 5 C 0.265073 6 C 0.265173 7 C -0.012325 9 C -0.012354 11 C 0.004522 14 C 0.004522 19 O -0.520068 20 O -0.520078 21 C 0.489164 Electronic spatial extent (au): = 1341.5573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7058 Y= 0.0005 Z= 0.1977 Tot= 1.7172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1493 YY= -66.7145 ZZ= -61.9974 XY= -0.0005 XZ= 2.0727 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1956 YY= -1.7608 ZZ= 2.9564 XY= -0.0005 XZ= 2.0727 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8012 YYY= 0.0005 ZZZ= -1.9831 XYY= -6.9859 XXY= -0.0038 XXZ= 3.6006 XZZ= 5.4096 YZZ= 0.0014 YYZ= 1.8671 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8001 YYYY= -449.8801 ZZZZ= -349.8591 XXXY= -0.0121 XXXZ= 5.3255 YYYX= 0.0063 YYYZ= -0.0069 ZZZX= -2.1324 ZZZY= -0.0010 XXYY= -251.4289 XXZZ= -221.3280 YYZZ= -127.8359 XXYZ= 0.0010 YYXZ= -1.2526 ZZXY= -0.0015 N-N= 6.733987593057D+02 E-N=-2.512016435627D+03 KE= 4.958019222625D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000435692 0.002969467 -0.006805837 2 1 0.000528851 0.000139680 0.007351914 3 6 0.000437492 -0.002972874 -0.006799491 4 1 0.000526659 -0.000144124 0.007354472 5 6 0.013374865 -0.006353062 0.003630226 6 6 0.013425303 0.006270199 0.003760952 7 6 -0.001026272 -0.001501936 -0.004332516 8 1 0.000212551 0.008742610 -0.001293452 9 6 -0.001046915 0.001507355 -0.004315642 10 1 0.000208356 -0.008742350 -0.001304789 11 6 -0.008736750 0.008362594 -0.000694350 12 1 0.005082400 -0.001268464 -0.003103694 13 1 0.001648257 -0.000833164 0.002907490 14 6 -0.008750793 -0.008357903 -0.000709407 15 1 0.001645524 0.000830023 0.002908059 16 1 0.005087974 0.001271373 -0.003108452 17 1 -0.006626369 0.005574075 0.005215984 18 1 -0.006629354 -0.005493998 0.005014029 19 8 0.002088771 -0.012033284 0.005441026 20 8 0.002096025 0.012030052 0.005405843 21 6 -0.020213759 -0.000026260 -0.023351608 22 1 -0.001529323 0.000013823 0.008296349 23 1 0.007760815 0.000016168 -0.001467105 ------------------------------------------------------------------- Cartesian Forces: Max 0.023351608 RMS 0.006509188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014040331 RMS 0.002966276 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 --- 0.00364 0.00621 0.01207 0.01318 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04912 Eigenvalues --- 0.04917 0.05037 0.05515 0.06868 0.07310 Eigenvalues --- 0.07634 0.07751 0.07844 0.07857 0.08366 Eigenvalues --- 0.08526 0.08781 0.09459 0.10155 0.10227 Eigenvalues --- 0.11377 0.11856 0.12317 0.16000 0.16000 Eigenvalues --- 0.16725 0.18436 0.20527 0.23537 0.24171 Eigenvalues --- 0.25537 0.25754 0.27091 0.27434 0.28071 Eigenvalues --- 0.30083 0.32907 0.32907 0.32996 0.33035 Eigenvalues --- 0.33192 0.33193 0.33381 0.33381 0.33796 Eigenvalues --- 0.33878 0.35840 0.36033 0.36217 0.36217 Eigenvalues --- 0.38995 0.39097 0.50962 RFO step: Lambda=-7.62342499D-03 EMin= 3.63903287D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03190130 RMS(Int)= 0.00079521 Iteration 2 RMS(Cart)= 0.00076558 RMS(Int)= 0.00031397 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03743 0.00585 0.00000 0.01583 0.01583 2.05326 R2 2.53477 -0.00471 0.00000 -0.00999 -0.01032 2.52444 R3 2.86183 -0.00009 0.00000 -0.00169 -0.00183 2.86001 R4 2.03743 0.00585 0.00000 0.01583 0.01583 2.05326 R5 2.86179 -0.00008 0.00000 -0.00165 -0.00178 2.86001 R6 2.94563 -0.00411 0.00000 -0.01642 -0.01625 2.92938 R7 2.93550 -0.00287 0.00000 -0.01035 -0.01024 2.92527 R8 2.09059 -0.00691 0.00000 -0.02046 -0.02046 2.07013 R9 2.72877 -0.00608 0.00000 -0.01547 -0.01551 2.71325 R10 2.93536 -0.00284 0.00000 -0.01024 -0.01013 2.92523 R11 2.08989 -0.00669 0.00000 -0.01979 -0.01979 2.07010 R12 2.72883 -0.00608 0.00000 -0.01548 -0.01552 2.71331 R13 2.09214 -0.00878 0.00000 -0.02609 -0.02609 2.06606 R14 2.93729 0.00094 0.00000 0.00479 0.00479 2.94207 R15 2.09215 -0.00878 0.00000 -0.02609 -0.02609 2.06606 R16 2.93736 0.00093 0.00000 0.00475 0.00475 2.94210 R17 2.08713 -0.00602 0.00000 -0.01773 -0.01773 2.06940 R18 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R19 2.92249 0.00292 0.00000 0.01430 0.01428 2.93677 R20 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R21 2.08716 -0.00603 0.00000 -0.01776 -0.01776 2.06940 R22 2.72123 -0.01404 0.00000 -0.03420 -0.03406 2.68717 R23 2.72132 -0.01403 0.00000 -0.03418 -0.03403 2.68729 R24 2.07536 -0.00357 0.00000 -0.01031 -0.01031 2.06506 R25 2.07676 -0.00298 0.00000 -0.00863 -0.00863 2.06813 A1 2.20505 -0.00452 0.00000 -0.02425 -0.02427 2.18078 A2 2.07703 0.00462 0.00000 0.03022 0.03020 2.10723 A3 2.00111 -0.00010 0.00000 -0.00597 -0.00593 1.99518 A4 2.20505 -0.00452 0.00000 -0.02426 -0.02428 2.18077 A5 2.00112 -0.00010 0.00000 -0.00596 -0.00593 1.99518 A6 2.07702 0.00462 0.00000 0.03023 0.03021 2.10723 A7 1.91417 0.00014 0.00000 -0.00339 -0.00350 1.91067 A8 1.99417 -0.00024 0.00000 -0.02972 -0.03103 1.96314 A9 1.83188 -0.00146 0.00000 0.00247 0.00222 1.83410 A10 1.95547 -0.00291 0.00000 -0.03957 -0.04101 1.91446 A11 1.94898 0.00291 0.00000 0.03660 0.03650 1.98548 A12 1.81361 0.00194 0.00000 0.04121 0.04200 1.85560 A13 1.91427 0.00012 0.00000 -0.00350 -0.00361 1.91066 A14 1.99420 -0.00024 0.00000 -0.02969 -0.03100 1.96320 A15 1.83182 -0.00145 0.00000 0.00247 0.00223 1.83405 A16 1.95532 -0.00290 0.00000 -0.03946 -0.04090 1.91441 A17 1.94924 0.00290 0.00000 0.03648 0.03638 1.98562 A18 1.81343 0.00194 0.00000 0.04129 0.04207 1.85551 A19 1.90100 -0.00118 0.00000 0.00110 0.00116 1.90217 A20 1.95872 0.00057 0.00000 0.00278 0.00269 1.96140 A21 1.87242 0.00145 0.00000 0.01376 0.01377 1.88618 A22 1.92718 -0.00051 0.00000 -0.01250 -0.01257 1.91461 A23 1.85058 0.00146 0.00000 0.00677 0.00666 1.85724 A24 1.94970 -0.00169 0.00000 -0.01084 -0.01082 1.93889 A25 1.90112 -0.00118 0.00000 0.00112 0.00119 1.90230 A26 1.95869 0.00057 0.00000 0.00282 0.00272 1.96141 A27 1.87242 0.00145 0.00000 0.01374 0.01375 1.88616 A28 1.92719 -0.00051 0.00000 -0.01251 -0.01258 1.91461 A29 1.85046 0.00146 0.00000 0.00678 0.00667 1.85713 A30 1.94973 -0.00170 0.00000 -0.01088 -0.01085 1.93888 A31 1.90653 0.00021 0.00000 0.00167 0.00173 1.90825 A32 1.92597 -0.00036 0.00000 -0.01049 -0.01053 1.91544 A33 1.91816 -0.00160 0.00000 -0.01085 -0.01086 1.90730 A34 1.85335 -0.00006 0.00000 0.00505 0.00501 1.85836 A35 1.92447 0.00121 0.00000 0.01311 0.01305 1.93753 A36 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A37 1.91819 -0.00161 0.00000 -0.01086 -0.01088 1.90731 A38 1.92595 -0.00036 0.00000 -0.01046 -0.01050 1.91545 A39 1.90653 0.00021 0.00000 0.00166 0.00172 1.90825 A40 1.93431 0.00068 0.00000 0.00219 0.00207 1.93638 A41 1.92446 0.00121 0.00000 0.01310 0.01305 1.93751 A42 1.85336 -0.00007 0.00000 0.00503 0.00499 1.85835 A43 1.90024 -0.00076 0.00000 -0.01077 -0.01054 1.88970 A44 1.90030 -0.00076 0.00000 -0.01081 -0.01057 1.88973 A45 1.85470 0.00462 0.00000 0.02654 0.02622 1.88092 A46 1.87249 0.00103 0.00000 0.01719 0.01651 1.88900 A47 1.91537 0.00086 0.00000 0.00899 0.00870 1.92407 A48 1.87235 0.00105 0.00000 0.01739 0.01671 1.88906 A49 1.91508 0.00088 0.00000 0.00922 0.00894 1.92402 A50 2.02580 -0.00741 0.00000 -0.07109 -0.07107 1.95473 D1 0.00003 0.00000 0.00000 -0.00004 -0.00003 0.00000 D2 3.14144 -0.00007 0.00000 0.00228 0.00220 -3.13955 D3 -3.14140 0.00007 0.00000 -0.00230 -0.00222 3.13957 D4 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D5 -2.15179 0.00088 0.00000 0.00582 0.00585 -2.14594 D6 -0.01237 -0.00022 0.00000 -0.00742 -0.00749 -0.01986 D7 2.13556 -0.00098 0.00000 -0.00975 -0.00980 2.12576 D8 0.98965 0.00081 0.00000 0.00790 0.00793 0.99758 D9 3.12908 -0.00029 0.00000 -0.00535 -0.00542 3.12366 D10 -1.00618 -0.00105 0.00000 -0.00767 -0.00772 -1.01390 D11 -0.98958 -0.00081 0.00000 -0.00792 -0.00795 -0.99753 D12 -3.12908 0.00029 0.00000 0.00530 0.00538 -3.12370 D13 1.00617 0.00105 0.00000 0.00767 0.00772 1.01389 D14 2.15184 -0.00088 0.00000 -0.00579 -0.00583 2.14602 D15 0.01234 0.00022 0.00000 0.00743 0.00750 0.01984 D16 -2.13559 0.00098 0.00000 0.00979 0.00984 -2.12576 D17 0.00023 0.00000 0.00000 0.00005 0.00005 0.00029 D18 -2.21175 0.00400 0.00000 0.07937 0.07902 -2.13273 D19 2.09658 0.00267 0.00000 0.04273 0.04260 2.13918 D20 2.21232 -0.00400 0.00000 -0.07934 -0.07899 2.13332 D21 0.00033 0.00000 0.00000 -0.00002 -0.00002 0.00031 D22 -1.97452 -0.00133 0.00000 -0.03666 -0.03644 -2.01097 D23 -2.09579 -0.00267 0.00000 -0.04281 -0.04269 -2.13847 D24 1.97541 0.00132 0.00000 0.03650 0.03629 2.01170 D25 0.00056 -0.00001 0.00000 -0.00014 -0.00014 0.00042 D26 -0.93876 -0.00086 0.00000 -0.00919 -0.00915 -0.94791 D27 -3.09705 -0.00044 0.00000 -0.00517 -0.00506 -3.10211 D28 1.07124 0.00101 0.00000 0.01079 0.01093 1.08217 D29 3.11067 0.00160 0.00000 0.06335 0.06271 -3.10981 D30 0.95238 0.00202 0.00000 0.06737 0.06680 1.01917 D31 -1.16251 0.00346 0.00000 0.08333 0.08279 -1.07973 D32 1.08433 -0.00085 0.00000 0.01337 0.01350 1.09783 D33 -1.07397 -0.00042 0.00000 0.01739 0.01759 -1.05638 D34 3.09433 0.00102 0.00000 0.03335 0.03358 3.12791 D35 0.25908 -0.00073 0.00000 -0.01448 -0.01421 0.24486 D36 -1.81366 -0.00155 0.00000 -0.03104 -0.03115 -1.84481 D37 2.35842 -0.00077 0.00000 -0.02814 -0.02890 2.32952 D38 0.93842 0.00085 0.00000 0.00910 0.00906 0.94748 D39 3.09676 0.00044 0.00000 0.00514 0.00502 3.10178 D40 -1.07158 -0.00101 0.00000 -0.01086 -0.01101 -1.08259 D41 -3.11101 -0.00160 0.00000 -0.06340 -0.06276 3.10942 D42 -0.95267 -0.00202 0.00000 -0.06737 -0.06680 -1.01947 D43 1.16218 -0.00347 0.00000 -0.08337 -0.08283 1.07935 D44 -1.08481 0.00084 0.00000 -0.01334 -0.01347 -1.09828 D45 1.07353 0.00043 0.00000 -0.01730 -0.01751 1.05602 D46 -3.09480 -0.00102 0.00000 -0.03330 -0.03354 -3.12834 D47 -0.26000 0.00075 0.00000 0.01471 0.01444 -0.24556 D48 1.81295 0.00154 0.00000 0.03109 0.03119 1.84414 D49 -2.35928 0.00078 0.00000 0.02830 0.02906 -2.33022 D50 0.95541 0.00019 0.00000 0.00516 0.00521 0.96062 D51 3.09380 -0.00028 0.00000 -0.00634 -0.00616 3.08763 D52 -1.15811 -0.00044 0.00000 -0.00526 -0.00514 -1.16325 D53 -1.07399 0.00014 0.00000 -0.00594 -0.00616 -1.08015 D54 1.06440 -0.00033 0.00000 -0.01744 -0.01753 1.04687 D55 3.09567 -0.00049 0.00000 -0.01636 -0.01650 3.07917 D56 3.10888 0.00081 0.00000 0.01113 0.01101 3.11989 D57 -1.03592 0.00034 0.00000 -0.00037 -0.00037 -1.03628 D58 0.99536 0.00018 0.00000 0.00071 0.00066 0.99602 D59 1.15810 0.00044 0.00000 0.00523 0.00511 1.16321 D60 -3.09382 0.00028 0.00000 0.00632 0.00614 -3.08768 D61 -0.95541 -0.00019 0.00000 -0.00522 -0.00527 -0.96067 D62 -3.09562 0.00049 0.00000 0.01635 0.01649 -3.07912 D63 -1.06435 0.00033 0.00000 0.01743 0.01753 -1.04682 D64 1.07406 -0.00014 0.00000 0.00590 0.00612 1.08018 D65 -0.99535 -0.00018 0.00000 -0.00075 -0.00070 -0.99605 D66 1.03591 -0.00034 0.00000 0.00034 0.00034 1.03625 D67 -3.10886 -0.00081 0.00000 -0.01120 -0.01107 -3.11993 D68 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D69 -2.13344 0.00109 0.00000 0.01914 0.01913 -2.11431 D70 2.10271 0.00001 0.00000 0.00350 0.00344 2.10615 D71 -2.10270 -0.00001 0.00000 -0.00342 -0.00336 -2.10606 D72 2.04705 0.00108 0.00000 0.01567 0.01572 2.06277 D73 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D74 2.13345 -0.00109 0.00000 -0.01909 -0.01908 2.11438 D75 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D76 -2.04702 -0.00109 0.00000 -0.01564 -0.01569 -2.06271 D77 0.42622 0.00031 0.00000 -0.01726 -0.01710 0.40912 D78 2.42477 0.00418 0.00000 0.02321 0.02362 2.44839 D79 -1.64326 -0.00381 0.00000 -0.04801 -0.04818 -1.69144 D80 -0.42585 -0.00031 0.00000 0.01717 0.01701 -0.40884 D81 -2.42449 -0.00417 0.00000 -0.02316 -0.02357 -2.44806 D82 1.64383 0.00379 0.00000 0.04775 0.04792 1.69176 Item Value Threshold Converged? Maximum Force 0.014040 0.000450 NO RMS Force 0.002966 0.000300 NO Maximum Displacement 0.177290 0.001800 NO RMS Displacement 0.031942 0.001200 NO Predicted change in Energy=-4.152677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621937 -0.668427 1.485191 2 1 0 -0.554299 -1.291140 2.373007 3 6 0 -0.621755 0.667450 1.485611 4 1 0 -0.553949 1.289581 2.373823 5 6 0 0.435097 -0.774967 -0.769253 6 6 0 0.435135 0.775195 -0.768959 7 6 0 -0.729682 -1.291152 0.110006 8 1 0 -0.708886 -2.383704 0.144985 9 6 0 -0.729356 1.291080 0.110822 10 1 0 -0.708300 2.383606 0.146492 11 6 0 -2.041558 0.777370 -0.551105 12 1 0 -2.903051 1.169935 -0.000723 13 1 0 -2.119800 1.170189 -1.573261 14 6 0 -2.041725 -0.776704 -0.551628 15 1 0 -2.120030 -1.168818 -1.574050 16 1 0 -2.903331 -1.169437 -0.001541 17 1 0 0.349726 -1.193633 -1.777954 18 1 0 0.349476 1.194301 -1.777435 19 8 0 1.734696 1.148710 -0.286041 20 8 0 1.734394 -1.148787 -0.285946 21 6 0 2.343358 -0.000055 0.290084 22 1 0 3.401237 -0.000153 0.016108 23 1 0 2.200931 -0.000016 1.375185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086537 0.000000 3 C 1.335878 2.151301 0.000000 4 H 2.151299 2.580721 1.086538 0.000000 5 C 2.492226 3.334537 2.877832 3.888380 0.000000 6 C 2.877958 3.888531 2.492331 3.334660 1.550162 7 C 1.513450 2.269787 2.395842 3.437431 1.547984 8 H 2.178506 2.486298 3.333828 4.299389 2.175445 9 C 2.395850 3.437439 1.513452 2.269789 2.529632 10 H 3.333838 4.299400 2.178513 2.486306 3.481742 11 C 2.872657 3.878286 2.485183 3.321226 2.931068 12 H 3.284966 4.148267 2.768753 3.342314 3.939101 13 H 3.870172 4.907338 3.442903 4.248013 3.310221 14 C 2.485187 3.321230 2.872671 3.878308 2.486365 15 H 3.442910 4.248027 3.870173 4.907345 2.707673 16 H 2.768780 3.342341 3.285021 4.148339 3.448201 17 H 3.445009 4.249382 3.880498 4.921406 1.095466 18 H 3.880481 4.921422 3.445044 4.249494 2.213996 19 O 3.463087 4.273512 2.987176 3.511782 2.371284 20 O 2.986632 3.511184 3.462452 4.272766 1.435792 21 C 3.266187 3.794982 3.265998 3.794670 2.316062 22 H 4.334827 4.782038 4.334697 4.781813 3.164666 23 H 2.903009 3.202178 2.902630 3.201516 2.883979 6 7 8 9 10 6 C 0.000000 7 C 2.529658 0.000000 8 H 3.481769 1.093309 0.000000 9 C 1.547964 2.582232 3.674999 0.000000 10 H 2.175426 3.675001 4.767310 1.093311 0.000000 11 C 2.486257 2.537098 3.500420 1.556894 2.200957 12 H 3.448115 3.285231 4.178988 2.179924 2.512290 13 H 2.707511 3.289987 4.192040 2.187255 2.534218 14 C 2.930949 1.556878 2.200949 2.537102 3.500422 15 H 3.310020 2.187253 2.534237 3.289965 4.192012 16 H 3.939020 2.179910 2.512271 3.285261 4.179018 17 H 2.213967 2.176930 2.496922 3.302377 4.197565 18 H 1.095450 3.302195 4.197374 2.176869 2.496964 19 O 1.435821 3.490407 4.316807 2.499864 2.771332 20 O 2.371304 2.499744 2.771342 3.490049 4.316429 21 C 2.316009 3.338104 3.875439 3.337774 3.874929 22 H 3.164688 4.328971 4.753002 4.328747 4.752641 23 H 2.883807 3.443284 3.957574 3.442692 3.956635 11 12 13 14 15 11 C 0.000000 12 H 1.095079 0.000000 13 H 1.097830 1.756803 0.000000 14 C 1.554074 2.198814 2.200051 0.000000 15 H 2.200050 2.925448 2.339007 1.097831 0.000000 16 H 2.198802 2.339372 2.925419 1.095080 1.756800 17 H 3.332904 4.396085 3.424633 2.719696 2.478284 18 H 2.719331 3.706242 2.477820 3.332463 3.424056 19 O 3.803714 4.646564 4.063808 4.247247 4.678549 20 O 4.247141 5.192661 4.678637 3.803696 4.064013 21 C 4.532050 5.383145 4.976073 4.532175 4.976227 22 H 5.527231 6.411976 5.863245 5.527313 5.863341 23 H 4.723731 5.414106 5.360171 4.723979 5.360485 16 17 18 19 20 16 H 0.000000 17 H 3.706563 0.000000 18 H 4.395658 2.387934 0.000000 19 O 5.192884 3.103308 2.035969 0.000000 20 O 4.646484 2.036027 3.103643 2.297498 0.000000 21 C 5.383330 3.110623 3.110737 1.421988 1.422053 22 H 6.412107 3.735608 3.735874 2.046592 2.046695 23 H 5.414463 3.846293 3.846205 2.072829 2.072846 21 22 23 21 C 0.000000 22 H 1.092781 0.000000 23 H 1.094409 1.813236 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631258 -0.668480 1.479104 2 1 0 -0.568859 -1.291233 2.367276 3 6 0 -0.631080 0.667397 1.479586 4 1 0 -0.568515 1.289488 2.368211 5 6 0 0.439058 -0.774918 -0.769069 6 6 0 0.439094 0.775244 -0.768705 7 6 0 -0.730888 -1.291143 0.103279 8 1 0 -0.710298 -2.383696 0.138331 9 6 0 -0.730568 1.291089 0.104214 10 1 0 -0.709723 2.383613 0.140058 11 6 0 -2.038842 0.777409 -0.565466 12 1 0 -2.903567 1.169949 -0.020159 13 1 0 -2.111052 1.170274 -1.588048 14 6 0 -2.039005 -0.776665 -0.566060 15 1 0 -2.111277 -1.168733 -1.588944 16 1 0 -2.903841 -1.169423 -0.021084 17 1 0 0.359640 -1.193538 -1.778275 18 1 0 0.359386 1.194396 -1.777649 19 8 0 1.735782 1.148738 -0.278111 20 8 0 1.735481 -1.148760 -0.278122 21 6 0 2.341035 -0.000053 0.301542 22 1 0 3.400512 -0.000139 0.033812 23 1 0 2.192209 -0.000064 1.385785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391207 1.1590981 1.0567495 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1550626780 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_endo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000025 0.003093 0.000002 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585292624 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039149 -0.003891083 -0.001285094 2 1 0.000087056 0.001080043 0.000857535 3 6 0.000046049 0.003891778 -0.001283775 4 1 0.000086495 -0.001079927 0.000856119 5 6 0.005298784 -0.002332554 0.001602056 6 6 0.005327027 0.002327759 0.001615034 7 6 -0.000088492 -0.000406604 0.000887504 8 1 -0.000086206 -0.000380387 -0.000025084 9 6 -0.000101821 0.000412561 0.000885293 10 1 -0.000086501 0.000380071 -0.000024741 11 6 -0.000744497 0.001044033 -0.000620926 12 1 0.000689888 -0.000213758 0.000185417 13 1 0.000554154 -0.000227980 0.000032664 14 6 -0.000747514 -0.001041142 -0.000625500 15 1 0.000555365 0.000227892 0.000032934 16 1 0.000690298 0.000212036 0.000184870 17 1 -0.001187452 0.000415545 -0.000773598 18 1 -0.001188902 -0.000415929 -0.000780199 19 8 -0.003063490 -0.005469955 0.001078983 20 8 -0.003031720 0.005486359 0.001084601 21 6 -0.007293512 -0.000012045 -0.008469990 22 1 0.002191654 -0.000004554 0.002042377 23 1 0.002054188 -0.000002158 0.002543521 ------------------------------------------------------------------- Cartesian Forces: Max 0.008469990 RMS 0.002245561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005032976 RMS 0.000915911 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.42D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3598D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01313 0.01619 Eigenvalues --- 0.01863 0.01959 0.02900 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07023 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08344 Eigenvalues --- 0.08369 0.08825 0.09272 0.09748 0.10088 Eigenvalues --- 0.11663 0.12082 0.12381 0.15460 0.16000 Eigenvalues --- 0.16860 0.18496 0.20633 0.23435 0.24212 Eigenvalues --- 0.25533 0.25746 0.27020 0.27423 0.28048 Eigenvalues --- 0.30100 0.31996 0.32907 0.32972 0.33020 Eigenvalues --- 0.33183 0.33193 0.33359 0.33381 0.33844 Eigenvalues --- 0.34373 0.34770 0.35900 0.36217 0.36252 Eigenvalues --- 0.38954 0.39028 0.51773 RFO step: Lambda=-5.07609178D-04 EMin= 3.65865734D-03 Quartic linear search produced a step of 0.17089. Iteration 1 RMS(Cart)= 0.00721286 RMS(Int)= 0.00008198 Iteration 2 RMS(Cart)= 0.00005052 RMS(Int)= 0.00006332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05326 0.00009 0.00270 -0.00140 0.00130 2.05456 R2 2.52444 0.00257 -0.00176 0.00622 0.00440 2.52884 R3 2.86001 -0.00048 -0.00031 -0.00170 -0.00204 2.85797 R4 2.05326 0.00009 0.00271 -0.00140 0.00130 2.05456 R5 2.86001 -0.00048 -0.00030 -0.00172 -0.00205 2.85796 R6 2.92938 0.00010 -0.00278 0.00524 0.00246 2.93184 R7 2.92527 -0.00016 -0.00175 0.00070 -0.00103 2.92423 R8 2.07013 0.00065 -0.00350 0.00447 0.00097 2.07111 R9 2.71325 -0.00502 -0.00265 -0.01300 -0.01567 2.69759 R10 2.92523 -0.00016 -0.00173 0.00072 -0.00099 2.92424 R11 2.07010 0.00065 -0.00338 0.00442 0.00104 2.07114 R12 2.71331 -0.00503 -0.00265 -0.01304 -0.01571 2.69760 R13 2.06606 0.00038 -0.00446 0.00413 -0.00033 2.06572 R14 2.94207 -0.00007 0.00082 -0.00101 -0.00019 2.94188 R15 2.06606 0.00038 -0.00446 0.00412 -0.00033 2.06572 R16 2.94210 -0.00007 0.00081 -0.00101 -0.00020 2.94190 R17 2.06940 -0.00053 -0.00303 0.00003 -0.00300 2.06640 R18 2.07460 -0.00015 -0.00159 0.00046 -0.00112 2.07348 R19 2.93677 0.00114 0.00244 0.00261 0.00506 2.94183 R20 2.07460 -0.00015 -0.00159 0.00046 -0.00112 2.07348 R21 2.06940 -0.00053 -0.00303 0.00004 -0.00300 2.06640 R22 2.68717 -0.00399 -0.00582 -0.00936 -0.01513 2.67203 R23 2.68729 -0.00401 -0.00582 -0.00944 -0.01521 2.67208 R24 2.06506 0.00161 -0.00176 0.00665 0.00489 2.06995 R25 2.06813 0.00226 -0.00147 0.00873 0.00725 2.07539 A1 2.18078 -0.00140 -0.00415 -0.00868 -0.01283 2.16795 A2 2.10723 0.00143 0.00516 0.00587 0.01103 2.11826 A3 1.99518 -0.00003 -0.00101 0.00281 0.00180 1.99697 A4 2.18077 -0.00140 -0.00415 -0.00866 -0.01281 2.16796 A5 1.99518 -0.00003 -0.00101 0.00279 0.00178 1.99697 A6 2.10723 0.00143 0.00516 0.00587 0.01103 2.11826 A7 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A8 1.96314 -0.00019 -0.00530 -0.00184 -0.00738 1.95576 A9 1.83410 -0.00065 0.00038 -0.00268 -0.00236 1.83174 A10 1.91446 -0.00037 -0.00701 0.00028 -0.00700 1.90745 A11 1.98548 0.00006 0.00624 -0.00601 0.00022 1.98570 A12 1.85560 0.00078 0.00718 0.00758 0.01491 1.87051 A13 1.91066 0.00037 -0.00062 0.00250 0.00187 1.91253 A14 1.96320 -0.00019 -0.00530 -0.00188 -0.00741 1.95579 A15 1.83405 -0.00065 0.00038 -0.00267 -0.00234 1.83171 A16 1.91441 -0.00037 -0.00699 0.00026 -0.00701 1.90740 A17 1.98562 0.00006 0.00622 -0.00601 0.00020 1.98582 A18 1.85551 0.00078 0.00719 0.00760 0.01494 1.87045 A19 1.90217 -0.00002 0.00020 -0.00145 -0.00123 1.90093 A20 1.96140 -0.00001 0.00046 0.00273 0.00317 1.96457 A21 1.88618 0.00029 0.00235 0.00009 0.00243 1.88862 A22 1.91461 0.00035 -0.00215 0.00411 0.00194 1.91656 A23 1.85724 -0.00085 0.00114 -0.00792 -0.00681 1.85044 A24 1.93889 0.00019 -0.00185 0.00174 -0.00011 1.93878 A25 1.90230 -0.00002 0.00020 -0.00153 -0.00131 1.90099 A26 1.96141 -0.00001 0.00047 0.00272 0.00317 1.96458 A27 1.88616 0.00029 0.00235 0.00009 0.00243 1.88859 A28 1.91461 0.00035 -0.00215 0.00412 0.00196 1.91657 A29 1.85713 -0.00085 0.00114 -0.00786 -0.00674 1.85039 A30 1.93888 0.00019 -0.00185 0.00175 -0.00010 1.93877 A31 1.90825 -0.00025 0.00029 -0.00366 -0.00336 1.90490 A32 1.91544 -0.00019 -0.00180 -0.00205 -0.00386 1.91158 A33 1.90730 0.00017 -0.00186 0.00315 0.00129 1.90859 A34 1.85836 0.00031 0.00086 0.00499 0.00584 1.86419 A35 1.93753 -0.00001 0.00223 -0.00105 0.00117 1.93870 A36 1.93638 -0.00003 0.00035 -0.00149 -0.00116 1.93522 A37 1.90731 0.00017 -0.00186 0.00314 0.00127 1.90859 A38 1.91545 -0.00019 -0.00179 -0.00206 -0.00386 1.91159 A39 1.90825 -0.00025 0.00029 -0.00366 -0.00336 1.90489 A40 1.93638 -0.00003 0.00035 -0.00149 -0.00116 1.93522 A41 1.93751 -0.00001 0.00223 -0.00103 0.00119 1.93870 A42 1.85835 0.00031 0.00085 0.00500 0.00584 1.86419 A43 1.88970 0.00053 -0.00180 0.00364 0.00189 1.89159 A44 1.88973 0.00053 -0.00181 0.00363 0.00188 1.89161 A45 1.88092 0.00033 0.00448 -0.00023 0.00417 1.88509 A46 1.88900 0.00063 0.00282 0.00631 0.00894 1.89794 A47 1.92407 0.00047 0.00149 0.00401 0.00541 1.92948 A48 1.88906 0.00062 0.00286 0.00621 0.00888 1.89795 A49 1.92402 0.00047 0.00153 0.00395 0.00538 1.92940 A50 1.95473 -0.00242 -0.01215 -0.01951 -0.03164 1.92309 D1 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D2 -3.13955 -0.00003 0.00038 -0.00108 -0.00071 -3.14026 D3 3.13957 0.00003 -0.00038 0.00108 0.00071 3.14028 D4 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D5 -2.14594 -0.00042 0.00100 -0.00307 -0.00207 -2.14801 D6 -0.01986 0.00000 -0.00128 0.00293 0.00163 -0.01822 D7 2.12576 0.00043 -0.00167 0.00698 0.00531 2.13107 D8 0.99758 -0.00045 0.00135 -0.00409 -0.00274 0.99485 D9 3.12366 -0.00003 -0.00093 0.00191 0.00097 3.12463 D10 -1.01390 0.00041 -0.00132 0.00597 0.00464 -1.00926 D11 -0.99753 