Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3600. 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 06-Nov-2017 ****************************************** %chk=H:\Comp_Labs_Y3\Exercises\endoproductfinal.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -0.65015 0.63467 0. C 0.50166 1.15757 0.90145 C 0.50165 -1.4472 0.90111 C -0.65004 -0.92405 -0.00026 H -0.62727 1.08916 -1.00813 H -0.62713 -1.37814 -1.00858 H 0.48469 -2.55326 0.94661 H 0.48471 2.26362 0.94726 C 1.81798 -0.91802 0.26577 H 2.67929 -1.30042 0.84172 H 1.93442 -1.31028 -0.75822 C 1.81779 0.62852 0.26559 H 2.67944 1.01134 0.84071 H 1.93343 1.02048 -0.75865 C 0.3786 -0.81567 2.27202 H 0.30115 -1.4547 3.13694 C 0.37854 0.5257 2.27214 H 0.30063 1.16448 3.13724 O -1.94501 -1.29685 0.51881 O -1.94513 1.00722 0.51916 C -2.54794 -0.14501 1.13769 H -3.61094 -0.14497 0.86183 H -2.32925 -0.14507 2.21477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 estimate D2E/DX2 ! ! R2 R(1,4) 1.5587 estimate D2E/DX2 ! ! R3 R(1,5) 1.1061 estimate D2E/DX2 ! ! R4 R(1,20) 1.444 estimate D2E/DX2 ! ! R5 R(2,8) 1.1071 estimate D2E/DX2 ! ! R6 R(2,12) 1.5545 estimate D2E/DX2 ! ! R7 R(2,17) 1.5143 estimate D2E/DX2 ! ! R8 R(3,4) 1.5532 estimate D2E/DX2 ! ! R9 R(3,7) 1.1071 estimate D2E/DX2 ! ! R10 R(3,9) 1.5545 estimate D2E/DX2 ! ! R11 R(3,15) 1.5144 estimate D2E/DX2 ! ! R12 R(4,6) 1.1061 estimate D2E/DX2 ! ! R13 R(4,19) 1.4441 estimate D2E/DX2 ! ! R14 R(9,10) 1.1044 estimate D2E/DX2 ! ! R15 R(9,11) 1.1027 estimate D2E/DX2 ! ! R16 R(9,12) 1.5465 estimate D2E/DX2 ! ! R17 R(12,13) 1.1044 estimate D2E/DX2 ! ! R18 R(12,14) 1.1028 estimate D2E/DX2 ! ! R19 R(15,16) 1.0782 estimate D2E/DX2 ! ! R20 R(15,17) 1.3414 estimate D2E/DX2 ! ! R21 R(17,18) 1.0782 estimate D2E/DX2 ! ! R22 R(19,21) 1.4399 estimate D2E/DX2 ! ! R23 R(20,21) 1.44 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.6745 estimate D2E/DX2 ! ! A2 A(2,1,5) 112.0425 estimate D2E/DX2 ! ! A3 A(2,1,20) 111.6842 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.2516 estimate D2E/DX2 ! ! A5 A(4,1,20) 104.958 estimate D2E/DX2 ! ! A6 A(5,1,20) 103.9001 estimate D2E/DX2 ! ! A7 A(1,2,8) 110.4243 estimate D2E/DX2 ! ! A8 A(1,2,12) 106.0138 estimate D2E/DX2 ! ! A9 A(1,2,17) 108.9381 estimate D2E/DX2 ! ! A10 A(8,2,12) 111.709 estimate D2E/DX2 ! ! A11 A(8,2,17) 112.2192 estimate D2E/DX2 ! ! A12 A(12,2,17) 107.2826 estimate D2E/DX2 ! ! A13 A(4,3,7) 110.4251 estimate D2E/DX2 ! ! A14 A(4,3,9) 106.0241 estimate D2E/DX2 ! ! A15 A(4,3,15) 108.9429 estimate D2E/DX2 ! ! A16 A(7,3,9) 111.7073 estimate D2E/DX2 ! ! A17 A(7,3,15) 112.2203 estimate D2E/DX2 ! ! A18 A(9,3,15) 107.2676 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.6804 estimate D2E/DX2 ! ! A20 A(1,4,6) 114.248 estimate D2E/DX2 ! ! A21 A(1,4,19) 104.9534 estimate D2E/DX2 ! ! A22 A(3,4,6) 112.0483 estimate D2E/DX2 ! ! A23 A(3,4,19) 111.6771 estimate D2E/DX2 ! ! A24 A(6,4,19) 103.9022 estimate D2E/DX2 ! ! A25 A(3,9,10) 109.2311 estimate D2E/DX2 ! ! A26 A(3,9,11) 110.3561 estimate D2E/DX2 ! ! A27 A(3,9,12) 109.8992 estimate D2E/DX2 ! ! A28 A(10,9,11) 106.1845 estimate D2E/DX2 ! ! A29 A(10,9,12) 110.267 estimate D2E/DX2 ! ! A30 A(11,9,12) 110.8321 estimate D2E/DX2 ! ! A31 A(2,12,9) 109.9009 estimate D2E/DX2 ! ! A32 A(2,12,13) 109.243 estimate D2E/DX2 ! ! A33 A(2,12,14) 110.3497 estimate D2E/DX2 ! ! A34 A(9,12,13) 110.2713 estimate D2E/DX2 ! ! A35 A(9,12,14) 110.8262 estimate D2E/DX2 ! ! A36 A(13,12,14) 106.1791 estimate D2E/DX2 ! ! A37 A(3,15,16) 119.0045 estimate D2E/DX2 ! ! A38 A(3,15,17) 114.6522 estimate D2E/DX2 ! ! A39 A(16,15,17) 126.3433 estimate D2E/DX2 ! ! A40 A(2,17,15) 114.6557 estimate D2E/DX2 ! ! A41 A(2,17,18) 119.0075 estimate D2E/DX2 ! ! A42 A(15,17,18) 126.3368 estimate D2E/DX2 ! ! A43 A(4,19,21) 108.8736 estimate D2E/DX2 ! ! A44 A(1,20,21) 108.869 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2707 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.3002 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7459 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2938 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.736 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0259 estimate D2E/DX2 ! ! D1 D(4,1,2,8) -177.4408 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 61.3934 estimate D2E/DX2 ! ! D3 D(4,1,2,17) -53.7726 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 54.5799 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -66.5858 estimate D2E/DX2 ! ! D6 D(5,1,2,17) 178.2481 estimate D2E/DX2 ! ! D7 D(20,1,2,8) -61.518 estimate D2E/DX2 ! ! D8 D(20,1,2,12) 177.3162 estimate D2E/DX2 ! ! D9 D(20,1,2,17) 62.1502 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0075 estimate D2E/DX2 ! ! D11 D(2,1,4,6) -126.7446 estimate D2E/DX2 ! ! D12 D(2,1,4,19) 120.1111 estimate D2E/DX2 ! ! D13 D(5,1,4,3) 126.7497 estimate D2E/DX2 ! ! D14 D(5,1,4,6) -0.0024 estimate D2E/DX2 ! ! D15 D(5,1,4,19) -113.1467 estimate D2E/DX2 ! ! D16 D(20,1,4,3) -120.104 estimate D2E/DX2 ! ! D17 D(20,1,4,6) 113.1439 estimate D2E/DX2 ! ! D18 D(20,1,4,19) -0.0004 estimate D2E/DX2 ! ! D19 D(2,1,20,21) -103.8851 estimate D2E/DX2 ! ! D20 D(4,1,20,21) 14.8823 estimate D2E/DX2 ! ! D21 D(5,1,20,21) 135.1534 estimate D2E/DX2 ! ! D22 D(1,2,12,9) -61.563 estimate D2E/DX2 ! ! D23 D(1,2,12,13) 177.3295 estimate D2E/DX2 ! ! D24 D(1,2,12,14) 60.9542 estimate D2E/DX2 ! ! D25 D(8,2,12,9) 178.103 estimate D2E/DX2 ! ! D26 D(8,2,12,13) 56.9955 estimate D2E/DX2 ! ! D27 D(8,2,12,14) -59.3798 estimate D2E/DX2 ! ! D28 D(17,2,12,9) 54.7267 estimate D2E/DX2 ! ! D29 D(17,2,12,13) -66.3807 estimate D2E/DX2 ! ! D30 D(17,2,12,14) 177.244 estimate D2E/DX2 ! ! D31 D(1,2,17,15) 56.693 estimate D2E/DX2 ! ! D32 D(1,2,17,18) -123.2973 estimate D2E/DX2 ! ! D33 D(8,2,17,15) 179.2877 estimate D2E/DX2 ! ! D34 D(8,2,17,18) -0.7026 estimate D2E/DX2 ! ! D35 D(12,2,17,15) -57.6503 estimate D2E/DX2 ! ! D36 D(12,2,17,18) 122.3594 estimate D2E/DX2 ! ! D37 D(7,3,4,1) 177.4325 estimate D2E/DX2 ! ! D38 D(7,3,4,6) -54.5838 estimate D2E/DX2 ! ! D39 D(7,3,4,19) 61.5159 estimate D2E/DX2 ! ! D40 D(9,3,4,1) -61.3971 estimate D2E/DX2 ! ! D41 D(9,3,4,6) 66.5866 estimate D2E/DX2 ! ! D42 D(9,3,4,19) -177.3137 estimate D2E/DX2 ! ! D43 D(15,3,4,1) 53.7592 estimate D2E/DX2 ! ! D44 D(15,3,4,6) -178.2571 estimate D2E/DX2 ! ! D45 D(15,3,4,19) -62.1574 estimate D2E/DX2 ! ! D46 D(4,3,9,10) -177.3842 estimate D2E/DX2 ! ! D47 D(4,3,9,11) -61.0057 estimate D2E/DX2 ! ! D48 D(4,3,9,12) 61.5222 estimate D2E/DX2 ! ! D49 D(7,3,9,10) -57.0438 estimate D2E/DX2 ! ! D50 D(7,3,9,11) 59.3347 estimate D2E/DX2 ! ! D51 D(7,3,9,12) -178.1374 estimate D2E/DX2 ! ! D52 D(15,3,9,10) 66.3226 estimate D2E/DX2 ! ! D53 D(15,3,9,11) -177.2989 estimate D2E/DX2 ! ! D54 D(15,3,9,12) -54.771 estimate D2E/DX2 ! ! D55 D(4,3,15,16) 123.3283 estimate D2E/DX2 ! ! D56 D(4,3,15,17) -56.6812 estimate D2E/DX2 ! ! D57 D(7,3,15,16) 0.7286 estimate D2E/DX2 ! ! D58 D(7,3,15,17) -179.2809 estimate D2E/DX2 ! ! D59 D(9,3,15,16) -122.3217 estimate D2E/DX2 ! ! D60 D(9,3,15,17) 57.6688 estimate D2E/DX2 ! ! D61 D(1,4,19,21) -14.8832 estimate D2E/DX2 ! ! D62 D(3,4,19,21) 103.8847 estimate D2E/DX2 ! ! D63 D(6,4,19,21) -135.1492 estimate D2E/DX2 ! ! D64 D(3,9,12,2) 0.0287 estimate D2E/DX2 ! ! D65 D(3,9,12,13) 120.5165 estimate D2E/DX2 ! ! D66 D(3,9,12,14) -122.2063 estimate D2E/DX2 ! ! D67 D(10,9,12,2) -120.4406 estimate D2E/DX2 ! ! D68 D(10,9,12,13) 0.0473 estimate D2E/DX2 ! ! D69 D(10,9,12,14) 117.3244 estimate D2E/DX2 ! ! D70 D(11,9,12,2) 122.2746 estimate D2E/DX2 ! ! D71 D(11,9,12,13) -117.2375 estimate D2E/DX2 ! ! D72 D(11,9,12,14) 0.0396 estimate D2E/DX2 ! ! D73 D(3,15,17,2) -0.0056 estimate D2E/DX2 ! ! D74 D(3,15,17,18) 179.9838 estimate D2E/DX2 ! ! D75 D(16,15,17,2) 179.9841 estimate D2E/DX2 ! ! D76 D(16,15,17,18) -0.0265 estimate D2E/DX2 ! ! D77 D(4,19,21,20) 24.4327 estimate D2E/DX2 ! ! D78 D(4,19,21,22) 138.9681 estimate D2E/DX2 ! ! D79 D(4,19,21,23) -94.156 estimate D2E/DX2 ! ! D80 D(1,20,21,19) -24.4321 estimate D2E/DX2 ! ! D81 D(1,20,21,22) -138.9718 estimate D2E/DX2 ! ! D82 D(1,20,21,23) 94.1631 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 -0.650155 0.634675 0.000000 2 6 0 0.501662 1.157568 0.901452 3 6 0 0.501650 -1.447197 0.901105 4 6 0 -0.650039 -0.924048 -0.000257 5 1 0 -0.627271 1.089156 -1.008127 6 1 0 -0.627129 -1.378137 -1.008580 7 1 0 0.484692 -2.553256 0.946606 8 1 0 0.484714 2.263625 0.947263 9 6 0 1.817977 -0.918015 0.265770 10 1 0 2.679290 -1.300416 0.841716 11 1 0 1.934421 -1.310281 -0.758222 12 6 0 1.817785 0.628523 0.265590 13 1 0 2.679442 1.011344 0.840712 14 1 0 1.933432 1.020485 -0.758647 15 6 0 0.378596 -0.815668 2.272016 16 1 0 0.301154 -1.454699 3.136935 17 6 0 0.378537 0.525705 2.272144 18 1 0 0.300631 1.164477 3.137238 19 8 0 -1.945011 -1.296850 0.518813 20 8 0 -1.945126 1.007216 0.519159 21 6 0 -2.547945 -0.145014 1.137690 22 1 0 -3.610936 -0.144970 0.861827 23 1 0 -2.329246 -0.145072 2.214774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553292 0.000000 3 C 2.544177 2.604765 0.000000 4 C 1.558723 2.544134 1.553231 0.000000 5 H 1.106073 2.219383 3.369379 2.251513 0.000000 6 H 2.251483 3.369301 2.219416 1.106091 2.467293 7 H 3.513808 3.711138 1.107124 2.199655 4.280725 8 H 2.199707 1.107135 3.711148 3.513790 2.537605 9 C 2.927995 2.538665 1.554478 2.482319 3.410394 10 H 3.941861 3.284405 2.183389 3.454707 4.479433 11 H 3.322317 3.301151 2.196576 2.720868 3.518809 12 C 2.482197 1.554474 2.538642 2.927679 2.795145 13 H 3.454691 2.183528 3.284943 3.941880 3.789276 14 H 2.720168 2.196517 3.300641 3.321248 2.573744 15 C 2.885114 2.405671 1.514387 2.496610 3.924215 16 H 3.887266 3.444057 2.244814 3.320893 4.951233 17 C 2.496542 1.514334 2.405670 2.885058 3.476968 18 H 3.320685 2.244816 3.444059 3.887105 4.248615 19 O 2.382563 3.486659 2.480907 1.444080 3.124261 20 O 1.444044 2.481033 3.486652 2.382609 2.018925 21 C 2.346031 3.324550 3.324407 2.346032 3.133161 22 H 3.180694 4.314121 4.314012 3.180733 3.731227 23 H 2.886620 3.381675 3.381601 2.886677 3.848003 6 7 8 9 10 6 H 0.000000 7 H 2.537677 0.000000 8 H 4.280648 4.816881 0.000000 9 C 2.795393 2.217025 3.516370 0.000000 10 H 3.789729 2.529204 4.186848 1.104448 0.000000 11 H 2.574650 2.559910 4.217005 1.102720 1.764859 12 C 3.409956 3.516339 2.217051 1.546538 2.189730 13 H 4.479164 4.187423 2.529109 2.189773 2.311760 14 H 3.517432 4.216439 2.560139 2.195573 2.916170 15 C 3.477091 2.187963 3.353845 2.471298 2.752078 16 H 4.248866 2.457245 4.319061 3.291257 3.308680 17 C 3.924172 3.353852 2.187910 2.860394 3.267156 18 H 4.951104 4.319061 2.457235 3.858036 4.123486 19 O 2.018997 2.768577 4.331757 3.790465 4.635562 20 O 3.124262 4.331707 2.768747 4.234580 5.178265 21 C 3.133146 3.877245 3.877477 4.518744 5.361580 22 H 3.731250 4.751968 4.752155 5.515975 6.395499 23 H 3.848073 3.914824 3.914943 4.647098 5.320295 11 12 13 14 15 11 H 0.000000 12 C 2.195622 0.000000 13 H 2.915748 1.104432 0.000000 14 H 2.330766 1.102756 1.764813 0.000000 15 C 3.442031 2.860542 3.268103 3.869611 0.000000 16 H 4.226188 3.858057 4.124350 4.895552 1.078166 17 C 3.869721 2.471491 2.753000 3.442121 1.341373 18 H 4.895744 3.291712 3.310019 4.226664 2.162328 19 O 4.084237 4.234361 5.178508 4.695132 2.950323 20 O 4.696103 3.790410 4.635735 4.083647 3.434399 21 C 5.004392 4.518685 5.361990 5.003721 3.209535 22 H 5.893513 5.515868 6.395808 5.892728 4.284254 23 H 5.326845 4.647110 5.320930 5.326366 2.790230 16 17 18 19 20 16 H 0.000000 17 C 2.162372 0.000000 18 H 2.619176 1.078187 0.000000 19 O 3.453221 3.434349 4.237592 0.000000 20 O 4.237871 2.950291 3.452896 2.304066 0.000000 21 C 3.718820 3.209540 3.718514 1.439883 1.440002 22 H 4.711258 4.284238 4.710892 2.054213 2.054234 23 H 3.079693 2.790219 3.079304 2.085788 2.085767 21 22 23 21 C 0.000000 22 H 1.098203 0.000000 23 H 1.099063 1.863651 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 -0.427844 0.779500 -0.802321 2 6 0 0.723973 1.302393 0.099131 3 6 0 0.723961 -1.302372 0.098784 4 6 0 -0.427728 -0.779223 -0.802578 5 1 0 -0.404960 1.233981 -1.810448 6 1 0 -0.404818 -1.233312 -1.810901 7 1 0 0.707003 -2.408431 0.144285 8 1 0 0.707025 2.408450 0.144942 9 6 0 2.040288 -0.773190 -0.536551 10 1 0 2.901601 -1.155591 0.039395 11 1 0 2.156732 -1.165456 -1.560543 12 6 0 2.040096 0.773348 -0.536731 13 1 0 2.901753 1.156169 0.038391 14 1 0 2.155743 1.165310 -1.560968 15 6 0 0.600907 -0.670843 1.469695 16 1 0 0.523465 -1.309874 2.334614 17 6 0 0.600848 0.670530 1.469823 18 1 0 0.522942 1.309302 2.334917 19 8 0 -1.722700 -1.152025 -0.283508 20 8 0 -1.722815 1.152041 -0.283162 21 6 0 -2.325634 -0.000189 0.335369 22 1 0 -3.388625 -0.000145 0.059506 23 1 0 -2.106935 -0.000247 1.412453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269533 1.1689576 1.0615515 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 673.3972709329 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) = -500.580893138 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 -19.14337 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06223 -0.97498 -0.86206 -0.74932 Alpha occ. eigenvalues -- -0.74901 -0.74085 -0.63567 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49654 -0.49608 -0.47690 Alpha occ. eigenvalues -- -0.46110 -0.43033 -0.42452 -0.41246 -0.39981 Alpha occ. eigenvalues -- -0.38818 -0.38001 -0.37524 -0.34913 -0.34170 Alpha occ. eigenvalues -- -0.31701 -0.30649 -0.30441 -0.26334 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09036 0.11844 0.12089 Alpha virt. eigenvalues -- 0.13805 0.13864 0.14088 0.15925 0.16034 Alpha virt. eigenvalues -- 0.16432 0.18111 0.18348 0.19330 0.20298 Alpha virt. eigenvalues -- 0.20975 0.22031 0.22513 0.23269 0.23915 Alpha virt. eigenvalues -- 0.25363 0.28705 0.30582 0.34319 0.40801 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50693 0.52660 0.53344 Alpha virt. eigenvalues -- 0.53517 0.56052 0.56512 0.58067 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61550 0.63634 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68560 0.68664 0.70675 0.73102 0.74872 Alpha virt. eigenvalues -- 0.79250 0.80414 0.81913 0.82141 0.84074 Alpha virt. eigenvalues -- 0.84228 0.85031 0.85276 0.85970 0.86770 Alpha virt. eigenvalues -- 0.88538 0.89104 0.90077 0.91516 0.93341 Alpha virt. eigenvalues -- 0.94734 0.95284 0.97227 0.98334 1.01661 Alpha virt. eigenvalues -- 1.06267 1.10885 1.11574 1.14435 1.17302 Alpha virt. eigenvalues -- 1.19066 1.21367 1.26272 1.28300 1.30348 Alpha virt. eigenvalues -- 1.39416 1.39420 1.47805 1.48993 1.50920 Alpha virt. eigenvalues -- 1.58528 1.62198 1.64343 1.68471 1.70453 Alpha virt. eigenvalues -- 1.70815 1.71071 1.74899 1.75298 1.76025 Alpha virt. eigenvalues -- 1.80418 1.82720 1.83033 1.86334 1.86748 Alpha virt. eigenvalues -- 1.92177 1.95438 1.96246 1.96580 1.98464 Alpha virt. eigenvalues -- 2.02643 2.03325 2.05961 2.06116 2.10109 Alpha virt. eigenvalues -- 2.10351 2.13526 2.20952 2.21993 2.22745 Alpha virt. eigenvalues -- 2.24043 2.27072 2.29010 2.30059 2.36056 Alpha virt. eigenvalues -- 2.39371 2.40474 2.43589 2.43881 2.46795 Alpha virt. eigenvalues -- 2.47788 2.54222 2.59413 2.61431 2.65746 Alpha virt. eigenvalues -- 2.66302 2.69372 2.69576 2.70085 2.74810 Alpha virt. eigenvalues -- 2.77579 2.84216 2.86884 2.89208 2.92714 Alpha virt. eigenvalues -- 2.97419 3.13476 4.00062 4.17360 4.18047 Alpha virt. eigenvalues -- 4.26865 4.30015 4.42952 4.43195 4.56433 Alpha virt. eigenvalues -- 4.56629 4.71905 4.98233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900692 0.340591 -0.047072 0.324439 0.365949 -0.032262 2 C 0.340591 5.078316 0.006084 -0.047087 -0.057039 0.002812 3 C -0.047072 0.006084 5.078292 0.340603 0.002812 -0.057030 4 C 0.324439 -0.047087 0.340603 4.900716 -0.032260 0.365949 5 H 0.365949 -0.057039 0.002812 -0.032260 0.615791 -0.004911 6 H -0.032262 