0.00045 -0.00136 0.00405 0.00269 -0.99483 D12 -3.12370 0.00003 0.00092 -0.00191 -0.00097 -3.12467 D13 1.01389 -0.00041 0.00132 -0.00597 -0.00465 1.00924 D14 2.14602 0.00043 -0.00100 0.00304 0.00204 2.14806 D15 0.01984 0.00000 0.00128 -0.00292 -0.00162 0.01822 D16 -2.12576 -0.00043 0.00168 -0.00698 -0.00530 -2.13105 D17 0.00029 0.00000 0.00001 -0.00014 -0.00013 0.00016 D18 -2.13273 0.00034 0.01350 -0.00097 0.01246 -2.12027 D19 2.13918 -0.00012 0.00728 -0.00752 -0.00026 2.13892 D20 2.13332 -0.00034 -0.01350 0.00073 -0.01269 2.12063 D21 0.00031 0.00000 0.00000 -0.00010 -0.00011 0.00020 D22 -2.01097 -0.00045 -0.00623 -0.00665 -0.01283 -2.02380 D23 -2.13847 0.00012 -0.00729 0.00727 0.00000 -2.13847 D24 2.01170 0.00045 0.00620 0.00644 0.01259 2.02428 D25 0.00042 0.00000 -0.00002 -0.00011 -0.00014 0.00028 D26 -0.94791 0.00020 -0.00156 0.00430 0.00275 -0.94516 D27 -3.10211 0.00000 -0.00086 -0.00081 -0.00165 -3.10376 D28 1.08217 0.00008 0.00187 -0.00051 0.00139 1.08357 D29 -3.10981 0.00044 0.01072 0.00477 0.01537 -3.09444 D30 1.01917 0.00024 0.01141 -0.00034 0.01097 1.03014 D31 -1.07973 0.00031 0.01415 -0.00004 0.01401 -1.06571 D32 1.09783 -0.00033 0.00231 -0.00115 0.00117 1.09900 D33 -1.05638 -0.00053 0.00301 -0.00627 -0.00323 -1.05961 D34 3.12791 -0.00046 0.00574 -0.00596 -0.00018 3.12773 D35 0.24486 -0.00013 -0.00243 -0.00191 -0.00428 0.24058 D36 -1.84481 -0.00018 -0.00532 0.00021 -0.00512 -1.84993 D37 2.32952 -0.00029 -0.00494 -0.00173 -0.00681 2.32271 D38 0.94748 -0.00020 0.00155 -0.00409 -0.00255 0.94493 D39 3.10178 0.00000 0.00086 0.00098 0.00181 3.10359 D40 -1.08259 -0.00008 -0.00188 0.00073 -0.00119 -1.08377 D41 3.10942 -0.00044 -0.01072 -0.00460 -0.01520 3.09422 D42 -1.01947 -0.00024 -0.01141 0.00046 -0.01084 -1.03031 D43 1.07935 -0.00031 -0.01415 0.00022 -0.01384 1.06551 D44 -1.09828 0.00033 -0.00230 0.00133 -0.00099 -1.09927 D45 1.05602 0.00053 -0.00299 0.00639 0.00337 1.05939 D46 -3.12834 0.00046 -0.00573 0.00614 0.00037 -3.12797 D47 -0.24556 0.00013 0.00247 0.00210 0.00452 -0.24105 D48 1.84414 0.00019 0.00533 0.00003 0.00537 1.84952 D49 -2.33022 0.00029 0.00497 0.00195 0.00706 -2.32316 D50 0.96062 -0.00026 0.00089 -0.00557 -0.00468 0.95594 D51 3.08763 -0.00032 -0.00105 -0.00672 -0.00775 3.07989 D52 -1.16325 -0.00020 -0.00088 -0.00398 -0.00483 -1.16808 D53 -1.08015 0.00006 -0.00105 0.00015 -0.00094 -1.08109 D54 1.04687 0.00000 -0.00300 -0.00100 -0.00401 1.04286 D55 3.07917 0.00012 -0.00282 0.00175 -0.00110 3.07807 D56 3.11989 0.00004 0.00188 -0.00096 0.00089 3.12078 D57 -1.03628 -0.00001 -0.00006 -0.00211 -0.00217 -1.03846 D58 0.99602 0.00010 0.00011 0.00064 0.00074 0.99676 D59 1.16321 0.00020 0.00087 0.00391 0.00477 1.16797 D60 -3.08768 0.00032 0.00105 0.00666 0.00768 -3.07999 D61 -0.96067 0.00026 -0.00090 0.00553 0.00463 -0.95605 D62 -3.07912 -0.00012 0.00282 -0.00187 0.00097 -3.07815 D63 -1.04682 0.00000 0.00300 0.00088 0.00389 -1.04293 D64 1.08018 -0.00006 0.00105 -0.00025 0.00083 1.08101 D65 -0.99605 -0.00010 -0.00012 -0.00070 -0.00081 -0.99686 D66 1.03625 0.00001 0.00006 0.00205 0.00211 1.03836 D67 -3.11993 -0.00004 -0.00189 0.00092 -0.00095 -3.12088 D68 0.00005 0.00000 0.00001 0.00002 0.00003 0.00008 D69 -2.11431 0.00015 0.00327 0.00148 0.00475 -2.10956 D70 2.10615 -0.00021 0.00059 -0.00314 -0.00256 2.10359 D71 -2.10606 0.00021 -0.00057 0.00319 0.00263 -2.10343 D72 2.06277 0.00036 0.00269 0.00465 0.00734 2.07011 D73 0.00004 0.00000 0.00000 0.00003 0.00003 0.00007 D74 2.11438 -0.00015 -0.00326 -0.00141 -0.00467 2.10971 D75 0.00002 0.00000 0.00000 0.00005 0.00005 0.00007 D76 -2.06271 -0.00036 -0.00268 -0.00457 -0.00726 -2.06997 D77 0.40912 -0.00005 -0.00292 -0.00327 -0.00617 0.40295 D78 2.44839 0.00120 0.00404 0.00724 0.01139 2.45979 D79 -1.69144 -0.00109 -0.00823 -0.01028 -0.01858 -1.71001 D80 -0.40884 0.00005 0.00291 0.00319 0.00608 -0.40276 D81 -2.44806 -0.00120 -0.00403 -0.00738 -0.01152 -2.45959 D82 1.69176 0.00109 0.00819 0.01025 0.01850 1.71026 Item Value Threshold Converged? Maximum Force 0.005033 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029632 0.001800 NO RMS Displacement 0.007226 0.001200 NO Predicted change in Energy=-3.580982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621895 -0.669526 1.486471 2 1 0 -0.553052 -1.281141 2.382713 3 6 0 -0.621743 0.668678 1.486871 4 1 0 -0.552770 1.279747 2.383476 5 6 0 0.433437 -0.775592 -0.766123 6 6 0 0.433503 0.775873 -0.765767 7 6 0 -0.729307 -1.294307 0.113380 8 1 0 -0.709605 -2.386747 0.146963 9 6 0 -0.729055 1.294296 0.114159 10 1 0 -0.709149 2.386712 0.148387 11 6 0 -2.036952 0.778689 -0.554529 12 1 0 -2.898375 1.171848 -0.007624 13 1 0 -2.104846 1.170106 -1.577324 14 6 0 -2.037066 -0.778062 -0.555056 15 1 0 -2.104949 -1.168777 -1.578121 16 1 0 -2.898587 -1.171466 -0.008482 17 1 0 0.334046 -1.186926 -1.777113 18 1 0 0.333941 1.187712 -1.776552 19 8 0 1.726706 1.143954 -0.286269 20 8 0 1.726459 -1.144042 -0.286433 21 6 0 2.334397 -0.000135 0.280398 22 1 0 3.397881 -0.000222 0.018036 23 1 0 2.213374 -0.000246 1.371956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087227 0.000000 3 C 1.338204 2.146869 0.000000 4 H 2.146873 2.560888 1.087227 0.000000 5 C 2.489810 3.338249 2.876683 3.888058 0.000000 6 C 2.876738 3.888126 2.489862 3.338316 1.551465 7 C 1.512372 2.276206 2.398200 3.436606 1.547438 8 H 2.179638 2.499091 3.337469 4.297647 2.176256 9 C 2.398191 3.436595 1.512366 2.276200 2.531940 10 H 3.337465 4.297641 2.179638 2.499089 3.484537 11 C 2.874960 3.882299 2.486410 3.329525 2.926325 12 H 3.287147 4.151073 2.769431 3.351249 3.933041 13 H 3.869138 4.909030 3.440977 4.255456 3.299495 14 C 2.486428 3.329546 2.875007 3.882356 2.479504 15 H 3.440992 4.255493 3.869150 4.909051 2.693944 16 H 2.769504 3.351325 3.287283 4.151237 3.439930 17 H 3.439841 4.254406 3.874325 4.917461 1.095982 18 H 3.874310 4.917467 3.439864 4.254476 2.210301 19 O 3.456478 4.266362 2.980792 3.513117 2.363781 20 O 2.980457 3.512735 3.456098 4.265918 1.427503 21 C 3.262263 3.794479 3.262155 3.794308 2.304384 22 H 4.331613 4.779364 4.331544 4.779254 3.162915 23 H 2.915442 3.211765 2.915228 3.211403 2.888030 6 7 8 9 10 6 C 0.000000 7 C 2.531931 0.000000 8 H 3.484529 1.093133 0.000000 9 C 1.547440 2.588603 3.681240 0.000000 10 H 2.176266 3.681241 4.773459 1.093134 0.000000 11 C 2.479470 2.540344 3.503416 1.556788 2.200657 12 H 3.439910 3.286551 4.180695 2.176183 2.508574 13 H 2.693930 3.289973 4.191786 2.183882 2.531043 14 C 2.926230 1.556776 2.200648 2.540356 3.503425 15 H 3.299291 2.183878 2.531077 3.289927 4.191729 16 H 3.932992 2.176170 2.508528 3.286623 4.180775 17 H 2.210270 2.171684 2.496166 3.295991 4.191265 18 H 1.095998 3.295870 4.191140 2.171661 2.496204 19 O 1.427507 3.483796 4.311513 2.492731 2.768892 20 O 2.363805 2.492633 2.768855 3.483607 4.311320 21 C 2.304354 3.330024 3.870358 3.329854 3.870096 22 H 3.162943 4.326364 4.752217 4.326270 4.752067 23 H 2.887934 3.452243 3.967342 3.451925 3.966842 11 12 13 14 15 11 C 0.000000 12 H 1.093494 0.000000 13 H 1.097236 1.758877 0.000000 14 C 1.556750 2.200837 2.201132 0.000000 15 H 2.201133 2.928227 2.338883 1.097237 0.000000 16 H 2.200837 2.343314 2.928182 1.093494 1.758873 17 H 3.313605 4.375322 3.397603 2.698659 2.447166 18 H 2.698476 3.684729 2.446975 3.313306 3.397145 19 O 3.790844 4.633550 4.043303 4.234663 4.658238 20 O 4.234623 5.179785 4.658388 3.790808 4.043359 21 C 4.518004 5.370140 4.952522 4.518057 4.952535 22 H 5.520139 6.404470 5.847636 5.520156 5.847595 23 H 4.731105 5.422825 5.358638 4.731239 5.358762 16 17 18 19 20 16 H 0.000000 17 H 3.684862 0.000000 18 H 4.375046 2.374638 0.000000 19 O 5.179929 3.097599 2.040258 0.000000 20 O 4.633472 2.040289 3.097844 2.287996 0.000000 21 C 5.370250 3.105355 3.105454 1.413980 1.414004 22 H 6.404531 3.744050 3.744257 2.048064 2.048091 23 H 5.423054 3.854441 3.854428 2.072619 2.072585 21 22 23 21 C 0.000000 22 H 1.095368 0.000000 23 H 1.098247 1.798931 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629828 -0.669386 1.480561 2 1 0 -0.566326 -1.280904 2.377263 3 6 0 -0.629724 0.668819 1.480823 4 1 0 -0.566138 1.279984 2.377760 5 6 0 0.438966 -0.775649 -0.765667 6 6 0 0.438975 0.775816 -0.765473 7 6 0 -0.729001 -1.294314 0.106917 8 1 0 -0.709461 -2.386750 0.140732 9 6 0 -0.728844 1.294289 0.107428 10 1 0 -0.709182 2.386710 0.141660 11 6 0 -2.032699 0.778565 -0.569020 12 1 0 -2.897392 1.171751 -0.027319 13 1 0 -2.094486 1.169874 -1.592244 14 6 0 -2.032755 -0.778185 -0.569385 15 1 0 -2.094502 -1.169009 -1.592797 16 1 0 -2.897517 -1.171563 -0.027934 17 1 0 0.345640 -1.187092 -1.777191 18 1 0 0.345449 1.187546 -1.776879 19 8 0 1.729274 1.143993 -0.278286 20 8 0 1.729108 -1.144003 -0.278212 21 6 0 2.333604 -0.000015 0.292126 22 1 0 3.398638 -0.000091 0.036132 23 1 0 2.206053 -0.000017 1.382941 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388132 1.1641922 1.0614398 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1306833716 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_endo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 -0.000113 -0.000017 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670568 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156172 -0.001023385 -0.000226049 2 1 0.000026194 0.000409152 -0.000181435 3 6 -0.000155321 0.001021687 -0.000224993 4 1 0.000026053 -0.000409648 -0.000181513 5 6 0.001279555 -0.001189917 0.000424843 6 6 0.001288153 0.001194770 0.000409952 7 6 -0.000279572 0.000617704 0.000757154 8 1 0.000007410 -0.000481579 0.000035214 9 6 -0.000282367 -0.000618275 0.000754395 10 1 0.000008049 0.000481261 0.000034586 11 6 0.000019806 -0.000314632 -0.000029878 12 1 -0.000457763 -0.000082366 0.000175808 13 1 -0.000016473 -0.000056833 -0.000164904 14 6 0.000017591 0.000316608 -0.000028750 15 1 -0.000015479 0.000056819 -0.000164681 16 1 -0.000458943 0.000082788 0.000175453 17 1 0.000102001 -0.000156647 -0.000575599 18 1 0.000103013 0.000150034 -0.000565482 19 8 -0.001057184 -0.000980658 -0.000139919 20 8 -0.001048102 0.000988208 -0.000146687 21 6 0.000232716 -0.000009122 -0.000776267 22 1 0.000707566 0.000000896 -0.000121243 23 1 0.000109270 0.000003134 0.000759995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288153 RMS 0.000526093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835345 RMS 0.000254381 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.78D-04 DEPred=-3.58D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 8.4853D-01 2.5839D-01 Trust test= 1.06D+00 RLast= 8.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07469 0.07569 0.07740 0.07808 0.08306 Eigenvalues --- 0.08389 0.08822 0.09069 0.09862 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14948 0.16000 Eigenvalues --- 0.16846 0.18518 0.20505 0.23417 0.24220 Eigenvalues --- 0.25543 0.25599 0.27290 0.27651 0.28063 Eigenvalues --- 0.30084 0.32563 0.32907 0.33013 0.33091 Eigenvalues --- 0.33181 0.33193 0.33357 0.33381 0.33844 Eigenvalues --- 0.34070 0.35483 0.35893 0.36217 0.36483 Eigenvalues --- 0.37859 0.39039 0.51523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20708515D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07232 -0.07232 Iteration 1 RMS(Cart)= 0.00576619 RMS(Int)= 0.00002413 Iteration 2 RMS(Cart)= 0.00002861 RMS(Int)= 0.00000537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05372 R2 2.52884 0.00034 0.00032 0.00049 0.00081 2.52965 R3 2.85797 -0.00049 -0.00015 -0.00170 -0.00184 2.85612 R4 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05372 R5 2.85796 -0.00049 -0.00015 -0.00168 -0.00183 2.85613 R6 2.93184 0.00064 0.00018 0.00271 0.00289 2.93473 R7 2.92423 0.00084 -0.00007 0.00326 0.00318 2.92742 R8 2.07111 0.00058 0.00007 0.00162 0.00169 2.07279 R9 2.69759 -0.00072 -0.00113 -0.00203 -0.00316 2.69443 R10 2.92424 0.00083 -0.00007 0.00325 0.00318 2.92742 R11 2.07114 0.00057 0.00007 0.00158 0.00166 2.07280 R12 2.69760 -0.00072 -0.00114 -0.00204 -0.00318 2.69442 R13 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R14 2.94188 0.00045 -0.00001 0.00167 0.00166 2.94354 R15 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R16 2.94190 0.00045 -0.00001 0.00166 0.00165 2.94355 R17 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R18 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R19 2.94183 -0.00027 0.00037 -0.00131 -0.00095 2.94089 R20 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R21 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R22 2.67203 -0.00006 -0.00109 -0.00045 -0.00155 2.67049 R23 2.67208 -0.00006 -0.00110 -0.00046 -0.00156 2.67052 R24 2.06995 0.00072 0.00035 0.00209 0.00244 2.07239 R25 2.07539 0.00075 0.00052 0.00219 0.00271 2.07810 A1 2.16795 -0.00028 -0.00093 -0.00190 -0.00283 2.16512 A2 2.11826 0.00021 0.00080 0.00181 0.00261 2.12087 A3 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A4 2.16796 -0.00028 -0.00093 -0.00191 -0.00284 2.16512 A5 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A6 2.11826 0.00021 0.00080 0.00181 0.00261 2.12087 A7 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A8 1.95576 0.00007 -0.00053 -0.00083 -0.00136 1.95440 A9 1.83174 -0.00026 -0.00017 -0.00080 -0.00099 1.83076 A10 1.90745 0.00001 -0.00051 0.00030 -0.00022 1.90724 A11 1.98570 0.00044 0.00002 0.00324 0.00326 1.98896 A12 1.87051 -0.00010 0.00108 -0.00098 0.00010 1.87061 A13 1.91253 -0.00016 0.00014 -0.00096 -0.00083 1.91170 A14 1.95579 0.00007 -0.00054 -0.00083 -0.00137 1.95442 A15 1.83171 -0.00025 -0.00017 -0.00078 -0.00096 1.83075 A16 1.90740 0.00001 -0.00051 0.00032 -0.00020 1.90721 A17 1.98582 0.00044 0.00001 0.00319 0.00321 1.98903 A18 1.87045 -0.00010 0.00108 -0.00095 0.00013 1.87058 A19 1.90093 0.00010 -0.00009 0.00044 0.00035 1.90129 A20 1.96457 0.00001 0.00023 -0.00035 -0.00013 1.96445 A21 1.88862 -0.00017 0.00018 -0.00059 -0.00042 1.88820 A22 1.91656 -0.00010 0.00014 -0.00032 -0.00018 1.91638 A23 1.85044 0.00011 -0.00049 0.00113 0.00064 1.85108 A24 1.93878 0.00006 -0.00001 -0.00020 -0.00021 1.93857 A25 1.90099 0.00010 -0.00009 0.00043 0.00034 1.90133 A26 1.96458 0.00001 0.00023 -0.00035 -0.00012 1.96446 A27 1.88859 -0.00017 0.00018 -0.00059 -0.00041 1.88818 A28 1.91657 -0.00010 0.00014 -0.00034 -0.00019 1.91637 A29 1.85039 0.00011 -0.00049 0.00115 0.00066 1.85105 A30 1.93877 0.00006 -0.00001 -0.00021 -0.00021 1.93856 A31 1.90490 0.00016 -0.00024 0.00206 0.00182 1.90671 A32 1.91158 0.00001 -0.00028 0.00045 0.00017 1.91175 A33 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A34 1.86419 0.00004 0.00042 0.00050 0.00092 1.86512 A35 1.93870 -0.00022 0.00008 -0.00195 -0.00187 1.93683 A36 1.93522 -0.00003 -0.00008 -0.00094 -0.00102 1.93420 A37 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A38 1.91159 0.00000 -0.00028 0.00043 0.00015 1.91174 A39 1.90489 0.00016 -0.00024 0.00208 0.00183 1.90673 A40 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A41 1.93870 -0.00022 0.00009 -0.00195 -0.00186 1.93683 A42 1.86419 0.00004 0.00042 0.00050 0.00092 1.86511 A43 1.89159 0.00062 0.00014 0.00438 0.00449 1.89608 A44 1.89161 0.00062 0.00014 0.00438 0.00448 1.89609 A45 1.88509 -0.00062 0.00030 -0.00110 -0.00083 1.88426 A46 1.89794 0.00026 0.00065 0.00132 0.00197 1.89991 A47 1.92948 0.00011 0.00039 0.00005 0.00045 1.92993 A48 1.89795 0.00027 0.00064 0.00134 0.00198 1.89993 A49 1.92940 0.00011 0.00039 0.00010 0.00050 1.92990 A50 1.92309 -0.00013 -0.00229 -0.00165 -0.00394 1.91915 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 -3.14026 0.00001 -0.00005 -0.00137 -0.00141 3.14151 D3 3.14028 -0.00001 0.00005 0.00135 0.00140 -3.14150 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D5 -2.14801 0.00007 -0.00015 0.00215 0.00200 -2.14600 D6 -0.01822 0.00002 0.00012 0.00182 0.00194 -0.01629 D7 2.13107 -0.00002 0.00038 0.00090 0.00129 2.13235 D8 0.99485 0.00008 -0.00020 0.00085 0.00065 0.99549 D9 3.12463 0.00003 0.00007 0.00051 0.00058 3.12521 D10 -1.00926 -0.00001 0.00034 -0.00040 -0.00007 -1.00933 D11 -0.99483 -0.00008 0.00019 -0.00085 -0.00065 -0.99548 D12 -3.12467 -0.00003 -0.00007 -0.00049 -0.00056 -3.12523 D13 1.00924 0.00001 -0.00034 0.00042 0.00009 1.00932 D14 2.14806 -0.00007 0.00015 -0.00217 -0.00202 2.14604 D15 0.01822 -0.00002 -0.00012 -0.00181 -0.00193 0.01629 D16 -2.13105 0.00002 -0.00038 -0.00090 -0.00129 -2.13234 D17 0.00016 0.00000 -0.00001 -0.00005 -0.00006 0.00010 D18 -2.12027 0.00005 0.00090 0.00078 0.00168 -2.11859 D19 2.13892 0.00028 -0.00002 0.00277 0.00275 2.14167 D20 2.12063 -0.00005 -0.00092 -0.00088 -0.00180 2.11883 D21 0.00020 0.00000 -0.00001 -0.00006 -0.00006 0.00014 D22 -2.02380 0.00023 -0.00093 0.00194 0.00101 -2.02279 D23 -2.13847 -0.00029 0.00000 -0.00291 -0.00291 -2.14139 D24 2.02428 -0.00024 0.00091 -0.00209 -0.00118 2.02310 D25 0.00028 0.00000 -0.00001 -0.00010 -0.00011 0.00018 D26 -0.94516 0.00005 0.00020 -0.00020 0.00000 -0.94515 D27 -3.10376 0.00004 -0.00012 0.00016 0.00005 -3.10371 D28 1.08357 -0.00004 0.00010 -0.00008 0.00002 1.08359 D29 -3.09444 0.00006 0.00111 0.00126 0.00236 -3.09208 D30 1.03014 0.00005 0.00079 0.00162 0.00241 1.03255 D31 -1.06571 -0.00003 0.00101 0.00137 0.00239 -1.06333 D32 1.09900 -0.00010 0.00008 0.00017 0.00025 1.09925 D33 -1.05961 -0.00012 -0.00023 0.00053 0.00029 -1.05931 D34 3.12773 -0.00020 -0.00001 0.00029 0.00027 3.12799 D35 0.24058 -0.00007 -0.00031 -0.00730 -0.00762 0.23296 D36 -1.84993 0.00005 -0.00037 -0.00741 -0.00779 -1.85772 D37 2.32271 -0.00017 -0.00049 -0.00912 -0.00963 2.31308 D38 0.94493 -0.00005 -0.00018 0.00026 0.00007 0.94500 D39 3.10359 -0.00004 0.00013 -0.00011 0.00001 3.10360 D40 -1.08377 0.00004 -0.00009 0.00013 0.00004 -1.08373 D41 3.09422 -0.00007 -0.00110 -0.00120 -0.00230 3.09192 D42 -1.03031 -0.00005 -0.00078 -0.00157 -0.00236 -1.03267 D43 1.06551 0.00003 -0.00100 -0.00133 -0.00233 1.06319 D44 -1.09927 0.00010 -0.00007 -0.00010 -0.00016 -1.09943 D45 1.05939 0.00012 0.00024 -0.00047 -0.00022 1.05917 D46 -3.12797 0.00019 0.00003 -0.00023 -0.00019 -3.12816 D47 -0.24105 0.00007 0.00033 0.00746 0.00779 -0.23325 D48 1.84952 -0.00004 0.00039 0.00754 0.00794 1.85746 D49 -2.32316 0.00017 0.00051 0.00927 0.00979 -2.31337 D50 0.95594 -0.00001 -0.00034 0.00031 -0.00003 0.95591 D51 3.07989 -0.00001 -0.00056 -0.00060 -0.00116 3.07872 D52 -1.16808 0.00013 -0.00035 0.00143 0.00108 -1.16701 D53 -1.08109 -0.00010 -0.00007 -0.00049 -0.00056 -1.08166 D54 1.04286 -0.00010 -0.00029 -0.00141 -0.00170 1.04116 D55 3.07807 0.00004 -0.00008 0.00062 0.00054 3.07861 D56 3.12078 -0.00008 0.00006 -0.00068 -0.00061 3.12017 D57 -1.03846 -0.00008 -0.00016 -0.00159 -0.00175 -1.04021 D58 0.99676 0.00006 0.00005 0.00044 0.00049 0.99725 D59 1.16797 -0.00012 0.00034 -0.00139 -0.00105 1.16692 D60 -3.07999 0.00001 0.00056 0.00064 0.00119 -3.07880 D61 -0.95605 0.00001 0.00033 -0.00026 0.00007 -0.95598 D62 -3.07815 -0.00004 0.00007 -0.00059 -0.00052 -3.07867 D63 -1.04293 0.00010 0.00028 0.00144 0.00172 -1.04121 D64 1.08101 0.00010 0.00006 0.00054 0.00060 1.08161 D65 -0.99686 -0.00006 -0.00006 -0.00041 -0.00047 -0.99733 D66 1.03836 0.00008 0.00015 0.00162 0.00177 1.04013 D67 -3.12088 0.00008 -0.00007 0.00071 0.00065 -3.12023 D68 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00005 D69 -2.10956 -0.00002 0.00034 0.00006 0.00040 -2.10916 D70 2.10359 0.00009 -0.00019 0.00130 0.00111 2.10470 D71 -2.10343 -0.00009 0.00019 -0.00134 -0.00114 -2.10458 D72 2.07011 -0.00011 0.00053 -0.00125 -0.00072 2.06940 D73 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00007 D74 2.10971 0.00002 -0.00034 -0.00010 -0.00043 2.10927 D75 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D76 -2.06997 0.00011 -0.00053 0.00123 0.00071 -2.06926 D77 0.40295 -0.00028 -0.00045 -0.01307 -0.01351 0.38944 D78 2.45979 -0.00016 0.00082 -0.01136 -0.01054 2.44925 D79 -1.71001 -0.00009 -0.00134 -0.01253 -0.01387 -1.72388 D80 -0.40276 0.00028 0.00044 0.01300 0.01344 -0.38932 D81 -2.45959 0.00016 -0.00083 0.01131 0.01048 -2.44911 D82 1.71026 0.00008 0.00134 0.01243 0.01376 1.72402 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045430 0.001800 NO RMS Displacement 0.005765 0.001200 NO Predicted change in Energy=-3.078581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628109 -0.669729 1.487848 2 1 0 -0.560305 -1.278540 2.385541 3 6 0 -0.627979 0.668902 1.488239 4 1 0 -0.560065 1.277176 2.386288 5 6 0 0.434965 -0.776343 -0.762080 6 6 0 0.435049 0.776650 -0.761699 7 6 0 -0.731745 -1.294430 0.115505 8 1 0 -0.712658 -2.387516 0.149602 9 6 0 -0.731517 1.294427 0.116262 10 1 0 -0.712240 2.387489 0.150990 11 6 0 -2.038529 0.778432 -0.555877 12 1 0 -2.902861 1.169877 -0.011353 13 1 0 -2.103616 1.168824 -1.579387 14 6 0 -2.038644 -0.777817 -0.556369 15 1 0 -2.103725 -1.167545 -1.580133 16 1 0 -2.903071 -1.169482 -0.012155 17 1 0 0.336385 -1.186616 -1.774549 18 1 0 0.336373 1.187445 -1.773948 19 8 0 1.727098 1.142949 -0.282730 20 8 0 1.726891 -1.143026 -0.283062 21 6 0 2.342693 -0.000165 0.275265 22 1 0 3.404586 -0.000203 0.001323 23 1 0 2.237415 -0.000332 1.369897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086784 0.000000 3 C 1.338631 2.145288 0.000000 4 H 2.145288 2.555715 1.086784 0.000000 5 C 2.490716 3.339203 2.877937 3.888347 0.000000 6 C 2.877982 3.888400 2.490755 3.339251 1.552993 7 C 1.511396 2.276556 2.397883 3.434980 1.549123 8 H 2.179183 2.500492 3.337785 4.296045 2.178091 9 C 2.397885 3.434981 1.511397 2.276556 2.533822 10 H 3.337791 4.296052 2.179191 2.500501 3.487063 11 C 2.874590 3.881780 2.485972 3.330305 2.928826 12 H 3.287287 4.150592 2.770350 3.353936 3.936045 13 H 3.868505 4.908365 3.440603 4.256861 3.300918 14 C 2.485984 3.330322 2.874612 3.881806 2.482148 15 H 3.440606 4.256881 3.868497 4.908364 2.695774 16 H 2.770418 3.354012 3.287382 4.150703 3.443753 17 H 3.441025 4.256624 3.875400 4.917972 1.096875 18 H 3.875388 4.917973 3.441036 4.256667 2.211348 19 O 3.459443 4.267960 2.984533 3.517497 2.362851 20 O 2.984318 3.517253 3.459191 4.267666 1.425828 21 C 3.277855 3.809842 3.277782 3.809727 2.306071 22 H 4.349787 4.799895 4.349736 4.799814 3.162882 23 H 2.945035 3.239225 2.944888 3.238977 2.897645 6 7 8 9 10 6 C 0.000000 7 C 2.533825 0.000000 8 H 3.487068 1.093783 0.000000 9 C 1.549124 2.588857 3.682142 0.000000 10 H 2.178090 3.682142 4.775004 1.093783 0.000000 11 C 2.482127 2.540708 3.504121 1.557659 2.201764 12 H 3.443732 3.286738 4.180662 2.178654 2.511525 13 H 2.695780 3.289728 4.191863 2.184870 2.532839 14 C 2.928768 1.557655 2.201764 2.540710 3.504121 15 H 3.300772 2.184861 2.532860 3.289683 4.191811 16 H 3.936025 2.178662 2.511510 3.286790 4.180717 17 H 2.211337 2.173667 2.499002 3.297143 4.193034 18 H 1.096876 3.297061 4.192953 2.173644 2.499016 19 O 1.425826 3.485013 4.313177 2.495381 2.772609 20 O 2.362860 2.495330 2.772607 3.484883 4.313038 21 C 2.306046 3.339583 3.879485 3.339464 3.879298 22 H 3.162888 4.335585 4.761612 4.335508 4.761484 23 H 2.897573 3.473342 3.986313 3.473119 3.985961 11 12 13 14 15 11 C 0.000000 12 H 1.093986 0.000000 13 H 1.097367 1.759979 0.000000 14 C 1.556250 2.199415 2.200045 0.000000 15 H 2.200041 2.926300 2.336369 1.097368 0.000000 16 H 2.199417 2.339359 2.926264 1.093986 1.759975 17 H 3.314633 4.376601 3.397026 2.700341 2.447917 18 H 2.700212 3.687775 2.447804 3.314431 3.396707 19 O 3.793076 4.637984 4.044299 4.236158 4.657987 20 O 4.236133 5.182466 4.658100 3.793063 4.044331 21 C 4.526822 5.382099 4.957412 4.526861 4.957410 22 H 5.526685 6.415071 5.848552 5.526704 5.848520 23 H 4.753817 5.449741 5.376779 4.753910 5.376854 16 17 18 19 20 16 H 0.000000 17 H 3.687873 0.000000 18 H 4.376416 2.374060 0.000000 19 O 5.182568 3.096204 2.039566 0.000000 20 O 4.637957 2.039593 3.096349 2.285975 0.000000 21 C 5.382189 3.103977 3.104032 1.413162 1.413178 22 H 6.415134 3.738336 3.738453 2.049744 2.049776 23 H 5.449916 3.861182 3.861158 2.073328 2.073320 21 22 23 21 C 0.000000 22 H 1.096659 0.000000 23 H 1.099683 1.798689 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636795 -0.669517 1.480371 2 1 0 -0.575092 -1.278183 2.378601 3 6 0 -0.636726 0.669114 1.480551 4 1 0 -0.574966 1.277532 2.378946 5 6 0 0.441610 -0.776439 -0.762235 6 6 0 0.441624 0.776555 -0.762099 7 6 0 -0.731039 -1.294439 0.107451 8 1 0 -0.712138 -2.387518 0.141850 9 6 0 -0.730926 1.294419 0.107801 10 1 0 -0.711934 2.387487 0.142488 11 6 0 -2.033300 0.778261 -0.573158 12 1 0 -2.901344 1.169753 -0.034606 13 1 0 -2.091419 1.168489 -1.597150 14 6 0 -2.033345 -0.777988 -0.573406 15 1 0 -2.091423 -1.167880 -1.597529 16 1 0 -2.901449 -1.169605 -0.035041 17 1 0 0.349957 -1.186875 -1.775288 18 1 0 0.349840 1.187186 -1.775062 19 8 0 1.730360 1.142985 -0.274383 20 8 0 1.730253 -1.142990 -0.274355 21 6 0 2.342182 -0.000014 0.287980 22 1 0 3.405920 -0.000049 0.021290 23 1 0 2.229438 -0.000013 1.381868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401105 1.1612069 1.0588856 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8117728530 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_endo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000684 -0.000004 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701027 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129708 -0.000141505 -0.000073907 2 1 -0.000002990 0.000025050 -0.000075490 3 6 0.000130894 0.000142227 -0.000073923 4 1 -0.000002866 -0.000024969 -0.000075569 5 6 0.000248486 -0.000268590 -0.000239422 6 6 0.000249336 0.000269667 -0.000243108 7 6 -0.000090723 -0.000004322 0.000341044 8 1 -0.000005285 -0.000089576 -0.000029780 9 6 -0.000092000 0.000003937 0.000339793 10 1 -0.000005160 0.000089699 -0.000029088 11 6 0.000247677 -0.000136178 -0.000057923 12 1 -0.000018006 0.000070097 0.000044338 13 1 -0.000037366 0.000046403 -0.000023710 14 6 0.000247552 0.000136794 -0.000060039 15 1 -0.000037477 -0.000046659 -0.000023877 16 1 -0.000017443 -0.000070032 0.000044751 17 1 0.000012880 -0.000034916 -0.000067944 18 1 0.000013282 0.000032865 -0.000066942 19 8 -0.000525891 0.000191523 0.000160407 20 8 -0.000520727 -0.000186784 0.000157867 21 6 0.000245844 -0.000004223 0.000263623 22 1 -0.000059370 -0.000000962 -0.000268842 23 1 -0.000110357 0.000000453 0.000057743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525891 RMS 0.000163381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385852 RMS 0.000087832 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.05D-05 DEPred=-3.08D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 8.4853D-01 1.2503D-01 Trust test= 9.89D-01 RLast= 4.