0.002812 -0.057030 0.365949 -0.004911 0.615775 7 H 0.005010 0.000119 0.369029 -0.035650 -0.000145 -0.003872 8 H -0.035641 0.369026 0.000119 0.005011 -0.003872 -0.000145 9 C -0.015260 -0.043306 0.324303 -0.036221 0.000282 0.000328 10 H 0.000212 0.001580 -0.025629 0.003857 0.000020 -0.000217 11 H 0.001405 0.001167 -0.035449 -0.004647 -0.000350 0.005098 12 C -0.036228 0.324309 -0.043298 -0.015263 0.000322 0.000281 13 H 0.003855 -0.025607 0.001588 0.000212 -0.000217 0.000020 14 H -0.004653 -0.035471 0.001158 0.001409 0.005108 -0.000351 15 C -0.027342 -0.042508 0.358592 -0.026544 0.000678 0.005470 16 H 0.000099 0.005173 -0.044147 0.002319 0.000017 -0.000168 17 C -0.026565 0.358600 -0.042527 -0.027355 0.005472 0.000678 18 H 0.002319 -0.044145 0.005174 0.000099 -0.000168 0.000017 19 O -0.036118 0.000027 -0.050811 0.239151 0.002222 -0.042972 20 O 0.239157 -0.050808 0.000026 -0.036116 -0.042978 0.002222 21 C -0.054745 -0.000438 -0.000438 -0.054752 0.006336 0.006335 22 H 0.003500 -0.000393 -0.000393 0.003501 0.000139 0.000139 23 H 0.000772 0.002878 0.002879 0.000773 -0.000474 -0.000474 7 8 9 10 11 12 1 C 0.005010 -0.035641 -0.015260 0.000212 0.001405 -0.036228 2 C 0.000119 0.369026 -0.043306 0.001580 0.001167 0.324309 3 C 0.369029 0.000119 0.324303 -0.025629 -0.035449 -0.043298 4 C -0.035650 0.005011 -0.036221 0.003857 -0.004647 -0.015263 5 H -0.000145 -0.003872 0.000282 0.000020 -0.000350 0.000322 6 H -0.003872 -0.000145 0.000328 -0.000217 0.005098 0.000281 7 H 0.604998 0.000002 -0.035478 -0.002445 -0.001913 0.005143 8 H 0.000002 0.605004 0.005142 -0.000131 -0.000145 -0.035483 9 C -0.035478 0.005142 5.119581 0.365777 0.360635 0.350666 10 H -0.002445 -0.000131 0.365777 0.590341 -0.037336 -0.031503 11 H -0.001913 -0.000145 0.360635 -0.037336 0.608048 -0.033264 12 C 0.005143 -0.035483 0.350666 -0.031503 -0.033264 5.119586 13 H -0.000131 -0.002449 -0.031497 -0.010914 0.004489 0.365778 14 H -0.000145 -0.001907 -0.033268 0.004493 -0.008948 0.360644 15 C -0.036213 0.005950 -0.031792 -0.004832 0.005334 -0.031503 16 H -0.005898 -0.000128 0.003128 0.000597 -0.000189 -0.000074 17 C 0.005950 -0.036215 -0.031481 0.002186 0.000990 -0.031765 18 H -0.000128 -0.005899 -0.000074 -0.000019 0.000019 0.003129 19 O 0.000563 -0.000059 0.002985 -0.000063 0.000057 0.000216 20 O -0.000059 0.000563 0.000216 0.000001 0.000001 0.002984 21 C -0.000357 -0.000357 -0.000067 0.000002 -0.000004 -0.000067 22 H -0.000002 -0.000002 0.000013 0.000000 0.000000 0.000013 23 H 0.000106 0.000105 -0.000109 0.000002 -0.000003 -0.000109 13 14 15 16 17 18 1 C 0.003855 -0.004653 -0.027342 0.000099 -0.026565 0.002319 2 C -0.025607 -0.035471 -0.042508 0.005173 0.358600 -0.044145 3 C 0.001588 0.001158 0.358592 -0.044147 -0.042527 0.005174 4 C 0.000212 0.001409 -0.026544 0.002319 -0.027355 0.000099 5 H -0.000217 0.005108 0.000678 0.000017 0.005472 -0.000168 6 H 0.000020 -0.000351 0.005470 -0.000168 0.000678 0.000017 7 H -0.000131 -0.000145 -0.036213 -0.005898 0.005950 -0.000128 8 H -0.002449 -0.001907 0.005950 -0.000128 -0.036215 -0.005899 9 C -0.031497 -0.033268 -0.031792 0.003128 -0.031481 -0.000074 10 H -0.010914 0.004493 -0.004832 0.000597 0.002186 -0.000019 11 H 0.004489 -0.008948 0.005334 -0.000189 0.000990 0.000019 12 C 0.365778 0.360644 -0.031503 -0.000074 -0.031765 0.003129 13 H 0.590317 -0.037345 0.002184 -0.000019 -0.004826 0.000595 14 H -0.037345 0.608076 0.000990 0.000019 0.005331 -0.000189 15 C 0.002184 0.000990 4.947636 0.369105 0.660062 -0.046769 16 H -0.000019 0.000019 0.369105 0.589129 -0.046763 -0.006059 17 C -0.004826 0.005331 0.660062 -0.046763 4.947586 0.369106 18 H 0.000595 -0.000189 -0.046769 -0.006059 0.369106 0.589134 19 O 0.000001 0.000001 0.005845 0.000197 -0.001082 -0.000030 20 O -0.000063 0.000057 -0.001081 -0.000030 0.005846 0.000197 21 C 0.000002 -0.000004 -0.000445 -0.000157 -0.000446 -0.000156 22 H 0.000000 0.000000 0.000435 -0.000003 0.000435 -0.000003 23 H 0.000002 -0.000003 0.001988 0.000418 0.001991 0.000418 19 20 21 22 23 1 C -0.036118 0.239157 -0.054745 0.003500 0.000772 2 C 0.000027 -0.050808 -0.000438 -0.000393 0.002878 3 C -0.050811 0.000026 -0.000438 -0.000393 0.002879 4 C 0.239151 -0.036116 -0.054752 0.003501 0.000773 5 H 0.002222 -0.042978 0.006336 0.000139 -0.000474 6 H -0.042972 0.002222 0.006335 0.000139 -0.000474 7 H 0.000563 -0.000059 -0.000357 -0.000002 0.000106 8 H -0.000059 0.000563 -0.000357 -0.000002 0.000105 9 C 0.002985 0.000216 -0.000067 0.000013 -0.000109 10 H -0.000063 0.000001 0.000002 0.000000 0.000002 11 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 12 C 0.000216 0.002984 -0.000067 0.000013 -0.000109 13 H 0.000001 -0.000063 0.000002 0.000000 0.000002 14 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 15 C 0.005845 -0.001081 -0.000445 0.000435 0.001988 16 H 0.000197 -0.000030 -0.000157 -0.000003 0.000418 17 C -0.001082 0.005846 -0.000446 0.000435 0.001991 18 H -0.000030 0.000197 -0.000156 -0.000003 0.000418 19 O 8.276306 -0.048566 0.254626 -0.033379 -0.049103 20 O -0.048566 8.276391 0.254575 -0.033372 -0.049104 21 C 0.254626 0.254575 4.664986 0.363684 0.353330 22 H -0.033379 -0.033372 0.363684 0.608201 -0.058034 23 H -0.049103 -0.049104 0.353330 -0.058034 0.656796 Mulliken charges: 1 1 C 0.127885 2 C -0.143881 3 C -0.143865 4 C 0.127858 5 H 0.137269 6 H 0.137279 7 H 0.131519 8 H 0.131513 9 C -0.274502 10 H 0.144021 11 H 0.135008 12 C -0.274514 13 H 0.144026 14 H 0.134999 15 C -0.115239 16 H 0.133434 17 C -0.115208 18 H 0.133435 19 O -0.520014 20 O -0.520058 21 C 0.208559 22 H 0.145519 23 H 0.134957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265153 2 C -0.012368 3 C -0.012346 4 C 0.265137 9 C 0.004527 12 C 0.004511 15 C 0.018195 17 C 0.018227 19 O -0.520014 20 O -0.520058 21 C 0.489036 Electronic spatial extent (au): = 1341.5786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7074 Y= -0.0003 Z= 0.1976 Tot= 1.7188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1519 YY= -66.7135 ZZ= -61.9967 XY= 0.0006 XZ= -2.0722 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1978 YY= -1.7595 ZZ= 2.9573 XY= 0.0006 XZ= -2.0722 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7916 YYY= -0.0007 ZZZ= -1.9845 XYY= 6.9877 XXY= -0.0023 XXZ= 3.6048 XZZ= -5.4047 YZZ= -0.0010 YYZ= 1.8685 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8078 YYYY= -449.8643 ZZZZ= -349.8830 XXXY= 0.0129 XXXZ= -5.3579 YYYX= -0.0015 YYYZ= -0.0012 ZZZX= 2.1520 ZZZY= 0.0027 XXYY= -251.4213 XXZZ= -221.3349 YYZZ= -127.8378 XXYZ= -0.0026 YYXZ= 1.2575 ZZXY= -0.0064 N-N= 6.733972709329D+02 E-N=-2.512013125872D+03 KE= 4.958020902273D+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 -0.013439398 0.006310774 0.003702676 2 6 0.001095383 0.001554719 -0.004364128 3 6 0.001141974 -0.001538695 -0.004334535 4 6 -0.013470666 -0.006297465 0.003695430 5 1 0.006646011 -0.005515312 0.005102319 6 1 0.006643698 0.005509330 0.005120622 7 1 -0.000213359 0.008746226 -0.001307547 8 1 -0.000211730 -0.008751787 -0.001313474 9 6 0.008719856 -0.008355197 -0.000680185 10 1 -0.005074746 0.001271497 -0.003094768 11 1 -0.001658446 0.000834135 0.002891811 12 6 0.008717780 0.008356970 -0.000719166 13 1 -0.005075566 -0.001276351 -0.003072993 14 1 -0.001661332 -0.000833469 0.002913012 15 6 -0.000463982 0.003017116 -0.006810699 16 1 -0.000537087 0.000145332 0.007349002 17 6 -0.000459439 -0.003021351 -0.006761071 18 1 -0.000512667 -0.000148883 0.007335809 19 8 -0.002068695 0.011998751 0.005405725 20 8 -0.002075460 -0.012039407 0.005422599 21 6 0.020154590 0.000047177 -0.023186999 22 1 0.001524285 -0.000005969 0.008220378 23 1 -0.007721006 -0.000008142 -0.001513819 ------------------------------------------------------------------- Cartesian Forces: Max 0.023186999 RMS 0.006497653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014019636 RMS 0.002961716 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 0.01319 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07752 0.07844 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10227 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20527 0.23536 0.24177 Eigenvalues --- 0.25531 0.25752 0.27099 0.27427 0.28074 Eigenvalues --- 0.30087 0.32905 0.32906 0.33017 0.33019 Eigenvalues --- 0.33195 0.33197 0.33379 0.33383 0.33786 Eigenvalues --- 0.33882 0.35837 0.36041 0.36214 0.36217 Eigenvalues --- 0.39003 0.39094 0.50956 RFO step: Lambda=-7.59936453D-03 EMin= 3.63905133D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03183364 RMS(Int)= 0.00079368 Iteration 2 RMS(Cart)= 0.00076359 RMS(Int)= 0.00031410 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93530 -0.00284 0.00000 -0.01024 -0.01013 2.92517 R2 2.94556 -0.00409 0.00000 -0.01633 -0.01616 2.92940 R3 2.09017 -0.00678 0.00000 -0.02007 -0.02007 2.07011 R4 2.72885 -0.00608 0.00000 -0.01548 -0.01553 2.71332 R5 2.09218 -0.00879 0.00000 -0.02612 -0.02612 2.06606 R6 2.93753 0.00091 0.00000 0.00465 0.00464 2.94217 R7 2.86168 -0.00007 0.00000 -0.00159 -0.00172 2.85995 R8 2.93518 -0.00282 0.00000 -0.01020 -0.01008 2.92510 R9 2.09216 -0.00879 0.00000 -0.02610 -0.02610 2.06606 R10 2.93754 0.00091 0.00000 0.00466 0.00466 2.94220 R11 2.86178 -0.00008 0.00000 -0.00165 -0.00178 2.85999 R12 2.09021 -0.00679 0.00000 -0.02011 -0.02011 2.07010 R13 2.72892 -0.00609 0.00000 -0.01550 -0.01554 2.71337 R14 2.08710 -0.00601 0.00000 -0.01771 -0.01771 2.06940 R15 2.08384 -0.00316 0.00000 -0.00925 -0.00925 2.07459 R16 2.92253 0.00292 0.00000 0.01425 0.01423 2.93676 R17 2.08707 -0.00600 0.00000 -0.01768 -0.01768 2.06940 R18 2.08391 -0.00318 0.00000 -0.00930 -0.00930 2.07460 R19 2.03744 0.00585 0.00000 0.01581 0.01581 2.05325 R20 2.53483 -0.00475 0.00000 -0.01005 -0.01038 2.52445 R21 2.03748 0.00583 0.00000 0.01578 0.01578 2.05326 R22 2.72099 -0.01399 0.00000 -0.03406 -0.03392 2.68707 R23 2.72121 -0.01402 0.00000 -0.03414 -0.03400 2.68721 R24 2.07530 -0.00354 0.00000 -0.01022 -0.01022 2.06508 R25 2.07693 -0.00302 0.00000 -0.00874 -0.00874 2.06819 A1 1.91418 0.00013 0.00000 -0.00344 -0.00355 1.91064 A2 1.95551 -0.00292 0.00000 -0.03965 -0.04109 1.91442 A3 1.94926 0.00290 0.00000 0.03649 0.03639 1.98565 A4 1.99407 -0.00024 0.00000 -0.02964 -0.03095 1.96312 A5 1.83186 -0.00145 0.00000 0.00244 0.00220 1.83406 A6 1.81340 0.00195 0.00000 0.04140 0.04218 1.85558 A7 1.92727 -0.00052 0.00000 -0.01252 -0.01259 1.91467 A8 1.85029 0.00147 0.00000 0.00688 0.00677 1.85706 A9 1.90133 -0.00119 0.00000 0.00094 0.00100 1.90233 A10 1.94969 -0.00169 0.00000 -0.01086 -0.01084 1.93885 A11 1.95859 0.00058 0.00000 0.00289 0.00280 1.96139 A12 1.87243 0.00145 0.00000 0.01374 0.01375 1.88618 A13 1.92728 -0.00052 0.00000 -0.01255 -0.01263 1.91466 A14 1.85047 0.00147 0.00000 0.00686 0.00675 1.85722 A15 1.90141 -0.00120 0.00000 0.00085 0.00091 1.90232 A16 1.94966 -0.00169 0.00000 -0.01082 -0.01080 1.93886 A17 1.95861 0.00058 0.00000 0.00288 0.00279 1.96140 A18 1.87217 0.00145 0.00000 0.01386 0.01387 1.88604 A19 1.91428 0.00013 0.00000 -0.00346 -0.00357 1.91072 A20 1.99400 -0.00023 0.00000 -0.02958 -0.03089 1.96311 A21 1.83178 -0.00145 0.00000 0.00249 0.00225 1.83403 A22 1.95561 -0.00292 0.00000 -0.03970 -0.04114 1.91447 A23 1.94913 0.00291 0.00000 0.03654 0.03644 1.98557 A24 1.81344 0.00194 0.00000 0.04132 0.04211 1.85555 A25 1.90644 0.00021 0.00000 0.00167 0.00173 1.90817 A26 1.92608 -0.00036 0.00000 -0.01052 -0.01057 1.91551 A27 1.91810 -0.00160 0.00000 -0.01081 -0.01083 1.90728 A28 1.85327 -0.00006 0.00000 0.00514 0.00510 1.85837 A29 1.92452 0.00121 0.00000 0.01307 0.01301 1.93753 A30 1.93439 0.00067 0.00000 0.00213 0.00201 1.93640 A31 1.91813 -0.00159 0.00000 -0.01079 -0.01081 1.90733 A32 1.90665 0.00021 0.00000 0.00162 0.00167 1.90832 A33 1.92597 -0.00037 0.00000 -0.01057 -0.01061 1.91536 A34 1.92460 0.00120 0.00000 0.01302 0.01296 1.93756 A35 1.93428 0.00068 0.00000 0.00219 0.00208 1.93636 A36 1.85317 -0.00005 0.00000 0.00520 0.00516 1.85833 A37 2.07702 0.00461 0.00000 0.03021 0.03020 2.10722 A38 2.00106 -0.00009 0.00000 -0.00592 -0.00589 1.99517 A39 2.20511 -0.00452 0.00000 -0.02430 -0.02431 2.18079 A40 2.00112 -0.00010 0.00000 -0.00595 -0.00592 1.99520 A41 2.07707 0.00461 0.00000 0.03018 0.03016 2.10724 A42 2.20499 -0.00451 0.00000 -0.02423 -0.02425 2.18075 A43 1.90020 -0.00076 0.00000 -0.01076 -0.01053 1.88967 A44 1.90012 -0.00075 0.00000 -0.01071 -0.01047 1.88965 A45 1.85477 0.00461 0.00000 0.02648 0.02616 1.88093 A46 1.87274 0.00101 0.00000 0.01703 0.01636 1.88910 A47 1.91543 0.00086 0.00000 0.00900 0.00872 1.92415 A48 1.87263 0.00102 0.00000 0.01710 0.01643 1.88906 A49 1.91525 0.00087 0.00000 0.00912 0.00883 1.92409 A50 2.02503 -0.00735 0.00000 -0.07057 -0.07056 1.95448 D1 -3.09693 -0.00044 0.00000 -0.00521 -0.00509 -3.10202 D2 1.07152 0.00100 0.00000 0.01072 0.01087 1.08238 D3 -0.93851 -0.00086 0.00000 -0.00921 -0.00917 -0.94768 D4 0.95260 0.00202 0.00000 0.06731 0.06674 1.01934 D5 -1.16214 0.00346 0.00000 0.08324 0.08270 -1.07944 D6 3.11102 0.00160 0.00000 0.06331 0.06266 -3.10951 D7 -1.07369 -0.00043 0.00000 0.01723 0.01743 -1.05626 D8 3.09475 0.00101 0.00000 0.03315 0.03339 3.12815 D9 1.08472 -0.00085 0.00000 0.01322 0.01336 1.09808 D10 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 D11 -2.21211 0.00401 0.00000 0.07949 0.07915 -2.13296 D12 2.09633 0.00267 0.00000 0.04275 0.04263 2.13896 D13 2.21220 -0.00401 0.00000 -0.07949 -0.07914 2.13306 D14 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D15 -1.97478 -0.00134 0.00000 -0.03671 -0.03649 -2.01128 D16 -2.09621 -0.00267 0.00000 -0.04272 -0.04260 -2.13881 D17 1.97473 0.00134 0.00000 0.03679 0.03658 2.01131 D18 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00005 D19 -1.81314 -0.00154 0.00000 -0.03109 -0.03120 -1.84434 D20 0.25974 -0.00074 0.00000 -0.01465 -0.01438 0.24536 D21 2.35887 -0.00077 0.00000 -0.02815 -0.02891 2.32996 D22 -1.07448 0.00014 0.00000 -0.00579 -0.00601 -1.08049 D23 3.09498 -0.00048 0.00000 -0.01612 -0.01627 3.07871 D24 1.06385 -0.00032 0.00000 -0.01730 -0.01740 1.04645 D25 3.10848 0.00081 0.00000 0.01125 0.01113 3.11961 D26 0.99476 0.00019 0.00000 0.00092 0.00087 0.99563 D27 -1.03637 0.00034 0.00000 -0.00026 -0.00026 -1.03664 D28 0.95516 0.00018 0.00000 0.00516 0.00521 0.96037 D29 -1.15856 -0.00044 0.00000 -0.00517 -0.00505 -1.16361 D30 3.09349 -0.00029 0.00000 -0.00636 -0.00618 3.08731 D31 0.98948 0.00082 0.00000 0.00790 0.00793 0.99741 D32 -2.15194 0.00089 0.00000 0.00579 0.00582 -2.14612 D33 3.12916 -0.00029 0.00000 -0.00541 -0.00548 3.12368 D34 -0.01226 -0.00022 0.00000 -0.00752 -0.00760 -0.01986 D35 -1.00619 -0.00104 0.00000 -0.00771 -0.00775 -1.01394 D36 2.13558 -0.00098 0.00000 -0.00982 -0.00987 2.12571 D37 3.09678 0.00044 0.00000 0.00521 0.00509 3.10187 D38 -0.95267 -0.00202 0.00000 -0.06732 -0.06674 -1.01941 D39 1.07366 0.00042 0.00000 -0.01731 -0.01752 1.05614 D40 -1.07158 -0.00100 0.00000 -0.01071 -0.01086 -1.08244 D41 1.16216 -0.00346 0.00000 -0.08323 -0.08269 1.07947 D42 -3.09471 -0.00102 0.00000 -0.03322 -0.03346 -3.12817 D43 0.93828 0.00087 0.00000 0.00931 0.00927 0.94754 D44 -3.11117 -0.00159 0.00000 -0.06322 -0.06257 3.10944 D45 -1.08485 0.00085 0.00000 -0.01321 -0.01334 -1.09819 D46 -3.09594 0.00048 0.00000 0.01630 0.01645 -3.07949 D47 -1.06475 0.00032 0.00000 0.01748 0.01757 -1.04718 D48 1.07377 -0.00015 0.00000 0.00589 0.00611 1.07988 D49 -0.99560 -0.00019 0.00000 -0.00077 -0.00072 -0.99632 D50 1.03559 -0.00034 0.00000 0.00040 0.00040 1.03599 D51 -3.10908 -0.00081 0.00000 -0.01118 -0.01106 -3.12014 D52 1.15755 0.00045 0.00000 0.00541 0.00528 1.16283 D53 -3.09445 0.00030 0.00000 0.00658 0.00641 -3.08804 D54 -0.95593 -0.00017 0.00000 -0.00500 -0.00505 -0.96099 D55 2.15249 -0.00089 0.00000 -0.00610 -0.00613 2.14635 D56 -0.98927 -0.00083 0.00000 -0.00821 -0.00824 -0.99751 D57 0.01272 0.00022 0.00000 0.00732 0.00740 0.02011 D58 -3.12904 