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01049 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03038 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06856 Eigenvalues --- 0.07469 0.07565 0.07737 0.07813 0.08228 Eigenvalues --- 0.08376 0.08840 0.09657 0.10131 0.10211 Eigenvalues --- 0.11744 0.12147 0.12401 0.15071 0.16000 Eigenvalues --- 0.16865 0.18519 0.21733 0.23575 0.24229 Eigenvalues --- 0.25351 0.25544 0.27290 0.28065 0.28758 Eigenvalues --- 0.29823 0.32486 0.32907 0.33012 0.33088 Eigenvalues --- 0.33191 0.33193 0.33348 0.33381 0.33759 Eigenvalues --- 0.33929 0.34892 0.35913 0.36217 0.36249 Eigenvalues --- 0.37249 0.39067 0.51357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.97347505D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98415 0.03504 -0.01920 Iteration 1 RMS(Cart)= 0.00125243 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05346 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.85612 -0.00012 -0.00001 -0.00063 -0.00064 2.85548 R4 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R5 2.85613 -0.00012 -0.00001 -0.00063 -0.00065 2.85548 R6 2.93473 0.00025 0.00000 0.00177 0.00178 2.93651 R7 2.92742 -0.00011 -0.00007 0.00026 0.00019 2.92760 R8 2.07279 0.00007 -0.00001 0.00037 0.00036 2.07316 R9 2.69443 -0.00038 -0.00025 -0.00112 -0.00137 2.69306 R10 2.92742 -0.00010 -0.00007 0.00026 0.00019 2.92761 R11 2.07280 0.00007 -0.00001 0.00036 0.00036 2.07315 R12 2.69442 -0.00039 -0.00025 -0.00112 -0.00137 2.69305 R13 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R14 2.94354 -0.00011 -0.00003 -0.00025 -0.00028 2.94326 R15 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R16 2.94355 -0.00011 -0.00003 -0.00025 -0.00028 2.94327 R17 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06758 R18 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R19 2.94089 0.00007 0.00011 -0.00034 -0.00023 2.94065 R20 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R21 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06758 R22 2.67049 0.00021 -0.00027 0.00042 0.00016 2.67064 R23 2.67052 0.00021 -0.00027 0.00041 0.00014 2.67066 R24 2.07239 0.00001 0.00006 0.00025 0.00030 2.07269 R25 2.07810 0.00007 0.00010 0.00042 0.00051 2.07861 A1 2.16512 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A2 2.12087 -0.00004 0.00017 0.00004 0.00021 2.12108 A3 1.99720 0.00003 0.00003 0.00019 0.00023 1.99742 A4 2.16512 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A5 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A6 2.12087 -0.00004 0.00017 0.00004 0.00021 2.12108 A7 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A8 1.95440 -0.00002 -0.00012 0.00061 0.00049 1.95490 A9 1.83076 0.00008 -0.00003 0.00006 0.00002 1.83078 A10 1.90724 0.00009 -0.00013 0.00091 0.00078 1.90802 A11 1.98896 -0.00023 -0.00005 -0.00202 -0.00206 1.98690 A12 1.87061 0.00008 0.00028 0.00064 0.00093 1.87154 A13 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A14 1.95442 -0.00002 -0.00012 0.00061 0.00049 1.95491 A15 1.83075 0.00008 -0.00003 0.00006 0.00002 1.83077 A16 1.90721 0.00009 -0.00013 0.00093 0.00079 1.90800 A17 1.98903 -0.00023 -0.00005 -0.00204 -0.00209 1.98694 A18 1.87058 0.00008 0.00028 0.00066 0.00095 1.87153 A19 1.90129 -0.00006 -0.00003 -0.00082 -0.00085 1.90044 A20 1.96445 0.00001 0.00006 0.00028 0.00034 1.96479 A21 1.88820 0.00005 0.00005 0.00070 0.00075 1.88895 A22 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A23 1.85108 -0.00005 -0.00014 -0.00007 -0.00021 1.85087 A24 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A25 1.90133 -0.00006 -0.00003 -0.00083 -0.00086 1.90047 A26 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A27 1.88818 0.00005 0.00005 0.00070 0.00075 1.88893 A28 1.91637 0.00002 0.00004 -0.00010 -0.00006 1.91632 A29 1.85105 -0.00005 -0.00014 -0.00006 -0.00019 1.85085 A30 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A31 1.90671 -0.00006 -0.00009 -0.00030 -0.00040 1.90632 A32 1.91175 0.00000 -0.00008 0.00023 0.00015 1.91190 A33 1.90865 0.00003 0.00002 0.00021 0.00024 1.90888 A34 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A35 1.93683 0.00000 0.00005 -0.00011 -0.00005 1.93677 A36 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A37 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A38 1.91174 0.00000 -0.00008 0.00023 0.00015 1.91189 A39 1.90673 -0.00006 -0.00009 -0.00031 -0.00040 1.90633 A40 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A41 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A42 1.86511 -0.00001 0.00010 -0.00025 -0.00016 1.86495 A43 1.89608 -0.00012 -0.00003 0.00094 0.00090 1.89697 A44 1.89609 -0.00012 -0.00003 0.00093 0.00089 1.89698 A45 1.88426 0.00009 0.00009 0.00052 0.00061 1.88486 A46 1.89991 -0.00009 0.00014 -0.00086 -0.00072 1.89919 A47 1.92993 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A48 1.89993 -0.00009 0.00014 -0.00086 -0.00073 1.89920 A49 1.92990 -0.00005 0.00010 -0.00012 -0.00003 1.92987 A50 1.91915 0.00019 -0.00054 0.00141 0.00087 1.92002 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14151 0.00004 0.00001 0.00002 0.00003 3.14154 D3 -3.14150 -0.00004 -0.00001 -0.00002 -0.00003 -3.14154 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D5 -2.14600 0.00000 -0.00007 0.00076 0.00069 -2.14531 D6 -0.01629 -0.00002 0.00000 0.00025 0.00025 -0.01604 D7 2.13235 0.00006 0.00008 0.00090 0.00098 2.13334 D8 0.99549 0.00003 -0.00006 0.00079 0.00073 0.99622 D9 3.12521 0.00002 0.00001 0.00027 0.00028 3.12549 D10 -1.00933 0.00010 0.00009 0.00093 0.00102 -1.00832 D11 -0.99548 -0.00003 0.00006 -0.00080 -0.00074 -0.99622 D12 -3.12523 -0.00002 -0.00001 -0.00027 -0.00028 -3.12551 D13 1.00932 -0.00010 -0.00009 -0.00092 -0.00101 1.00831 D14 2.14604 0.00000 0.00007 -0.00078 -0.00071 2.14533 D15 0.01629 0.00002 0.00000 -0.00025 -0.00025 0.01604 D16 -2.13234 -0.00006 -0.00008 -0.00090 -0.00099 -2.13333 D17 0.00010 0.00000 0.00000 -0.00003 -0.00004 0.00007 D18 -2.11859 -0.00010 0.00021 -0.00145 -0.00124 -2.11983 D19 2.14167 -0.00023 -0.00005 -0.00256 -0.00261 2.13906 D20 2.11883 0.00010 -0.00022 0.00137 0.00115 2.11998 D21 0.00014 0.00000 0.00000 -0.00005 -0.00005 0.00009 D22 -2.02279 -0.00013 -0.00026 -0.00116 -0.00142 -2.02421 D23 -2.14139 0.00023 0.00005 0.00246 0.00251 -2.13888 D24 2.02310 0.00013 0.00026 0.00105 0.00131 2.02441 D25 0.00018 0.00000 0.00000 -0.00006 -0.00007 0.00011 D26 -0.94515 -0.00001 0.00005 -0.00045 -0.00040 -0.94555 D27 -3.10371 0.00000 -0.00003 -0.00019 -0.00023 -3.10394 D28 1.08359 -0.00001 0.00003 -0.00007 -0.00005 1.08355 D29 -3.09208 -0.00004 0.00026 -0.00166 -0.00140 -3.09348 D30 1.03255 -0.00003 0.00017 -0.00140 -0.00123 1.03132 D31 -1.06333 -0.00004 0.00023 -0.00128 -0.00105 -1.06438 D32 1.09925 -0.00005 0.00002 -0.00180 -0.00178 1.09747 D33 -1.05931 -0.00004 -0.00007 -0.00154 -0.00161 -1.06092 D34 3.12799 -0.00005 -0.00001 -0.00142 -0.00143 3.12656 D35 0.23296 -0.00004 0.00004 -0.00322 -0.00318 0.22978 D36 -1.85772 0.00004 0.00003 -0.00184 -0.00181 -1.85954 D37 2.31308 0.00002 0.00002 -0.00218 -0.00216 2.31092 D38 0.94500 0.00001 -0.00005 0.00050 0.00045 0.94545 D39 3.10360 0.00000 0.00003 0.00023 0.00026 3.10386 D40 -1.08373 0.00001 -0.00002 0.00012 0.00010 -1.08363 D41 3.09192 0.00004 -0.00026 0.00171 0.00146 3.09337 D42 -1.03267 0.00003 -0.00017 0.00144 0.00127 -1.03140 D43 1.06319 0.00004 -0.00023 0.00133 0.00110 1.06429 D44 -1.09943 0.00005 -0.00002 0.00187 0.00185 -1.09758 D45 1.05917 0.00004 0.00007 0.00159 0.00166 1.06083 D46 -3.12816 0.00005 0.00001 0.00149 0.00150 -3.12667 D47 -0.23325 0.00004 -0.00004 0.00332 0.00329 -0.22996 D48 1.85746 -0.00004 -0.00002 0.00193 0.00191 1.85937 D49 -2.31337 -0.00001 -0.00002 0.00228 0.00226 -2.31111 D50 0.95591 -0.00009 -0.00009 -0.00084 -0.00093 0.95498 D51 3.07872 -0.00003 -0.00013 -0.00030 -0.00043 3.07830 D52 -1.16701 -0.00008 -0.00011 -0.00065 -0.00076 -1.16776 D53 -1.08166 -0.00002 -0.00001 -0.00020 -0.00020 -1.08186 D54 1.04116 0.00004 -0.00005 0.00035 0.00030 1.04145 D55 3.07861 0.00000 -0.00003 0.00000 -0.00003 3.07858 D56 3.12017 -0.00002 0.00003 -0.00002 0.00000 3.12017 D57 -1.04021 0.00004 -0.00001 0.00052 0.00050 -1.03970 D58 0.99725 0.00000 0.00001 0.00017 0.00017 0.99743 D59 1.16692 0.00008 0.00011 0.00066 0.00077 1.16769 D60 -3.07880 0.00003 0.00013 0.00031 0.00044 -3.07836 D61 -0.95598 0.00009 0.00009 0.00085 0.00094 -0.95504 D62 -3.07867 0.00000 0.00003 0.00001 0.00004 -3.07863 D63 -1.04121 -0.00004 0.00005 -0.00034 -0.00029 -1.04150 D64 1.08161 0.00002 0.00001 0.00020 0.00021 1.08182 D65 -0.99733 0.00000 -0.00001 -0.00015 -0.00016 -0.99749 D66 1.04013 -0.00004 0.00001 -0.00050 -0.00049 1.03964 D67 -3.12023 0.00002 -0.00003 0.00004 0.00001 -3.12022 D68 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D69 -2.10916 -0.00004 0.00008 -0.00057 -0.00048 -2.10965 D70 2.10470 -0.00005 -0.00007 -0.00032 -0.00039 2.10431 D71 -2.10458 0.00005 0.00007 0.00030 0.00037 -2.10421 D72 2.06940 0.00001 0.00015 -0.00026 -0.00011 2.06928 D73 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D74 2.10927 0.00004 -0.00008 0.00055 0.00047 2.10974 D75 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D76 -2.06926 -0.00001 -0.00015 0.00024 0.00009 -2.06917 D77 0.38944 -0.00005 0.00010 -0.00553 -0.00544 0.38400 D78 2.44925 -0.00016 0.00039 -0.00674 -0.00635 2.44289 D79 -1.72388 -0.00001 -0.00014 -0.00563 -0.00576 -1.72964 D80 -0.38932 0.00005 -0.00010 0.00549 0.00539 -0.38392 D81 -2.44911 0.00016 -0.00039 0.00669 0.00630 -2.44281 D82 1.72402 0.00001 0.00014 0.00557 0.00571 1.72973 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005826 0.001800 NO RMS Displacement 0.001253 0.001200 NO Predicted change in Energy=-4.988964D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627177 -0.669782 1.487181 2 1 0 -0.558473 -1.278120 2.384960 3 6 0 -0.627061 0.668986 1.487566 4 1 0 -0.558256 1.276797 2.385695 5 6 0 0.434749 -0.776801 -0.762221 6 6 0 0.434838 0.777132 -0.761823 7 6 0 -0.732168 -1.294660 0.115397 8 1 0 -0.713330 -2.387923 0.149384 9 6 0 -0.731962 1.294670 0.116142 10 1 0 -0.712949 2.387910 0.150753 11 6 0 -2.038538 0.778365 -0.556261 12 1 0 -2.902951 1.169799 -0.011599 13 1 0 -2.103809 1.168978 -1.579743 14 6 0 -2.038644 -0.777762 -0.556740 15 1 0 -2.103914 -1.167734 -1.580468 16 1 0 -2.903140 -1.169416 -0.012370 17 1 0 0.337435 -1.187634 -1.774793 18 1 0 0.337481 1.188503 -1.774169 19 8 0 1.724940 1.143267 -0.279647 20 8 0 1.724755 -1.143341 -0.280089 21 6 0 2.341864 -0.000190 0.276384 22 1 0 3.402842 -0.000211 -0.001719 23 1 0 2.239859 -0.000404 1.371597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086647 0.000000 3 C 1.338769 2.145051 0.000000 4 H 2.145051 2.554916 1.086647 0.000000 5 C 2.489769 3.338047 2.877374 3.887505 0.000000 6 C 2.877405 3.887541 2.489794 3.338079 1.553933 7 C 1.511056 2.276261 2.397875 3.434660 1.549221 8 H 2.179250 2.500689 3.338094 4.295964 2.178261 9 C 2.397875 3.434659 1.511056 2.276261 2.534507 10 H 3.338096 4.295966 2.179253 2.500694 3.487998 11 C 2.874844 3.882074 2.486254 3.330881 2.928841 12 H 3.287788 4.151190 2.770918 3.355005 3.936105 13 H 3.868786 4.908688 3.440808 4.257352 3.301314 14 C 2.486265 3.330896 2.874863 3.882098 2.481913 15 H 3.440811 4.257369 3.868781 4.908689 2.695768 16 H 2.770974 3.355067 3.287867 4.151283 3.443534 17 H 3.440803 4.256100 3.875600 4.917859 1.097066 18 H 3.875590 4.917857 3.440807 4.256126 2.212672 19 O 3.455616 4.263475 2.979914 3.512102 2.363077 20 O 2.979780 3.511949 3.455455 4.263286 1.425103 21 C 3.275606 3.806725 3.275557 3.806650 2.306277 22 H 4.348126 4.798052 4.348092 4.797998 3.160860 23 H 2.946409 3.238846 2.946313 3.238686 2.900758 6 7 8 9 10 6 C 0.000000 7 C 2.534510 0.000000 8 H 3.488002 1.093953 0.000000 9 C 1.549222 2.589330 3.682790 0.000000 10 H 2.178260 3.682790 4.775834 1.093953 0.000000 11 C 2.481905 2.540700 3.504210 1.557510 2.201748 12 H 3.443524 3.286637 4.180639 2.178326 2.511227 13 H 2.695787 3.290047 4.192238 2.184900 2.532766 14 C 2.928800 1.557508 2.201746 2.540702 3.504211 15 H 3.301204 2.184892 2.532780 3.290011 4.192197 16 H 3.936093 2.178332 2.511214 3.286678 4.180684 17 H 2.212668 2.174470 2.499451 3.298647 4.194705 18 H 1.097064 3.298592 4.194649 2.174455 2.499461 19 O 1.425100 3.483809 4.312601 2.493178 2.770863 20 O 2.363085 2.493146 2.770864 3.483727 4.312512 21 C 2.306263 3.339348 3.879640 3.339273 3.879522 22 H 3.160865 4.334469 4.760974 4.334421 4.760893 23 H 2.900715 3.476505 3.989408 3.476364 3.989184 11 12 13 14 15 11 C 0.000000 12 H 1.094114 0.000000 13 H 1.097431 1.760029 0.000000 14 C 1.556127 2.199363 2.200131 0.000000 15 H 2.200130 2.926408 2.336712 1.097431 0.000000 16 H 2.199364 2.339215 2.926376 1.094114 1.760027 17 H 3.315904 4.377949 3.398726 2.701370 2.449152 18 H 2.701293 3.688821 2.449098 3.315766 3.398497 19 O 3.791231 4.635722 4.043541 4.234583 4.657572 20 O 4.234572 5.180576 4.657663 3.791221 4.043549 21 C 4.526298 5.381440 4.957436 4.526319 4.957419 22 H 5.524700 6.413426 5.846398 5.524709 5.846360 23 H 4.756869 5.452623 5.380085 4.756928 5.380122 16 17 18 19 20 16 H 0.000000 17 H 3.688874 0.000000 18 H 4.377824 2.376137 0.000000 19 O 5.180643 3.097374 2.039775 0.000000 20 O 4.635706 2.039793 3.097467 2.286608 0.000000 21 C 5.381500 3.104043 3.104080 1.413244 1.413252 22 H 6.413468 3.735035 3.735111 2.049425 2.049442 23 H 5.452742 3.863742 3.863727 2.073580 2.073573 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.099954 1.799590 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633738 -0.669507 1.480059 2 1 0 -0.570081 -1.277657 2.378337 3 6 0 -0.633692 0.669262 1.480169 4 1 0 -0.569999 1.277260 2.378548 5 6 0 0.440896 -0.776931 -0.763281 6 6 0 0.440904 0.777001 -0.763201 7 6 0 -0.730938 -1.294672 0.107831 8 1 0 -0.712236 -2.387927 0.142149 9 6 0 -0.730869 1.294659 0.108045 10 1 0 -0.712108 2.387907 0.142538 11 6 0 -2.033596 0.778147 -0.571629 12 1 0 -2.901094 1.169647 -0.031944 13 1 0 -2.093098 1.168547 -1.595544 14 6 0 -2.033619 -0.777980 -0.571789 15 1 0 -2.093079 -1.168165 -1.595789 16 1 0 -2.901160 -1.169568 -0.032236 17 1 0 0.349331 -1.187977 -1.776302 18 1 0 0.349252 1.188160 -1.776166 19 8 0 1.728239 1.143303 -0.273813 20 8 0 1.728174 -1.143305 -0.273786 21 6 0 2.342068 -0.000008 0.285932 22 1 0 3.404602 -0.000030 0.013834 23 1 0 2.233872 -0.000003 1.380552 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400970 1.1622025 1.0594387 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9020998890 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_endo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000433 -0.000004 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707278 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023704 0.000094267 0.000003923 2 1 0.000011920 -0.000044093 -0.000011385 3 6 0.000024178 -0.000094184 0.000003763 4 1 0.000012017 0.000044048 -0.000011457 5 6 -0.000021127 0.000049799 -0.000166334 6 6 -0.000021487 -0.000050992 -0.000166478 7 6 -0.000076698 -0.000026266 -0.000000005 8 1 0.000004411 0.000022361 -0.000017254 9 6 -0.000077192 0.000026643 -0.000000643 10 1 0.000004319 -0.000022265 -0.000017021 11 6 0.000058768 -0.000033528 0.000040261 12 1 0.000006930 0.000022920 -0.000016467 13 1 -0.000009735 0.000025450 0.000014165 14 6 0.000058495 0.000033879 0.000039348 15 1 -0.000009888 -0.000025423 0.000014276 16 1 0.000007181 -0.000022957 -0.000016116 17 1 0.000001350 0.000042437 0.000022406 18 1 0.000001670 -0.000042887 0.000021219 19 8 -0.000130337 0.000130651 0.000146885 20 8 -0.000128598 -0.000127812 0.000144707 21 6 0.000415298 -0.000001988 0.000184743 22 1 -0.000081898 -0.000000475 -0.000077891 23 1 -0.000073279 0.000000416 -0.000134643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415298 RMS 0.000082744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133700 RMS 0.000032348 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.25D-06 DEPred=-4.99D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4372D-02 Trust test= 1.25D+00 RLast= 1.81D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00725 0.01163 0.01620 Eigenvalues --- 0.01839 0.01963 0.02960 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05017 0.05475 0.06535 0.06675 Eigenvalues --- 0.07458 0.07566 0.07740 0.07887 0.08383 Eigenvalues --- 0.08482 0.08779 0.09207 0.10140 0.10354 Eigenvalues --- 0.11746 0.12151 0.12553 0.15299 0.16000 Eigenvalues --- 0.16852 0.18523 0.21819 0.23896 0.24226 Eigenvalues --- 0.25544 0.25939 0.27259 0.28066 0.28834 Eigenvalues --- 0.29988 0.32694 0.32907 0.33012 0.33082 Eigenvalues --- 0.33193 0.33198 0.33362 0.33381 0.33874 Eigenvalues --- 0.34478 0.35558 0.35924 0.36217 0.37141 Eigenvalues --- 0.39077 0.39408 0.52151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.33736639D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39575 -0.35602 -0.06275 0.02301 Iteration 1 RMS(Cart)= 0.00120754 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05346 0.00002 -0.00017 0.00012 -0.00005 2.05342 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R4 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R5 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R6 2.93651 -0.00006 0.00076 -0.00056 0.00021 2.93671 R7 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R8 2.07316 -0.00004 0.00019 -0.00016 0.00003 2.07318 R9 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R10 2.92761 -0.00001 0.00022 -0.00003 0.00019 2.92780 R11 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R12 2.69305 0.00005 -0.00031 0.00003 -0.00028 2.69277 R13 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R14 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R15 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R16 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R17 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R18 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R19 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R20 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R21 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R22 2.67064 0.00013 0.00035 0.00009 0.00044 2.67108 R23 2.67066 0.00013 0.00034 0.00008 0.00042 2.67108 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 A1 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A2 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A3 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A4 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A5 1.99742 0.00000 0.00006 -0.00005 0.00000 1.99743 A6 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A7 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A8 1.95490 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A9 1.83078 0.00003 0.00002 0.00016 0.00018 1.83096 A10 1.90802 0.00003 0.00046 0.00003 0.00049 1.90851 A11 1.98690 -0.00007 -0.00069 -0.00046 -0.00115 1.98574 A12 1.87154 0.00003 0.00003 0.00059 0.00061 1.87216 A13 1.91152 0.00000 -0.00015 0.00007 -0.00007 1.91144 A14 1.95491 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A15 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A16 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A17 1.98694 -0.00007 -0.00070 -0.00047 -0.00118 1.98576 A18 1.87153 0.00003 0.00004 0.00059 0.00062 1.87215 A19 1.90044 -0.00003 -0.00029 -0.00031 -0.00060 1.89984 A20 1.96479 0.00001 0.00006 0.00014 0.00020 1.96498 A21 1.88895 0.00001 0.00022 0.00015 0.00037 1.88932 A22 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A23 1.85087 0.00002 0.00010 0.00017 0.00026 1.85113 A24 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A25 1.90047 -0.00003 -0.00030 -0.00032 -0.00062 1.89985 A26 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A27 1.88893 0.00001 0.00023 0.00015 0.00038 1.88931 A28 1.91632 0.00000 -0.00008 -0.00012 -0.00019 1.91612 A29 1.85085 0.00002 0.00010 0.00017 0.00027 1.85113 A30 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A31 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A32 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A33 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A34 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A35 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A36 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A37 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A38 1.91189 -0.00001 0.00016 -0.00026 -0.00010 1.91179 A39 1.90633 -0.00001 -0.00001 -0.00008 -0.00009 1.90624 A40 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A41 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A42 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A43 1.89697 0.00001 0.00049 0.00059 0.00107 1.89805 A44 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A45 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A46 1.89919 0.00002 -0.00041 0.00048 0.00008 1.89927 A47 1.92989 -0.00004 -0.00012 -0.00060 -0.00072 1.92917 A48 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A49 1.92987 -0.00004 -0.00012 -0.00060 -0.00071 1.92916 A50 1.92002 0.00009 0.00092 0.00018 0.00109 1.92111 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14094 D3 -3.14154 0.00000 0.00003 0.00058 0.00060 -3.14093 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 -2.14531 0.00002 0.00040 0.00074 0.00114 -2.14417 D6 -0.01604 0.00000 0.00014 0.00046 0.00060 -0.01544 D7 2.13334 0.00001 0.00032 0.00063 0.00095 2.13429 D8 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D9 3.12549 0.00000 0.00011 -0.00009 0.00002 3.12551 D10 -1.00832 0.00001 0.00029 0.00007 0.00037 -1.00795 D11 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D12 -3.12551 0.00000 -0.00011 0.00010 -0.00001 -3.12552 D13 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D14 2.14533 -0.00002 -0.00041 -0.00075 -0.00115 2.14418 D15 0.01604 0.00000 -0.00014 -0.00046 -0.00060 0.01544 D16 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D17 0.00007 0.00000 -0.00001 -0.00003 -0.00004 0.00003 D18 -2.11983 -0.00002 -0.00071 0.00014 -0.00057 -2.12039 D19 2.13906 -0.00006 -0.00092 -0.00046 -0.00137 2.13768 D20 2.11998 0.00002 0.00068 -0.00020 0.00048 2.12046 D21 0.00009 0.00000 -0.00002 -0.00003 -0.00005 0.00004 D22 -2.02421 -0.00004 -0.00023 -0.00063 -0.00086 -2.02507 D23 -2.13888 0.00006 0.00088 0.00039 0.00127 -2.13761 D24 2.02441 0.00004 0.00018 0.00056 0.00075 2.02516 D25 0.00011 0.00000 -0.00003 -0.00004 -0.00006 0.00005 D26 -0.94555 -0.00002 -0.00022 -0.00021 -0.00043 -0.94598 D27 -3.10394 -0.00001 -0.00005 -0.00010 -0.00015 -3.10409 D28 1.08355 -0.00001 -0.00005 -0.00011 -0.00016 1.08339 D29 -3.09348 -0.00001 -0.00081 0.00020 -0.00061 -3.09409 D30 1.03132 0.00000 -0.00064 0.00031 -0.00033 1.03099 D31 -1.06438 0.00000 -0.00064 0.00031 -0.00033 -1.06471 D32 1.09747 -0.00002 -0.00072 -0.00026 -0.00098 1.09649 D33 -1.06092 0.00000 -0.00055 -0.00015 -0.00070 -1.06162 D34 3.12656 -0.00001 -0.00055 -0.00015 -0.00070 3.12586 D35 0.22978 -0.00003 -0.00146 -0.00207 -0.00353 0.22625 D36 -1.85954 -0.00002 -0.00091 -0.00200 -0.00291 -1.86245 D37 2.31092 -0.00003 -0.00108 -0.00215 -0.00323 2.30769 D38 0.94545 0.00002 0.00024 0.00025 0.00049 0.94594 D39 3.10386 0.00001 0.00006 0.00013 0.00020 3.10406 D40 -1.08363 0.00001 0.00007 0.00014 0.00021 -1.08342 D41 3.09337 0.00001 0.00083 -0.00017 0.00067 3.09404 D42 -1.03140 0.00000 0.00066 -0.00028 0.00037 -1.03103 D43 1.06429 0.00000 0.00066 -0.00027 0.00039 1.06467 D44 -1.09758 0.00002 0.00075 0.00029 0.00104 -1.09654 D45 1.06083 0.00000 0.00057 0.00018 0.00075 1.06158 D46 -3.12667 0.00001 0.00058 0.00019 0.00076 -3.12590 D47 -0.22996 0.00003 0.00151 0.00213 0.00364 -0.22633 D48 1.85937 0.00002 0.00095 0.00206 0.00301 1.86238 D49 -2.31111 0.00003 0.00112 0.00221 0.00334 -2.30777 D50 0.95498 -0.00001 -0.00026 -0.00002 -0.00028 0.95470 D51 3.07830 0.00000 -0.00004 0.00002 -0.00002 3.07828 D52 -1.16776 -0.00002 -0.00014 -0.00031 -0.00046 -1.16822 D53 -1.08186 0.00001 -0.00008 0.00018 0.00010 -1.08176 D54 1.04145 0.00002 0.00014 0.00022 0.00037 1.04182 D55 3.07858 0.00000 0.00003 -0.00011 -0.00007 3.07851 D56 3.12017 0.00001 -0.00004 0.00024 0.00020 3.12036 D57 -1.03970 0.00002 0.00018 0.00028 0.00046 -1.03924 D58 0.99743 -0.00001 0.00007 -0.00005 0.00002 0.99745 D59 1.16769 0.00002 0.00015 0.00033 0.00048 1.16818 D60 -3.07836 0.00000 0.00004 0.00000 0.00004 -3.07832 D61 -0.95504 0.00001 0.00027 0.00004 0.00031 -0.95473 D62 -3.07863 0.00000 -0.00003 0.00012 0.00009 -3.07854 D63 -1.04150 -0.00002 -0.00014 -0.00021 -0.00035 -1.04185 D64 1.08182 -0.00001 0.00009 -0.00017 -0.00008 1.08174 D65 -0.99749 0.00001 -0.00006 0.00007 0.00001 -0.99748 D66 1.03964 -0.00002 -0.00017 -0.00026 -0.00044 1.03921 D67 -3.12022 -0.00001 0.00005 -0.00022 -0.00017 -3.12039 D68 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00002 D69 -2.10965 0.00000 -0.00029 0.00020 -0.00008 -2.10973 D70 2.10431 0.00000 -0.00005 0.00006 0.00001 2.10432 D71 -2.10421 0.00000 0.00004 -0.00009 -0.00005 -2.10426 D72 2.06928 0.00000 -0.00024 0.00013 -0.00012 2.06917 D73 0.00006 0.00000 -0.00001 -0.00002 -0.00002 0.00003 D74 2.10974 0.00000 0.00028 -0.00023 0.00004 2.10978 D75 0.00005 0.00000 -0.00001 -0.00002 -0.00002 0.00003 D76 -2.06917 0.00000 0.00023 -0.00016 0.00007 -2.06910 D77 0.38400 -0.00007 -0.00255 -0.00363 -0.00617 0.37783 D78 2.44289 -0.00007 -0.00320 -0.00274 -0.00594 2.43696 D79 -1.72964 0.00003 -0.00240 -0.00259 -0.00499 -1.73463 D80 -0.38392 0.00007 0.00253 0.00360 0.00613 -0.37780 D81 -2.44281 0.00007 0.00318 0.00271 0.00589 -2.43692 D82 1.72973 -0.00003 0.00238 0.00256 0.00494 1.73467 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008228 0.001800 NO RMS Displacement 0.001207 0.001200 NO Predicted change in Energy=-1.500608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627508 -0.669783 1.486979 2 1 0 -0.558009 -1.278246 2.384582 3 6 0 -0.627409 0.669014 1.487358 4 1 0 -0.557822 1.276959 2.385305 5 6 0 0.434630 -0.776844 -0.761728 6 6 0 0.434726 0.777198 -0.761308 7 6 0 -0.732879 -1.294632 0.115325 8 1 0 -0.714051 -2.387933 0.149105 9 6 0 -0.732695 1.294654 0.116059 10 1 0 -0.713711 2.387934 0.150458 11 6 0 -2.038909 0.778307 -0.556581 12 1 0 -2.903463 1.169918 -0.012190 13 1 0 -2.103973 1.169153 -1.580005 14 6 0 -2.039009 -0.777718 -0.557041 15 1 0 -2.104091 -1.167951 -1.580698 16 1 0 -2.903631 -1.169541 -0.012910 17 1 0 0.338387 -1.187594 -1.774452 18 1 0 0.338494 1.188509 -1.773803 19 8 0 1.723705 1.143536 -0.276721 20 8 0 1.723541 -1.143606 -0.277277 21 6 0 2.343008 -0.000213 0.276644 22 1 0 3.402847 -0.000217 -0.005708 23 1 0 2.244213 -0.000478 1.372024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086622 0.000000 3 C 1.338797 2.145146 0.000000 4 H 2.145146 2.555205 1.086623 0.000000 5 C 2.489233 3.337065 2.876946 3.886758 0.000000 6 C 2.876959 3.886772 2.489244 3.337078 1.554042 7 C 1.510951 2.276043 2.397812 3.434608 1.549323 8 H 2.179320 2.500622 3.338166 4.296095 2.178232 9 C 2.397811 3.434607 1.510950 2.276043 2.534613 10 H 3.338166 4.296095 2.179320 2.500622 3.488064 11 C 2.874918 3.882385 2.486356 3.331212 2.928988 12 H 3.288157 4.152009 2.771276 3.355812 3.936312 13 H 3.868853 4.908943 3.440799 4.257452 3.301664 14 C 2.486363 3.331221 2.874929 3.882398 2.482093 15 H 3.440801 4.257461 3.868850 4.908942 2.696067 16 H 2.771310 3.355850 3.288203 4.152062 3.443679 17 H 3.440642 4.255503 3.875456 4.917397 1.097082 18 H 3.875450 4.917394 3.440642 4.255513 2.212725 19 O 3.453544 4.260725 2.977396 3.508497 2.363219 20 O 2.977338 3.508432 3.453476 4.260646 1.424956 21 C 3.276767 3.806924 3.276748 3.806894 2.307224 22 H 4.349735 4.799503 4.349722 4.799481 3.159910 23 H 2.950927 3.241977 2.950888 3.241911 2.903487 6 7 8 9 10 6 C 0.000000 7 C 2.534613 0.000000 8 H 3.488065 1.093985 0.000000 9 C 1.549324 2.589286 3.682783 0.000000 10 H 2.178232 3.682783 4.775867 1.093985 0.000000 11 C 2.482093 2.540521 3.504042 1.557323 2.201580 12 H 3.443677 3.286594 4.180651 2.178128 2.510982 13 H 2.696087 3.290027 4.192203 2.184671 2.532342 14 C 2.928968 1.557322 2.201578 2.540521 3.504043 15 H 3.301605 2.184666 2.532348 3.290005 4.192180 16 H 3.936308 2.178132 2.510974 3.286618 4.180678 17 H 2.212725 2.174931 2.499703 3.298910 4.194829 18 H 1.097080 3.298884 4.194802 2.174924 2.499707 19 O 1.424954 3.483269 4.312222 2.492190 2.769838 20 O 2.363222 2.492177 2.769839 3.483235 4.312184 21 C 2.307218 3.341051 3.881119 3.341021 3.881070 22 H 3.159912 4.335249 4.761723 4.335230 4.761691 23 H 2.903469 3.480977 3.993345 3.480919 3.993251 11 12 13 14 15 11 C 0.000000 12 H 1.094155 0.000000 13 H 1.097447 1.759895 0.000000 14 C 1.556024 2.199416 2.200223 0.000000 15 H 2.200223 2.926575 2.337104 1.097448 0.000000 16 H 2.199417 2.339459 2.926556 1.094155 1.759894 17 H 3.316551 4.378701 3.399586 2.702240 2.450229 18 H 2.702210 3.689704 2.450220 3.316486 3.399473 19 O 3.790643 4.634798 4.043553 4.234124 4.657826 20 O 4.234122 5.179945 4.657877 3.790637 4.043546 21 C 4.527864 5.383130 4.958851 4.527871 4.958833 22 H 5.524696 6.413954 5.845588 5.524697 5.845559 23 H 4.761424 5.457513 5.384166 4.761448 5.384172 16 17 18 19 20 16 H 0.000000 17 H 3.689721 0.000000 18 H 4.378644 2.376103 0.000000 19 O 5.179977 3.097817 2.040119 0.000000 20 O 4.634791 2.040128 3.097855 2.287142 0.000000 21 C 5.383159 3.104090 3.104106 1.413475 1.413476 22 H 6.413972 3.732190 3.732223 2.049667 2.049672 23 H 5.457569 3.865454 3.865448 2.073176 2.073171 21 22 23 21 C 0.000000 22 H 1.096805 0.000000 23 H 1.099827 1.800160 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632574 -0.669447 1.479888 2 1 0 -0.567413 -1.277681 2.377971 3 6 0 -0.632556 0.669350 1.479932 4 1 0 -0.567380 1.277524 2.378055 5 6 0 0.440513 -0.777008 -0.763591 6 6 0 0.440516 0.777034 -0.763560 7 6 0 -0.731224 -1.294646 0.107894 8 1 0 -0.712497 -2.387938 0.142040 9 6 0 -0.731196 1.294640 0.107979 10 1 0 -0.712445 2.387930 0.142195 11 6 0 -2.034087 0.778045 -0.570888 12 1 0 -2.901306 1.169742 -0.030813 13 1 0 -2.094188 1.168631 -1.594715 14 6 0 -2.034094 -0.777979 -0.570957 15 1 0 -2.094165 -1.168472 -1.594821 16 1 0 -2.901334 -1.169718 -0.030947 17 1 0 0.349229 -1.188017 -1.776669 18 1 0 0.349193 1.188086 -1.776616 19 8 0 1.727097 1.143571 -0.272792 20 8 0 1.727071 -1.143571 -0.272774 21 6 0 2.343764 -0.000002 0.283871 22 1 0 3.404966 -0.000013 0.006686 23 1 0 2.239634 0.000002 1.378757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404786 1.1623276 1.0593463 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9088672978 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_endo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000234 -0.000004 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709203 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014124 0.000120779 0.000036449 2 1 0.000004190 -0.000033559 0.000014050 3 6 0.000014488 -0.000120801 0.000036306 4 1 0.000004217 0.000033420 0.000013984 5 6 -0.000043305 0.000165598 -0.000032757 6 6 -0.000044295 -0.000166360 -0.000032848 7 6 -0.000011706 -0.000040193 -0.000100550 8 1 0.000003115 0.000042748 0.000004018 9 6 -0.000011644 0.000040568 -0.000100452 10 1 0.000003019 -0.000042882 0.000003940 11 6 -0.000018872 0.000026507 0.000028383 12 1 0.000014696 -0.000007261 -0.000019244 13 1 -0.000002998 -0.000002489 0.000007233 14 6 -0.000018989 -0.000026390 0.000028048 15 1 -0.000003199 0.000002539 0.000007308 16 1 0.000014816 0.000007265 -0.000018994 17 1 -0.000001591 0.000024926 0.000026357 18 1 -0.000001487 -0.000024798 0.000025126 19 8 0.000064099 0.000092550 0.000071207 20 8 0.000063949 -0.000092175 0.000069511 21 6 -0.000024942 -0.000000289 -0.000002744 22 1 -0.000044695 -0.000000036 -0.000007779 23 1 0.000027008 0.000000331 -0.000056550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166360 RMS 0.000050059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110245 RMS 0.000021128 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.93D-06 DEPred=-1.50D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1158D-02 Trust test= 1.28D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05014 0.05516 0.06535 0.06880 Eigenvalues --- 0.07493 0.07567 0.07741 0.07923 0.08388 Eigenvalues --- 0.08446 0.08793 0.09262 0.10145 0.10587 Eigenvalues --- 0.11747 0.12149 0.12701 0.15081 0.16000 Eigenvalues --- 0.16846 0.18526 0.21791 0.24090 0.24225 Eigenvalues --- 0.25544 0.25928 0.27392 0.28066 0.28675 Eigenvalues --- 0.30303 0.32826 0.32907 0.33015 0.33146 Eigenvalues --- 0.33193 0.33210 0.33381 0.33383 0.33901 Eigenvalues --- 0.34217 0.35728 0.35937 0.36217 0.37027 Eigenvalues --- 0.39090 0.39543 0.52341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.54659463D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34904 -0.40206 0.04052 0.01248 0.00003 Iteration 1 RMS(Cart)= 0.00071938 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R4 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R5 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R6 2.93671 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R7 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R8 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R9 2.69278 0.00007 0.00002 0.00001 0.00003 2.69280 R10 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R11 2.07318 -0.00003 -0.00003 -0.00002 -0.00004 2.07314 R12 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R13 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R14 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R15 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R16 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R17 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R18 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R20 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R22 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00014 -0.00001 -0.00016 2.07822 A1 2.16484 0.00002 0.00011 0.00007 0.00019 2.16503 A2 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A4 2.16484 0.00002 0.00011 0.00007 0.00019 2.16503 A5 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A6 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A7 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A8 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A9 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A10 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A11 1.98574 -0.00002 -0.00033 -0.00009 -0.00042 1.98532 A12 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A13 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A14 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A15 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A16 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A17 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A18 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A19 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A20 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A21 1.88932 0.00001 0.00009 0.00007 0.00017 1.88949 A22 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A23 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A24 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A25 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A26 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A27 1.88931 0.00001 0.00010 0.00008 0.00018 1.88949 A28 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A29 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A30 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A31 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90631 A32 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A34 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86459 A35 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A36 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A38 1.91179 0.00000 -0.00005 0.00006 0.00001 1.91180 A39 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A40 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86459 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92917 0.00000 -0.00026 0.00016 -0.00010 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00025 0.00017 -0.00009 1.92907 A50 1.92111 0.00000 0.00038 -0.00026 0.00012 1.92123 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14094 0.00000 -0.00020 -0.00002 -0.00022 3.14072 D3 -3.14093 0.00000 0.00019 0.00002 0.00022 -3.14072 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.14417 0.00001 0.00034 0.00014 0.00047 -2.14370 D6 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D7 2.13429 -0.00001 0.00026 -0.00001 0.00025 2.13454 D8 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D9 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D10 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D11 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D12 -3.12552 0.00000 0.00002 0.00004 0.00006 -3.12545 D13 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D14 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D15 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D16 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D17 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D18 -2.12039 0.00000 -0.00015 0.00005 -0.00010 -2.12050 D19 2.13768 -0.00001 -0.00038 0.00001 -0.00037 2.13732 D20 2.12046 0.00000 0.00013 -0.00007 0.00006 2.12052 D21 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00001 D22 -2.02507 -0.00001 -0.00024 -0.00005 -0.00029 -2.02536 D23 -2.13761 0.00001 0.00035 -0.00003 0.00032 -2.13729 D24 2.02516 0.00001 0.00021 0.00003 0.00023 2.02539 D25 0.00005 0.00000 -0.00002 -0.00002 -0.00003 0.00001 D26 -0.94598 -0.00002 -0.00013 -0.00015 -0.00028 -0.94626 D27 -3.10409 0.00000 -0.00004 0.00007 0.00003 -3.10407 D28 1.08339 0.00000 -0.00005 -0.00005 -0.00011 1.08329 D29 -3.09409 -0.00001 -0.00017 -0.00005 -0.00022 -3.09431 D30 1.03099 0.00001 -0.00008 0.00017 0.00009 1.03108 D31 -1.06471 0.00001 -0.00009 0.00004 -0.00005 -1.06476 D32 1.09649 0.00000 -0.00025 0.00006 -0.00019 1.09629 D33 -1.06162 0.00002 -0.00016 0.00028 0.00011 -1.06151 D34 3.12586 0.00002 -0.00017 0.00015 -0.00002 3.12584 D35 0.22625 -0.00001 -0.00097 -0.00078 -0.00175 0.22449 D36 -1.86245 -0.00002 -0.00082 -0.00090 -0.00172 -1.86417 D37 2.30769 -0.00001 -0.00089 -0.00079 -0.00169 2.30600 D38 0.94594 0.00002 0.00015 0.00016 0.00031 0.94625 D39 3.10406 0.00000 0.00005 -0.00006 -0.00001 3.10406 D40 -1.08342 0.00000 0.00007 0.00006 0.00013 -1.08330 D41 3.09404 0.00001 0.00019 0.00006 0.00025 3.09429 D42 -1.03103 -0.00001 0.00009 -0.00015 -0.00006 -1.03109 D43 1.06467 -0.00001 0.00011 -0.00003 0.00007 1.06474 D44 -1.09654 0.00000 0.00027 -0.00004 0.00023 -1.09631 D45 1.06158 -0.00002 0.00018 -0.00026 -0.00009 1.06150 D46 -3.12590 -0.00002 0.00019 -0.00014 0.00005 -3.12586 D47 -0.22633 0.00001 0.00100 0.00081 0.00181 -0.22452 D48 1.86238 0.00002 0.00085 0.00092 0.00177 1.86415 D49 -2.30777 0.00001 0.00092 0.00082 0.00174 -2.30603 D50 0.95470 0.00001 -0.00005 0.00005 0.00000 0.95470 D51 3.07828 0.00000 0.00003 -0.00004 -0.00001 3.07827 D52 -1.16822 0.00000 -0.00013 0.00006 -0.00007 -1.16829 D53 -1.08176 0.00002 0.00005 0.00011 0.00016 -1.08160 D54 1.04182 0.00001 0.00013 0.00001 0.00015 1.04197 D55 3.07851 0.00001 -0.00003 0.00012 0.00009 3.07859 D56 3.12036 0.00001 0.00008 -0.00001 0.00007 3.12043 D57 -1.03924 0.00000 0.00016 -0.00010 0.00005 -1.03919 D58 0.99745 0.00000 -0.00001 0.00000 -0.00001 0.99744 D59 1.16818 0.00000 0.00014 -0.00004 0.00010 1.16827 D60 -3.07832 0.00000 -0.00002 0.00006 0.00004 -3.07828 D61 -0.95473 -0.00001 0.00006 -0.00004 0.00002 -0.95471 D62 -3.07854 -0.00001 0.00004 -0.00010 -0.00007 -3.07861 D63 -1.04185 -0.00001 -0.00013 0.00000 -0.00013 -1.04198 D64 1.08174 -0.00002 -0.00005 -0.00010 -0.00014 1.08159 D65 -0.99748 0.00000 0.00002 0.00001 0.00003 -0.99745 D66 1.03921 0.00000 -0.00015 0.00012 -0.00003 1.03917 D67 -3.12039 -0.00001 -0.00007 0.00002 -0.00005 -3.12044 D68 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D69 -2.10973 0.00001 -0.00001 0.00000 -0.00001 -2.10974 D70 2.10432 0.00001 0.00001 0.00008 0.00009 2.10441 D71 -2.10426 -0.00001 -0.00002 -0.00010 -0.00012 -2.10438 D72 2.06917 0.00000 -0.00003 -0.00009 -0.00011 2.06906 D73 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D74 2.10978 -0.00001 0.00000 -0.00002 -0.00003 2.10976 D75 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D76 -2.06910 0.00000 0.00001 0.00006 0.00008 -2.06903 D77 0.37783 -0.00001 -0.00170 -0.00128 -0.00297 0.37486 D78 2.43696 -0.00001 -0.00160 -0.00147 -0.00307 2.43388 D79 -1.73463 -0.00003 -0.00126 -0.00186 -0.00312 -1.73776 D80 -0.37780 0.00001 0.00168 0.00126 0.00295 -0.37485 D81 -2.43692 0.00001 0.00159 0.00146 0.00305 -2.43387 D82 1.73467 0.00002 0.00125 0.00185 0.00310 1.73777 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005542 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-3.104264D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627814 -0.669754 1.487025 2 1 0 -0.558101 -1.278401 2.384520 3 6 0 -0.627722 0.668995 1.487402 4 1 0 -0.557927 1.277126 2.385240 5 6 0 0.434636 -0.776720 -0.761280 6 6 0 0.434736 0.777086 -0.760849 7 6 0 -0.733228 -1.294542 0.115268 8 1 0 -0.714335 -2.387800 0.149020 9 6 0 -0.733055 1.294570 0.115998 10 1 0 -0.714014 2.387807 0.150366 11 6 0 -2.039149 0.778280 -0.556797 12 1 0 -2.903807 1.169928 -0.012633 13 1 0 -2.104065 1.169118 -1.580235 14 6 0 -2.039249 -0.777698 -0.557243 15 1 0 -2.104202 -1.167941 -1.580906 16 1 0 -2.903965 -1.169546 -0.013316 17 1 0 0.338895 -1.187335 -1.774079 18 1 0 0.339034 1.188275 -1.773418 19 8 0 1.723254 1.143791 -0.275271 20 8 0 1.723101 -1.143859 -0.275887 21 6 0 2.343541 -0.000224 0.276588 22 1 0 3.402681 -0.000216 -0.008194 23 1 0 2.247146 -0.000513 1.372100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086650 0.000000 3 C 1.338749 2.145231 0.000000 4 H 2.145231 2.555526 1.086650 0.000000 5 C 2.488999 3.336655 2.876676 3.886393 0.000000 6 C 2.876681 3.886398 2.489002 3.336658 1.553807 7 C 1.511022 2.276056 2.397781 3.434672 1.549317 8 H 2.179318 2.500527 3.338078 4.296141 2.178155 9 C 2.397782 3.434672 1.511022 2.276056 2.534435 10 H 3.338078 4.296141 2.179318 2.500527 3.487797 11 C 2.875044 3.882626 2.486527 3.331433 2.929070 12 H 3.288395 4.152468 2.771570 3.356254 3.936383 13 H 3.868960 4.909138 3.440946 4.257605 3.301814 14 C 2.486530 3.331437 2.875048 3.882630 2.482286 15 H 3.440946 4.257608 3.868958 4.909137 2.696394 16 H 2.771584 3.356269 3.288414 4.152489 3.443838 17 H 3.440526 4.255213 3.875251 4.917091 1.097057 18 H 3.875249 4.917091 3.440526 4.255217 2.212413 19 O 3.452847 4.259821 2.976497 3.507119 2.363282 20 O 2.976481 3.507100 3.452825 4.259795 1.424970 21 C 3.277557 3.807445 3.277549 3.807433 2.307386 22 H 4.350730 4.800690 4.350724 4.800681 3.159017 23 H 2.954063 3.244596 2.954049 3.244572 2.904995 6 7 8 9 10 6 C 0.000000 7 C 2.534436 0.000000 8 H 3.487798 1.093943 0.000000 9 C 1.549317 2.589111 3.682566 0.000000 10 H 2.178155 3.682566 4.775607 1.093943 0.000000 11 C 2.482286 2.540412 3.503909 1.557270 2.201507 12 H 3.443838 3.286545 4.180592 2.178129 2.510974 13 H 2.696404 3.289916 4.192057 2.184631 2.532276 14 C 2.929063 1.557270 2.201507 2.540411 3.503909 15 H 3.301792 2.184629 2.532278 3.289906 4.192047 16 H 3.936383 2.178131 2.510971 3.286554 4.180602 17 H 2.212413 2.174989 2.499745 3.298684 4.194489 18 H 1.097056 3.298676 4.194481 2.174987 2.499746 19 O 1.424969 3.483144 4.312076 2.491842 2.769299 20 O 2.363283 2.491839 2.769302 3.483133 4.312063 21 C 2.307384 3.341824 3.881674 3.341814 3.881658 22 H 3.159017 4.335466 4.761837 4.335459 4.761825 23 H 2.904989 3.483786 3.995677 3.483767 3.995645 11 12 13 14 15 11 C 0.000000 12 H 1.094137 0.000000 13 H 1.097449 1.759819 0.000000 14 C 1.555979 2.199388 2.200184 0.000000 15 H 2.200184 2.926513 2.337059 1.097449 0.000000 16 H 2.199388 2.339474 2.926504 1.094137 1.759819 17 H 3.316702 4.378869 3.399779 2.702603 2.450799 18 H 2.702594 3.690084 2.450800 3.316680 3.399738 19 O 3.790584 4.634582 4.043753 4.234153 4.658133 20 O 4.234154 5.179883 4.658153 3.790583 4.043749 21 C 4.528639 5.384010 4.959471 4.528641 4.959462 22 H 5.524539 6.414129 5.844904 5.524540 5.844892 23 H 4.764398 5.460745 5.386776 4.764406 5.386776 16 17 18 19 20 16 H 0.000000 17 H 3.690088 0.000000 18 H 4.378850 2.375610 0.000000 19 O 5.179894 3.097906 2.040217 0.000000 20 O 4.634582 2.040220 3.097917 2.287650 0.000000 21 C 5.384020 3.103719 3.103724 1.413533 1.413533 22 H 6.414136 3.730199 3.730209 2.049527 2.049529 23 H 5.460766 3.866317 3.866315 2.073096 2.073095 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632222 -0.669390 1.479894 2 1 0 -0.566539 -1.277788 2.377862 3 6 0 -0.632215 0.669359 1.479908 4 1 0 -0.566527 1.277738 2.377888 5 6 0 0.440415 -0.776899 -0.763542 6 6 0 0.440416 0.776907 -0.763533 7 6 0 -0.731379 -1.294557 0.107844 8 1 0 -0.712571 -2.387805 0.141978 9 6 0 -0.731369 1.294555 0.107871 10 1 0 -0.712552 2.387802 0.142027 11 6 0 -2.034368 0.778000 -0.570697 