0.00028 0.00000 0.00521 0.00529 -3.12375 D59 -2.13492 0.00098 0.00000 0.00950 0.00954 -2.12537 D60 1.00651 0.00104 0.00000 0.00739 0.00744 1.01395 D61 -0.25976 0.00074 0.00000 0.01458 0.01431 -0.24545 D62 1.81313 0.00154 0.00000 0.03104 0.03115 1.84428 D63 -2.35880 0.00076 0.00000 0.02803 0.02879 -2.33001 D64 0.00050 0.00000 0.00000 -0.00008 -0.00008 0.00042 D65 2.10341 0.00000 0.00000 0.00330 0.00324 2.10665 D66 -2.13290 0.00110 0.00000 0.01910 0.01909 -2.11381 D67 -2.10208 -0.00001 0.00000 -0.00355 -0.00349 -2.10557 D68 0.00083 0.00000 0.00000 -0.00016 -0.00017 0.00066 D69 2.04770 0.00109 0.00000 0.01564 0.01569 2.06338 D70 2.13409 -0.00110 0.00000 -0.01926 -0.01925 2.11484 D71 -2.04618 -0.00109 0.00000 -0.01588 -0.01593 -2.06211 D72 0.00069 0.00000 0.00000 -0.00008 -0.00008 0.00061 D73 -0.00010 0.00001 0.00000 0.00021 0.00020 0.00011 D74 3.14131 -0.00006 0.00000 0.00251 0.00243 -3.13945 D75 3.14131 0.00008 0.00000 -0.00208 -0.00200 3.13932 D76 -0.00046 0.00001 0.00000 0.00022 0.00022 -0.00024 D77 0.42643 0.00031 0.00000 -0.01725 -0.01709 0.40934 D78 2.42545 0.00414 0.00000 0.02282 0.02322 2.44867 D79 -1.64333 -0.00379 0.00000 -0.04786 -0.04802 -1.69135 D80 -0.42642 -0.00031 0.00000 0.01727 0.01711 -0.40931 D81 -2.42552 -0.00413 0.00000 -0.02274 -0.02315 -2.44866 D82 1.64346 0.00378 0.00000 0.04780 0.04797 1.69143 Item Value Threshold Converged? Maximum Force 0.014020 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.176876 0.001800 NO RMS Displacement 0.031875 0.001200 NO Predicted change in Energy=-4.138390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657562 0.630387 0.033432 2 6 0 0.507150 1.146315 0.912840 3 6 0 0.507166 -1.435924 0.912540 4 6 0 -0.657460 -0.919786 0.033204 5 1 0 -0.572145 1.049373 -0.975117 6 1 0 -0.572002 -1.338453 -0.975471 7 1 0 0.486261 -2.528468 0.947757 8 1 0 0.486280 2.238851 0.948322 9 6 0 1.819323 -0.921766 0.250757 10 1 0 2.680824 -1.314266 0.801172 11 1 0 1.897784 -1.314333 -0.771475 12 6 0 1.819125 0.632301 0.250615 13 1 0 2.680879 1.025153 0.800381 14 1 0 1.896865 1.024664 -0.771758 15 6 0 0.399770 -0.812901 2.287610 16 1 0 0.332486 -1.435431 3.175578 17 6 0 0.399839 0.522980 2.287753 18 1 0 0.332404 1.145285 3.175870 19 8 0 -1.956919 -1.293556 0.516306 20 8 0 -1.957011 1.003877 0.516690 21 6 0 -2.565529 -0.145006 1.092781 22 1 0 -3.623553 -0.144988 0.819311 23 1 0 -2.422845 -0.145157 2.177878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547932 0.000000 3 C 2.529637 2.582239 0.000000 4 C 1.550173 2.529595 1.547897 0.000000 5 H 1.095452 2.176845 3.302251 2.213951 0.000000 6 H 2.213941 3.302174 2.176853 1.095450 2.387826 7 H 3.481764 3.675008 1.093311 2.175399 4.197453 8 H 2.175444 1.093311 3.675009 3.481749 2.496946 9 C 2.931104 2.537146 1.556943 2.486321 3.332758 10 H 3.939026 3.285086 2.179907 3.448120 4.395884 11 H 3.310529 3.290223 2.187352 2.707849 3.424780 12 C 2.486193 1.556930 2.537112 2.930822 2.719290 13 H 3.448078 2.180006 3.285499 3.939017 3.706095 14 H 2.707191 2.187230 3.289774 3.309596 2.477493 15 C 2.877907 2.395840 1.513443 2.492289 3.880472 16 H 3.888558 3.437427 2.269770 3.334726 4.921471 17 C 2.492307 1.513423 2.395837 2.877924 3.445020 18 H 3.334677 2.269768 3.437418 3.888534 4.249482 19 O 2.371297 3.490250 2.499796 1.435856 3.103426 20 O 1.435828 2.499862 3.490200 2.371302 2.036029 21 C 2.315987 3.337850 3.337726 2.315970 3.110679 22 H 3.164793 4.328847 4.328747 3.164804 3.735982 23 H 2.883806 3.442831 3.442691 2.883792 3.846215 6 7 8 9 10 6 H 0.000000 7 H 2.496970 0.000000 8 H 4.197386 4.767319 0.000000 9 C 2.719503 2.200989 3.500443 0.000000 10 H 3.706470 2.512345 4.178794 1.095078 0.000000 11 H 2.478313 2.534222 4.192274 1.097827 1.756807 12 C 3.332364 3.500428 2.200971 1.554067 2.198810 13 H 4.395625 4.179268 2.512213 2.198831 2.339419 14 H 3.423613 4.191811 2.534299 2.200032 2.925627 15 C 3.445031 2.178498 3.333821 2.485106 2.768406 16 H 4.249554 2.486274 4.299380 3.321011 3.341732 17 C 3.880468 3.333825 2.178477 2.872556 3.284553 18 H 4.921436 4.299374 2.486269 3.878133 4.147730 19 O 2.036027 2.771332 4.316684 3.803780 4.646529 20 O 3.103434 4.316579 2.771487 4.247296 5.192710 21 C 3.110649 3.874964 3.875202 4.532030 5.382976 22 H 3.735983 4.752688 4.752901 5.527345 6.411920 23 H 3.846191 3.956800 3.957058 4.723654 5.413832 11 12 13 14 15 11 H 0.000000 12 C 2.200054 0.000000 13 H 2.925263 1.095077 0.000000 14 H 2.338997 1.097833 1.756787 0.000000 15 C 3.442888 2.872721 3.285384 3.870099 0.000000 16 H 4.247829 3.878276 4.148612 4.907220 1.086535 17 C 3.870198 2.485208 2.769042 3.442873 1.335880 18 H 4.907308 3.321237 3.342561 4.248041 2.151287 19 O 4.064178 4.247120 5.192906 4.678130 2.987060 20 O 4.678986 3.803692 4.646607 4.063605 3.462839 21 C 4.976338 4.531959 5.383267 4.975700 3.265991 22 H 5.863713 5.527237 6.412133 5.862986 4.334644 23 H 5.360363 4.723674 5.414343 5.359918 2.902599 16 17 18 19 20 16 H 0.000000 17 C 2.151312 0.000000 18 H 2.580716 1.086537 0.000000 19 O 3.511870 3.462966 4.273433 0.000000 20 O 4.273372 2.987083 3.511788 2.297433 0.000000 21 C 3.794962 3.266125 3.795013 1.421935 1.422008 22 H 4.781996 4.334765 4.782026 2.046630 2.046664 23 H 3.201884 2.902761 3.201972 2.072856 2.072878 21 22 23 21 C 0.000000 22 H 1.092795 0.000000 23 H 1.094437 1.813120 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 -0.439109 0.775197 -0.768766 2 6 0 0.730691 1.291124 0.103863 3 6 0 0.730638 -1.291115 0.103650 4 6 0 -0.439049 -0.774976 -0.768942 5 1 0 -0.359524 1.194147 -1.777806 6 1 0 -0.359446 -1.193678 -1.778081 7 1 0 0.709909 -2.383657 0.139024 8 1 0 0.710057 2.383662 0.139430 9 6 0 2.038953 -0.777014 -0.565740 10 1 0 2.903618 -1.169519 -0.020312 11 1 0 2.111481 -1.169617 -1.588397 12 6 0 2.038795 0.777053 -0.565933 13 1 0 2.903729 1.169900 -0.021180 14 1 0 2.110622 1.169380 -1.588752 15 6 0 0.631226 -0.668044 1.479298 16 1 0 0.569070 -1.290543 2.367662 17 6 0 0.631330 0.667837 1.479396 18 1 0 0.569057 1.290173 2.367868 19 8 0 -1.735697 -1.148695 -0.278309 20 8 0 -1.735727 1.148738 -0.278001 21 6 0 -2.340928 -0.000110 0.301644 22 1 0 -3.400518 -0.000073 0.034307 23 1 0 -2.191960 -0.000229 1.385896 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391119 1.1590961 1.0567599 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 674.1565311307 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: "H:\Comp_Labs_Y3\Exercises\endoproductfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000018 -0.003052 0.000012 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) = -500.585294212 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 -0.005331127 0.002319324 0.001609759 2 6 0.000123024 0.000416756 0.000878295 3 6 0.000134980 -0.000414227 0.000889231 4 6 -0.005349075 -0.002321155 0.001599424 5 1 0.001182786 -0.000409990 -0.000777803 6 1 0.001185460 0.000408258 -0.000777519 7 1 0.000085147 -0.000379659 -0.000026380 8 1 0.000083819 0.000379339 -0.000028013 9 6 0.000729771 -0.001047629 -0.000614797 10 1 -0.000688555 0.000213687 0.000183291 11 1 -0.000558059 0.000227421 0.000031873 12 6 0.000740143 0.001050392 -0.000624355 13 1 -0.000691459 -0.000214651 0.000190455 14 1 -0.000552026 -0.000228282 0.000033810 15 6 -0.000032737 -0.003886038 -0.001284010 16 1 -0.000095302 0.001080722 0.000858511 17 6 -0.000053238 0.003881820 -0.001270059 18 1 -0.000085145 -0.001078540 0.000856024 19 8 0.003082813 0.005451677 0.001064716 20 8 0.003068456 -0.005473355 0.001078325 21 6 0.007237462 0.000026041 -0.008425367 22 1 -0.002180662 -0.000001046 0.002025411 23 1 -0.002036475 -0.000000863 0.002529182 ------------------------------------------------------------------- Cartesian Forces: Max 0.008425367 RMS 0.002240422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005042345 RMS 0.000914476 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= -4.40D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3504D-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 0.01314 0.01619 Eigenvalues --- 0.01864 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08824 0.09280 0.09749 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15458 0.16000 Eigenvalues --- 0.16860 0.18496 0.20632 0.23436 0.24218 Eigenvalues --- 0.25527 0.25745 0.27031 0.27415 0.28051 Eigenvalues --- 0.30103 0.31999 0.32906 0.32978 0.33018 Eigenvalues --- 0.33185 0.33196 0.33359 0.33381 0.33843 Eigenvalues --- 0.34374 0.34769 0.35898 0.36216 0.36249 Eigenvalues --- 0.38954 0.39037 0.51772 RFO step: Lambda=-5.05803567D-04 EMin= 3.65856589D-03 Quartic linear search produced a step of 0.16999. Iteration 1 RMS(Cart)= 0.00719019 RMS(Int)= 0.00008139 Iteration 2 RMS(Cart)= 0.00005013 RMS(Int)= 0.00006289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92517 -0.00014 -0.00172 0.00076 -0.00094 2.92423 R2 2.92940 0.00010 -0.00275 0.00521 0.00247 2.93187 R3 2.07011 0.00065 -0.00341 0.00443 0.00101 2.07112 R4 2.71332 -0.00504 -0.00264 -0.01306 -0.01571 2.69761 R5 2.06606 0.00038 -0.00444 0.00410 -0.00034 2.06572 R6 2.94217 -0.00008 0.00079 -0.00103 -0.00024 2.94193 R7 2.85995 -0.00047 -0.00029 -0.00168 -0.00200 2.85796 R8 2.92510 -0.00014 -0.00171 0.00079 -0.00090 2.92420 R9 2.06606 0.00038 -0.00444 0.00410 -0.00034 2.06572 R10 2.94220 -0.00008 0.00079 -0.00107 -0.00028 2.94192 R11 2.85999 -0.00047 -0.00030 -0.00168 -0.00201 2.85798 R12 2.07010 0.00065 -0.00342 0.00443 0.00102 2.07112 R13 2.71337 -0.00504 -0.00264 -0.01308 -0.01573 2.69764 R14 2.06940 -0.00053 -0.00301 0.00002 -0.00299 2.06641 R15 2.07459 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R16 2.93676 0.00115 0.00242 0.00263 0.00505 2.94182 R17 2.06940 -0.00053 -0.00301 0.00002 -0.00299 2.06641 R18 2.07460 -0.00015 -0.00158 0.00046 -0.00113 2.07348 R19 2.05325 0.00009 0.00269 -0.00138 0.00131 2.05456 R20 2.52445 0.00256 -0.00176 0.00621 0.00438 2.52883 R21 2.05326 0.00009 0.00268 -0.00138 0.00130 2.05456 R22 2.68707 -0.00397 -0.00577 -0.00932 -0.01504 2.67203 R23 2.68721 -0.00399 -0.00578 -0.00940 -0.01513 2.67208 R24 2.06508 0.00160 -0.00174 0.00661 0.00487 2.06996 R25 2.06819 0.00224 -0.00149 0.00868 0.00720 2.07539 A1 1.91064 0.00037 -0.00060 0.00249 0.00187 1.91251 A2 1.91442 -0.00037 -0.00699 0.00027 -0.00699 1.90742 A3 1.98565 0.00005 0.00619 -0.00601 0.00017 1.98582 A4 1.96312 -0.00019 -0.00526 -0.00185 -0.00735 1.95577 A5 1.83406 -0.00065 0.00037 -0.00265 -0.00233 1.83172 A6 1.85558 0.00078 0.00717 0.00755 0.01487 1.87045 A7 1.91467 0.00035 -0.00214 0.00407 0.00191 1.91659 A8 1.85706 -0.00084 0.00115 -0.00781 -0.00669 1.85037 A9 1.90233 -0.00003 0.00017 -0.00153 -0.00134 1.90099 A10 1.93885 0.00019 -0.00184 0.00175 -0.00009 1.93876 A11 1.96139 -0.00001 0.00048 0.00273 0.00318 1.96458 A12 1.88618 0.00029 0.00234 0.00011 0.00243 1.88862 A13 1.91466 0.00035 -0.00215 0.00408 0.00191 1.91657 A14 1.85722 -0.00084 0.00115 -0.00790 -0.00678 1.85044 A15 1.90232 -0.00003 0.00016 -0.00148 -0.00131 1.90101 A16 1.93886 0.00019 -0.00184 0.00174 -0.00009 1.93877 A17 1.96140 -0.00001 0.00047 0.00273 0.00318 1.96458 A18 1.88604 0.00029 0.00236 0.00014 0.00249 1.88853 A19 1.91072 0.00037 -0.00061 0.00245 0.00182 1.91254 A20 1.96311 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A21 1.83403 -0.00065 0.00038 -0.00265 -0.00232 1.83170 A22 1.91447 -0.00037 -0.00699 0.00025 -0.00702 1.90745 A23 1.98557 0.00006 0.00619 -0.00597 0.00022 1.98579 A24 1.85555 0.00078 0.00716 0.00757 0.01488 1.87043 A25 1.90817 -0.00025 0.00029 -0.00364 -0.00334 1.90483 A26 1.91551 -0.00019 -0.00180 -0.00208 -0.00389 1.91162 A27 1.90728 0.00017 -0.00184 0.00315 0.00130 1.90858 A28 1.85837 0.00031 0.00087 0.00499 0.00584 1.86421 A29 1.93753 -0.00001 0.00221 -0.00104 0.00116 1.93869 A30 1.93640 -0.00003 0.00034 -0.00148 -0.00116 1.93523 A31 1.90733 0.00017 -0.00184 0.00312 0.00128 1.90860 A32 1.90832 -0.00025 0.00028 -0.00368 -0.00339 1.90493 A33 1.91536 -0.00019 -0.00180 -0.00202 -0.00383 1.91153 A34 1.93756 -0.00001 0.00220 -0.00104 0.00115 1.93871 A35 1.93636 -0.00003 0.00035 -0.00148 -0.00114 1.93521 A36 1.85833 0.00031 0.00088 0.00500 0.00586 1.86419 A37 2.10722 0.00143 0.00513 0.00590 0.01103 2.11825 A38 1.99517 -0.00002 -0.00100 0.00280 0.00180 1.99698 A39 2.18079 -0.00140 -0.00413 -0.00870 -0.01283 2.16796 A40 1.99520 -0.00003 -0.00101 0.00277 0.00177 1.99697 A41 2.10724 0.00143 0.00513 0.00589 0.01102 2.11826 A42 2.18075 -0.00140 -0.00412 -0.00866 -0.01279 2.16796 A43 1.88967 0.00052 -0.00179 0.00364 0.00190 1.89157 A44 1.88965 0.00053 -0.00178 0.00365 0.00192 1.89157 A45 1.88093 0.00032 0.00445 -0.00022 0.00414 1.88508 A46 1.88910 0.00063 0.00278 0.00625 0.00885 1.89795 A47 1.92415 0.00046 0.00148 0.00392 0.00532 1.92946 A48 1.88906 0.00063 0.00279 0.00626 0.00887 1.89793 A49 1.92409 0.00046 0.00150 0.00392 0.00533 1.92942 A50 1.95448 -0.00240 -0.01199 -0.01940 -0.03138 1.92310 D1 -3.10202 0.00000 -0.00087 -0.00088 -0.00172 -3.10374 D2 1.08238 0.00008 0.00185 -0.00063 0.00125 1.08364 D3 -0.94768 0.00020 -0.00156 0.00415 0.00260 -0.94508 D4 1.01934 0.00024 0.01135 -0.00040 0.01083 1.03017 D5 -1.07944 0.00031 0.01406 -0.00015 0.01381 -1.06563 D6 -3.10951 0.00043 0.01065 0.00463 0.01516 -3.09435 D7 -1.05626 -0.00053 0.00296 -0.00628 -0.00328 -1.05954 D8 3.12815 -0.00046 0.00568 -0.00602 -0.00031 3.12784 D9 1.09808 -0.00033 0.00227 -0.00125 0.00104 1.09912 D10 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D11 -2.13296 0.00034 0.01345 -0.00084 0.01255 -2.12041 D12 2.13896 -0.00012 0.00725 -0.00738 -0.00016 2.13880 D13 2.13306 -0.00034 -0.01345 0.00084 -0.01255 2.12051 D14 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D15 -2.01128 -0.00045 -0.00620 -0.00652 -0.01267 -2.02395 D16 -2.13881 0.00012 -0.00724 0.00735 0.00013 -2.13868 D17 2.01131 0.00045 0.00622 0.00654 0.01271 2.02402 D18 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00005 D19 -1.84434 -0.00018 -0.00530 -0.00003 -0.00534 -1.84967 D20 0.24536 -0.00013 -0.00245 -0.00209 -0.00448 0.24088 D21 2.32996 -0.00029 -0.00491 -0.00192 -0.00698 2.32298 D22 -1.08049 0.00006 -0.00102 0.00036 -0.00070 -1.08119 D23 3.07871 0.00012 -0.00277 0.00200 -0.00079 3.07792 D24 1.04645 0.00000 -0.00296 -0.00076 -0.00373 1.04272 D25 3.11961 0.00004 0.00189 -0.00077 0.00109 3.12070 D26 0.99563 0.00011 0.00015 0.00087 0.00100 0.99663 D27 -1.03664 -0.00001 -0.00004 -0.00189 -0.00194 -1.03857 D28 0.96037 -0.00026 0.00089 -0.00540 -0.00451 0.95587 D29 -1.16361 -0.00020 -0.00086 -0.00376 -0.00459 -1.16820 D30 3.08731 -0.00032 -0.00105 -0.00651 -0.00753 3.07978 D31 0.99741 -0.00044 0.00135 -0.00393 -0.00258 0.99483 D32 -2.14612 -0.00042 0.00099 -0.00294 -0.00195 -2.14807 D33 3.12368 -0.00003 -0.00093 0.00196 0.00101 3.12469 D34 -0.01986 -0.00001 -0.00129 0.00295 0.00164 -0.01822 D35 -1.01394 0.00041 -0.00132 0.00603 0.00471 -1.00923 D36 2.12571 0.00043 -0.00168 0.00702 0.00534 2.13105 D37 3.10187 0.00000 0.00087 0.00091 0.00175 3.10362 D38 -1.01941 -0.00024 -0.01135 0.00040 -0.01083 -1.03024 D39 1.05614 0.00053 -0.00298 0.00631 0.00331 1.05945 D40 -1.08244 -0.00008 -0.00185 0.00060 -0.00128 -1.08371 D41 1.07947 -0.00031 -0.01406 0.00010 -0.01386 1.06561 D42 -3.12817 0.00046 -0.00569 0.00601 0.00028 -3.12789 D43 0.94754 -0.00020 0.00158 -0.00415 -0.00259 0.94495 D44 3.10944 -0.00043 -0.01064 -0.00466 -0.01517 3.09427 D45 -1.09819 0.00033 -0.00227 0.00125 -0.00103 -1.09923 D46 -3.07949 -0.00012 0.00280 -0.00162 0.00120 -3.07829 D47 -1.04718 0.00000 0.00299 0.00111 0.00412 -1.04306 D48 1.07988 -0.00006 0.00104 -0.00003 0.00105 1.08092 D49 -0.99632 -0.00010 -0.00012 -0.00053 -0.00065 -0.99697 D50 1.03599 0.00001 0.00007 0.00220 0.00227 1.03826 D51 -3.12014 -0.00004 -0.00188 0.00105 -0.00080 -3.12094 D52 1.16283 0.00020 0.00090 0.00411 0.00499 1.16782 D53 -3.08804 0.00032 0.00109 0.00684 0.00790 -3.08014 D54 -0.96099 0.00027 -0.00086 0.00570 0.00483 -0.95616 D55 2.14635 0.00042 -0.00104 0.00283 0.00178 2.14814 D56 -0.99751 0.00044 -0.00140 0.00412 0.00272 -0.99479 D57 0.02011 0.00000 0.00126 -0.00310 -0.00183 0.01828 D58 -3.12375 0.00003 0.00090 -0.00181 -0.00089 -3.12465 D59 -2.12537 -0.00044 0.00162 -0.00719 -0.00557 -2.13094 D60 1.01395 -0.00041 0.00126 -0.00590 -0.00463 1.00931 D61 -0.24545 0.00013 0.00243 0.00211 0.00449 -0.24096 D62 1.84428 0.00018 0.00530 0.00001 0.00531 1.84960 D63 -2.33001 0.00029 0.00489 0.00192 0.00696 -2.32306 D64 0.00042 0.00000 -0.00001 -0.00021 -0.00023 0.00019 D65 2.10665 -0.00021 0.00055 -0.00342 -0.00288 2.10377 D66 -2.11381 0.00015 0.00325 0.00119 0.00444 -2.10937 D67 -2.10557 0.00020 -0.00059 0.00292 0.00234 -2.10323 D68 0.00066 0.00000 -0.00003 -0.00029 -0.00032 0.00034 D69 2.06338 0.00035 0.00267 0.00433 0.00700 2.07039 D70 2.11484 -0.00015 -0.00327 -0.00169 -0.00496 2.10988 D71 -2.06211 -0.00036 -0.00271 -0.00490 -0.00762 -2.06973 D72 0.00061 0.00000 -0.00001 -0.00028 -0.00030 0.00031 D73 0.00011 0.00000 0.00003 -0.00014 -0.00011 0.00000 D74 -3.13945 -0.00003 0.00041 -0.00120 -0.00079 -3.14024 D75 3.13932 0.00003 -0.00034 0.00123 0.00090 3.14021 D76 -0.00024 0.00000 0.00004 0.00018 0.00021 -0.00003 D77 0.40934 -0.00005 -0.00290 -0.00340 -0.00629 0.40306 D78 2.44867 0.00119 0.00395 0.00714 0.01120 2.45987 D79 -1.69135 -0.00108 -0.00816 -0.01034 -0.01856 -1.70991 D80 -0.40931 0.00005 0.00291 0.00339 0.00629 -0.40302 D81 -2.44866 -0.00119 -0.00393 -0.00714 -0.01119 -2.45985 D82 1.69143 0.00108 0.00815 0.01033 0.01855 1.70997 Item Value Threshold Converged? Maximum Force 0.005042 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.029304 0.001800 NO RMS Displacement 0.007203 0.001200 NO Predicted change in Energy=-3.558906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655932 0.630996 0.036590 2 6 0 0.506856 1.149501 0.916151 3 6 0 0.506917 -1.439106 0.915900 4 6 0 -0.655841 -0.920482 0.036397 5 1 0 -0.556652 1.042712 -0.974264 6 1 0 -0.556495 -1.331944 -0.974552 7 1 0 0.487143 -2.531537 0.949707 8 1 0 0.487067 2.241924 0.950163 9 6 0 1.814681 -0.923093 0.247247 10 1 0 2.676172 -1.316308 0.794007 11 1 0 1.882588 -1.314169 -0.775677 12 6 0 1.814561 0.633649 0.247247 13 1 0 2.676175 1.027012 0.793710 14 1 0 1.882088 1.024716 -0.775708 15 6 0 0.399814 -0.814029 2.288887 16 1 0 0.331150 -1.425463 3.185266 17 6 0 0.399782 0.524172 2.289013 18 1 0 0.331064 1.135431 3.185506 19 8 0 -1.948923 -1.288860 0.516060 20 8 0 -1.949012 0.999125 0.516400 21 6 0 -2.556619 -0.144991 1.083157 22 1 0 -3.620181 -0.144982 0.821091 23 1 0 -2.435275 -0.145124 2.174679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547434 0.000000 3 C 2.531941 2.588607 0.000000 4 C 1.551478 2.531928 1.547418 0.000000 5 H 1.095989 2.171663 3.295955 2.210296 0.000000 6 H 2.210300 3.295912 2.171667 1.095987 2.374656 7 H 3.484540 3.681243 1.093133 2.176245 4.191233 8 H 2.176271 1.093132 3.681243 3.484540 2.496173 9 C 2.926345 2.540371 1.556796 2.479505 3.313563 10 H 3.933013 3.286497 2.176145 3.439907 4.375261 11 H 3.299626 3.290075 2.183922 2.694082 3.397678 12 C 2.479460 1.556801 2.540344 2.926204 2.698532 13 H 3.439912 2.176222 3.286693 3.933012 3.684718 14 H 2.693769 2.183855 3.289841 3.299150 2.446876 15 C 2.876723 2.398189 1.512378 2.489870 3.874335 16 H 3.888125 3.436596 2.276203 3.338343 4.917496 17 C 2.489850 1.512366 2.398203 2.876741 3.439858 18 H 3.338306 2.276197 3.436608 3.888142 4.254447 19 O 2.363803 3.483752 2.492709 1.427530 3.097695 20 O 1.427513 2.492730 3.483699 2.363808 2.040256 21 C 2.304358 3.329937 3.329859 2.304355 3.105397 22 H 3.162966 4.326332 4.326278 3.162982 3.744212 23 H 2.887880 3.451968 3.451871 2.887875 3.854352 6 7 8 9 10 6 H 0.000000 7 H 2.496192 0.000000 8 H 4.191191 4.773461 0.000000 9 C 2.698597 2.200659 3.503424 0.000000 10 H 3.684858 2.508560 4.180619 1.093495 0.000000 11 H 2.447242 2.531048 4.191874 1.097236 1.758889 12 C 3.313345 3.503412 2.200654 1.556742 2.200830 13 H 4.375109 4.180845 2.508522 2.200841 2.343320 14 H 3.397068 4.191642 2.531069 2.201122 2.928304 15 C 3.439883 2.179647 3.337460 2.486371 2.769252 16 H 4.254497 2.499091 4.297641 3.329444 3.350994 17 C 3.874337 3.337473 2.179635 2.874948 3.286999 18 H 4.917497 4.297651 2.499084 3.882268 4.150882 19 O 2.040254 2.768883 4.311489 3.790879 4.633521 20 O 3.097729 4.311401 2.768968 4.234708 5.179828 21 C 3.105402 3.870129 3.870281 4.518014 5.370074 22 H 3.744247 4.752083 4.752206 5.520188 6.404436 23 H 3.854350 3.966869 3.967055 4.731000 5.422622 11 12 13 14 15 11 H 0.000000 12 C 2.201136 0.000000 13 H 2.928120 1.093496 0.000000 14 H 2.338885 1.097237 1.758878 0.000000 15 C 3.440976 2.874992 3.287371 3.869091 0.000000 16 H 4.255399 3.882320 4.151303 4.908981 1.087226 17 C 3.869178 2.486442 2.769611 3.440972 1.338200 18 H 4.909047 3.329551 3.351416 4.255484 2.146868 19 O 4.043477 4.234633 5.179951 4.658105 2.980763 20 O 4.658535 3.790844 4.633577 4.043207 3.456330 21 C 4.952656 4.517991 5.370242 4.952344 3.262191 22 H 5.847831 5.520143 6.404562 5.847471 4.331559 23 H 5.358658 4.731025 5.422906 5.358446 2.915168 16 17 18 19 20 16 H 0.000000 17 C 2.146871 0.000000 18 H 2.560894 1.087225 0.000000 19 O 3.513126 3.456423 4.266318 0.000000 20 O 4.266217 2.980699 3.513040 2.287985 0.000000 21 C 3.794427 3.262234 3.794478 1.413977 1.414001 22 H 4.779327 4.331588 4.779357 2.048073 2.048077 23 H 3.211489 2.915232 3.211577 2.072605 2.072595 21 22 23 21 C 0.000000 22 H 1.095373 0.000000 23 H 1.098247 1.798945 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 -0.439003 0.775761 -0.765536 2 6 0 0.728926 1.294313 0.107159 3 6 0 0.728888 -1.294294 0.107176 4 6 0 -0.438971 -0.775717 -0.765569 5 1 0 -0.345618 1.187370 -1.776996 6 1 0 -0.345552 -1.187287 -1.777039 7 1 0 0.709271 -2.386721 0.141211 8 1 0 0.709378 2.386740 0.141173 9 6 0 2.032741 -0.778400 -0.569164 10 1 0 2.897399 -1.171591 -0.027408 11 1 0 2.094653 -1.169584 -1.592427 12 6 0 2.032680 0.778342 -0.569324 13 1 0 2.897488 1.171729 -0.027948 14 1 0 2.094240 1.169300 -1.592697 15 6 0 0.629836 -0.669071 1.480701 16 1 0 0.566391 -1.280410 2.377529 17 6 0 0.629855 0.669130 1.480688 18 1 0 0.566402 1.280484 2.377504 19 8 0 -1.729241 -1.143996 -0.278318 20 8 0 -1.729242 1.143989 -0.278214 21 6 0 -2.333569 -0.000045 0.292203 22 1 0 -3.398644 -0.000022 0.036359 23 1 0 -2.205847 -0.000070 1.382998 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387992 1.1641793 1.0614336 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 675.1288834900 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: "H:\Comp_Labs_Y3\Exercises\endoproductfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 0.000121 0.000003 Ang= 0.01 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) = -500.585670334 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.001288974 0.001189067 0.000412541 2 6 0.000287019 -0.000619379 0.000754915 3 6 0.000291696 0.000619293 0.000759939 4 6 -0.001301065 -0.001188192 0.000415049 5 1 -0.000100807 0.000152368 -0.000570588 6 1 -0.000099037 -0.000152665 -0.000570712 7 1 -0.000007815 -0.000481972 0.000035780 8 1 -0.000009257 0.000482382 0.000034631 9 6 -0.000023381 0.000311526 -0.000025635 10 1 0.000459630 0.000083142 0.000172185 11 1 0.000014924 0.000056889 -0.000164272 12 6 -0.000022838 -0.000309514 -0.000030213 13 1 0.000455523 -0.000082973 0.000176155 14 1 0.000018866 -0.000057280 -0.000164560 15 6 0.000151005 -0.001029171 -0.000228645 16 1 -0.000027760 0.000409519 -0.000180631 17 6 0.000156874 0.001025365 -0.000226390 18 1 -0.000026069 -0.000409209 -0.000180334 19 8 0.001065489 0.000982419 -0.000144307 20 8 0.001059546 -0.000988242 -0.000140199 21 6 -0.000238751 0.000009899 -0.000775105 22 1 -0.000703412 -0.000001299 -0.000119454 23 1 -0.000111407 -0.000001972 0.000759850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301065 RMS 0.000527502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838633 RMS 0.000254359 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= -3.76D-04 DEPred=-3.56D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.58D-02 DXNew= 8.4853D-01 2.5755D-01 Trust test= 1.06D+00 RLast= 8.58D-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 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06947 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08303 Eigenvalues --- 0.08388 0.08821 0.09077 0.09865 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14942 0.16000 Eigenvalues --- 0.16847 0.18518 0.20504 0.23417 0.24226 Eigenvalues --- 0.25537 0.25598 0.27291 0.27649 0.28066 Eigenvalues --- 0.30089 0.32569 0.32906 0.33018 0.33092 Eigenvalues --- 0.33183 0.33196 0.33358 0.33381 0.33842 Eigenvalues --- 0.34074 0.35487 0.35891 0.36216 0.36474 Eigenvalues --- 0.37852 0.39048 0.51519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20828123D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07393 -0.07393 Iteration 1 RMS(Cart)= 0.00576543 RMS(Int)= 0.00002427 Iteration 2 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92423 0.00083 -0.00007 0.00326 0.00319 2.92742 R2 2.93187 0.00063 0.00018 0.00270 0.00288 2.93475 R3 2.07112 0.00057 0.00008 0.00160 0.00168 2.07280 R4 2.69761 -0.00072 -0.00116 -0.00204 -0.00320 2.69441 R5 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R6 2.94193 0.00045 -0.00002 0.00165 0.00163 2.94356 R7 2.85796 -0.00049 -0.00015 -0.00168 -0.00183 2.85612 R8 2.92420 0.00084 -0.00007 0.00327 0.00320 2.92740 R9 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R10 2.94192 0.00045 -0.00002 0.00166 0.00164 2.94356 R11 2.85798 -0.00049 -0.00015 -0.00170 -0.00185 2.85613 R12 2.07112 0.00057 0.00008 0.00160 0.00168 2.07279 R13 2.69764 -0.00073 -0.00116 -0.00205 -0.00321 2.69443 R14 2.06641 0.00042 -0.00022 0.00115 0.00093 2.06733 R15 2.07348 0.00013 -0.00008 0.00033 0.00025 2.07372 R16 2.94182 -0.00027 0.00037 -0.00131 -0.00094 2.94088 R17 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R18 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R19 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R20 2.52883 0.00035 0.00032 0.00049 0.00081 2.52965 R21 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R22 2.67203 -0.00006 -0.00111 -0.00043 -0.00154 2.67049 R23 2.67208 -0.00006 -0.00112 -0.00045 -0.00157 2.67051 R24 2.06996 0.00071 0.00036 0.00207 0.00243 2.07238 R25 2.07539 0.00074 0.00053 0.00218 0.00272 2.07810 A1 1.91251 -0.00016 0.00014 -0.00095 -0.00081 1.91169 A2 1.90742 0.00001 -0.00052 0.00031 -0.00021 1.90721 A3 1.98582 0.00044 0.00001 0.00318 0.00320 1.98901 A4 1.95577 0.00007 -0.00054 -0.00082 -0.00137 1.95441 A5 1.83172 -0.00025 -0.00017 -0.00079 -0.00098 1.83075 A6 1.87045 -0.00010 0.00110 -0.00094 0.00016 1.87061 A7 1.91659 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A8 1.85037 0.00011 -0.00049 0.00117 0.00067 1.85104 A9 1.90099 0.00010 -0.00010 0.00043 0.00033 1.90131 A10 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93855 A11 1.96458 0.00001 0.00024 -0.00035 -0.00012 1.96446 A12 1.88862 -0.00017 0.00018 -0.00060 -0.00042 1.88820 A13 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A14 1.85044 0.00011 -0.00050 0.00113 0.00063 1.85107 A15 1.90101 0.00010 -0.00010 0.00040 0.00031 1.90132 A16 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A17 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A18 1.88853 -0.00017 0.00018 -0.00055 -0.00036 1.88817 A19 1.91254 -0.00016 0.00013 -0.00097 -0.00083 1.91170 A20 1.95578 0.00007 -0.00054 -0.00083 -0.00137 1.95441 A21 1.83170 -0.00025 -0.00017 -0.00078 -0.00096 1.83074 A22 1.90745 0.00001 -0.00052 0.00029 -0.00024 1.90721 A23 1.98579 0.00044 0.00002 0.00320 0.00322 1.98901 A24 1.87043 -0.00010 0.00110 -0.00094 0.00017 1.87059 A25 1.90483 0.00016 -0.00025 0.00211 0.00186 1.90669 A26 1.91162 0.00001 -0.00029 0.00042 0.00013 1.91176 A27 1.90858 0.00005 0.00010 -0.00002 0.00007 1.90865 A28 1.86421 0.00004 0.00043 0.00048 0.00091 1.86512 A29 1.93869 -0.00022 0.00009 -0.00195 -0.00186 1.93683 A30 1.93523 -0.00003 -0.00009 -0.00096 -0.00104 1.93419 A31 1.90860 0.00005 0.00009 -0.00004 0.00005 1.90865 A32 1.90493 0.00016 -0.00025 0.00205 0.00180 1.90673 A33 1.91153 0.00001 -0.00028 0.00048 0.00019 1.91172 A34 1.93871 -0.00022 0.00008 -0.00196 -0.00187 1.93684 A35 1.93521 -0.00003 -0.00008 -0.00094 -0.00102 1.93419 A36 1.86419 0.00004 0.00043 0.00050 0.00093 1.86512 A37 2.11825 0.00021 0.00082 0.00181 0.00263 2.12087 A38 1.99698 0.00007 0.00013 0.00009 0.00023 1.99720 A39 2.16796 -0.00028 -0.00095 -0.00190 -0.00285 2.16511 A40 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A41 2.11826 0.00021 0.00081 0.00181 0.00262 2.12088 A42 2.16796 -0.00028 -0.00095 -0.00190 -0.00285 2.16511 A43 1.89157 0.00062 0.00014 0.00439 0.00450 1.89607 A44 1.89157 0.00062 0.00014 0.00439 0.00451 1.89608 A45 1.88508 -0.00062 0.00031 -0.00111 -0.00084 1.88424 A46 1.89795 0.00026 0.00065 0.00131 0.00197 1.89992 A47 1.92946 0.00011 0.00039 0.00007 0.00047 1.92993 A48 1.89793 0.00027 0.00066 0.00134 0.00199 1.89992 A49 1.92942 0.00011 0.00039 0.00009 0.00050 1.92991 A50 1.92310 -0.00013 -0.00232 -0.00164 -0.00396 1.91915 D1 -3.10374 0.00004 -0.00013 0.00017 0.00004 -3.10370 D2 1.08364 -0.00004 0.00009 -0.00009 0.00000 1.08364 D3 -0.94508 0.00005 0.00019 -0.00022 -0.00002 -0.94510 D4 1.03017 0.00005 0.00080 0.00161 0.00241 1.03258 D5 -1.06563 -0.00003 0.00102 0.00135 0.00237 -1.06326 D6 -3.09435 0.00006 0.00112 0.00122 0.00234 -3.09201 D7 -1.05954 -0.00012 -0.00024 0.00051 0.00026 -1.05928 D8 3.12784 -0.00019 -0.00002 0.00025 0.00022 3.12806 D9 1.09912 -0.00010 0.00008 0.00012 0.00019 1.09931 D10 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00005 D11 -2.12041 0.00005 0.00093 0.00083 0.00175 -2.11866 D12 2.13880 0.00028 -0.00001 0.00280 0.00279 2.14159 D13 2.12051 -0.00005 -0.00093 -0.00084 -0.00177 2.11874 D14 0.00002 0.00000 0.00000 0.00001 0.00002 0.00003 D15 -2.02395 0.00023 -0.00094 0.00199 0.00105 -2.02290 D16 -2.13868 -0.00028 0.00001 -0.00283 -0.00282 -2.14150 D17 2.02402 -0.00023 0.00094 -0.00197 -0.00104 2.02298 D18 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D19 -1.84967 0.00005 -0.00039 -0.00749 -0.00789 -1.85756 D20 0.24088 -0.00007 -0.00033 -0.00740 -0.00775 0.23313 D21 2.32298 -0.00017 -0.00052 -0.00921 -0.00973 2.31325 D22 -1.08119 -0.00010 -0.00005 -0.00046 -0.00051 -1.08170 D23 3.07792 0.00004 -0.00006 0.00070 0.00064 3.07856 D24 1.04272 -0.00010 -0.00028 -0.00134 -0.00161 1.04111 D25 3.12070 -0.00008 0.00008 -0.00064 -0.00056 3.12014 D26 0.99663 0.00006 0.00007 0.00051 0.00059 0.99722 D27 -1.03857 -0.00008 -0.00014 -0.00152 -0.00167 -1.04024 D28 0.95587 -0.00001 -0.00033 0.00035 0.00001 0.95588 D29 -1.16820 0.00012 -0.00034 0.00150 0.00116 -1.16704 D30 3.07978 -0.00001 -0.00056 -0.00054 -0.00109 3.07869 D31 0.99483 0.00008 -0.00019 0.00083 0.00063 0.99546 D32 -2.14807 0.00007 -0.00014 0.00218 0.00203 -2.14604 D33 3.12469 0.00003 0.00007 0.00046 0.00053 3.12521 D34 -0.01822 0.00002 0.00012 0.00181 0.00193 -0.01629 D35 -1.00923 -0.00001 0.00035 -0.00045 -0.00011 -1.00934 D36 2.13105 -0.00002 0.00039 0.00090 0.00129 2.13234 D37 3.10362 -0.00004 0.00013 -0.00012 0.00000 3.10363 D38 -1.03024 -0.00005 -0.00080 -0.00159 -0.00239 -1.03264 D39 1.05945 0.00012 0.00024 -0.00048 -0.00023 1.05921 D40 -1.08371 0.00004 -0.00009 0.00012 0.00002 -1.08369 D41 1.06561 0.00003 -0.00102 -0.00135 -0.00237 1.06323 D42 -3.12789 0.00019 0.00002 -0.00024 -0.00021 -3.12810 D43 0.94495 -0.00005 -0.00019 0.00028 0.00008 0.94503 D44 3.09427 -0.00006 -0.00112 -0.00119 -0.00231 3.09196 D45 -1.09923 0.00010 -0.00008 -0.00009 -0.00015 -1.09938 D46 -3.07829 -0.00004 0.00009 -0.00052 -0.00043 -3.07872 D47 -1.04306 0.00010 0.00030 0.00150 0.00181 -1.04125 D48 1.08092 0.00010 0.00008 0.00057 0.00065 1.08158 D49 -0.99697 -0.00006 -0.00005 -0.00035 -0.00039 -0.99736 D50 1.03826 0.00008 0.00017 0.00168 0.00185 1.04010 D51 -3.12094 0.00008 -0.00006 0.00075 0.00069 -3.12025 D52 1.16782 -0.00012 0.00037 -0.00131 -0.00094 1.16688 D53 -3.08014 0.00001 0.00058 0.00072 0.00130 -3.07884 D54 -0.95616 0.00001 0.00036 -0.00021 0.00014 -0.95601 D55 2.14814 -0.00007 0.00013 -0.00223 -0.00210 2.14604 D56 -0.99479 -0.00008 0.00020 -0.00091 -0.00070 -0.99550 D57 0.01828 -0.00002 -0.00014 -0.00185 -0.00199 0.01629 D58 -3.12465 -0.00003 -0.00007 -0.00053 -0.00059 -3.12524 D59 -2.13094 0.00002 -0.00041 -0.00097 -0.00138 -2.13233 D60 1.00931 0.00001 -0.00034 0.00035 0.00001 1.00932 D61 -0.24096 0.00007 0.00033 0.00741 0.00775 -0.23322 D62 1.84960 -0.00005 0.00039 0.00749 0.00789 1.85749 D63 -2.32306 0.00017 0.00051 0.00920 0.00973 -2.31333 D64 0.00019 0.00000 -0.00002 -0.00008 -0.00010 0.00010 D65 2.10377 0.00009 -0.00021 0.00120 0.00098 2.10475 D66 -2.10937 -0.00002 0.00033 -0.00005 0.00028 -2.10909 D67 -2.10323 -0.00009 0.00017 -0.00145 -0.00128 -2.10451 D68 0.00034 0.00000 -0.00002 -0.00017 -0.00020 0.00015 D69 2.07039 -0.00012 0.00052 -0.00142 -0.00090 2.06949 D70 2.10988 0.00002 -0.00037 -0.00018 -0.00055 2.10933 D71 -2.06973 0.00011 -0.00056 0.00110 0.00053 -2.06920 D72 0.00031 0.00000 -0.00002 -0.00015 -0.00017 0.00014 D73 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00003 D74 -3.14024 0.00001 -0.00006 -0.00135 -0.00141 3.14153 D75 3.14021 -0.00001 0.00007 0.00141 0.00147 -3.14150 D76 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 D77 0.40306 -0.00028 -0.00046 -0.01309 -0.01355 0.38951 D78 2.45987 -0.00016 0.00083 -0.01140 -0.01057 2.44930 D79 -1.70991 -0.00009 -0.00137 -0.01254 -0.01391 -1.72382 D80 -0.40302 0.00028 0.00046 0.01309 0.01355 -0.38948 D81 -2.45985 0.00016 -0.00083 0.01141 0.01058 -2.44927 D82 1.70997 0.00009 0.00137 0.01252 0.01389 1.72386 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045500 0.001800 NO RMS Displacement 0.005765 0.001200 NO Predicted change in Energy=-3.087640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657461 0.631734 0.040629 2 6 0 0.509315 1.149627 0.918243 3 6 0 0.509392 -1.439234 0.918024 4 6 0 -0.657382 -0.921267 0.040469 5 1 0 -0.559020 1.042373 -0.971706 6 1 0 -0.558867 -1.331692 -0.971943 7 1 0 0.490250 -2.532310 0.952349 8 1 0 0.490121 2.242697 0.952746 9 6 0 1.816244 -0.922833 0.245877 10 1 0 2.680692 -1.314359 0.790156 11 1 0 1.881246 -1.312851 -0.777780 12 6 0 1.816158 0.633414 0.245935 13 1 0 2.680640 1.025000 0.790116 14 1 0 1.880972 1.023517 -0.777703 15 6 0 0.406012 -0.814236 2.290254 16 1 0 0.338323 -1.422848 3.188091 17 6 0 0.405997 0.524396 2.290368 18 1 0 0.338296 1.132851 3.188310 19 8 0 -1.949301 -1.287857 0.519580 20 8 0 -1.949383 0.998100 0.519877 21 6 0 -2.564901 -0.144980 1.078052 22 1 0 -3.626862 -0.144984 0.804375 23 1 0 -2.459353 -0.145111 2.172658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549124 0.000000 3 C 2.533826 2.588862 0.000000 4 C 1.553001 2.533826 1.549114 0.000000 5 H 1.096876 2.173649 3.297113 2.211347 0.000000 6 H 2.211350 3.297084 2.173641 1.096874 2.374065 7 H 3.487069 3.682145 1.093782 2.178083 4.193008 8 H 2.178096 1.093782 3.682145 3.487073 2.498998 9 C 2.928826 2.540715 1.557664 2.482141 3.314577 10 H 3.936030 3.286717 2.178644 3.443732 4.376537 11 H 3.300945 3.289755 2.184882 2.695831 3.396997 12 C 2.482125 1.557662 2.540711 2.928763 2.700253 13 H 3.443734 2.178669 3.286811 3.936028 3.687779 14 H 2.695701 2.184852 3.289660 3.300732 2.447765 15 C 2.877953 2.397883 1.511398 2.490742 3.875392 16 H 3.888369 3.434979 2.276563 3.339242 4.917972 17 C 2.490741 1.511396 2.397887 2.877979 3.441030 18 H 3.339243 2.276562 3.434981 3.888403 4.256653 19 O 2.362853 3.484976 2.495364 1.425829 3.096254 20 O 1.425820 2.495366 3.484923 2.362851 2.039580 21 C 2.306048 3.339514 3.339457 2.306041 3.104008 22 H 3.162900 4.335544 4.335504 3.162906 3.738439 23 H 2.897560 3.473168 3.473083 2.897541 3.861141 6 7 8 9 10 6 H 0.000000 7 H 2.499005 0.000000 8 H 4.192977 4.775007 0.000000 9 C 2.700260 2.201768 3.504118 0.000000 10 H 3.687823 2.511523 4.180631 1.093985 0.000000 11 H 2.447898 2.532844 4.191881 1.097366 1.759983 12 C 3.314455 3.504121 2.201760 1.556247 2.199412 13 H 4.376443 4.180739 2.511495 2.199415 2.339359 14 H 3.396698 4.191789 2.532848 2.200042 2.926328 15 C 3.441029 2.179189 3.337789 2.485966 2.770304 16 H 4.256659 2.500506 4.296048 3.330299 3.353886 17 C 3.875397 3.337790 2.179190 2.874581 3.287232 18 H 4.917985 4.296047 2.500511 3.881763 4.150518 19 O 2.039576 2.772609 4.313145 3.793084 4.637968 20 O 3.096287 4.313077 2.772647 4.236155 5.182481 21 C 3.104019 3.879316 3.879414 4.526809 5.382060 22 H 3.738472 4.761495 4.761573 5.526696 6.415051 23 H 3.861132 3.985979 3.986127 4.753743 5.449634 11 12 13 14 15 11 H 0.000000 12 C 2.200040 0.000000 13 H 2.926239 1.093984 0.000000 14 H 2.336368 1.097367 1.759979 0.000000 15 C 3.440605 2.874620 3.287420 3.868488 0.000000 16 H 4.256858 3.881815 4.150745 4.908359 1.086785 17 C 3.868510 2.485990 2.770444 3.440601 1.338632 18 H 4.908362 3.330328 3.354033 4.256884 2.145283 19 O 4.044361 4.236136 5.182552 4.657938 2.984477 20 O 4.658125 3.793064 4.637980 4.044252 3.459289 21 C 4.957444 4.526808 5.382142 4.957317 3.277752 22 H 5.848622 5.526683 6.415110 5.848470 4.349691 23 H 5.376756 4.753773 5.449781 5.376685 2.944805 16 17 18 19 20 16 H 0.000000 17 C 2.145284 0.000000 18 H 2.555699 1.086785 0.000000 19 O 3.517442 3.459390 4.267909 0.000000 20 O 4.267781 2.984434 3.517409 2.285958 0.000000 21 C 3.809714 3.277805 3.809802 1.413161 1.413172 22 H 4.799764 4.349735 4.799842 2.049751 2.049760 23 H 3.238936 2.944882 3.239070 2.073328 2.073328 21 22 23 21 C 0.000000 22 H 1.096659 0.000000 23 H 1.099683 1.798687 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 -0.441622 0.776505 -0.762167 2 6 0 0.730999 1.294433 0.107601 3 6 0 0.730949 -1.294428 0.107654 4 6 0 -0.441619 -0.776496 -0.762164 5 1 0 -0.349907 1.187032 -1.775179 6 1 0 -0.349868 -1.187033 -1.775167 7 1 0 0.711984 -2.387499 0.142221 8 1 0 0.712087 2.387507 0.142116 9 6 0 2.033321 -0.778161 -0.573237 10 1 0 2.901356 -1.169672 -0.034686 11 1 0 2.091485 -1.168290 -1.597262 12 6 0 2.033310 0.778086 -0.573342 13 1 0 2.901416 1.169687 -0.034972 14 1 0 2.091323 1.168078 -1.597430 15 6 0 0.636742 -0.669281 1.480476 16 1 0 0.575006 -1.277795 2.378809 17 6 0 0.636792 0.669351 1.480450 18 1 0 0.575102 1.277904 2.378758 19 8 0 -1.730335 -1.142974 -0.274420 20 8 0 -1.730305 1.142984 -0.274364 21 6 0 -2.342147 -0.000007 0.288019 22 1 0 -3.405907 0.000012 0.021421 23 1 0 -2.229311 -0.000029 1.381898 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401041 1.1612093 1.0588913 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 674.8122865872 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: "H:\Comp_Labs_Y3\Exercises\endoproductfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000674 0.000005 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) = -500.585700952 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000245412 0.000265563 -0.000242553 2 6 0.000093673 0.000002842 0.000339787 3 6 0.000094701 -0.000003196 0.000342371 4 6 -0.000251209 -0.000266105 -0.000243767 5 1 -0.000014180 0.000034002 -0.000067275 6 1 -0.000013967 -0.000033879 -0.000068014 7 1 0.000005295 -0.000090311 -0.000029280 8 1 0.000004343 0.000090369 -0.000029035 9 6 -0.000250508 0.000135646 -0.000056836 10 1 0.000019183 -0.000070208 0.000043444 11 1 0.000037191 -0.000047390 -0.000024152 12 6 -0.000250325 -0.000135242 -0.000058023 13 1 0.000018395 0.000070470 0.000044922 14 1 0.000039016 0.000046259 -0.000023995 15 6 -0.000129469 -0.000141945 -0.000073428 16 1 0.000003203 0.000024596 -0.000076489 17 6 -0.000131092 0.000141185 -0.000073937 18 1 0.000002512 -0.000024274 -0.000076281 19 8 0.000526497 -0.000193750 0.000159086 20 8 0.000521231 0.000192040 0.000161563 21 6 -0.000249623 0.000003383 0.000263985 22 1 0.000059890 0.000000061 -0.000269236 23 1 0.000110655 -0.000000118 0.000057142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526497 RMS 0.000163787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385609 RMS 0.000087900 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= -3.06D-05 DEPred=-3.09D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 8.4853D-01 1.2562D-01 Trust test= 9.92D-01 RLast= 4.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01047 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05548 0.06534 0.06856 Eigenvalues --- 0.07468 0.07565 0.07737 0.07813 0.08224 Eigenvalues --- 0.08376 0.08839 0.09668 0.10131 0.10209 Eigenvalues --- 0.11744 0.12147 0.12400 0.15075 0.16000 Eigenvalues --- 0.16865 0.18519 0.21744 0.23580 0.24235 Eigenvalues --- 0.25353 0.25538 0.27285 0.28068 0.28764 Eigenvalues --- 0.29825 0.32493 0.32906 0.33018 0.33088 Eigenvalues --- 0.33194 0.33196 0.33349 0.33381 0.33760 Eigenvalues --- 0.33929 0.34900 0.35911 0.36215 0.36246 Eigenvalues --- 0.37219 0.39075 0.51352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.98392947D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98592 0.03351 -0.01943 Iteration 1 RMS(Cart)= 0.00126249 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92742 -0.00010 -0.00006 0.00025 0.00019 2.92761 R2 2.93475 0.00025 0.00001 0.00177 0.00177 2.93652 R3 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R4 2.69441 -0.00038 -0.00026 -0.00111 -0.00137 2.69304 R5 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R6 2.94356 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R7 2.85612 -0.00012 -0.00001 -0.00063 -0.00065 2.85548 R8 2.92740 -0.00010 -0.00006 0.00027 0.00020 2.92760 R9 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R10 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R11 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R12 2.07279 0.00007 0.00000 0.00037 0.00036 2.07315 R13 2.69443 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 R14 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R15 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R16 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R17 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06757 R18 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R19 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R20 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R21 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R22 2.67049 0.00021 -0.00027 0.00043 0.00016 2.67064 R23 2.67051 0.00021 -0.00027 0.00042 0.00014 2.67065 R24 2.07238 0.00001 0.00006 0.00024 0.00030 2.07269 R25 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 A1 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91152 A2 1.90721 0.00009 -0.00013 0.00093 0.00079 1.90800 A3 1.98901 -0.00024 -0.00004 -0.00205 -0.00209 1.98692 A4 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A5 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83077 A6 1.87061 0.00008 0.00029 0.00065 0.00094 1.87154 A7 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A8 1.85104 -0.00005 -0.00014 -0.00005 -0.00019 1.85085 A9 1.90131 -0.00006 -0.00003 -0.00083 -0.00086 1.90045 A10 1.93855 0.00003 0.00000 -0.00001 -0.00001 1.93854 A11 1.96446 0.00001 0.00006 0.00027 0.00034 1.96479 A12 1.88820 0.00005 0.00005 0.00070 0.00075 1.88895 A13 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A14 1.85107 -0.00005 -0.00014 -0.00007 -0.00021 1.85086 A15 1.90132 -0.00006 -0.00003 -0.00083 -0.00086 1.90046 A16 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A17 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A18 1.88817 0.00005 0.00005 0.00071 0.00077 1.88893 A19 1.91170 0.00000 0.00005 -0.00023 -0.00019 1.91152 A20 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A21 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A22 1.90721 0.00009 -0.00013 0.00092 0.00079 1.90800 A23 1.98901 -0.00023 -0.00004 -0.00204 -0.00208 1.98693 A24 1.87059 0.00008 0.00029 0.00065 0.00094 1.87153 A25 1.90669 -0.00006 -0.00009 -0.00029 -0.00038 1.90631 A26 1.91176 0.00000 -0.00008 0.00022 0.00014 1.91190 A27 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A28 1.86512 -0.00001 0.00010 -0.00027 -0.00016 1.86496 A29 1.93683 0.00000 0.00005 -0.00010 -0.00006 1.93677 A30 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A31 1.90865 0.00003 0.00002 0.00021 0.00023 1.90889 A32 1.90673 -0.00006 -0.00009 -0.00031 -0.00040 1.90632 A33 1.91172 0.00000 -0.00008 0.00025 0.00017 1.91189 A34 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93678 A35 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A36 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A37 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12108 A38 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A39 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A40 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A41 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A42 2.16511 0.00001 -0.00021 -0.00023 -0.00043 2.16467 A43 1.89607 -0.00012 -0.00003 0.00093 0.00090 1.89697 A44 1.89608 -0.00012 -0.00003 0.00093 0.00090 1.89698 A45 1.88424 0.00009 0.00009 0.00053 0.00062 1.88486 A46 1.89992 -0.00009 0.00014 -0.00086 -0.00072 1.89920 A47 1.92993 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A48 1.89992 -0.00009 0.00014 -0.00086 -0.00072 1.89920 A49 1.92991 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A50 1.91915 0.00019 -0.00055 0.00142 0.00086 1.92001 D1 -3.10370 0.00000 -0.00003 -0.00019 -0.00022 -3.10392 D2 1.08364 -0.00001 0.00002 -0.00009 -0.00006 1.08358 D3 -0.94510 -0.00001 0.00005 -0.00047 -0.00042 -0.94552 D4 1.03258 -0.00003 0.00018 -0.00141 -0.00123 1.03135 D5 -1.06326 -0.00004 0.00023 -0.00131 -0.00107 -1.06434 D6 -3.09201 -0.00004 0.00026 -0.00169 -0.00143 -3.09343 D7 -1.05928 -0.00004 -0.00007 -0.00155 -0.00162 -1.06090 D8 3.12806 -0.00005 -0.00001 -0.00145 -0.00146 3.12660 D9 1.09931 -0.00005 0.00002 -0.00183 -0.00181 1.09750 D10 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D11 -2.11866 -0.00010 0.00022 -0.00143 -0.00121 -2.11987 D12 2.14159 -0.00023 -0.00004 -0.00254 -0.00259 2.13901 D13 2.11874 0.00010 -0.00022 0.00140 0.00118 2.11992 D14 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D15 -2.02290 -0.00013 -0.00026 -0.00112 -0.00138 -2.02428 D16 -2.14150 0.00023 0.00004 0.00251 0.00255 -2.13895 D17 2.02298 0.00013 0.00026 0.00110 0.00136 2.02434 D18 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D19 -1.85756 0.00004 0.00001 -0.00189 -0.00189 -1.85945 D20 0.23313 -0.00004 0.00002 -0.00328 -0.00326 0.22987 D21 2.31325 0.00001 0.00000 -0.00223 -0.00223 2.31101 D22 -1.08170 -0.00002 -0.00001 -0.00016 -0.00016 -1.08186 D23 3.07856 0.00000 -0.00002 0.00004 0.00002 3.07858 D24 1.04111 0.00004 -0.00005 0.00039 0.00034 1.04145 D25 3.12014 -0.00002 0.00003 0.00001 0.00003 3.12018 D26 0.99722 0.00000 0.00001 0.00020 0.00021 0.99743 D27 -1.04024 0.00004 -0.00001 0.00056 0.00054 -1.03969 D28 0.95588 -0.00009 -0.00009 -0.00081 -0.00089 0.95499 D29 -1.16704 -0.00008 -0.00011 -0.00061 -0.00072 -1.16776 D30 3.07869 -0.00003 -0.00013 -0.00026 -0.00039 3.07830 D31 0.99546 0.00003 -0.00006 0.00081 0.00076 0.99622 D32 -2.14604 0.00000 -0.00007 0.00078 0.00072 -2.14532 D33 3.12521 0.00002 0.00001 0.00028 0.00029 3.12550 D34 -0.01629 -0.00002 0.00000 0.00025 0.00025 -0.01604 D35 -1.00934 0.00010 0.00009 0.00094 0.00103 -1.00831 D36 2.13234 0.00006 0.00009 0.00091 0.00099 2.13334 D37 3.10363 0.00000 0.00003 0.00023 0.00026 3.10389 D38 -1.03264 0.00003 -0.00018 0.00143 0.00126 -1.03138 D39 1.05921 0.00004 0.00007 0.00158 0.00165 1.06086 D40 -1.08369 0.00001 -0.00003 0.00011 0.00008 -1.08361 D41 1.06323 0.00004 -0.00024 0.00131 0.00108 1.06431 D42 -3.12810 0.00005 0.00001 0.00146 0.00147 -3.12663 D43 0.94503 0.00001 -0.00005 0.00050 