12 1 0 -2.901508 1.169740 -0.030564 13 1 0 -2.094669 1.168556 -1.594525 14 6 0 -2.034370 -0.777978 -0.570720 15 1 0 -2.094658 -1.168503 -1.594561 16 1 0 -2.901518 -1.169733 -0.030611 17 1 0 0.349291 -1.187795 -1.776654 18 1 0 0.349279 1.187815 -1.776638 19 8 0 1.726697 1.143825 -0.272221 20 8 0 1.726689 -1.143825 -0.272215 21 6 0 2.344547 -0.000001 0.282755 22 1 0 3.404968 -0.000003 0.002777 23 1 0 2.243188 0.000001 1.377819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406875 1.1622978 1.0592410 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066796787 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_endo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000088 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001247 0.000043534 0.000021179 2 1 0.000001171 -0.000010954 0.000005404 3 6 0.000001262 -0.000043664 0.000021208 4 1 0.000001177 0.000011059 0.000005485 5 6 -0.000055176 0.000081933 -0.000014348 6 6 -0.000055699 -0.000082243 -0.000014410 7 6 0.000001695 -0.000023862 -0.000058511 8 1 0.000002459 0.000015168 0.000005304 9 6 0.000001766 0.000024015 -0.000058575 10 1 0.000002407 -0.000015116 0.000005330 11 6 -0.000011371 0.000031949 0.000011365 12 1 0.000009561 -0.000003245 -0.000003744 13 1 0.000003082 -0.000002621 0.000004407 14 6 -0.000011273 -0.000032042 0.000011195 15 1 0.000002929 0.000002690 0.000004419 16 1 0.000009676 0.000003250 -0.000003633 17 1 -0.000008436 0.000006939 0.000005278 18 1 -0.000008369 -0.000006852 0.000004939 19 8 0.000045235 -0.000011809 0.000043674 20 8 0.000044958 0.000011647 0.000043189 21 6 -0.000004188 0.000000315 -0.000061033 22 1 0.000015705 -0.000000095 0.000024638 23 1 0.000010180 0.000000002 -0.000002761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082243 RMS 0.000026798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066674 RMS 0.000011578 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 1 2 3 4 5 6 7 DE= -4.00D-07 DEPred=-3.10D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.82D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03013 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05011 0.05548 0.06536 0.06873 Eigenvalues --- 0.07565 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08447 0.08787 0.09656 0.10147 0.10451 Eigenvalues --- 0.11750 0.12152 0.12472 0.14625 0.16000 Eigenvalues --- 0.16845 0.18528 0.20203 0.24225 0.24778 Eigenvalues --- 0.25544 0.25812 0.27432 0.28066 0.28584 Eigenvalues --- 0.30127 0.32888 0.32907 0.33015 0.33188 Eigenvalues --- 0.33193 0.33225 0.33339 0.33381 0.33903 Eigenvalues --- 0.34488 0.35065 0.35944 0.36217 0.36342 Eigenvalues --- 0.39095 0.39391 0.51264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.16585130D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12691 -0.02749 -0.18877 0.08351 0.00584 Iteration 1 RMS(Cart)= 0.00014518 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R4 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R5 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R6 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R7 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R8 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R9 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R10 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R11 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R12 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R13 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R14 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94277 R15 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R16 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94277 R17 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R18 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R19 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 A1 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A4 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A5 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A6 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A7 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A8 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A9 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A10 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A11 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A12 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A13 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A14 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A15 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A16 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A17 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A18 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A19 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A20 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A21 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A22 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A23 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A24 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A25 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A26 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A27 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A28 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A29 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A30 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A31 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A32 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A33 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86459 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A36 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A37 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A39 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A42 1.86459 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D3 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D6 -0.01529 0.00000 0.00004 -0.00009 -0.00004 -0.01533 D7 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D8 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D9 3.12545 -0.00001 -0.00003 -0.00003 -0.00007 3.12539 D10 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D11 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D12 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D13 1.00791 0.00001 0.00005 0.00000 0.00004 1.00795 D14 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D15 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D16 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D17 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D18 -2.12050 0.00000 0.00003 0.00000 0.00003 -2.12047 D19 2.13732 0.00000 0.00003 -0.00011 -0.00007 2.13724 D20 2.12052 0.00000 -0.00004 0.00000 -0.00004 2.12048 D21 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D22 -2.02536 0.00000 0.00000 -0.00011 -0.00011 -2.02547 D23 -2.13729 0.00000 -0.00004 0.00010 0.00006 -2.13723 D24 2.02539 0.00000 -0.00001 0.00010 0.00009 2.02548 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94631 D27 -3.10407 0.00000 0.00001 0.00005 0.00006 -3.10400 D28 1.08329 0.00000 -0.00002 -0.00001 -0.00004 1.08325 D29 -3.09431 0.00000 0.00002 -0.00003 0.00000 -3.09431 D30 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D31 -1.06476 0.00000 0.00004 -0.00004 0.00000 -1.06476 D32 1.09629 0.00000 0.00004 -0.00004 -0.00001 1.09629 D33 -1.06151 0.00000 0.00009 0.00001 0.00010 -1.06141 D34 3.12584 0.00000 0.00005 -0.00006 0.00000 3.12584 D35 0.22449 0.00000 -0.00025 -0.00015 -0.00040 0.22409 D36 -1.86417 -0.00001 -0.00030 -0.00014 -0.00044 -1.86461 D37 2.30600 -0.00001 -0.00029 -0.00010 -0.00039 2.30562 D38 0.94625 0.00000 0.00005 0.00001 0.00005 0.94630 D39 3.10406 0.00000 0.00000 -0.00005 -0.00006 3.10400 D40 -1.08330 0.00000 0.00003 0.00002 0.00005 -1.08325 D41 3.09429 0.00000 -0.00002 0.00003 0.00001 3.09430 D42 -1.03109 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D43 1.06474 0.00000 -0.00004 0.00004 0.00001 1.06475 D44 -1.09631 0.00000 -0.00003 0.00005 0.00002 -1.09629 D45 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D46 -3.12586 0.00000 -0.00005 0.00006 0.00001 -3.12584 D47 -0.22452 0.00000 0.00025 0.00016 0.00042 -0.22410 D48 1.86415 0.00001 0.00031 0.00015 0.00046 1.86460 D49 -2.30603 0.00001 0.00029 0.00011 0.00040 -2.30562 D50 0.95470 0.00001 0.00005 -0.00001 0.00005 0.95475 D51 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D52 -1.16829 0.00000 0.00001 0.00002 0.00002 -1.16827 D53 -1.08160 0.00001 0.00005 0.00005 0.00010 -1.08150 D54 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D55 3.07859 0.00000 0.00000 0.00007 0.00007 3.07866 D56 3.12043 0.00000 0.00003 -0.00002 0.00001 3.12044 D57 -1.03919 0.00000 0.00002 -0.00004 -0.00002 -1.03921 D58 0.99744 0.00000 -0.00002 0.00000 -0.00001 0.99743 D59 1.16827 0.00000 0.00000 -0.00001 -0.00001 1.16826 D60 -3.07828 0.00000 -0.00004 0.00004 0.00000 -3.07829 D61 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D62 -3.07861 0.00000 0.00000 -0.00006 -0.00006 -3.07867 D63 -1.04198 0.00000 -0.00003 -0.00002 -0.00005 -1.04203 D64 1.08159 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D65 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D66 1.03917 0.00000 -0.00001 0.00005 0.00003 1.03921 D67 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D68 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D69 -2.10974 0.00000 0.00003 0.00000 0.00003 -2.10970 D70 2.10441 0.00000 0.00004 -0.00004 0.00000 2.10441 D71 -2.10438 0.00000 -0.00005 0.00003 -0.00002 -2.10440 D72 2.06906 0.00000 -0.00001 0.00003 0.00002 2.06907 D73 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D74 2.10976 0.00000 -0.00004 -0.00001 -0.00005 2.10971 D75 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D76 -2.06903 0.00000 0.00000 -0.00004 -0.00004 -2.06906 D77 0.37486 -0.00001 -0.00043 -0.00027 -0.00070 0.37416 D78 2.43388 0.00001 -0.00035 -0.00008 -0.00043 2.43345 D79 -1.73776 0.00000 -0.00030 -0.00028 -0.00058 -1.73834 D80 -0.37485 0.00001 0.00042 0.00027 0.00069 -0.37415 D81 -2.43387 -0.00001 0.00035 0.00008 0.00042 -2.43345 D82 1.73777 0.00000 0.00029 0.00028 0.00057 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001197 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-4.952701D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,7) 1.511 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R5 R(3,9) 1.511 -DE/DX = 0.0 ! ! R6 R(5,6) 1.5538 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.5493 -DE/DX = 0.0 ! ! R8 R(5,17) 1.0971 -DE/DX = 0.0 ! ! R9 R(5,20) 1.425 -DE/DX = 0.0001 ! ! R10 R(6,9) 1.5493 -DE/DX = 0.0 ! ! R11 R(6,18) 1.0971 -DE/DX = 0.0 ! ! R12 R(6,19) 1.425 -DE/DX = 0.0001 ! ! R13 R(7,8) 1.0939 -DE/DX = 0.0 ! ! R14 R(7,14) 1.5573 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0939 -DE/DX = 0.0 ! ! R16 R(9,11) 1.5573 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0941 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0974 -DE/DX = 0.0 ! ! R19 R(11,14) 1.556 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0974 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.0472 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5123 -DE/DX = 0.0 ! ! A3 A(3,1,7) 114.4405 -DE/DX = 0.0 ! ! A4 A(1,3,4) 124.0472 -DE/DX = 0.0 ! ! A5 A(1,3,9) 114.4405 -DE/DX = 0.0 ! ! A6 A(4,3,9) 121.5123 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.5188 -DE/DX = 0.0 ! ! A8 A(6,5,17) 111.9964 -DE/DX = 0.0 ! ! A9 A(6,5,20) 104.9214 -DE/DX = 0.0 ! ! A10 A(7,5,17) 109.3557 -DE/DX = 0.0 ! ! A11 A(7,5,20) 113.7504 -DE/DX = 0.0 ! ! A12 A(17,5,20) 107.2744 -DE/DX = 0.0 ! ! A13 A(5,6,9) 109.5188 -DE/DX = 0.0 ! ! A14 A(5,6,18) 111.9965 -DE/DX = 0.0 ! ! A15 A(5,6,19) 104.9215 -DE/DX = 0.0 ! ! A16 A(9,6,18) 109.3555 -DE/DX = 0.0 ! ! A17 A(9,6,19) 113.7507 -DE/DX = 0.0 ! ! A18 A(18,6,19) 107.2744 -DE/DX = 0.0 ! ! A19 A(1,7,5) 108.8344 -DE/DX = 0.0 ! ! A20 A(1,7,8) 112.5825 -DE/DX = 0.0 ! ! A21 A(1,7,14) 108.2598 -DE/DX = 0.0 ! ! A22 A(5,7,8) 109.7827 -DE/DX = 0.0 ! ! A23 A(5,7,14) 106.0767 -DE/DX = 0.0 ! ! A24 A(8,7,14) 111.069 -DE/DX = 0.0 ! ! A25 A(3,9,6) 108.8346 -DE/DX = 0.0 ! ! A26 A(3,9,10) 112.5825 -DE/DX = 0.0 ! ! A27 A(3,9,11) 108.2596 -DE/DX = 0.0 ! ! A28 A(6,9,10) 109.7826 -DE/DX = 0.0 ! ! A29 A(6,9,11) 106.0767 -DE/DX = 0.0 ! ! A30 A(10,9,11) 111.069 -DE/DX = 0.0 ! ! A31 A(9,11,12) 109.2237 -DE/DX = 0.0 ! ! A32 A(9,11,13) 109.5385 -DE/DX = 0.0 ! ! A33 A(9,11,14) 109.3728 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.8329 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.98 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.8463 -DE/DX = 0.0 ! ! A37 A(7,14,11) 109.3728 -DE/DX = 0.0 ! ! A38 A(7,14,15) 109.5383 -DE/DX = 0.0 ! ! A39 A(7,14,16) 109.2239 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.8463 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.9801 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.8329 -DE/DX = 0.0 ! ! A43 A(6,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(5,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8075 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8077 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5275 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 179.9499 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -179.9498 -DE/DX = 0.0 ! ! D4 D(7,1,3,9) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) -122.8247 -DE/DX = 0.0 ! ! D6 D(2,1,7,8) -0.876 -DE/DX = 0.0 ! ! D7 D(2,1,7,14) 122.2999 -DE/DX = 0.0 ! ! D8 D(3,1,7,5) 57.1264 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) 179.0751 -DE/DX = 0.0 ! ! D10 D(3,1,7,14) -57.749 -DE/DX = 0.0 ! ! D11 D(1,3,9,6) -57.1265 -DE/DX = 0.0 ! ! D12 D(1,3,9,10) -179.0753 -DE/DX = 0.0 ! ! D13 D(1,3,9,11) 57.7489 -DE/DX = 0.0 ! ! D14 D(4,3,9,6) 122.8249 -DE/DX = 0.0 ! ! D15 D(4,3,9,10) 0.8761 -DE/DX = 0.0 ! ! D16 D(4,3,9,11) -122.2997 -DE/DX = 0.0 ! ! D17 D(7,5,6,9) 0.0005 -DE/DX = 0.0 ! ! D18 D(7,5,6,18) -121.4955 -DE/DX = 0.0 ! ! D19 D(7,5,6,19) 122.4591 -DE/DX = 0.0 ! ! D20 D(17,5,6,9) 121.4968 -DE/DX = 0.0 ! ! D21 D(17,5,6,18) 0.0008 -DE/DX = 0.0 ! ! D22 D(17,5,6,19) -116.0446 -DE/DX = 0.0 ! ! D23 D(20,5,6,9) -122.4578 -DE/DX = 0.0 ! ! D24 D(20,5,6,18) 116.0462 -DE/DX = 0.0 ! ! D25 D(20,5,6,19) 0.0008 -DE/DX = 0.0 ! ! D26 D(6,5,7,1) -54.2168 -DE/DX = 0.0 ! ! D27 D(6,5,7,8) -177.8499 -DE/DX = 0.0 ! ! D28 D(6,5,7,14) 62.0677 -DE/DX = 0.0 ! ! D29 D(17,5,7,1) -177.2906 -DE/DX = 0.0 ! ! D30 D(17,5,7,8) 59.0763 -DE/DX = 0.0 ! ! D31 D(17,5,7,14) -61.0062 -DE/DX = 0.0 ! ! D32 D(20,5,7,1) 62.813 -DE/DX = 0.0 ! ! D33 D(20,5,7,8) -60.8201 -DE/DX = 0.0 ! ! D34 D(20,5,7,14) 179.0975 -DE/DX = 0.0 ! ! D35 D(6,5,20,21) 12.8626 -DE/DX = 0.0 ! ! D36 D(7,5,20,21) -106.809 -DE/DX = 0.0 ! ! D37 D(17,5,20,21) 132.1242 -DE/DX = 0.0 ! ! D38 D(5,6,9,3) 54.216 -DE/DX = 0.0 ! ! D39 D(5,6,9,10) 177.8493 -DE/DX = 0.0 ! ! D40 D(5,6,9,11) -62.0683 -DE/DX = 0.0 ! ! D41 D(18,6,9,3) 177.2898 -DE/DX = 0.0 ! ! D42 D(18,6,9,10) -59.077 -DE/DX = 0.0 ! ! D43 D(18,6,9,11) 61.0054 -DE/DX = 0.0 ! ! D44 D(19,6,9,3) -62.8139 -DE/DX = 0.0 ! ! D45 D(19,6,9,10) 60.8193 -DE/DX = 0.0 ! ! D46 D(19,6,9,11) -179.0983 -DE/DX = 0.0 ! ! D47 D(5,6,19,21) -12.8639 -DE/DX = 0.0 ! ! D48 D(9,6,19,21) 106.8077 -DE/DX = 0.0 ! ! D49 D(18,6,19,21) -132.1256 -DE/DX = 0.0 ! ! D50 D(1,7,14,11) 54.7003 -DE/DX = 0.0 ! ! D51 D(1,7,14,15) 176.3718 -DE/DX = 0.0 ! ! D52 D(1,7,14,16) -66.9381 -DE/DX = 0.0 ! ! D53 D(5,7,14,11) -61.9713 -DE/DX = 0.0 ! ! D54 D(5,7,14,15) 59.7002 -DE/DX = 0.0 ! ! D55 D(5,7,14,16) 176.3903 -DE/DX = 0.0 ! ! D56 D(8,7,14,11) 178.7875 -DE/DX = 0.0 ! ! D57 D(8,7,14,15) -59.541 -DE/DX = 0.0 ! ! D58 D(8,7,14,16) 57.1491 -DE/DX = 0.0 ! ! D59 D(3,9,11,12) 66.9372 -DE/DX = 0.0 ! ! D60 D(3,9,11,13) -176.3727 -DE/DX = 0.0 ! ! D61 D(3,9,11,14) -54.7011 -DE/DX = 0.0 ! ! D62 D(6,9,11,12) -176.3911 -DE/DX = 0.0 ! ! D63 D(6,9,11,13) -59.701 -DE/DX = 0.0 ! ! D64 D(6,9,11,14) 61.9706 -DE/DX = 0.0 ! ! D65 D(10,9,11,12) -57.1499 -DE/DX = 0.0 ! ! D66 D(10,9,11,13) 59.5402 -DE/DX = 0.0 ! ! D67 D(10,9,11,14) -178.7882 -DE/DX = 0.0 ! ! D68 D(9,11,14,7) 0.0005 -DE/DX = 0.0 ! ! D69 D(9,11,14,15) -120.879 -DE/DX = 0.0 ! ! D70 D(9,11,14,16) 120.5737 -DE/DX = 0.0 ! ! D71 D(12,11,14,7) -120.5723 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 118.5482 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 0.0008 -DE/DX = 0.0 ! ! D74 D(13,11,14,7) 120.8803 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) 0.0008 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) -118.5466 -DE/DX = 0.0 ! ! D77 D(6,19,21,20) 21.4777 -DE/DX = 0.0 ! ! D78 D(6,19,21,22) 139.4512 -DE/DX = 0.0 ! ! D79 D(6,19,21,23) -99.5661 -DE/DX = 0.0 ! ! D80 D(5,20,21,19) -21.4771 -DE/DX = 0.0 ! ! D81 D(5,20,21,22) -139.4505 -DE/DX = 0.0 ! ! D82 D(5,20,21,23) 99.5667 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627814 -0.669754 1.487025 2 1 0 -0.558101 -1.278401 2.384520 3 6 0 -0.627722 0.668995 1.487402 4 1 0 -0.557927 1.277126 2.385240 5 6 0 0.434636 -0.776720 -0.761280 6 6 0 0.434736 0.777086 -0.760849 7 6 0 -0.733228 -1.294542 0.115268 8 1 0 -0.714335 -2.387800 0.149020 9 6 0 -0.733055 1.294570 0.115998 10 1 0 -0.714014 2.387807 0.150366 11 6 0 -2.039149 0.778280 -0.556797 12 1 0 -2.903807 1.169928 -0.012633 13 1 0 -2.104065 1.169118 -1.580235 14 6 0 -2.039249 -0.777698 -0.557243 15 1 0 -2.104202 -1.167941 -1.580906 16 1 0 -2.903965 -1.169546 -0.013316 17 1 0 0.338895 -1.187335 -1.774079 18 1 0 0.339034 1.188275 -1.773418 19 8 0 1.723254 1.143791 -0.275271 20 8 0 1.723101 -1.143859 -0.275887 21 6 0 2.343541 -0.000224 0.276588 22 1 0 3.402681 -0.000216 -0.008194 23 1 0 2.247146 -0.000513 1.372100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086650 0.000000 3 C 1.338749 2.145231 0.000000 4 H 2.145231 2.555526 1.086650 0.000000 5 C 2.488999 3.336655 2.876676 3.886393 0.000000 6 C 2.876681 3.886398 2.489002 3.336658 1.553807 7 C 1.511022 2.276056 2.397781 3.434672 1.549317 8 H 2.179318 2.500527 3.338078 4.296141 2.178155 9 C 2.397782 3.434672 1.511022 2.276056 2.534435 10 H 3.338078 4.296141 2.179318 2.500527 3.487797 11 C 2.875044 3.882626 2.486527 3.331433 2.929070 12 H 3.288395 4.152468 2.771570 3.356254 3.936383 13 H 3.868960 4.909138 3.440946 4.257605 3.301814 14 C 2.486530 3.331437 2.875048 3.882630 2.482286 15 H 3.440946 4.257608 3.868958 4.909137 2.696394 16 H 2.771584 3.356269 3.288414 4.152489 3.443838 17 H 3.440526 4.255213 3.875251 4.917091 1.097057 18 H 3.875249 4.917091 3.440526 4.255217 2.212413 19 O 3.452847 4.259821 2.976497 3.507119 2.363282 20 O 2.976481 3.507100 3.452825 4.259795 1.424970 21 C 3.277557 3.807445 3.277549 3.807433 2.307386 22 H 4.350730 4.800690 4.350724 4.800681 3.159017 23 H 2.954063 3.244596 2.954049 3.244572 2.904995 6 7 8 9 10 6 C 0.000000 7 C 2.534436 0.000000 8 H 3.487798 1.093943 0.000000 9 C 1.549317 2.589111 3.682566 0.000000 10 H 2.178155 3.682566 4.775607 1.093943 0.000000 11 C 2.482286 2.540412 3.503909 1.557270 2.201507 12 H 3.443838 3.286545 4.180592 2.178129 2.510974 13 H 2.696404 3.289916 4.192057 2.184631 2.532276 14 C 2.929063 1.557270 2.201507 2.540411 3.503909 15 H 3.301792 2.184629 2.532278 3.289906 4.192047 16 H 3.936383 2.178131 2.510971 3.286554 4.180602 17 H 2.212413 2.174989 2.499745 3.298684 4.194489 18 H 1.097056 3.298676 4.194481 2.174987 2.499746 19 O 1.424969 3.483144 4.312076 2.491842 2.769299 20 O 2.363283 2.491839 2.769302 3.483133 4.312063 21 C 2.307384 3.341824 3.881674 3.341814 3.881658 22 H 3.159017 4.335466 4.761837 4.335459 4.761825 23 H 2.904989 3.483786 3.995677 3.483767 3.995645 11 12 13 14 15 11 C 0.000000 12 H 1.094137 0.000000 13 H 1.097449 1.759819 0.000000 14 C 1.555979 2.199388 2.200184 0.000000 15 H 2.200184 2.926513 2.337059 1.097449 0.000000 16 H 2.199388 2.339474 2.926504 1.094137 1.759819 17 H 3.316702 4.378869 3.399779 2.702603 2.450799 18 H 2.702594 3.690084 2.450800 3.316680 3.399738 19 O 3.790584 4.634582 4.043753 4.234153 4.658133 20 O 4.234154 5.179883 4.658153 3.790583 4.043749 21 C 4.528639 5.384010 4.959471 4.528641 4.959462 22 H 5.524539 6.414129 5.844904 5.524540 5.844892 23 H 4.764398 5.460745 5.386776 4.764406 5.386776 16 17 18 19 20 16 H 0.000000 17 H 3.690088 0.000000 18 H 4.378850 2.375610 0.000000 19 O 5.179894 3.097906 2.040217 0.000000 20 O 4.634582 2.040220 3.097917 2.287650 0.000000 21 C 5.384020 3.103719 3.103724 1.413533 1.413533 22 H 6.414136 3.730199 3.730209 2.049527 2.049529 23 H 5.460766 3.866317 3.866315 2.073096 2.073095 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632222 -0.669390 1.479894 2 1 0 -0.566539 -1.277788 2.377862 3 6 0 -0.632215 0.669359 1.479908 4 1 0 -0.566527 1.277738 2.377888 5 6 0 0.440415 -0.776899 -0.763542 6 6 0 0.440416 0.776907 -0.763533 7 6 0 -0.731379 -1.294557 0.107844 8 1 0 -0.712571 -2.387805 0.141978 9 6 0 -0.731369 1.294555 0.107871 10 1 0 -0.712552 2.387802 0.142027 11 6 0 -2.034368 0.778000 -0.570697 12 1 0 -2.901508 1.169740 -0.030564 13 1 0 -2.094669 1.168556 -1.594525 14 6 0 -2.034370 -0.777978 -0.570720 15 1 0 -2.094658 -1.168503 -1.594561 16 1 0 -2.901518 -1.169733 -0.030611 17 1 0 0.349291 -1.187795 -1.776654 18 1 0 0.349279 1.187815 -1.776638 19 8 0 1.726697 1.143825 -0.272221 20 8 0 1.726689 -1.143825 -0.272215 21 6 0 2.344547 -0.000001 0.282755 22 1 0 3.404968 -0.000003 0.002777 23 1 0 2.243188 0.000001 1.377819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406875 1.1622978 1.0592410 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.367828 0.664726 -0.047095 -0.026687 -0.028432 2 H 0.367828 0.592201 -0.047095 -0.006758 0.002309 0.000063 3 C 0.664726 -0.047095 4.941697 0.367828 -0.028431 -0.026687 4 H -0.047095 -0.006758 0.367828 0.592201 0.000063 0.002309 5 C -0.026687 0.002309 -0.028431 0.000063 4.892630 0.331143 6 C -0.028432 0.000063 -0.026687 0.002309 0.331143 4.892628 7 C 0.360505 -0.042708 -0.045469 0.005446 0.343219 -0.048107 8 H -0.036686 -0.005661 0.006232 -0.000137 -0.037270 0.005480 9 C -0.045469 0.005446 0.360506 -0.042708 -0.048107 0.343218 10 H 0.006232 -0.000137 -0.036686 -0.005661 0.005480 -0.037270 11 C -0.030771 -0.000116 -0.029883 0.003026 -0.016249 -0.033795 12 H 0.002201 -0.000009 -0.004543 0.000506 0.000220 0.003783 13 H 0.000968 0.000018 0.005205 -0.000170 0.001435 -0.005205 14 C -0.029883 0.003026 -0.030771 -0.000116 -0.033795 -0.016249 15 H 0.005205 -0.000170 0.000968 0.000018 -0.005205 0.001435 16 H -0.004543 0.000506 0.002201 -0.000009 0.003783 0.000220 17 H 0.005960 -0.000173 0.000872 0.000019 0.365725 -0.034798 18 H 0.000872 0.000019 0.005960 -0.000173 -0.034798 0.365726 19 O -0.000935 -0.000027 0.005344 0.000132 -0.036361 0.246287 20 O 0.005344 0.000132 -0.000935 -0.000027 0.246286 -0.036360 21 C 0.001171 -0.000082 0.001171 -0.000082 -0.059602 -0.059601 22 H 0.000368 -0.000003 0.000368 -0.000003 0.003252 0.003252 23 H 0.001422 0.000313 0.001422 0.000313 0.001235 0.001235 7 8 9 10 11 12 1 C 0.360505 -0.036686 -0.045469 0.006232 -0.030771 0.002201 2 H -0.042708 -0.005661 0.005446 -0.000137 -0.000116 -0.000009 3 C -0.045469 0.006232 0.360506 -0.036686 -0.029883 -0.004543 4 H 0.005446 -0.000137 -0.042708 -0.005661 0.003026 0.000506 5 C 0.343219 -0.037270 -0.048107 0.005480 -0.016249 0.000220 6 C -0.048107 0.005480 0.343218 -0.037270 -0.033795 0.003783 7 C 5.082383 0.369219 0.008009 0.000148 -0.043914 0.001518 8 H 0.369219 0.606830 0.000148 0.000001 0.005288 -0.000133 9 C 0.008009 0.000148 5.082385 0.369219 0.327552 -0.025572 10 H 0.000148 0.000001 0.369219 0.606830 -0.036562 -0.002562 11 C -0.043914 0.005288 0.327552 -0.036562 5.111681 0.367222 12 H 0.001518 -0.000133 -0.025572 -0.002562 0.367222 0.583397 13 H 0.001133 -0.000157 -0.036318 -0.001859 0.360620 -0.036783 14 C 0.327552 -0.036562 -0.043914 0.005288 0.351544 -0.030269 15 H -0.036319 -0.001858 0.001133 -0.000157 -0.032473 0.004279 16 H -0.025572 -0.002562 0.001518 -0.000133 -0.030269 -0.009863 17 H -0.064674 -0.003932 0.002838 -0.000193 0.000491 0.000020 18 H 0.002838 -0.000193 -0.064674 -0.003932 0.000160 -0.000230 19 O 0.000024 -0.000065 -0.049861 0.000432 0.002811 -0.000061 20 O -0.049862 0.000432 0.000023 -0.000065 0.000215 0.000001 21 C 0.000408 -0.000365 0.000408 -0.000365 -0.000047 0.000002 22 H -0.000444 -0.000004 -0.000444 -0.000004 0.000014 0.000000 23 H 0.002649 0.000090 0.002649 0.000090 -0.000086 0.000001 13 14 15 16 17 18 1 C 0.000968 -0.029883 0.005205 -0.004543 0.005960 0.000872 2 H 0.000018 0.003026 -0.000170 0.000506 -0.000173 0.000019 3 C 0.005205 -0.030771 0.000968 0.002201 0.000872 0.005960 4 H -0.000170 -0.000116 0.000018 -0.000009 0.000019 -0.000173 5 C 0.001435 -0.033795 -0.005205 0.003783 0.365725 -0.034798 6 C -0.005205 -0.016249 0.001435 0.000220 -0.034798 0.365726 7 C 0.001133 0.327552 -0.036319 -0.025572 -0.064674 0.002838 8 H -0.000157 -0.036562 -0.001858 -0.002562 -0.003932 -0.000193 9 C -0.036318 -0.043914 0.001133 0.001518 0.002838 -0.064674 10 H -0.001859 0.005288 -0.000157 -0.000133 -0.000193 -0.003932 11 C 0.360620 0.351544 -0.032473 -0.030269 0.000491 0.000160 12 H -0.036783 -0.030269 0.004279 -0.009863 0.000020 -0.000230 13 H 0.605967 -0.032473 -0.008683 0.004279 -0.000441 0.006535 14 C -0.032473 5.111681 0.360620 0.367223 0.000160 0.000491 15 H -0.008683 0.360620 0.605968 -0.036783 0.006535 -0.000441 16 H 0.004279 0.367223 -0.036783 0.583397 -0.000230 0.000020 17 H -0.000441 0.000160 0.006535 -0.000230 0.627300 -0.005568 18 H 0.006535 0.000491 -0.000441 0.000020 -0.005568 0.627300 19 O 0.000069 0.000215 0.000001 0.000001 0.002296 -0.041649 20 O 0.000001 0.002811 0.000069 -0.000061 -0.041649 0.002296 21 C -0.000008 -0.000047 -0.000008 0.000002 0.006308 0.006309 22 H 0.000000 0.000014 0.000000 0.000000 0.000260 0.000260 23 H -0.000003 -0.000086 -0.000003 0.000001 -0.000527 -0.000527 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.000368 0.001422 2 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 3 C 0.005344 -0.000935 0.001171 0.000368 0.001422 4 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 5 C -0.036361 0.246286 -0.059602 0.003252 0.001235 6 C 0.246287 -0.036360 -0.059601 0.003252 0.001235 7 C 0.000024 -0.049862 0.000408 -0.000444 0.002649 8 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 9 C -0.049861 0.000023 0.000408 -0.000444 0.002649 10 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 11 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 12 H -0.000061 0.000001 0.000002 0.000000 0.000001 13 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 14 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 15 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 16 H 0.000001 -0.000061 0.000002 0.000000 0.000001 17 H 0.002296 -0.041649 0.006308 0.000260 -0.000527 18 H -0.041649 0.002296 0.006309 0.000260 -0.000527 19 O 8.247637 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247639 0.264797 -0.034085 -0.049626 21 C 0.264797 0.264797 4.639605 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049626 -0.049626 0.358832 -0.069858 0.673621 Mulliken charges: 1 1 C -0.113997 2 H 0.131078 3 C -0.113998 4 H 0.131078 5 C 0.129724 6 C 0.129724 7 C -0.147984 8 H 0.131865 9 C -0.147984 10 H 0.131865 11 C -0.276459 12 H 0.146875 13 H 0.135870 14 C -0.276459 15 H 0.135870 16 H 0.146875 17 H 0.133402 18 H 0.133402 19 O -0.508716 20 O -0.508716 21 C 0.211412 22 H 0.138806 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017081 3 C 0.017079 5 C 0.263126 6 C 0.263126 7 C -0.016118 9 C -0.016118 11 C 0.006286 14 C 0.006286 19 O -0.508716 20 O -0.508716 21 C 0.476684 Electronic spatial extent (au): = 1343.1035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= -0.0001 ZZZ= -1.2827 XYY= -6.8158 XXY= -0.0001 XXZ= 3.2842 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7026 YYYY= -445.6099 ZZZZ= -349.6682 XXXY= -0.0001 XXXZ= 5.4138 YYYX= 0.0002 YYYZ= -0.0001 ZZZX= -2.3191 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8156 YYZZ= -128.5712 XXYZ= 0.0001 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066796787D+02 E-N=-2.515053890987D+03 KE= 4.960199786200D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d)|C9H12O2|JS6815|14- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.627814127,-0.6697539551,1.487 0246326|H,-0.5581008722,-1.2784005028,2.3845196759|C,-0.62772248,0.668 9947064,1.4874016452|H,-0.5579267187,1.2771255437,2.3852396224|C,0.434 6363841,-0.7767200839,-0.7612797322|C,0.4347357906,0.7770863706,-0.760 8486553|C,-0.7332283624,-1.2945416196,0.1152684251|H,-0.7143347342,-2. 3878004349,0.1490200898|C,-0.733055002,1.2945695867,0.1159980693|H,-0. 714014286,2.3878066003,0.1503655829|C,-2.0391487591,0.7782804666,-0.55 67970281|H,-2.9038068047,1.169927517,-0.0126332022|H,-2.1040648858,1.1 691180528,-1.580235313|C,-2.0392490958,-0.7776982055,-0.5572428002|H,- 2.104201661,-1.1679408733,-1.5809058991|H,-2.9039650581,-1.1695462553, -0.0133156773|H,0.3388954674,-1.1873346436,-1.7740793488|H,0.339034123 9,1.1882750238,-1.7734183577|O,1.7232535679,1.1437912121,-0.2752713726 |O,1.7231013727,-1.1438591062,-0.2758869799|C,2.343540755,-0.000224126 ,0.2765879646|H,3.4026811635,-0.0002161101,-0.0081939114|H,2.247146222 ,-0.0005131638,1.3720995701||Version=EM64W-G09RevD.01|State=1-A|HF=-50 0.5857096|RMSD=4.114e-009|RMSF=2.680e-005|Dipole=-0.6590037,0.0000334, 0.0376611|Quadrupole=-0.6950014,-1.3340778,2.0290792,-0.0004386,1.4612 184,-0.0009945|PG=C01 [X(C9H12O2)]||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 6 minutes 12.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 22:41:42 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_endo_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.627814127,-0.6697539551,1.4870246326 H,0,-0.5581008722,-1.2784005028,2.3845196759 C,0,-0.62772248,0.6689947064,1.4874016452 H,0,-0.5579267187,1.2771255437,2.3852396224 C,0,0.4346363841,-0.7767200839,-0.7612797322 C,0,0.4347357906,0.7770863706,-0.7608486553 C,0,-0.7332283624,-1.2945416196,0.1152684251 H,0,-0.7143347342,-2.3878004349,0.1490200898 C,0,-0.733055002,1.2945695867,0.1159980693 H,0,-0.714014286,2.3878066003,0.1503655829 C,0,-2.0391487591,0.7782804666,-0.5567970281 H,0,-2.9038068047,1.169927517,-0.0126332022 H,0,-2.1040648858,1.1691180528,-1.580235313 C,0,-2.0392490958,-0.7776982055,-0.5572428002 H,0,-2.104201661,-1.1679408733,-1.5809058991 H,0,-2.9039650581,-1.1695462553,-0.0133156773 H,0,0.3388954674,-1.1873346436,-1.7740793488 H,0,0.3390341239,1.1882750238,-1.7734183577 O,0,1.7232535679,1.1437912121,-0.2752713726 O,0,1.7231013727,-1.1438591062,-0.2758869799 C,0,2.343540755,-0.000224126,0.2765879646 H,0,3.4026811635,-0.0002161101,-0.0081939114 H,0,2.247146222,-0.0005131638,1.3720995701 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.511 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0866 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.511 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.5538 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.5493 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.0971 calculate D2E/DX2 analytically ! ! R9 R(5,20) 1.425 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5493 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.0971 calculate D2E/DX2 analytically ! ! R12 R(6,19) 1.425 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0939 calculate D2E/DX2 analytically ! ! R14 R(7,14) 1.5573 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.5573 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0941 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0974 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.556 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.0472 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 114.4405 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.0472 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 114.4405 calculate D2E/DX2 analytically ! ! A6 A(4,3,9) 121.5123 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.5188 calculate D2E/DX2 analytically ! ! A8 A(6,5,17) 111.9964 calculate D2E/DX2 analytically ! ! A9 A(6,5,20) 104.9214 calculate D2E/DX2 analytically ! ! A10 A(7,5,17) 109.3557 calculate D2E/DX2 analytically ! ! A11 A(7,5,20) 113.7504 calculate D2E/DX2 analytically ! ! A12 A(17,5,20) 107.2744 calculate D2E/DX2 analytically ! ! A13 A(5,6,9) 109.5188 calculate D2E/DX2 analytically ! ! A14 A(5,6,18) 111.9965 calculate D2E/DX2 analytically ! ! A15 A(5,6,19) 104.9215 calculate D2E/DX2 analytically ! ! A16 A(9,6,18) 109.3555 calculate D2E/DX2 analytically ! ! A17 A(9,6,19) 113.7507 calculate D2E/DX2 analytically ! ! A18 A(18,6,19) 107.2744 calculate D2E/DX2 analytically ! ! A19 A(1,7,5) 108.8344 calculate D2E/DX2 analytically ! ! A20 A(1,7,8) 112.5825 calculate D2E/DX2 analytically ! ! A21 A(1,7,14) 108.2598 calculate D2E/DX2 analytically ! ! A22 A(5,7,8) 109.7827 calculate D2E/DX2 analytically ! ! A23 A(5,7,14) 106.0767 calculate D2E/DX2 analytically ! ! A24 A(8,7,14) 111.069 calculate D2E/DX2 analytically ! ! A25 A(3,9,6) 108.8346 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 112.5825 calculate D2E/DX2 analytically ! ! A27 A(3,9,11) 108.2596 calculate D2E/DX2 analytically ! ! A28 A(6,9,10) 109.7826 calculate D2E/DX2 analytically ! ! A29 A(6,9,11) 106.0767 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 111.069 calculate D2E/DX2 analytically ! ! A31 A(9,11,12) 109.2237 calculate D2E/DX2 analytically ! ! A32 A(9,11,13) 109.5385 calculate D2E/DX2 analytically ! ! A33 A(9,11,14) 109.3728 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 106.8329 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.98 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.8463 calculate D2E/DX2 analytically ! ! A37 A(7,14,11) 109.3728 calculate D2E/DX2 analytically ! ! A38 A(7,14,15) 109.5383 calculate D2E/DX2 analytically ! ! A39 A(7,14,16) 109.2239 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.8463 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 110.9801 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 106.8329 calculate D2E/DX2 analytically ! ! A43 A(6,19,21) 108.7575 calculate D2E/DX2 analytically ! ! A44 A(5,20,21) 108.7576 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8075 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8077 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5275 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) 179.9499 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -179.9498 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,9) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,5) -122.8247 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,8) -0.876 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,14) 122.2999 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,5) 57.1264 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,8) 179.0751 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,14) -57.749 calculate D2E/DX2 analytically ! ! D11 D(1,3,9,6) -57.1265 calculate D2E/DX2 analytically ! ! D12 D(1,3,9,10) -179.0753 calculate D2E/DX2 analytically ! ! D13 D(1,3,9,11) 57.7489 calculate D2E/DX2 analytically ! ! D14 D(4,3,9,6) 122.8249 calculate D2E/DX2 analytically ! ! D15 D(4,3,9,10) 0.8761 calculate D2E/DX2 analytically ! ! D16 D(4,3,9,11) -122.2997 calculate D2E/DX2 analytically ! ! D17 D(7,5,6,9) 0.0005 calculate D2E/DX2 analytically ! ! D18 D(7,5,6,18) -121.4955 calculate D2E/DX2 analytically ! ! D19 D(7,5,6,19) 122.4591 calculate D2E/DX2 analytically ! ! D20 D(17,5,6,9) 121.4968 calculate D2E/DX2 analytically ! ! D21 D(17,5,6,18) 0.0008 calculate D2E/DX2 analytically ! ! D22 D(17,5,6,19) -116.0446 calculate D2E/DX2 analytically ! ! D23 D(20,5,6,9) -122.4578 calculate D2E/DX2 analytically ! ! D24 D(20,5,6,18) 116.0462 calculate D2E/DX2 analytically ! ! D25 D(20,5,6,19) 0.0008 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,1) -54.2168 calculate D2E/DX2 analytically ! ! D27 D(6,5,7,8) -177.8499 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,14) 62.0677 calculate D2E/DX2 analytically ! ! D29 D(17,5,7,1) -177.2906 calculate D2E/DX2 analytically ! ! D30 D(17,5,7,8) 59.0763 calculate D2E/DX2 analytically ! ! D31 D(17,5,7,14) -61.0062 calculate D2E/DX2 analytically ! ! D32 D(20,5,7,1) 62.813 calculate D2E/DX2 analytically ! ! D33 D(20,5,7,8) -60.8201 calculate D2E/DX2 analytically ! ! D34 D(20,5,7,14) 179.0975 calculate D2E/DX2 analytically ! ! D35 D(6,5,20,21) 12.8626 calculate D2E/DX2 analytically ! ! D36 D(7,5,20,21) -106.809 calculate D2E/DX2 analytically ! ! D37 D(17,5,20,21) 132.1242 calculate D2E/DX2 analytically ! ! D38 D(5,6,9,3) 54.216 calculate D2E/DX2 analytically ! ! D39 D(5,6,9,10) 177.8493 calculate D2E/DX2 analytically ! ! D40 D(5,6,9,11) -62.0683 calculate D2E/DX2 analytically ! ! D41 D(18,6,9,3) 177.2898 calculate D2E/DX2 analytically ! ! D42 D(18,6,9,10) -59.077 calculate D2E/DX2 analytically ! ! D43 D(18,6,9,11) 61.0054 calculate D2E/DX2 analytically ! ! D44 D(19,6,9,3) -62.8139 calculate D2E/DX2 analytically ! ! D45 D(19,6,9,10) 60.8193 calculate D2E/DX2 analytically ! ! D46 D(19,6,9,11) -179.0983 calculate D2E/DX2 analytically ! ! D47 D(5,6,19,21) -12.8639 calculate D2E/DX2 analytically ! ! D48 D(9,6,19,21) 106.8077 calculate D2E/DX2 analytically ! ! D49 D(18,6,19,21) -132.1256 calculate D2E/DX2 analytically ! ! D50 D(1,7,14,11) 54.7003 calculate D2E/DX2 analytically ! ! D51 D(1,7,14,15) 176.3718 calculate D2E/DX2 analytically ! ! D52 D(1,7,14,16) -66.9381 calculate D2E/DX2 analytically ! ! D53 D(5,7,14,11) -61.9713 calculate D2E/DX2 analytically ! ! D54 D(5,7,14,15) 59.7002 calculate D2E/DX2 analytically ! ! D55 D(5,7,14,16) 176.3903 calculate D2E/DX2 analytically ! ! D56 D(8,7,14,11) 178.7875 calculate D2E/DX2 analytically ! ! D57 D(8,7,14,15) -59.541 calculate D2E/DX2 analytically ! ! D58 D(8,7,14,16) 57.1491 calculate D2E/DX2 analytically ! ! D59 D(3,9,11,12) 66.9372 calculate D2E/DX2 analytically ! ! D60 D(3,9,11,13) -176.3727 calculate D2E/DX2 analytically ! ! D61 D(3,9,11,14) -54.7011 calculate D2E/DX2 analytically ! ! D62 D(6,9,11,12) -176.3911 calculate D2E/DX2 analytically ! ! D63 D(6,9,11,13) -59.701 calculate D2E/DX2 analytically ! ! D64 D(6,9,11,14) 61.9706 calculate D2E/DX2 analytically ! ! D65 D(10,9,11,12) -57.1499 calculate D2E/DX2 analytically ! ! D66 D(10,9,11,13) 59.5402 calculate D2E/DX2 analytically ! ! D67 D(10,9,11,14) -178.7882 calculate D2E/DX2 analytically ! ! D68 D(9,11,14,7) 0.0005 calculate D2E/DX2 analytically ! ! D69 D(9,11,14,15) -120.879 calculate D2E/DX2 analytically ! ! D70 D(9,11,14,16) 120.5737 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,7) -120.5723 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 118.5482 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 0.0008 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,7) 120.8803 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) 0.0008 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) -118.5466 calculate D2E/DX2 analytically ! ! D77 D(6,19,21,20) 21.4777 calculate D2E/DX2 analytically ! ! D78 D(6,19,21,22) 139.4512 calculate D2E/DX2 analytically ! ! D79 D(6,19,21,23) -99.5661 calculate D2E/DX2 analytically ! ! D80 D(5,20,21,19) -21.4771 calculate D2E/DX2 analytically ! ! D81 D(5,20,21,22) -139.4505 calculate D2E/DX2 analytically ! ! D82 D(5,20,21,23) 99.5667 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 -0.627814 -0.669754 1.487025 2 1 0 -0.558101 -1.278401 2.384520 3 6 0 -0.627722 0.668995 1.487402 4 1 0 -0.557927 1.277126 2.385240 5 6 0 0.434636 -0.776720 -0.761280 6 6 0 0.434736 0.777086 -0.760849 7 6 0 -0.733228 -1.294542 0.115268 8 1 0 -0.714335 -2.387800 0.149020 9 6 0 -0.733055 1.294570 0.115998 10 1 0 -0.714014 2.387807 0.150366 11 6 0 -2.039149 0.778280 -0.556797 12 1 0 -2.903807 1.169928 -0.012633 13 1 0 -2.104065 1.169118 -1.580235 14 6 0 -2.039249 -0.777698 -0.557243 15 1 0 -2.104202 -1.167941 -1.580906 16 1 0 -2.903965 -1.169546 -0.013316 17 1 0 0.338895 -1.187335 -1.774079 18 1 0 0.339034 1.188275 -1.773418 19 8 0 1.723254 1.143791 -0.275271 20 8 0 1.723101 -1.143859 -0.275887 21 6 0 2.343541 -0.000224 0.276588 22 1 0 3.402681 -0.000216 -0.008194 23 1 0 2.247146 -0.000513 1.372100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086650 0.000000 3 C 1.338749 2.145231 0.000000 4 H 2.145231 2.555526 1.086650 0.000000 5 C 2.488999 3.336655 2.876676 3.886393 0.000000 6 C 2.876681 3.886398 2.489002 3.336658 1.553807 7 C 1.511022 2.276056 2.397781 3.434672 1.549317 8 H 2.179318 2.500527 3.338078 4.296141 2.178155 9 C 2.397782 3.434672 1.511022 2.276056 2.534435 10 H 3.338078 4.296141 2.179318 2.500527 3.487797 11 C 2.875044 3.882626 2.486527 3.331433 2.929070 12 H 3.288395 4.152468 2.771570 3.356254 3.936383 13 H 3.868960 4.909138 3.440946 4.257605 3.301814 14 C 2.486530 3.331437 2.875048 3.882630 2.482286 15 H 3.440946 4.257608 3.868958 4.909137 2.696394 16 H 2.771584 3.356269 3.288414 4.152489 3.443838 17 H 3.440526 4.255213 3.875251 4.917091 1.097057 18 H 3.875249 4.917091 3.440526 4.255217 2.212413 19 O 3.452847 4.259821 2.976497 3.507119 2.363282 20 O 2.976481 3.507100 3.452825 4.259795 1.424970 21 C 3.277557 3.807445 3.277549 3.807433 2.307386 22 H 4.350730 4.800690 4.350724 4.800681 3.159017 23 H 2.954063 3.244596 2.954049 3.244572 2.904995 6 7 8 9 10 6 C 0.000000 7 C 2.534436 0.000000 8 H 3.487798 1.093943 0.000000 9 C 1.549317 2.589111 3.682566 0.000000 10 H 2.178155 3.682566 4.775607 1.093943 0.000000 11 C 2.482286 2.540412 3.503909 1.557270 2.201507 12 H 3.443838 3.286545 4.180592 2.178129 2.510974 13 H 2.696404 3.289916 4.192057 2.184631 2.532276 14 C 2.929063 1.557270 2.201507 2.540411 3.503909 15 H 3.301792 2.184629 2.532278 3.289906 4.192047 16 H 3.936383 2.178131 2.510971 3.286554 4.180602 17 H 2.212413 2.174989 2.499745 3.298684 4.194489 18 H 1.097056 3.298676 4.194481 2.174987 2.499746 19 O 1.424969 3.483144 4.312076 2.491842 2.769299 20 O 2.363283 2.491839 2.769302 3.483133 4.312063 21 C 2.307384 3.341824 3.881674 3.341814 3.881658 22 H 3.159017 4.335466 4.761837 4.335459 4.761825 23 H 2.904989 3.483786 3.995677 3.483767 3.995645 11 12 13 14 15 11 C 0.000000 12 H 1.094137 0.000000 13 H 1.097449 1.759819 0.000000 14 C 1.555979 2.199388 2.200184 0.000000 15 H 2.200184 2.926513 2.337059 1.097449 0.000000 16 H 2.199388 2.339474 2.926504 1.094137 1.759819 17 H 3.316702 4.378869 3.399779 2.702603 2.450799 18 H 2.702594 3.690084 2.450800 3.316680 3.399738 19 O 3.790584 4.634582 4.043753 4.234153 4.658133 20 O 4.234154 5.179883 4.658153 3.790583 4.043749 21 C 4.528639 5.384010 4.959471 4.528641 4.959462 22 H 5.524539 6.414129 5.844904 5.524540 5.844892 23 H 4.764398 5.460745 5.386776 4.764406 5.386776 16 17 18 19 20 16 H 0.000000 17 H 3.690088 0.000000 18 H 4.378850 2.375610 0.000000 19 O 5.179894 3.097906 2.040217 0.000000 20 O 4.634582 2.040220 3.097917 2.287650 0.000000 21 C 5.384020 3.103719 3.103724 1.413533 1.413533 22 H 6.414136 3.730199 3.730209 2.049527 2.049529 23 H 5.460766 3.866317 3.866315 2.073096 2.073095 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632222 -0.669390 1.479894 2 1 0 -0.566539 -1.277788 2.377862 3 6 0 -0.632215 0.669359 1.479908 4 1 0 -0.566527 1.277738 2.377888 5 6 0 0.440415 -0.776899 -0.763542 6 6 0 0.440416 0.776907 -0.763533 7 6 0 -0.731379 -1.294557 0.107844 8 1 0 -0.712571 -2.387805 0.141978 9 6 0 -0.731369 1.294555 0.107871 10 1 0 -0.712552 2.387802 0.142027 11 6 0 -2.034368 0.778000 -0.570697 12 1 0 -2.901508 1.169740 -0.030564 13 1 0 -2.094669 1.168556 -1.594525 14 6 0 -2.034370 -0.777978 -0.570720 15 1 0 -2.094658 -1.168503 -1.594561 16 1 0 -2.901518 -1.169733 -0.030611 17 1 0 0.349291 -1.187795 -1.776654 18 1 0 0.349279 1.187815 -1.776638 19 8 0 1.726697 1.143825 -0.272221 20 8 0 1.726689 -1.143825 -0.272215 21 6 0 2.344547 -0.000001 0.282755 22 1 0 3.404968 -0.000003 0.002777 23 1 0 2.243188 0.000001 1.377819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406875 1.1622978 1.0592410 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066796787 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_endo_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.22D-13 7.99D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.51D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.367828 0.664726 -0.047095 -0.026687 -0.028432 2 H 0.367828 0.592201 -0.047095 -0.006758 0.002309 0.000063 3 C 0.664726 -0.047095 4.941698 0.367828 -0.028431 -0.026687 4 H -0.047095 -0.006758 0.367828 0.592201 0.000063 0.002309 5 C -0.026687 0.002309 -0.028431 0.000063 4.892630 0.331143 6 C -0.028432 0.000063 -0.026687 0.002309 0.331143 4.892629 7 C 0.360505 -0.042708 -0.045469 0.005446 0.343219 -0.048107 8 H -0.036686 -0.005661 0.006232 -0.000137 -0.037270 0.005480 9 C -0.045469 0.005446 0.360506 -0.042708 -0.048107 0.343218 10 H 0.006232 -0.000137 -0.036686 -0.005661 0.005480 -0.037270 11 C -0.030771 -0.000116 -0.029883 0.003026 -0.016249 -0.033795 12 H 0.002201 -0.000009 -0.004543 0.000506 0.000220 0.003783 13 H 0.000968 0.000018 0.005205 -0.000170 0.001435 -0.005205 14 C -0.029883 0.003026 -0.030771 -0.000116 -0.033795 -0.016249 15 H 0.005205 -0.000170 0.000968 0.000018 -0.005205 0.001435 16 H -0.004543 0.000506 0.002201 -0.000009 0.003783 0.000220 17 H 0.005960 -0.000173 0.000872 0.000019 0.365725 -0.034798 18 H 0.000872 0.000019 0.005960 -0.000173 -0.034798 0.365726 19 O -0.000935 -0.000027 0.005344 0.000132 -0.036361 0.246287 20 O 0.005344 0.000132 -0.000935 -0.000027 0.246286 -0.036360 21 C 0.001171 -0.000082 0.001171 -0.000082 -0.059602 -0.059601 22 H 0.000368 -0.000003 0.000368 -0.000003 0.003252 0.003252 23 H 0.001422 0.000313 0.001422 0.000313 0.001235 0.001235 7 8 9 10 11 12 1 C 0.360505 -0.036686 -0.045469 0.006232 -0.030771 0.002201 2 H -0.042708 -0.005661 0.005446 -0.000137 -0.000116 -0.000009 3 C -0.045469 0.006232 0.360506 -0.036686 -0.029883 -0.004543 4 H 0.005446 -0.000137 -0.042708 -0.005661 0.003026 0.000506 5 C 0.343219 -0.037270 -0.048107 0.005480 -0.016249 0.000220 6 C -0.048107 0.005480 0.343218 -0.037270 -0.033795 0.003783 7 C 5.082383 0.369219 0.008009 0.000148 -0.043914 0.001518 8 H 0.369219 0.606830 0.000148 0.000001 0.005288 -0.000133 9 C 0.008009 0.000148 5.082384 0.369219 0.327552 -0.025572 10 H 0.000148 0.000001 0.369219 0.606830 -0.036562 -0.002562 11 C -0.043914 0.005288 0.327552 -0.036562 5.111681 0.367222 12 H 0.001518 -0.000133 -0.025572 -0.002562 0.367222 0.583397 13 H 0.001133 -0.000157 -0.036318 -0.001859 0.360620 -0.036783 14 C 0.327552 -0.036562 -0.043914 0.005288 0.351543 -0.030269 15 H -0.036319 -0.001858 0.001133 -0.000157 -0.032473 0.004279 16 H -0.025572 -0.002562 0.001518 -0.000133 -0.030269 -0.009863 17 H -0.064674 -0.003932 0.002838 -0.000193 0.000491 0.000020 18 H 0.002838 -0.000193 -0.064674 -0.003932 0.000160 -0.000230 19 O 0.000024 -0.000065 -0.049861 0.000432 0.002811 -0.000061 20 O -0.049862 0.000432 0.000023 -0.000065 0.000215 0.000001 21 C 0.000408 -0.000365 0.000408 -0.000365 -0.000047 0.000002 22 H -0.000444 -0.000004 -0.000444 -0.000004 0.000014 0.000000 23 H 0.002649 0.000090 0.002649 0.000090 -0.000086 0.000001 13 14 15 16 17 18 1 C 0.000968 -0.029883 0.005205 -0.004543 0.005960 0.000872 2 H 0.000018 0.003026 -0.000170 0.000506 -0.000173 0.000019 3 C 0.005205 -0.030771 0.000968 0.002201 0.000872 0.005960 4 H -0.000170 -0.000116 0.000018 -0.000009 0.000019 -0.000173 5 C 0.001435 -0.033795 -0.005205 0.003783 0.365725 -0.034798 6 C -0.005205 -0.016249 0.001435 