0.00044 0.94548 D44 3.09196 0.00004 -0.00026 0.00170 0.00144 3.09340 D45 -1.09938 0.00005 -0.00002 0.00185 0.00183 -1.09755 D46 -3.07872 0.00000 0.00003 0.00006 0.00009 -3.07863 D47 -1.04125 -0.00004 0.00005 -0.00030 -0.00025 -1.04150 D48 1.08158 0.00002 0.00001 0.00023 0.00025 1.08182 D49 -0.99736 0.00000 -0.00001 -0.00011 -0.00012 -0.99748 D50 1.04010 -0.00004 0.00002 -0.00047 -0.00045 1.03965 D51 -3.12025 0.00002 -0.00003 0.00006 0.00004 -3.12021 D52 1.16688 0.00008 0.00011 0.00071 0.00082 1.16770 D53 -3.07884 0.00003 0.00014 0.00035 0.00048 -3.07836 D54 -0.95601 0.00009 0.00009 0.00089 0.00098 -0.95503 D55 2.14604 0.00000 0.00006 -0.00078 -0.00072 2.14532 D56 -0.99550 -0.00003 0.00006 -0.00078 -0.00072 -0.99622 D57 0.01629 0.00002 -0.00001 -0.00025 -0.00026 0.01603 D58 -3.12524 -0.00002 -0.00001 -0.00026 -0.00026 -3.12551 D59 -2.13233 -0.00006 -0.00009 -0.00092 -0.00101 -2.13333 D60 1.00932 -0.00010 -0.00009 -0.00092 -0.00101 1.00831 D61 -0.23322 0.00004 -0.00002 0.00330 0.00328 -0.22993 D62 1.85749 -0.00004 -0.00001 0.00192 0.00191 1.85939 D63 -2.31333 -0.00001 0.00000 0.00226 0.00226 -2.31107 D64 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00003 D65 2.10475 -0.00005 -0.00007 -0.00038 -0.00045 2.10430 D66 -2.10909 -0.00004 0.00008 -0.00064 -0.00056 -2.10965 D67 -2.10451 0.00005 0.00006 0.00023 0.00029 -2.10422 D68 0.00015 0.00000 0.00000 -0.00009 -0.00009 0.00005 D69 2.06949 0.00001 0.00015 -0.00035 -0.00020 2.06928 D70 2.10933 0.00004 -0.00009 0.00049 0.00040 2.10973 D71 -2.06920 -0.00001 -0.00016 0.00017 0.00002 -2.06918 D72 0.00014 0.00000 0.00000 -0.00009 -0.00009 0.00005 D73 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D74 3.14153 0.00004 0.00000 0.00001 0.00001 3.14154 D75 -3.14150 -0.00004 0.00000 -0.00003 -0.00003 -3.14153 D76 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D77 0.38951 -0.00005 0.00007 -0.00555 -0.00549 0.38402 D78 2.44930 -0.00016 0.00037 -0.00676 -0.00639 2.44291 D79 -1.72382 -0.00001 -0.00016 -0.00564 -0.00581 -1.72963 D80 -0.38948 0.00005 -0.00007 0.00554 0.00548 -0.38400 D81 -2.44927 0.00016 -0.00037 0.00675 0.00638 -2.44289 D82 1.72386 0.00001 0.00016 0.00563 0.00580 1.72966 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005840 0.001800 NO RMS Displacement 0.001263 0.001200 NO Predicted change in Energy=-5.028269D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657245 0.632191 0.040495 2 6 0 0.509751 1.149862 0.918125 3 6 0 0.509845 -1.439473 0.917918 4 6 0 -0.657172 -0.921749 0.040355 5 1 0 -0.560101 1.043387 -0.971945 6 1 0 -0.559966 -1.332755 -0.972156 7 1 0 0.490968 -2.532729 0.952134 8 1 0 0.490797 2.243110 0.952512 9 6 0 1.816244 -0.922769 0.245476 10 1 0 2.680795 -1.314307 0.789842 11 1 0 1.881378 -1.312994 -0.778163 12 6 0 1.816174 0.633358 0.245574 13 1 0 2.680716 1.024907 0.789944 14 1 0 1.881222 1.023717 -0.778019 15 6 0 0.405111 -0.814303 2.289588 16 1 0 0.336528 -1.422442 3.187511 17 6 0 0.405065 0.524467 2.289695 18 1 0 0.336448 1.132458 3.187715 19 8 0 -1.947139 -1.288180 0.522657 20 8 0 -1.947224 0.998419 0.522910 21 6 0 -2.564085 -0.144968 1.079166 22 1 0 -3.625120 -0.144978 0.801284 23 1 0 -2.461860 -0.145081 2.174360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549224 0.000000 3 C 2.534514 2.589335 0.000000 4 C 1.553939 2.534514 1.549221 0.000000 5 H 1.097066 2.174462 3.298630 2.212675 0.000000 6 H 2.212676 3.298612 2.174457 1.097065 2.376142 7 H 3.488007 3.682795 1.093954 2.178262 4.194691 8 H 2.178265 1.093954 3.682795 3.488008 2.499451 9 C 2.928833 2.540704 1.557511 2.481907 3.315855 10 H 3.936100 3.286641 2.178324 3.443524 4.377901 11 H 3.301295 3.290047 2.184900 2.695790 3.398662 12 C 2.481906 1.557511 2.540703 2.928807 2.701325 13 H 3.443528 2.178333 3.286675 3.936096 3.688834 14 H 2.695751 2.184891 3.290013 3.301215 2.449092 15 C 2.877388 2.397875 1.511054 2.489787 3.875596 16 H 3.887519 3.434657 2.276264 3.338072 4.917858 17 C 2.489780 1.511053 2.397877 2.877398 3.440802 18 H 3.338066 2.276264 3.434658 3.887535 4.256114 19 O 2.363077 3.483784 2.493169 1.425097 3.097404 20 O 1.425094 2.493162 3.483753 2.363077 2.039785 21 C 2.306263 3.339309 3.339279 2.306259 3.104060 22 H 3.160866 4.334446 4.334427 3.160870 3.735090 23 H 2.900718 3.476417 3.476367 2.900705 3.863726 6 7 8 9 10 6 H 0.000000 7 H 2.499458 0.000000 8 H 4.194671 4.775839 0.000000 9 C 2.701313 2.201748 3.504212 0.000000 10 H 3.688836 2.511221 4.180642 1.094114 0.000000 11 H 2.449119 2.532769 4.192234 1.097430 1.760031 12 C 3.315796 3.504212 2.201747 1.556126 2.199362 13 H 4.377852 4.180679 2.511214 2.199363 2.339214 14 H 3.398537 4.192201 2.532773 2.200130 2.926408 15 C 3.440805 2.179252 3.338097 2.486253 2.770917 16 H 4.256121 2.500699 4.295963 3.330886 3.355010 17 C 3.875594 3.338098 2.179253 2.874848 3.287794 18 H 4.917861 4.295962 2.500701 3.882078 4.151194 19 O 2.039780 2.770870 4.312577 3.791228 4.635714 20 O 3.097431 4.312541 2.770877 4.234574 5.180589 21 C 3.104070 3.879547 3.879595 4.526289 5.381433 22 H 3.735113 4.760913 4.760947 5.524701 6.413425 23 H 3.863720 3.989222 3.989305 4.756844 5.452602 11 12 13 14 15 11 H 0.000000 12 C 2.200130 0.000000 13 H 2.926377 1.094113 0.000000 14 H 2.336711 1.097431 1.760029 0.000000 15 C 3.440807 2.874859 3.287857 3.868778 0.000000 16 H 4.257359 3.882095 4.151273 4.908687 1.086647 17 C 3.868787 2.486265 2.770971 3.440808 1.338771 18 H 4.908689 3.330899 3.355066 4.257370 2.145047 19 O 4.043549 4.234573 5.180624 4.657572 2.979880 20 O 4.657640 3.791219 4.635713 4.043520 3.455515 21 C 4.957428 4.526293 5.381468 4.957390 3.275554 22 H 5.846403 5.524699 6.413450 5.846354 4.348080 23 H 5.380067 4.756864 5.452666 5.380055 2.946295 16 17 18 19 20 16 H 0.000000 17 C 2.145047 0.000000 18 H 2.554900 1.086647 0.000000 19 O 3.512066 3.455572 4.263425 0.000000 20 O 4.263353 2.979836 3.512023 2.286599 0.000000 21 C 3.806654 3.275573 3.806690 1.413244 1.413248 22 H 4.797983 4.348094 4.798012 2.049430 2.049435 23 H 3.238688 2.946329 3.238753 2.073581 2.073578 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.099955 1.799587 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 -0.440903 0.776963 -0.763249 2 6 0 0.730914 1.294670 0.107912 3 6 0 0.730888 -1.294665 0.107970 4 6 0 -0.440903 -0.776976 -0.763230 5 1 0 -0.349297 1.188051 -1.776249 6 1 0 -0.349272 -1.188091 -1.776217 7 1 0 0.712149 -2.387916 0.142401 8 1 0 0.712199 2.387923 0.142290 9 6 0 2.033602 -0.778090 -0.571683 10 1 0 2.901108 -1.169612 -0.032028 11 1 0 2.093100 -1.168423 -1.595623 12 6 0 2.033603 0.778036 -0.571744 13 1 0 2.901137 1.169601 -0.032165 14 1 0 2.093052 1.168289 -1.595719 15 6 0 0.633710 -0.669350 1.480130 16 1 0 0.570026 -1.277394 2.378478 17 6 0 0.633726 0.669421 1.480100 18 1 0 0.570065 1.277506 2.378421 19 8 0 -1.728221 -1.143299 -0.273820 20 8 0 -1.728199 1.143300 -0.273801 21 6 0 -2.342051 -0.000001 0.285948 22 1 0 -3.404595 0.000009 0.013892 23 1 0 -2.233819 -0.000007 1.380565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400933 1.1622048 1.0594420 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 674.9024909088 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: "H:\Comp_Labs_Y3\Exercises\endoproductfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000434 -0.000001 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) = -500.585707251 A.U. after 7 cycles NFock= 7 Conv=0.88D-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 0.000025987 -0.000053056 -0.000167688 2 6 0.000076667 0.000026317 -0.000001779 3 6 0.000077824 -0.000026522 -0.000000489 4 6 0.000023188 0.000052950 -0.000168315 5 1 -0.000002253 -0.000042767 0.000022249 6 1 -0.000001971 0.000042887 0.000021980 7 1 -0.000004533 0.000022623 -0.000017186 8 1 -0.000004590 -0.000022631 -0.000016980 9 6 -0.000059268 0.000033651 0.000040714 10 1 -0.000006567 -0.000023011 -0.000016777 11 1 0.000009884 -0.000025749 0.000014013 12 6 -0.000059579 -0.000033476 0.000040312 13 1 -0.000006795 0.000023126 -0.000016193 14 1 0.000010371 0.000025390 0.000014203 15 6 -0.000024752 0.000096534 0.000004683 16 1 -0.000011693 -0.000044762 -0.000011883 17 6 -0.000023226 -0.000096809 0.000004739 18 1 -0.000012103 0.000044855 -0.000011832 19 8 0.000128620 -0.000132085 0.000147058 20 8 0.000126335 0.000131584 0.000147107 21 6 -0.000417607 0.000000985 0.000186190 22 1 0.000082234 0.000000098 -0.000078599 23 1 0.000073827 -0.000000133 -0.000135524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417607 RMS 0.000083401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134456 RMS 0.000032647 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= -6.30D-06 DEPred=-5.03D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4882D-02 Trust test= 1.25D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00723 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05472 0.06535 0.06675 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08481 0.08780 0.09214 0.10140 0.10355 Eigenvalues --- 0.11746 0.12151 0.12553 0.15301 0.16000 Eigenvalues --- 0.16853 0.18523 0.21830 0.23896 0.24232 Eigenvalues --- 0.25538 0.25941 0.27245 0.28069 0.28841 Eigenvalues --- 0.29998 0.32699 0.32906 0.33018 0.33084 Eigenvalues --- 0.33196 0.33201 0.33363 0.33381 0.33871 Eigenvalues --- 0.34491 0.35558 0.35923 0.36216 0.37131 Eigenvalues --- 0.39086 0.39443 0.52167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.41358146D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39667 -0.35658 -0.06355 0.02347 Iteration 1 RMS(Cart)= 0.00121819 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R2 2.93652 -0.00006 0.00076 -0.00056 0.00020 2.93672 R3 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R4 2.69304 0.00006 -0.00030 0.00004 -0.00027 2.69277 R5 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R6 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R7 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R8 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R9 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R10 2.94327 -0.00007 -0.00004 -0.00031 -0.00036 2.94291 R11 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R12 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R13 2.69304 0.00006 -0.00031 0.00003 -0.00028 2.69277 R14 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R15 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R16 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R17 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R18 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R19 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R20 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R21 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R22 2.67064 0.00013 0.00035 0.00009 0.00044 2.67108 R23 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00013 0.00014 -0.00039 -0.00024 2.07837 A1 1.91152 0.00000 -0.00015 0.00007 -0.00007 1.91144 A2 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A3 1.98692 -0.00007 -0.00070 -0.00047 -0.00117 1.98575 A4 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A5 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A6 1.87154 0.00003 0.00003 0.00058 0.00061 1.87216 A7 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A8 1.85085 0.00002 0.00011 0.00017 0.00028 1.85113 A9 1.90045 -0.00003 -0.00030 -0.00031 -0.00061 1.89984 A10 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A11 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A12 1.88895 0.00001 0.00022 0.00014 0.00037 1.88932 A13 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A14 1.85086 0.00002 0.00010 0.00017 0.00027 1.85112 A15 1.90046 -0.00003 -0.00030 -0.00032 -0.00061 1.89985 A16 1.93854 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A17 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A18 1.88893 0.00001 0.00023 0.00015 0.00038 1.88932 A19 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A20 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A21 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A22 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A23 1.98693 -0.00007 -0.00070 -0.00047 -0.00117 1.98576 A24 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A25 1.90631 -0.00001 0.00000 -0.00008 -0.00008 1.90624 A26 1.91190 -0.00001 0.00015 -0.00026 -0.00011 1.91179 A27 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A28 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A29 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A30 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A31 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A32 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A33 1.91189 -0.00001 0.00017 -0.00026 -0.00009 1.91180 A34 1.93678 0.00002 -0.00013 0.00028 0.00015 1.93693 A35 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A36 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A37 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A38 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A39 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A40 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A41 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A42 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A43 1.89697 0.00001 0.00049 0.00059 0.00108 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 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A47 1.92989 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A48 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A49 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A50 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 D1 -3.10392 -0.00001 -0.00005 -0.00011 -0.00016 -3.10408 D2 1.08358 -0.00001 -0.00006 -0.00012 -0.00018 1.08340 D3 -0.94552 -0.00002 -0.00023 -0.00023 -0.00045 -0.94597 D4 1.03135 0.00000 -0.00065 0.00030 -0.00034 1.03100 D5 -1.06434 0.00000 -0.00066 0.00030 -0.00036 -1.06470 D6 -3.09343 -0.00001 -0.00083 0.00019 -0.00064 -3.09407 D7 -1.06090 0.00000 -0.00055 -0.00015 -0.00071 -1.06161 D8 3.12660 -0.00001 -0.00056 -0.00016 -0.00072 3.12587 D9 1.09750 -0.00002 -0.00073 -0.00027 -0.00100 1.09650 D10 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D11 -2.11987 -0.00002 -0.00070 0.00017 -0.00054 -2.12041 D12 2.13901 -0.00006 -0.00091 -0.00044 -0.00135 2.13766 D13 2.11992 0.00002 0.00069 -0.00018 0.00052 2.12044 D14 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 D15 -2.02428 -0.00004 -0.00021 -0.00061 -0.00081 -2.02510 D16 -2.13895 0.00006 0.00090 0.00042 0.00131 -2.13763 D17 2.02434 0.00004 0.00020 0.00059 0.00079 2.02513 D18 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D19 -1.85945 -0.00002 -0.00094 -0.00204 -0.00298 -1.86243 D20 0.22987 -0.00003 -0.00150 -0.00210 -0.00360 0.22627 D21 2.31101 -0.00003 -0.00111 -0.00219 -0.00330 2.30771 D22 -1.08186 0.00001 -0.00007 0.00019 0.00012 -1.08175 D23 3.07858 0.00000 0.00005 -0.00010 -0.00005 3.07853 D24 1.04145 0.00002 0.00016 0.00023 0.00039 1.04184 D25 3.12018 0.00001 -0.00003 0.00024 0.00021 3.12038 D26 0.99743 -0.00001 0.00008 -0.00005 0.00004 0.99747 D27 -1.03969 0.00002 0.00019 0.00028 0.00048 -1.03922 D28 0.95499 -0.00001 -0.00025 -0.00002 -0.00027 0.95472 D29 -1.16776 -0.00002 -0.00013 -0.00031 -0.00044 -1.16819 D30 3.07830 0.00000 -0.00002 0.00002 0.00000 3.07830 D31 0.99622 0.00002 0.00039 0.00018 0.00056 0.99678 D32 -2.14532 0.00002 0.00041 0.00074 0.00115 -2.14417 D33 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D34 -0.01604 0.00000 0.00014 0.00046 0.00060 -0.01544 D35 -1.00831 0.00001 0.00029 0.00006 0.00036 -1.00795 D36 2.13334 0.00000 0.00032 0.00063 0.00095 2.13429 D37 3.10389 0.00001 0.00006 0.00012 0.00019 3.10407 D38 -1.03138 0.00000 0.00066 -0.00029 0.00036 -1.03102 D39 1.06086 0.00000 0.00057 0.00017 0.00074 1.06160 D40 -1.08361 0.00001 0.00006 0.00013 0.00019 -1.08342 D41 1.06431 0.00000 0.00066 -0.00029 0.00037 1.06468 D42 -3.12663 0.00001 0.00057 0.00017 0.00074 -3.12589 D43 0.94548 0.00002 0.00024 0.00024 0.00048 0.94596 D44 3.09340 0.00001 0.00083 -0.00018 0.00065 3.09405 D45 -1.09755 0.00002 0.00075 0.00028 0.00103 -1.09652 D46 -3.07863 0.00000 -0.00001 0.00013 0.00012 -3.07852 D47 -1.04150 -0.00002 -0.00012 -0.00021 -0.00033 -1.04183 D48 1.08182 -0.00001 0.00010 -0.00017 -0.00007 1.08176 D49 -0.99748 0.00001 -0.00005 0.00007 0.00002 -0.99746 D50 1.03965 -0.00002 -0.00016 -0.00027 -0.00043 1.03922 D51 -3.12021 -0.00001 0.00006 -0.00023 -0.00016 -3.12038 D52 1.16770 0.00002 0.00017 0.00033 0.00050 1.16820 D53 -3.07836 0.00000 0.00006 0.00000 0.00006 -3.07830 D54 -0.95503 0.00001 0.00028 0.00004 0.00032 -0.95471 D55 2.14532 -0.00002 -0.00041 -0.00074 -0.00115 2.14417 D56 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D57 0.01603 0.00000 -0.00014 -0.00046 -0.00060 0.01543 D58 -3.12551 0.00000 -0.00011 0.00010 -0.00001 -3.12552 D59 -2.13333 0.00000 -0.00032 -0.00063 -0.00096 -2.13429 D60 1.00831 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D61 -0.22993 0.00003 0.00151 0.00212 0.00363 -0.22630 D62 1.85939 0.00002 0.00095 0.00205 0.00300 1.86240 D63 -2.31107 0.00003 0.00112 0.00220 0.00333 -2.30775 D64 0.00003 0.00000 -0.00002 -0.00001 -0.00004 0.00000 D65 2.10430 0.00000 -0.00007 0.00006 -0.00001 2.10429 D66 -2.10965 0.00000 -0.00031 0.00020 -0.00011 -2.10976 D67 -2.10422 0.00000 0.00001 -0.00009 -0.00008 -2.10430 D68 0.00005 0.00000 -0.00004 -0.00002 -0.00006 -0.00001 D69 2.06928 0.00000 -0.00028 0.00012 -0.00016 2.06913 D70 2.10973 0.00000 0.00025 -0.00023 0.00002 2.10975 D71 -2.06918 0.00000 0.00021 -0.00016 0.00004 -2.06914 D72 0.00005 0.00000 -0.00004 -0.00002 -0.00006 -0.00001 D73 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D74 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D75 -3.14153 0.00000 0.00002 0.00058 0.00060 -3.14093 D76 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D77 0.38402 -0.00007 -0.00257 -0.00364 -0.00621 0.37782 D78 2.44291 -0.00007 -0.00322 -0.00274 -0.00596 2.43695 D79 -1.72963 0.00003 -0.00243 -0.00259 -0.00501 -1.73464 D80 -0.38400 0.00007 0.00257 0.00363 0.00619 -0.37781 D81 -2.44289 0.00007 0.00322 0.00273 0.00595 -2.43693 D82 1.72966 -0.00003 0.00242 0.00258 0.00500 1.73466 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008313 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-1.518898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657126 0.632234 0.040999 2 6 0 0.510474 1.149836 0.918045 3 6 0 0.510579 -1.439451 0.917845 4 6 0 -0.657059 -0.921810 0.040871 5 1 0 -0.561087 1.043351 -0.971596 6 1 0 -0.560967 -1.332753 -0.971789 7 1 0 0.491726 -2.532746 0.951852 8 1 0 0.491529 2.243123 0.952221 9 6 0 1.816611 -0.922714 0.245151 10 1 0 2.681313 -1.314440 0.789226 11 1 0 1.881517 -1.313171 -0.778432 12 6 0 1.816549 0.633310 0.245274 13 1 0 2.681216 1.025019 0.789417 14 1 0 1.881431 1.023933 -0.778247 15 6 0 0.405462 -0.814317 2.289386 16 1 0 0.336095 -1.422590 3.187127 17 6 0 0.405409 0.524481 2.289489 18 1 0 0.335994 1.132610 3.187325 19 8 0 -1.945907 -1.288453 0.525566 20 8 0 -1.945997 0.998688 0.525781 21 6 0 -2.565243 -0.144959 1.079424 22 1 0 -3.625131 -0.144976 0.797256 23 1 0 -2.466259 -0.145055 2.174787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549326 0.000000 3 C 2.534615 2.589286 0.000000 4 C 1.554044 2.534617 1.549327 0.000000 5 H 1.097082 2.174931 3.298903 2.212726 0.000000 6 H 2.212727 3.298895 2.174928 1.097081 2.376104 7 H 3.488067 3.682784 1.093986 2.178234 4.194822 8 H 2.178233 1.093986 3.682784 3.488068 2.499705 9 C 2.928979 2.540520 1.557322 2.482090 3.316524 10 H 3.936313 3.286607 2.178131 3.443678 4.378679 11 H 3.301632 3.290014 2.184667 2.696068 3.399532 12 C 2.482096 1.557321 2.540521 2.928979 2.702232 13 H 3.443681 2.178129 3.286605 3.936311 3.689720 14 H 2.696083 2.184669 3.290019 3.301636 2.450236 15 C 2.876951 2.397811 1.510949 2.489242 3.875455 16 H 3.886762 3.434606 2.276043 3.337074 4.917396 17 C 2.489237 1.510949 2.397811 2.876957 3.440642 18 H 3.337070 2.276043 3.434606 3.886769 4.255508 19 O 2.363218 3.483260 2.492189 1.424951 3.097827 20 O 1.424952 2.492181 3.483245 2.363220 2.040124 21 C 2.307220 3.341044 3.341033 2.307219 3.104094 22 H 3.159910 4.335246 4.335240 3.159912 3.732201 23 H 2.903479 3.480960 3.480937 2.903472 3.865451 6 7 8 9 10 6 H 0.000000 7 H 2.499708 0.000000 8 H 4.194813 4.775869 0.000000 9 C 2.702212 2.201579 3.504043 0.000000 10 H 3.689700 2.510978 4.180667 1.094155 0.000000 11 H 2.450204 2.532344 4.192190 1.097448 1.759894 12 C 3.316509 3.504044 2.201579 1.556025 2.199416 13 H 4.378663 4.180663 2.510979 2.199416 2.339459 14 H 3.399521 4.192194 2.532346 2.200223 2.926563 15 C 3.440643 2.179320 3.338167 2.486360 2.771299 16 H 4.255511 2.500624 4.296094 3.331220 3.355842 17 C 3.875453 3.338167 2.179320 2.874923 3.288184 18 H 4.917396 4.296094 2.500624 3.882392 4.152042 19 O 2.040121 2.769844 4.312211 3.790638 4.634798 20 O 3.097844 4.312197 2.769838 4.234118 5.179957 21 C 3.104102 3.881090 3.881104 4.527864 5.383145 22 H 3.732216 4.761706 4.761714 5.524694 6.413964 23 H 3.865450 3.993282 3.993316 4.761430 5.457539 11 12 13 14 15 11 H 0.000000 12 C 2.200223 0.000000 13 H 2.926568 1.094155 0.000000 14 H 2.337104 1.097448 1.759894 0.000000 15 C 3.440799 2.874923 3.288179 3.868853 0.000000 16 H 4.257459 3.882393 4.152036 4.908945 1.086622 17 C 3.868850 2.486358 2.771291 3.440800 1.338798 18 H 4.908942 3.331217 3.355832 4.257458 2.145145 19 O 4.043537 4.234125 5.179965 4.657851 2.977382 20 O 4.657845 3.790638 4.634792 4.043554 3.453498 21 C 4.958832 4.527871 5.383148 4.958847 3.276758 22 H 5.845566 5.524699 6.413966 5.845578 4.349730 23 H 5.384157 4.761441 5.457547 5.384176 2.950902 16 17 18 19 20 16 H 0.000000 17 C 2.145145 0.000000 18 H 2.555200 1.086622 0.000000 19 O 3.508480 3.453526 4.260702 0.000000 20 O 4.260668 2.977356 3.508452 2.287141 0.000000 21 C 3.806904 3.276764 3.806916 1.413476 1.413476 22 H 4.799489 4.349734 4.799497 2.049670 2.049673 23 H 3.241930 2.950917 3.241957 2.073175 2.073172 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 -0.440515 0.777012 -0.763584 2 6 0 0.731218 1.294644 0.107915 3 6 0 0.731205 -1.294642 0.107961 4 6 0 -0.440518 -0.777032 -0.763564 5 1 0 -0.349218 1.188029 -1.776658 6 1 0 -0.349205 -1.188076 -1.776625 7 1 0 0.712463 -2.387933 0.142161 8 1 0 0.712482 2.387936 0.142076 9 6 0 2.034084 -0.778029 -0.570912 10 1 0 2.901316 -1.169742 -0.030870 11 1 0 2.094161 -1.168585 -1.594752 12 6 0 2.034093 0.777996 -0.570938 13 1 0 2.901326 1.169717 -0.030902 14 1 0 2.094181 1.168519 -1.594789 15 6 0 0.632564 -0.669373 1.479922 16 1 0 0.567390 -1.277558 2.378037 17 6 0 0.632572 0.669425 1.479898 18 1 0 0.567404 1.277642 2.377992 19 8 0 -1.727090 -1.143571 -0.272782 20 8 0 -1.727076 1.143570 -0.272785 21 6 0 -2.343765 0.000005 0.283871 22 1 0 -3.404967 0.000008 0.006689 23 1 0 -2.239634 0.000007 1.378758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404777 1.1623274 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 674.9088492420 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: "H:\Comp_Labs_Y3\Exercises\endoproductfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000235 -0.000001 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) = -500.585709200 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 0.000045789 -0.000166782 -0.000033036 2 6 0.000010534 0.000040948 -0.000101445 3 6 0.000010854 -0.000041023 -0.000101512 4 6 0.000045628 0.000167162 -0.000033184 5 1 0.000001588 -0.000024847 0.000026031 6 1 0.000001479 0.000025000 0.000026010 7 1 -0.000003117 0.000043204 0.000003973 8 1 -0.000002938 -0.000043235 0.000003994 9 6 0.000019482 -0.000026450 0.000028165 10 1 -0.000014961 0.000007282 -0.000019053 11 1 0.000003137 0.000002600 0.000007315 12 6 0.000019387 0.000026292 0.000028124 13 1 -0.000014850 -0.000007317 -0.000019196 14 1 0.000002949 -0.000002530 0.000007332 15 6 -0.000014519 0.000122233 0.000036811 16 1 -0.000004081 -0.000033806 0.000013981 17 6 -0.000014411 -0.000122180 0.000036969 18 1 -0.000004161 0.000033758 0.000013912 19 8 -0.000065593 -0.000093036 0.000071417 20 8 -0.000065622 0.000093029 0.000070542 21 6 0.000025708 -0.000000256 -0.000002286 22 1 0.000044776 0.000000083 -0.000008085 23 1 -0.000027057 -0.000000132 -0.000056780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167162 RMS 0.000050541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110790 RMS 0.000021315 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= -1.95D-06 DEPred=-1.52D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1555D-02 Trust test= 1.28D+00 RLast= 1.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04843 0.04894 Eigenvalues --- 0.04943 0.05013 0.05514 0.06535 0.06882 Eigenvalues --- 0.07491 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08443 0.08791 0.09270 0.10145 0.10582 Eigenvalues --- 0.11747 0.12150 0.12700 0.15075 0.16000 Eigenvalues --- 0.16847 0.18526 0.21789 0.24092 0.24231 Eigenvalues --- 0.25538 0.25927 0.27386 0.28069 0.28677 Eigenvalues --- 0.30310 0.32829 0.32906 0.33018 0.33151 Eigenvalues --- 0.33196 0.33213 0.33381 0.33386 0.33897 Eigenvalues --- 0.34224 0.35735 0.35935 0.36216 0.37029 Eigenvalues --- 0.39098 0.39553 0.52344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.57002934D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34920 -0.40225 0.04017 0.01287 0.00000 Iteration 1 RMS(Cart)= 0.00072096 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 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R2 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R3 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R4 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R12 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R13 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R14 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R15 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R16 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 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 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R20 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R21 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R22 2.67108 0.00000 0.00016 -0.00006 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 -0.00015 -0.00001 -0.00016 2.07822 A1 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A2 1.90850 0.00000 0.00014 -0.00002 0.00011 1.90862 A3 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A4 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A5 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A6 1.87216 0.00000 0.00016 -0.00003 0.00014 1.87229 A7 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A8 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A9 1.89984 -0.00002 -0.00017 -0.00015 -0.00033 1.89952 A10 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A11 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.88932 0.00001 0.00009 0.00008 0.00017 1.88949 A13 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A14 1.85112 0.00002 0.00010 0.00016 0.00026 1.85138 A15 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A16 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A17 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A18 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A19 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A20 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A21 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A22 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A23 1.98576 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A24 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A25 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A26 1.91179 0.00000 -0.00005 0.00006 0.00001 1.91180 A27 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A28 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A29 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A30 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A31 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A32 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90631 A33 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A34 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A35 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A36 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A37 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A38 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A39 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A40 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A41 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A42 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 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 1.88557 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -3.10408 0.00000 -0.00004 0.00007 0.00002 -3.10406 D2 1.08340 0.00000 -0.00006 -0.00005 -0.00011 1.08329 D3 -0.94597 -0.00002 -0.00014 -0.00015 -0.00029 -0.94626 D4 1.03100 0.00001 -0.00009 0.00016 0.00008 1.03108 D5 -1.06470 0.00001 -0.00010 0.00004 -0.00006 -1.06475 D6 -3.09407 -0.00001 -0.00018 -0.00006 -0.00023 -3.09430 D7 -1.06161 0.00002 -0.00017 0.00027 0.00011 -1.06150 D8 3.12587 0.00002 -0.00018 0.00015 -0.00003 3.12584 D9 1.09650 0.00000 -0.00026 0.00005 -0.00020 1.09630 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -2.12041 0.00000 -0.00015 0.00005 -0.00009 -2.12050 D12 2.13766 -0.00001 -0.00037 0.00001 -0.00036 2.13731 D13 2.12044 0.00000 0.00014 -0.00006 0.00008 2.12051 D14 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D15 -2.02510 -0.00001 -0.00022 -0.00005 -0.00027 -2.02537 D16 -2.13763 0.00001 0.00036 -0.00003 0.00033 -2.13730 D17 2.02513 0.00001 0.00022 0.00003 0.00025 2.02538 D18 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D19 -1.86243 -0.00002 -0.00084 -0.00090 -0.00174 -1.86417 D20 0.22627 -0.00001 -0.00098 -0.00079 -0.00178 0.22450 D21 2.30771 -0.00001 -0.00091 -0.00080 -0.00171 2.30600 D22 -1.08175 0.00002 0.00006 0.00010 0.00016 -1.08159 D23 3.07853 0.00001 -0.00003 0.00011 0.00008 3.07861 D24 1.04184 0.00001 0.00014 0.00001 0.00014 1.04198 D25 3.12038 0.00001 0.00008 -0.00002 0.00006 3.12044 D26 0.99747 0.00000 -0.00001 -0.00001 -0.00001 0.99746 D27 -1.03922 0.00000 0.00016 -0.00011 0.00005 -1.03917 D28 0.95472 0.00001 -0.00005 0.00004 0.00000 0.95471 D29 -1.16819 0.00000 -0.00013 0.00005 -0.00008 -1.16827 D30 3.07830 0.00000 0.00004 -0.00005 -0.00002 3.07828 D31 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D32 -2.14417 0.00001 0.00034 0.00014 0.00048 -2.14369 D33 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D34 -0.01544 0.00000 0.00017 -0.00003 0.00015 -0.01529 D35 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D36 2.13429 -0.00001 0.00026 -0.00001 0.00025 2.13453 D37 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D38 -1.03102 -0.00001 0.00009 -0.00016 -0.00007 -1.03108 D39 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D40 -1.08342 0.00000 0.00006 0.00006 0.00012 -1.08329 D41 1.06468 -0.00001 0.00010 -0.00003 0.00007 1.06475 D42 -3.12589 -0.00002 0.00018 -0.00014 0.00004 -3.12585 D43 0.94596 0.00002 0.00014 0.00016 0.00030 0.94626 D44 3.09405 0.00001 0.00018 0.00006 0.00024 3.09430 D45 -1.09652 0.00000 0.00026 -0.00005 0.00022 -1.09630 D46 -3.07852 -0.00001 0.00004 -0.00012 -0.00007 -3.07859 D47 -1.04183 -0.00001 -0.00013 -0.00001 -0.00013 -1.04196 D48 1.08176 -0.00002 -0.00004 -0.00011 -0.00015 1.08160 D49 -0.99746 0.00000 0.00002 0.00001 0.00002 -0.99744 D50 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03919 D51 -3.12038 -0.00001 -0.00007 0.00001 -0.00005 -3.12043 D52 