0.000220 -0.034798 0.365726 7 C 0.001133 0.327552 -0.036319 -0.025572 -0.064674 0.002838 8 H -0.000157 -0.036562 -0.001858 -0.002562 -0.003932 -0.000193 9 C -0.036318 -0.043914 0.001133 0.001518 0.002838 -0.064674 10 H -0.001859 0.005288 -0.000157 -0.000133 -0.000193 -0.003932 11 C 0.360620 0.351543 -0.032473 -0.030269 0.000491 0.000160 12 H -0.036783 -0.030269 0.004279 -0.009863 0.000020 -0.000230 13 H 0.605967 -0.032473 -0.008683 0.004279 -0.000441 0.006535 14 C -0.032473 5.111681 0.360620 0.367223 0.000160 0.000491 15 H -0.008683 0.360620 0.605968 -0.036783 0.006535 -0.000441 16 H 0.004279 0.367223 -0.036783 0.583397 -0.000230 0.000020 17 H -0.000441 0.000160 0.006535 -0.000230 0.627300 -0.005568 18 H 0.006535 0.000491 -0.000441 0.000020 -0.005568 0.627300 19 O 0.000069 0.000215 0.000001 0.000001 0.002296 -0.041649 20 O 0.000001 0.002811 0.000069 -0.000061 -0.041649 0.002296 21 C -0.000008 -0.000047 -0.000008 0.000002 0.006308 0.006309 22 H 0.000000 0.000014 0.000000 0.000000 0.000260 0.000260 23 H -0.000003 -0.000086 -0.000003 0.000001 -0.000527 -0.000527 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.000368 0.001422 2 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 3 C 0.005344 -0.000935 0.001171 0.000368 0.001422 4 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 5 C -0.036361 0.246286 -0.059602 0.003252 0.001235 6 C 0.246287 -0.036360 -0.059601 0.003252 0.001235 7 C 0.000024 -0.049862 0.000408 -0.000444 0.002649 8 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 9 C -0.049861 0.000023 0.000408 -0.000444 0.002649 10 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 11 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 12 H -0.000061 0.000001 0.000002 0.000000 0.000001 13 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 14 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 15 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 16 H 0.000001 -0.000061 0.000002 0.000000 0.000001 17 H 0.002296 -0.041649 0.006308 0.000260 -0.000527 18 H -0.041649 0.002296 0.006309 0.000260 -0.000527 19 O 8.247637 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247639 0.264798 -0.034085 -0.049626 21 C 0.264797 0.264798 4.639604 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049626 -0.049626 0.358832 -0.069858 0.673621 Mulliken charges: 1 1 C -0.113997 2 H 0.131078 3 C -0.113999 4 H 0.131078 5 C 0.129724 6 C 0.129724 7 C -0.147983 8 H 0.131865 9 C -0.147983 10 H 0.131865 11 C -0.276459 12 H 0.146875 13 H 0.135870 14 C -0.276459 15 H 0.135870 16 H 0.146875 17 H 0.133402 18 H 0.133402 19 O -0.508716 20 O -0.508716 21 C 0.211413 22 H 0.138806 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017081 3 C 0.017079 5 C 0.263125 6 C 0.263126 7 C -0.016118 9 C -0.016118 11 C 0.006286 14 C 0.006286 19 O -0.508716 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035100 2 H 0.011830 3 C -0.035101 4 H 0.011831 5 C 0.434933 6 C 0.434934 7 C 0.049086 8 H -0.043183 9 C 0.049084 10 H -0.043183 11 C 0.091032 12 H -0.040329 13 H -0.042335 14 C 0.091033 15 H -0.042335 16 H -0.040329 17 H -0.070862 18 H -0.070860 19 O -0.688287 20 O -0.688288 21 C 0.839484 22 H -0.079992 23 H -0.093062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023270 3 C -0.023271 5 C 0.364071 6 C 0.364074 7 C 0.005903 9 C 0.005901 11 C 0.008369 14 C 0.008369 19 O -0.688287 20 O -0.688288 21 C 0.666430 Electronic spatial extent (au): = 1343.1035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= -0.0001 ZZZ= -1.2827 XYY= -6.8158 XXY= -0.0001 XXZ= 3.2842 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7027 YYYY= -445.6099 ZZZZ= -349.6682 XXXY= -0.0001 XXXZ= 5.4138 YYYX= 0.0002 YYYZ= -0.0001 ZZZX= -2.3191 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8156 YYZZ= -128.5711 XXYZ= 0.0001 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066796787D+02 E-N=-2.515053888515D+03 KE= 4.960199777388D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 5.895 0.000 125.786 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 --- -5.8868 0.0005 0.0006 0.0008 8.7544 9.7000 Low frequencies --- 82.0099 179.8718 221.6561 Diagonal vibrational polarizability: 11.8385590 3.6653073 7.4609697 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 -- 82.0098 179.8671 221.6556 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1521 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 -0.03 0.07 0.00 -0.02 -0.03 0.07 0.02 2 1 -0.10 -0.17 -0.07 0.10 0.00 -0.02 -0.04 0.09 0.04 3 6 0.06 -0.12 0.03 0.07 0.00 -0.02 0.03 0.07 -0.02 4 1 0.10 -0.17 0.07 0.10 0.00 -0.02 0.04 0.09 -0.04 5 6 0.03 -0.04 0.05 0.00 0.00 -0.05 0.01 -0.04 0.02 6 6 -0.03 -0.04 -0.05 0.00 0.00 -0.05 -0.01 -0.04 -0.02 7 6 -0.06 -0.03 -0.07 0.03 0.00 -0.02 0.00 0.01 0.04 8 1 -0.12 -0.04 -0.13 0.03 0.00 -0.02 -0.01 0.01 0.08 9 6 0.06 -0.03 0.07 0.03 0.00 -0.02 0.00 0.01 -0.04 10 1 0.12 -0.04 0.13 0.03 0.00 -0.02 0.01 0.01 -0.08 11 6 0.00 0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 12 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 -0.19 0.42 13 1 -0.10 0.22 0.17 -0.06 0.00 0.05 -0.38 0.17 0.22 14 6 0.00 0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 15 1 0.10 0.22 -0.17 -0.06 0.00 0.05 0.38 0.17 -0.22 16 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 -0.19 -0.42 17 1 0.18 -0.10 0.05 0.00 -0.02 -0.04 -0.03 -0.06 0.03 18 1 -0.18 -0.10 -0.05 0.00 0.02 -0.04 0.03 -0.06 -0.03 19 8 0.04 0.03 -0.28 0.02 -0.02 -0.07 -0.03 -0.02 0.05 20 8 -0.04 0.03 0.28 0.02 0.02 -0.07 0.03 -0.02 -0.05 21 6 0.00 0.15 0.00 -0.19 0.00 0.21 0.00 -0.03 0.00 22 1 0.00 0.06 0.00 -0.09 0.00 0.62 0.00 0.01 0.00 23 1 0.00 0.40 0.00 -0.64 0.00 0.16 0.00 -0.07 0.00 4 5 6 A A A Frequencies -- 223.0788 340.8101 349.4033 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9133 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 2 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 3 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 4 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 5 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 6 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 7 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 8 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 9 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 10 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 11 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 12 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 13 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 14 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 15 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 16 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 17 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 18 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 19 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 20 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 22 1 -0.04 0.00 -0.18 0.00 0.32 0.00 -0.08 0.00 -0.02 23 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3577 482.8103 568.3995 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 2 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 3 6 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 4 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 5 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 6 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 7 6 0.13 0.05 -0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 8 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 9 6 -0.13 0.05 0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 10 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 11 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.04 12 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 13 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 14 6 0.09 0.12 0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 15 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 16 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 17 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 18 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 19 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 21 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3394 652.8398 733.9139 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7865 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.23 0.16 0.10 -0.07 -0.13 0.00 0.03 2 1 -0.23 -0.22 0.10 0.38 0.09 -0.10 0.66 -0.03 -0.05 3 6 0.04 -0.01 0.23 -0.16 0.10 0.07 -0.13 0.00 0.03 4 1 -0.23 0.22 0.10 -0.38 0.09 0.10 0.66 0.03 -0.05 5 6 0.08 0.05 -0.19 -0.06 -0.09 -0.06 0.04 -0.01 -0.05 6 6 0.08 -0.05 -0.19 0.06 -0.09 0.06 0.04 0.01 -0.05 7 6 0.02 0.30 0.00 -0.15 -0.07 -0.03 -0.01 0.03 -0.01 8 1 0.06 0.30 -0.04 -0.13 -0.06 0.16 -0.01 0.03 -0.01 9 6 0.02 -0.30 0.00 0.15 -0.07 0.03 -0.01 -0.03 -0.01 10 1 0.06 -0.30 -0.04 0.13 -0.06 -0.16 -0.01 -0.03 -0.01 11 6 -0.12 -0.04 -0.07 0.17 -0.08 0.08 0.07 -0.01 0.03 12 1 -0.09 0.09 -0.11 0.28 0.01 0.19 0.09 -0.06 0.11 13 1 0.04 0.03 -0.05 0.12 0.02 0.12 -0.03 0.01 0.05 14 6 -0.12 0.04 -0.07 -0.17 -0.08 -0.08 0.07 0.01 0.03 15 1 0.04 -0.03 -0.05 -0.12 0.02 -0.12 -0.03 -0.01 0.05 16 1 -0.09 -0.09 -0.11 -0.28 0.01 -0.19 0.09 0.06 0.11 17 1 0.07 -0.17 -0.10 0.00 -0.05 -0.08 0.02 -0.05 -0.03 18 1 0.07 0.17 -0.10 0.00 -0.05 0.08 0.02 0.05 -0.03 19 8 -0.01 0.01 0.03 0.04 0.07 0.03 0.00 0.06 0.01 20 8 -0.01 -0.01 0.03 -0.04 0.07 -0.03 0.00 -0.06 0.01 21 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.03 0.00 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 23 1 0.02 0.00 0.01 0.00 0.04 0.00 -0.06 0.00 -0.03 13 14 15 A A A Frequencies -- 744.3304 791.6761 812.5850 Red. masses -- 7.1268 2.1583 4.8431 Frc consts -- 2.3264 0.7970 1.8841 IR Inten -- 3.8487 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 2 1 -0.36 0.03 0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 3 6 0.08 0.00 0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 4 1 -0.36 -0.03 0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 5 6 0.08 -0.14 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 6 6 0.08 0.14 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 7 6 -0.02 -0.05 0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 8 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 9 6 -0.02 0.05 0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 10 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 11 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 12 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 0.29 0.05 0.18 13 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 14 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 15 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 16 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 17 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 0.09 18 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 19 8 0.05 0.40 0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 20 8 0.05 -0.40 0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 21 6 -0.15 0.00 -0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 -0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7067 859.3934 865.8218 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1444 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 -0.04 0.00 0.00 2 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 0.19 0.03 0.01 3 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 -0.04 0.00 0.00 4 1 -0.04 0.02 -0.12 -0.12 -0.30 0.32 0.19 -0.03 0.01 5 6 0.00 0.06 0.07 -0.06 -0.01 0.16 0.02 0.08 0.03 6 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 0.02 -0.08 0.03 7 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 0.11 -0.03 0.00 8 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 0.45 -0.03 -0.01 9 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 0.11 0.03 0.00 10 1 -0.08 -0.12 -0.11 0.06 0.15 0.00 0.45 0.03 -0.01 11 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 -0.10 0.13 0.00 12 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 -0.11 0.34 -0.17 13 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 0.08 -0.06 -0.09 14 6 0.02 0.09 0.11 0.03 -0.05 0.01 -0.10 -0.13 0.00 15 1 0.37 0.35 -0.02 0.08 -0.14 0.05 0.08 0.06 -0.09 16 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 -0.11 -0.34 -0.17 17 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 -0.02 0.17 0.00 18 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 -0.02 -0.17 0.00 19 8 0.00 0.03 -0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 20 8 0.00 -0.03 -0.01 0.02 0.01 -0.02 -0.02 -0.02 0.00 21 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.02 22 1 0.00 0.00 0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 23 1 -0.05 0.00 -0.01 0.00 0.01 0.00 -0.06 0.00 -0.02 19 20 21 A A A Frequencies -- 916.2203 959.8041 971.3699 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2333 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 2 1 0.08 0.08 0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 3 6 0.01 0.02 -0.01 0.01 0.04 0.15 -0.11 0.00 0.03 4 1 -0.08 0.08 -0.05 0.00 0.04 0.17 0.69 -0.04 0.00 5 6 0.00 0.00 0.13 0.02 0.05 0.02 0.00 0.00 0.01 6 6 0.00 0.00 -0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 7 6 0.10 -0.06 -0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 8 1 0.26 -0.06 -0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 9 6 -0.10 -0.06 0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 10 1 -0.26 -0.06 0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 11 6 0.04 0.02 0.12 0.01 -0.07 0.02 0.02 0.00 0.00 12 1 -0.09 0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 0.05 13 1 0.42 0.12 0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 14 6 -0.04 0.02 -0.12 0.01 0.07 0.02 -0.02 0.00 0.00 15 1 -0.42 0.12 -0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 16 1 0.09 0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 17 1 0.00 -0.17 0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 18 1 0.00 -0.17 -0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 19 8 0.02 0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 20 8 -0.02 0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5433 999.6206 1003.2431 Red. masses -- 3.1319 4.9522 2.1892 Frc consts -- 1.8362 2.9155 1.2982 IR Inten -- 52.1170 9.9728 3.6482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 0.06 -0.01 0.13 2 1 0.08 -0.05 -0.11 0.07 0.04 0.00 -0.10 0.17 0.26 3 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 -0.06 -0.01 -0.13 4 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 0.10 0.17 -0.26 5 6 0.11 0.05 0.00 0.22 -0.13 0.11 0.02 -0.02 -0.01 6 6 -0.11 0.05 0.00 0.22 0.13 0.11 -0.02 -0.02 0.01 7 6 -0.05 -0.05 0.02 0.07 0.01 0.02 -0.09 0.08 -0.08 8 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 -0.32 0.07 -0.27 9 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 0.09 0.08 0.08 10 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 0.32 0.07 0.27 11 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 -0.04 -0.05 0.05 12 1 0.14 0.01 0.14 0.01 0.11 -0.01 -0.22 -0.14 -0.17 13 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 0.12 -0.14 0.01 14 6 0.00 0.01 0.08 -0.07 0.07 -0.02 0.04 -0.05 -0.05 15 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 -0.12 -0.14 -0.01 16 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 0.22 -0.14 0.17 17 1 0.39 0.01 0.00 0.27 -0.19 0.13 0.13 -0.05 -0.01 18 1 -0.39 0.01 0.00 0.27 0.19 0.13 -0.13 -0.05 0.01 19 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 -0.02 0.04 -0.01 20 8 0.05 0.11 0.04 -0.05 0.15 0.01 0.02 0.04 0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 -0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 -0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 1035.0225 1050.6209 1055.8820 Red. masses -- 3.8594 2.7357 2.4472 Frc consts -- 2.4359 1.7791 1.6075 IR Inten -- 0.7103 7.1432 8.9849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.08 0.03 0.00 -0.01 0.01 -0.01 0.05 2 1 0.04 -0.18 0.01 -0.13 0.02 0.02 -0.04 -0.26 -0.10 3 6 0.03 -0.09 -0.08 0.03 0.00 -0.01 0.01 0.01 0.05 4 1 -0.04 -0.18 -0.01 -0.13 -0.02 0.02 -0.04 0.26 -0.10 5 6 0.10 -0.11 -0.10 0.13 0.10 -0.02 -0.06 -0.11 0.05 6 6 -0.10 -0.11 0.10 0.13 -0.10 -0.02 -0.06 0.11 0.05 7 6 0.10 0.21 0.05 -0.16 0.00 0.02 -0.04 0.05 -0.12 8 1 0.26 0.22 0.16 -0.14 0.00 0.06 -0.15 0.04 -0.12 9 6 -0.10 0.21 -0.05 -0.16 0.00 0.02 -0.04 -0.05 -0.12 10 1 -0.26 0.22 -0.16 -0.14 0.00 0.06 -0.15 -0.04 -0.12 11 6 0.14 -0.03 0.01 0.06 0.13 0.04 0.04 0.15 0.03 12 1 0.25 0.01 0.15 -0.06 -0.07 0.01 0.21 0.45 0.08 13 1 -0.05 0.02 0.04 0.17 0.37 0.12 0.06 0.05 -0.02 14 6 -0.14 -0.03 -0.01 0.06 -0.13 0.04 0.04 -0.15 0.03 15 1 0.05 0.02 -0.04 0.17 -0.37 0.12 0.06 -0.05 -0.02 16 1 -0.25 0.01 -0.15 -0.06 0.07 0.01 0.21 -0.45 0.08 17 1 0.11 -0.27 -0.04 0.20 0.36 -0.13 0.01 -0.22 0.09 18 1 -0.11 -0.27 0.04 0.20 -0.36 -0.13 0.01 0.22 0.09 19 8 0.04 0.04 0.01 -0.02 -0.02 0.00 0.02 -0.02 0.00 20 8 -0.04 0.04 -0.01 -0.02 0.02 0.00 0.02 0.02 0.00 21 6 0.00 -0.02 0.00 -0.05 0.00 -0.06 -0.01 0.00 0.00 22 1 0.00 -0.20 0.00 -0.04 0.00 0.00 -0.02 0.00 -0.05 23 1 0.00 -0.08 0.00 -0.13 0.00 -0.07 0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.7004 1114.8398 1140.4487 Red. masses -- 6.9743 1.7387 2.7903 Frc consts -- 5.0510 1.2732 2.1382 IR Inten -- 18.0134 0.1835 165.7580 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 -0.01 0.03 0.01 0.01 0.00 0.00 2 1 -0.02 0.07 0.02 0.01 0.18 0.11 -0.02 0.03 0.02 3 6 -0.03 0.00 0.03 0.01 0.03 -0.01 0.01 0.00 0.00 4 1 0.02 0.07 -0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 5 6 0.37 0.03 0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 6 6 -0.37 0.03 -0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 7 6 -0.06 -0.02 -0.01 0.03 -0.01 -0.11 -0.03 0.00 0.00 8 1 -0.25 -0.02 0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 9 6 0.06 -0.02 0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 10 1 0.25 -0.02 -0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 11 6 0.01 -0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 12 1 0.04 0.04 0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 13 1 0.00 -0.05 -0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 14 6 -0.01 -0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 15 1 0.00 -0.05 0.01 0.26 0.10 0.05 0.03 -0.02 0.02 16 1 -0.04 0.04 -0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 17 1 0.23 0.23 0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 18 1 -0.23 0.23 -0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 19 8 0.18 -0.08 0.11 0.00 0.00 0.02 0.11 -0.05 0.11 20 8 -0.18 -0.08 -0.11 0.00 0.00 -0.02 0.11 0.05 0.11 21 6 0.00 0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 -0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 23 1 0.00 -0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8560 1175.9765 1195.8856 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5716 14.4101 112.9473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 2 1 0.02 0.49 0.31 0.02 0.10 0.05 0.03 0.10 0.05 3 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 4 1 0.02 -0.49 0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 5 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 6 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 7 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 8 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 9 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 10 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 11 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 12 1 0.06 0.09 0.03 0.16 0.23 0.08 0.13 0.19 0.06 13 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 14 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 15 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 16 1 0.06 -0.09 0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 17 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 18 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 19 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 20 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 0.09 0.01 0.03 21 6 0.00 0.00 0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 -0.02 0.00 -0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 23 1 0.05 0.00 0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2289 1223.0198 1262.4161 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6959 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 3 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.04 0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 0.01 5 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 7 6 0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 8 1 -0.21 -0.04 -0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 9 6 0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 10 1 -0.21 0.04 -0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 11 6 -0.05 -0.03 0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 12 1 -0.10 -0.06 -0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 13 1 0.30 0.40 0.15 0.00 0.01 0.00 0.06 0.30 0.08 14 6 -0.05 0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 15 1 0.30 -0.40 0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 16 1 -0.10 0.06 -0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 17 1 -0.02 0.02 -0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 18 1 -0.02 -0.02 -0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 19 8 -0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 20 8 -0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 21 6 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 0.03 0.00 0.04 0.00 0.71 0.00 0.00 0.02 0.00 23 1 -0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1271.8318 1284.1742 1326.5217 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8272 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 2 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 3 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 4 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 5 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 6 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 7 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 8 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 9 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 10 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 11 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 12 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 13 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 14 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 15 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 16 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 17 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 18 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2448 1357.9291 1359.2496 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5665 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 2 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 3 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 4 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 5 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 6 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 7 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 8 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 9 6 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 10 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 11 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 12 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 13 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 14 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 15 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 16 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.33 0.11 17 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 18 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 19 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 20 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.1234 1377.1696 1416.8264 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 2 1 -0.02 -0.31 -0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 3 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.02 4 1 0.02 -0.31 0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 5 6 -0.05 0.00 0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 6 6 0.05 0.00 -0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 7 6 0.01 -0.02 0.02 -0.06 0.00 0.02 0.01 0.04 0.11 8 1 0.01 -0.02 -0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 9 6 -0.01 -0.02 -0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 10 1 -0.01 -0.02 0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 11 6 0.02 0.02 0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 12 1 -0.07 -0.11 -0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 13 1 -0.04 -0.05 -0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 14 6 -0.02 0.02 -0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 15 1 0.04 -0.05 0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 16 1 0.07 -0.11 0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 17 1 0.53 -0.02 -0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 18 1 -0.53 -0.02 0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 19 8 0.03 -0.02 0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 20 8 -0.03 -0.02 -0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9337 1457.1122 1517.7671 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 1 -0.01 -0.39 -0.18 0.00 0.02 0.01 0.00 -0.03 -0.01 3 6 -0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.01 -0.39 0.18 0.00 0.02 -0.01 0.00 -0.03 0.01 5 6 0.04 0.04 -0.01 -0.05 0.02 -0.01 0.01 0.00 0.00 6 6 -0.04 0.04 0.01 0.05 0.02 0.01 -0.01 0.00 0.00 7 6 -0.01 -0.04 -0.09 0.01 0.00 0.01 -0.01 -0.01 -0.01 8 1 0.00 -0.04 0.23 -0.04 0.00 0.01 0.01 -0.01 0.01 9 6 0.01 -0.04 0.09 -0.01 0.00 -0.01 0.01 -0.01 0.01 10 1 0.00 -0.04 -0.23 0.04 0.00 -0.01 -0.01 -0.01 -0.01 11 6 0.01 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 12 1 -0.01 -0.07 0.04 -0.02 0.00 -0.03 -0.13 0.24 -0.41 13 1 -0.08 -0.19 -0.07 -0.01 0.02 0.01 -0.42 0.24 0.13 14 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 15 1 0.08 -0.19 0.07 0.01 0.02 -0.01 0.42 0.24 -0.13 16 1 0.01 -0.07 -0.04 0.02 0.00 0.03 0.13 0.24 0.41 17 1 -0.35 -0.18 0.10 0.21 -0.08 0.01 -0.04 -0.01 0.01 18 1 0.35 -0.18 -0.10 -0.21 -0.08 -0.01 0.04 -0.01 -0.01 19 8 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 0.01 0.00 0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 -0.13 0.00 0.00 -0.60 0.00 0.00 0.01 0.00 23 1 0.00 -0.11 0.00 0.00 -0.71 0.00 0.00 0.02 0.00 49 50 51 A A A Frequencies -- 1536.8571 1580.6859 1693.7270 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5876 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.45 0.05 2 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 4 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 8 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.07 -0.28 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 10 1 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.02 0.07 -0.28 11 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 12 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 13 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 14 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.42 0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 16 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 17 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 -0.05 -0.02 0.01 18 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 -0.05 0.02 0.01 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 -0.01 0.00 -0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 -0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0851 3042.4298 3046.0030 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7846 1.1426 32.8127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 6 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 11 6 0.00 0.00 0.00 -0.01 0.02 -0.03 0.01 -0.02 0.03 12 1 0.00 0.00 0.00 0.13 -0.06 -0.10 -0.14 0.06 0.10 13 1 0.00 0.00 0.00 0.02 -0.17 0.46 -0.02 0.15 -0.42 14 6 0.00 0.00 0.00 0.01 0.02 0.03 -0.01 -0.02 -0.03 15 1 0.00 0.00 0.00 -0.02 -0.17 -0.46 0.02 0.15 0.42 16 1 0.00 0.00 0.00 -0.13 -0.06 0.10 0.14 0.06 -0.10 17 1 0.00 0.01 0.04 0.04 0.18 0.44 0.03 0.19 0.47 18 1 0.00 -0.01 0.04 -0.04 0.18 -0.44 -0.03 0.19 -0.47 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9054 3061.7881 3075.8334 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0155 102.5491 88.4851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 6 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 11 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 12 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 13 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 14 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 15 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 16 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 17 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 18 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 23 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.4893 3098.4045 3099.9997 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4498 68.3974 10.5901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 8 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 9 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 10 1 0.00 -0.30 -0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 11 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 12 1 -0.47 0.21 0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 13 1 0.02 -0.08 0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 14 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 15 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 16 1 0.47 0.21 -0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 17 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 0.04 0.10 18 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2474 3185.5557 3207.7018 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5173 7.6401 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 3 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 4 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 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 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 11 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379041552.735571703.80604 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50110 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.79 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.24 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.12 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.43 4450.84 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150369D-76 -76.822842 -176.891132 Total V=0 0.147907D+16 15.169990 34.930193 Vib (Bot) 0.372524D-90 -90.428846 -208.220113 Vib (Bot) 1 0.251042D+01 0.399746 0.920449 Vib (Bot) 2 0.111671D+01 0.047942 0.110390 Vib (Bot) 3 0.891771D+00 -0.049747 -0.114546 Vib (Bot) 4 0.885548D+00 -0.052788 -0.121549 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607786 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366426D+02 1.563986 3.601211 Vib (V=0) 1 0.305973D+01 0.485682 1.118325 Vib (V=0) 2 0.172354D+01 0.236421 0.544380 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151695D+01 0.180972 0.416704 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738424 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001245 0.000043446 0.000021162 2 1 0.000001174 -0.000010944 0.000005408 3 6 0.000001260 -0.000043594 0.000021199 4 1 0.000001181 0.000011058 0.000005496 5 6 -0.000055181 0.000081913 -0.000014320 6 6 -0.000055697 -0.000082225 -0.000014384 7 6 0.000001702 -0.000023873 -0.000058530 8 1 0.000002457 0.000015184 0.000005307 9 6 0.000001769 0.000024028 -0.000058611 10 1 0.000002404 -0.000015126 0.000005335 11 6 -0.000011354 0.000031974 0.000011369 12 1 0.000009549 -0.000003244 -0.000003739 13 1 0.000003078 -0.000002622 0.000004407 14 6 -0.000011254 -0.000032071 0.000011203 15 1 0.000002924 0.000002693 0.000004419 16 1 0.000009664 0.000003252 -0.000003630 17 1 -0.000008439 0.000006940 0.000005268 18 1 -0.000008373 -0.000006850 0.000004929 19 8 0.000045253 -0.000011842 0.000043692 20 8 0.000044974 0.000011680 0.000043206 21 6 -0.000004229 0.000000316 -0.000061049 22 1 0.000015707 -0.000000095 0.000024638 23 1 0.000010189 0.000000002 -0.000002773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082225 RMS 0.000026798 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066661 RMS 0.000011578 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015149 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R4 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R5 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R6 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R7 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R8 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R9 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R10 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R11 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R12 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R13 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R14 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R15 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R16 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R17 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R18 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R19 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A4 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A5 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A6 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A7 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A8 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A9 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A10 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A11 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A12 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A13 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A14 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A15 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A16 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A17 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A18 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A19 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A20 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A21 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A22 1.91607 0.00000 0.00000 0.00002 0.00002 1.91609 A23 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A24 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A25 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A26 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A27 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A28 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A29 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A30 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A31 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A32 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A33 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.86459 0.00000 0.00000 0.00004 0.00004 1.86462 A35 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A36 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A37 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.91180 0.00000 0.00000 0.00001 0.00001 1.91181 A39 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.86459 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D3 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D6 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D7 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D8 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D9 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D10 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D11 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D12 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D13 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D14 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D15 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D16 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -2.12050 0.00000 0.00000 -0.00002 -0.00002 -2.12052 D19 2.13732 0.00000 0.00000 -0.00007 -0.00007 2.13724 D20 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -2.02536 0.00000 0.00000 -0.00006 -0.00006 -2.02542 D23 -2.13729 0.00000 0.00000 0.00005 0.00005 -2.13724 D24 2.02539 0.00000 0.00000 0.00004 0.00004 2.02542 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D27 -3.10407 0.00000 0.00000 0.00009 0.00009 -3.10397 D28 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D29 -3.09431 0.00000 0.00000 -0.00002 -0.00002 -3.09433 D30 1.03108 0.00000 0.00000 0.00009 0.00009 1.03116 D31 -1.06476 0.00000 0.00000 -0.00005 -0.00005 -1.06481 D32 1.09629 0.00000 0.00000 0.00003 0.00003 1.09633 D33 -1.06151 0.00000 0.00000 0.00014 0.00014 -1.06137 D34 3.12584 0.00000 0.00000 0.00000 0.00000 3.12585 D35 0.22449 0.00000 0.00000 -0.00039 -0.00039 0.22410 D36 -1.86417 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D37 2.30600 -0.00001 0.00000 -0.00038 -0.00038 2.30562 D38 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D39 3.10406 0.00000 0.00000 -0.00008 -0.00008 3.10397 D40 -1.08330 0.00000 0.00000 0.00006 0.00006 -1.08324 D41 3.09429 0.00000 0.00000 0.00004 0.00004 3.09433 D42 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D43 1.06474 0.00000 0.00000 0.00006 0.00006 1.06481 D44 -1.09631 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D45 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D46 -3.12586 0.00000 0.00000 0.00001 0.00001 -3.12585 D47 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D48 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D49 -2.30603 0.00001 0.00000 0.00040 0.00040 -2.30562 D50 0.95470 0.00001 0.00000 0.00007 0.00007 0.95477 D51 3.07827 0.00000 0.00000 0.00001 0.00001 3.07828 D52 -1.16829 0.00000 0.00000 0.00007 0.00007 -1.16822 D53 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D54 1.04197 0.00000 0.00000 0.00006 0.00006 1.04202 D55 3.07859 0.00000 0.00000 0.00012 0.00012 3.07871 D56 3.12043 0.00000 0.00000 0.00001 0.00001 3.12044 D57 -1.03919 0.00000 0.00000 -0.00005 -0.00005 -1.03924 D58 0.99744 0.00000 0.00000 0.00000 0.00000 0.99744 D59 1.16827 0.00000 0.00000 -0.00005 -0.00005 1.16822 D60 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D61 -0.95471 -0.00001 0.00000 -0.00006 -0.00006 -0.95477 D62 -3.07861 0.00000 0.00000 -0.00010 -0.00010 -3.07871 D63 -1.04198 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D64 1.08159 -0.00001 0.00000 -0.00011 -0.00011 1.08148 D65 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D66 1.03917 0.00000 0.00000 0.00007 0.00007 1.03924 D67 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 -2.10974 0.00000 0.00000 0.00003 0.00003 -2.10971 D70 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 D71 -2.10438 0.00000 0.00000 -0.00002 -0.00002 -2.10441 D72 2.06906 0.00000 0.00000 0.00001 0.00001 2.06907 D73 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D74 2.10976 0.00000 0.00000 -0.00005 -0.00005 2.10971 D75 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D76 -2.06903 0.00000 0.00000 -0.00004 -0.00004 -2.06907 D77 0.37486 -0.00001 0.00000 -0.00068 -0.00068 0.37417 D78 2.43388 0.00001 0.00000 -0.00038 -0.00038 2.43351 D79 -1.73776 0.00000 0.00000 -0.00063 -0.00063 -1.73839 D80 -0.37485 0.00001 0.00000 0.00067 0.00067 -0.37417 D81 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 D82 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001286 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-6.079926D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,7) 1.511 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R5 R(3,9) 1.511 -DE/DX = 0.0 ! ! R6 R(5,6) 1.5538 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.5493 -DE/DX = 0.0 ! ! R8 R(5,17) 1.0971 -DE/DX = 0.0 ! ! R9 R(5,20) 1.425 -DE/DX = 0.0001 ! ! R10 R(6,9) 1.5493 -DE/DX = 0.0 ! ! R11 R(6,18) 1.0971 -DE/DX = 0.0 ! ! R12 R(6,19) 1.425 -DE/DX = 0.0001 ! ! R13 R(7,8) 1.0939 -DE/DX = 0.0 ! ! R14 R(7,14) 1.5573 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0939 -DE/DX = 0.0 ! ! R16 R(9,11) 1.5573 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0941 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0974 -DE/DX = 0.0 ! ! R19 R(11,14) 1.556 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0974 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.0472 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5123 -DE/DX = 0.0 ! ! A3 A(3,1,7) 114.4405 -DE/DX = 0.0 ! ! A4 A(1,3,4) 124.0472 -DE/DX = 0.0 ! ! A5 A(1,3,9) 114.4405 -DE/DX = 0.0 ! ! A6 A(4,3,9) 121.5123 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.5188 -DE/DX = 0.0 ! ! A8 A(6,5,17) 111.9964 -DE/DX = 0.0 ! ! A9 A(6,5,20) 104.9214 -DE/DX = 0.0 ! ! A10 A(7,5,17) 109.3557 -DE/DX = 0.0 ! ! A11 A(7,5,20) 113.7504 -DE/DX = 0.0 ! ! A12 A(17,5,20) 107.2744 -DE/DX = 0.0 ! ! A13 A(5,6,9) 109.5188 -DE/DX = 0.0 ! ! A14 A(5,6,18) 111.9965 -DE/DX = 0.0 ! ! A15 A(5,6,19) 104.9215 -DE/DX = 0.0 ! ! A16 A(9,6,18) 109.3555 -DE/DX = 0.0 ! ! A17 A(9,6,19) 113.7507 -DE/DX = 0.0 ! ! A18 A(18,6,19) 107.2744 -DE/DX = 0.0 ! ! A19 A(1,7,5) 108.8344 -DE/DX = 0.0 ! ! A20 A(1,7,8) 112.5825 -DE/DX = 0.0 ! ! A21 A(1,7,14) 108.2598 -DE/DX = 0.0 ! ! A22 A(5,7,8) 109.7827 -DE/DX = 0.0 ! ! A23 A(5,7,14) 106.0767 -DE/DX = 0.0 ! ! A24 A(8,7,14) 111.069 -DE/DX = 0.0 ! ! A25 A(3,9,6) 108.8346 -DE/DX = 0.0 ! ! A26 A(3,9,10) 112.5825 -DE/DX = 0.0 ! ! A27 A(3,9,11) 108.2596 -DE/DX = 0.0 ! ! A28 A(6,9,10) 109.7826 -DE/DX = 0.0 ! ! A29 A(6,9,11) 106.0767 -DE/DX = 0.0 ! ! A30 A(10,9,11) 111.069 -DE/DX = 0.0 ! ! A31 A(9,11,12) 109.2237 -DE/DX = 0.0 ! ! A32 A(9,11,13) 109.5385 -DE/DX = 0.0 ! ! A33 A(9,11,14) 109.3728 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.8329 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.98 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.8463 -DE/DX = 0.0 ! ! A37 A(7,14,11) 109.3728 -DE/DX = 0.0 ! ! A38 A(7,14,15) 109.5383 -DE/DX = 0.0 ! ! A39 A(7,14,16) 109.2239 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.8463 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.9801 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.8329 -DE/DX = 0.0 ! ! A43 A(6,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(5,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8075 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8077 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5275 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 179.9499 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -179.9498 -DE/DX = 0.0 ! ! D4 D(7,1,3,9) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) -122.8247 -DE/DX = 0.0 ! ! D6 D(2,1,7,8) -0.876 -DE/DX = 0.0 ! ! D7 D(2,1,7,14) 122.2999 -DE/DX = 0.0 ! ! D8 D(3,1,7,5) 57.1264 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) 179.0751 -DE/DX = 0.0 ! ! D10 D(3,1,7,14) -57.749 -DE/DX = 0.0 ! ! D11 D(1,3,9,6) -57.1265 -DE/DX = 0.0 ! ! D12 D(1,3,9,10) -179.0753 -DE/DX = 0.0 ! ! D13 D(1,3,9,11) 57.7489 -DE/DX = 0.0 ! ! D14 D(4,3,9,6) 122.8249 -DE/DX = 0.0 ! ! D15 D(4,3,9,10) 0.8761 -DE/DX = 0.0 ! ! D16 D(4,3,9,11) -122.2997 -DE/DX = 0.0 ! ! D17 D(7,5,6,9) 0.0005 -DE/DX = 0.0 ! ! D18 D(7,5,6,18) -121.4955 -DE/DX = 0.0 ! ! D19 D(7,5,6,19) 122.4591 -DE/DX = 0.0 ! ! D20 D(17,5,6,9) 121.4968 -DE/DX = 0.0 ! ! D21 D(17,5,6,18) 0.0008 -DE/DX = 0.0 ! ! D22 D(17,5,6,19) -116.0446 -DE/DX = 0.0 ! ! D23 D(20,5,6,9) -122.4578 -DE/DX = 0.0 ! ! D24 D(20,5,6,18) 116.0462 -DE/DX = 0.0 ! ! D25 D(20,5,6,19) 0.0008 -DE/DX = 0.0 ! ! D26 D(6,5,7,1) -54.2168 -DE/DX = 0.0 ! ! D27 D(6,5,7,8) -177.8499 -DE/DX = 0.0 ! ! D28 D(6,5,7,14) 62.0677 -DE/DX = 0.0 ! ! D29 D(17,5,7,1) -177.2906 -DE/DX = 0.0 ! ! D30 D(17,5,7,8) 59.0763 -DE/DX = 0.0 ! ! D31 D(17,5,7,14) -61.0062 -DE/DX = 0.0 ! ! D32 D(20,5,7,1) 62.813 -DE/DX = 0.0 ! ! D33 D(20,5,7,8) -60.8201 -DE/DX = 0.0 ! ! D34 D(20,5,7,14) 179.0975 -DE/DX = 0.0 ! ! D35 D(6,5,20,21) 12.8626 -DE/DX = 0.0 ! ! D36 D(7,5,20,21) -106.809 -DE/DX = 0.0 ! ! D37 D(17,5,20,21) 132.1242 -DE/DX = 0.0 ! ! D38 D(5,6,9,3) 54.216 -DE/DX = 0.0 ! ! D39 D(5,6,9,10) 177.8493 -DE/DX = 0.0 ! ! D40 D(5,6,9,11) -62.0683 -DE/DX = 0.0 ! ! D41 D(18,6,9,3) 177.2898 -DE/DX = 0.0 ! ! D42 D(18,6,9,10) -59.077 -DE/DX = 0.0 ! ! D43 D(18,6,9,11) 61.0054 -DE/DX = 0.0 ! ! D44 D(19,6,9,3) -62.8139 -DE/DX = 0.0 ! ! D45 D(19,6,9,10) 60.8193 -DE/DX = 0.0 ! ! D46 D(19,6,9,11) -179.0983 -DE/DX = 0.0 ! ! D47 D(5,6,19,21) -12.8639 -DE/DX = 0.0 ! ! D48 D(9,6,19,21) 106.8077 -DE/DX = 0.0 ! ! D49 D(18,6,19,21) -132.1256 -DE/DX = 0.0 ! ! D50 D(1,7,14,11) 54.7003 -DE/DX = 0.0 ! ! D51 D(1,7,14,15) 176.3718 -DE/DX = 0.0 ! ! D52 D(1,7,14,16) -66.9381 -DE/DX = 0.0 ! ! D53 D(5,7,14,11) -61.9713 -DE/DX = 0.0 ! ! D54 D(5,7,14,15) 59.7002 -DE/DX = 0.0 ! ! D55 D(5,7,14,16) 176.3903 -DE/DX = 0.0 ! ! D56 D(8,7,14,11) 178.7875 -DE/DX = 0.0 ! ! D57 D(8,7,14,15) -59.541 -DE/DX = 0.0 ! ! D58 D(8,7,14,16) 57.1491 -DE/DX = 0.0 ! ! D59 D(3,9,11,12) 66.9372 -DE/DX = 0.0 ! ! D60 D(3,9,11,13) -176.3727 -DE/DX = 0.0 ! ! D61 D(3,9,11,14) -54.7011 -DE/DX = 0.0 ! ! D62 D(6,9,11,12) -176.3911 -DE/DX = 0.0 ! ! D63 D(6,9,11,13) -59.701 -DE/DX = 0.0 ! ! D64 D(6,9,11,14) 61.9706 -DE/DX = 0.0 ! ! D65 D(10,9,11,12) -57.1499 -DE/DX = 0.0 ! ! D66 D(10,9,11,13) 59.5402 -DE/DX = 0.0 ! ! D67 D(10,9,11,14) -178.7882 -DE/DX = 0.0 ! ! D68 D(9,11,14,7) 0.0005 -DE/DX = 0.0 ! ! D69 D(9,11,14,15) -120.879 -DE/DX = 0.0 ! ! D70 D(9,11,14,16) 120.5737 -DE/DX = 0.0 ! ! D71 D(12,11,14,7) -120.5723 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 118.5482 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 0.0008 -DE/DX = 0.0 ! ! D74 D(13,11,14,7) 120.8803 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) 0.0008 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) -118.5466 -DE/DX = 0.0 ! ! D77 D(6,19,21,20) 21.4777 -DE/DX = 0.0 ! ! D78 D(6,19,21,22) 139.4512 -DE/DX = 0.0 ! ! D79 D(6,19,21,23) -99.5661 -DE/DX = 0.0 ! ! D80 D(5,20,21,19) -21.4771 -DE/DX = 0.0 ! ! D81 D(5,20,21,22) -139.4505 -DE/DX = 0.0 ! ! D82 D(5,20,21,23) 99.5667 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RB3LYP|6-31G(d)|C9H12O2|JS6815|14- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.627814127,-0.6697539551,1.48 70246326|H,-0.5581008722,-1.2784005028,2.3845196759|C,-0.62772248,0.66 89947064,1.4874016452|H,-0.5579267187,1.2771255437,2.3852396224|C,0.43 46363841,-0.7767200839,-0.7612797322|C,0.4347357906,0.7770863706,-0.76 08486553|C,-0.7332283624,-1.2945416196,0.1152684251|H,-0.7143347342,-2 .3878004349,0.1490200898|C,-0.733055002,1.2945695867,0.1159980693|H,-0 .714014286,2.3878066003,0.1503655829|C,-2.0391487591,0.7782804666,-0.5 567970281|H,-2.9038068047,1.169927517,-0.0126332022|H,-2.1040648858,1. 1691180528,-1.580235313|C,-2.0392490958,-0.7776982055,-0.5572428002|H, 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 22:50:58 2017.