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16829 D53 -3.07830 0.00000 -0.00002 0.00005 0.00003 -3.07827 D54 -0.95471 -0.00001 0.00006 -0.00005 0.00001 -0.95470 D55 2.14417 -0.00001 -0.00034 -0.00014 -0.00047 2.14370 D56 -0.99678 -0.00001 -0.00015 -0.00012 -0.00026 -0.99704 D57 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01529 D58 -3.12552 0.00000 0.00002 0.00005 0.00007 -3.12545 D59 -2.13429 0.00001 -0.00026 0.00001 -0.00025 -2.13454 D60 1.00795 0.00001 -0.00007 0.00004 -0.00004 1.00791 D61 -0.22630 0.00001 0.00099 0.00080 0.00180 -0.22451 D62 1.86240 0.00002 0.00085 0.00091 0.00176 1.86415 D63 -2.30775 0.00001 0.00092 0.00081 0.00173 -2.30602 D64 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D65 2.10429 0.00001 0.00001 0.00009 0.00010 2.10438 D66 -2.10976 0.00001 -0.00001 0.00001 0.00000 -2.10976 D67 -2.10430 -0.00001 -0.00003 -0.00009 -0.00011 -2.10441 D68 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D69 2.06913 0.00000 -0.00003 -0.00007 -0.00011 2.06902 D70 2.10975 -0.00001 -0.00001 -0.00001 -0.00002 2.10973 D71 -2.06914 0.00000 0.00001 0.00008 0.00009 -2.06906 D72 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.14093 0.00000 -0.00020 -0.00002 -0.00022 3.14071 D75 -3.14093 0.00000 0.00019 0.00002 0.00021 -3.14072 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37782 -0.00001 -0.00170 -0.00127 -0.00297 0.37485 D78 2.43695 -0.00001 -0.00161 -0.00147 -0.00308 2.43387 D79 -1.73464 -0.00003 -0.00126 -0.00186 -0.00312 -1.73777 D80 -0.37781 0.00000 0.00170 0.00127 0.00296 -0.37484 D81 -2.43693 0.00001 0.00160 0.00146 0.00307 -2.43387 D82 1.73466 0.00003 0.00126 0.00186 0.00311 1.73777 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005555 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.132137D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657132 0.632113 0.041450 2 6 0 0.510827 1.149746 0.917984 3 6 0 0.510937 -1.439364 0.917783 4 6 0 -0.657067 -0.921693 0.041328 5 1 0 -0.561608 1.043098 -0.971220 6 1 0 -0.561500 -1.332511 -0.971406 7 1 0 0.492022 -2.532616 0.951761 8 1 0 0.491817 2.242991 0.952132 9 6 0 1.816852 -0.922690 0.244940 10 1 0 2.681655 -1.314448 0.788794 11 1 0 1.881616 -1.313143 -0.778655 12 6 0 1.816790 0.633289 0.245068 13 1 0 2.681553 1.025025 0.789002 14 1 0 1.881541 1.023916 -0.778461 15 6 0 0.405774 -0.814295 2.289430 16 1 0 0.336200 -1.422756 3.187061 17 6 0 0.405715 0.524454 2.289533 18 1 0 0.336087 1.132770 3.187259 19 8 0 -1.945459 -1.288709 0.527002 20 8 0 -1.945553 0.998943 0.527194 21 6 0 -2.565776 -0.144954 1.079370 22 1 0 -3.624964 -0.144975 0.794765 23 1 0 -2.469198 -0.145042 2.174865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549318 0.000000 3 C 2.534435 2.589111 0.000000 4 C 1.553806 2.534436 1.549319 0.000000 5 H 1.097057 2.174990 3.298682 2.212412 0.000000 6 H 2.212412 3.298679 2.174988 1.097057 2.375609 7 H 3.487797 3.682565 1.093943 2.178156 4.194487 8 H 2.178154 1.093943 3.682565 3.487797 2.499746 9 C 2.929064 2.540410 1.557269 2.482284 3.316691 10 H 3.936384 3.286554 2.178133 3.443839 4.378861 11 H 3.301793 3.289905 2.184628 2.696390 3.399749 12 C 2.482288 1.557269 2.540412 2.929070 2.702605 13 H 3.443840 2.178129 3.286544 3.936383 3.690095 14 H 2.696409 2.184632 3.289916 3.301814 2.450816 15 C 2.876678 2.397782 1.511021 2.489002 3.875251 16 H 3.886395 3.434672 2.276056 3.336657 4.917092 17 C 2.488999 1.511022 2.397781 2.876678 3.440526 18 H 3.336654 2.276056 3.434671 3.886394 4.255213 19 O 2.363282 3.483141 2.491844 1.424968 3.097908 20 O 1.424970 2.491838 3.483137 2.363283 2.040220 21 C 2.307387 3.341823 3.341822 2.307385 3.103720 22 H 3.159015 4.335465 4.335465 3.159015 3.730198 23 H 2.904998 3.483787 3.483781 2.904994 3.866319 6 7 8 9 10 6 H 0.000000 7 H 2.499746 0.000000 8 H 4.194483 4.775607 0.000000 9 C 2.702593 2.201507 3.503909 0.000000 10 H 3.690079 2.510973 4.180603 1.094137 0.000000 11 H 2.450785 2.532277 4.192047 1.097449 1.759819 12 C 3.316692 3.503909 2.201508 1.555979 2.199388 13 H 4.378859 4.180592 2.510975 2.199387 2.339473 14 H 3.399768 4.192058 2.532278 2.200184 2.926502 15 C 3.440526 2.179317 3.338078 2.486530 2.771587 16 H 4.255215 2.500527 4.296141 3.331437 3.356274 17 C 3.875248 3.338077 2.179317 2.875047 3.288416 18 H 4.917089 4.296141 2.500526 3.882631 4.152493 19 O 2.040218 2.769303 4.312070 3.790582 4.634585 20 O 3.097915 4.312068 2.769296 4.234151 5.179890 21 C 3.103723 3.881668 3.881668 4.528640 5.384022 22 H 3.730203 4.761833 4.761831 5.524538 6.414137 23 H 3.866318 3.995662 3.995670 4.764407 5.460768 11 12 13 14 15 11 H 0.000000 12 C 2.200184 0.000000 13 H 2.926513 1.094137 0.000000 14 H 2.337058 1.097449 1.759819 0.000000 15 C 3.440946 2.875044 3.288396 3.868961 0.000000 16 H 4.257609 3.882627 4.152469 4.909139 1.086650 17 C 3.868957 2.486527 2.771570 3.440947 1.338749 18 H 4.909137 3.331434 3.356256 4.257606 2.145231 19 O 4.043741 4.234157 5.179889 4.658153 2.976494 20 O 4.658133 3.790584 4.634580 4.043761 3.452831 21 C 4.959458 4.528644 5.384016 4.959478 3.277556 22 H 5.844886 5.524541 6.414132 5.844908 4.350731 23 H 5.386773 4.764411 5.460761 5.386792 2.954063 16 17 18 19 20 16 H 0.000000 17 C 2.145231 0.000000 18 H 2.555527 1.086650 0.000000 19 O 3.507113 3.452839 4.259810 0.000000 20 O 4.259802 2.976481 3.507098 2.287651 0.000000 21 C 3.807441 3.277555 3.807439 1.413534 1.413533 22 H 4.800690 4.350729 4.800686 2.049527 2.049528 23 H 3.244588 2.954065 3.244591 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 -0.440414 0.776898 -0.763543 2 6 0 0.731377 1.294556 0.107848 3 6 0 0.731374 -1.294555 0.107868 4 6 0 -0.440417 -0.776908 -0.763532 5 1 0 -0.349287 1.187792 -1.776654 6 1 0 -0.349283 -1.187817 -1.776637 7 1 0 0.712560 -2.387803 0.142022 8 1 0 0.712563 2.387804 0.141985 9 6 0 2.034367 -0.777995 -0.570706 10 1 0 2.901515 -1.169744 -0.030592 11 1 0 2.094651 -1.168538 -1.594540 12 6 0 2.034372 0.777984 -0.570710 13 1 0 2.901515 1.169729 -0.030584 14 1 0 2.094678 1.168520 -1.594546 15 6 0 0.632218 -0.669364 1.479907 16 1 0 0.566531 -1.277745 2.377884 17 6 0 0.632218 0.669385 1.479896 18 1 0 0.566529 1.277781 2.377864 19 8 0 -1.726695 -1.143826 -0.272215 20 8 0 -1.726689 1.143825 -0.272219 21 6 0 -2.344550 0.000003 0.282753 22 1 0 -3.404968 0.000003 0.002768 23 1 0 -2.243197 0.000005 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406878 1.1622975 1.0592406 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 674.9066268623 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: "H:\Comp_Labs_Y3\Exercises\endoproductfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000088 -0.000001 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 0.000055417 -0.000081829 -0.000014169 2 6 -0.000002325 0.000024146 -0.000058498 3 6 -0.000002381 -0.000024174 -0.000058963 4 6 0.000056353 0.000081850 -0.000014420 5 1 0.000008435 -0.000006866 0.000005169 6 1 0.000008365 0.000006931 0.000005142 7 1 -0.000002424 0.000015215 0.000005295 8 1 -0.000002279 -0.000015217 0.000005305 9 6 0.000011663 -0.000031932 0.000010998 10 1 -0.000009849 0.000003204 -0.000003501 11 1 -0.000002960 0.000002724 0.000004461 12 6 0.000011707 0.000031745 0.000011193 13 1 -0.000009695 -0.000003239 -0.000003729 14 1 -0.000003253 -0.000002584 0.000004459 15 6 -0.000001342 0.000043869 0.000021230 16 1 -0.000001180 -0.000011005 0.000005504 17 6 -0.000001105 -0.000043645 0.000021274 18 1 -0.000001124 0.000010988 0.000005469 19 8 -0.000045457 0.000012033 0.000043941 20 8 -0.000045130 -0.000011909 0.000043236 21 6 0.000004553 -0.000000441 -0.000061371 22 1 -0.000015851 0.000000115 0.000024690 23 1 -0.000010138 0.000000021 -0.000002716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081850 RMS 0.000026864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066548 RMS 0.000011596 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= -4.03D-07 DEPred=-3.13D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.84D-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 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05010 0.05547 0.06535 0.06875 Eigenvalues --- 0.07563 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08444 0.08784 0.09667 0.10147 0.10451 Eigenvalues --- 0.11750 0.12153 0.12470 0.14616 0.16000 Eigenvalues --- 0.16845 0.18528 0.20205 0.24230 0.24780 Eigenvalues --- 0.25538 0.25810 0.27422 0.28069 0.28581 Eigenvalues --- 0.30134 0.32890 0.32906 0.33018 0.33192 Eigenvalues --- 0.33196 0.33230 0.33340 0.33381 0.33900 Eigenvalues --- 0.34492 0.35085 0.35943 0.36216 0.36341 Eigenvalues --- 0.39104 0.39349 0.51256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.18012636D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12552 -0.02688 -0.18743 0.08301 0.00578 Iteration 1 RMS(Cart)= 0.00014382 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 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R2 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R3 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R4 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R5 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R11 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R12 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R13 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R14 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R15 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R16 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R17 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R18 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R19 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R20 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R21 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 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 -0.00005 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 A1 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A2 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A3 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A4 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A5 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A6 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A9 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A13 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A14 1.85138 0.00000 0.00007 0.00000 0.00008 1.85146 A15 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A16 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A17 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A18 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A19 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A20 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A21 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A22 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A23 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A24 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A25 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A26 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A27 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A28 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A29 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A30 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A31 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A32 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A33 1.91181 0.00000 -0.00002 0.00001 -0.00002 1.91179 A34 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A35 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A36 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A37 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A38 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A39 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A40 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A41 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A42 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A43 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A45 1.88557 -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 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D2 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D3 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94631 D4 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D5 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06476 D6 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D7 -1.06150 0.00000 0.00009 0.00001 0.00010 -1.06141 D8 3.12584 0.00000 0.00005 -0.00006 -0.00001 3.12584 D9 1.09630 0.00000 0.00004 -0.00005 -0.00001 1.09629 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.12050 0.00000 0.00003 0.00000 0.00003 -2.12047 D12 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D13 2.12051 0.00000 -0.00003 0.00000 -0.00003 2.12048 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D16 -2.13730 0.00000 -0.00004 0.00010 0.00006 -2.13724 D17 2.02538 0.00000 -0.00001 0.00010 0.00009 2.02548 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.86417 -0.00001 -0.00030 -0.00014 -0.00044 -1.86461 D20 0.22450 0.00000 -0.00024 -0.00016 -0.00040 0.22409 D21 2.30600 -0.00001 -0.00029 -0.00010 -0.00039 2.30562 D22 -1.08159 0.00001 0.00005 0.00004 0.00009 -1.08150 D23 3.07861 0.00000 0.00000 0.00006 0.00006 3.07867 D24 1.04198 0.00000 0.00004 0.00002 0.00005 1.04203 D25 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D26 0.99746 0.00000 -0.00002 0.00000 -0.00002 0.99743 D27 -1.03917 0.00000 0.00001 -0.00005 -0.00003 -1.03920 D28 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D29 -1.16827 0.00000 0.00000 0.00001 0.00001 -1.16826 D30 3.07828 0.00000 0.00004 -0.00004 0.00000 3.07829 D31 0.99705 -0.00001 0.00002 -0.00001 0.00000 0.99705 D32 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D33 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12538 D34 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D35 -1.00791 -0.00001 -0.00005 0.00001 -0.00005 -1.00795 D36 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D37 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D38 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D39 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D40 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D41 1.06475 0.00000 -0.00004 0.00004 0.00001 1.06475 D42 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D43 0.94626 0.00000 0.00004 0.00000 0.00005 0.94630 D44 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D45 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D46 -3.07859 0.00000 0.00000 -0.00007 -0.00007 -3.07866 D47 -1.04196 0.00000 -0.00004 -0.00002 -0.00006 -1.04202 D48 1.08160 -0.00001 -0.00005 -0.00005 -0.00010 1.08151 D49 -0.99744 0.00000 0.00002 0.00000 0.00001 -0.99743 D50 1.03919 0.00000 -0.00002 0.00004 0.00002 1.03921 D51 -3.12043 0.00000 -0.00003 0.00002 -0.00001 -3.12044 D52 1.16829 0.00000 -0.00001 -0.00002 -0.00002 1.16827 D53 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D54 -0.95470 -0.00001 -0.00005 0.00001 -0.00005 -0.95475 D55 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D56 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D57 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D58 -3.12545 0.00001 0.00003 0.00003 0.00007 -3.12539 D59 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D60 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D61 -0.22451 0.00000 0.00025 0.00016 0.00041 -0.22410 D62 1.86415 0.00001 0.00030 0.00015 0.00045 1.86460 D63 -2.30602 0.00001 0.00029 0.00011 0.00040 -2.30562 D64 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D65 2.10438 0.00000 0.00004 -0.00003 0.00002 2.10440 D66 -2.10976 0.00000 0.00004 0.00001 0.00005 -2.10972 D67 -2.10441 0.00000 -0.00004 0.00004 0.00000 -2.10441 D68 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D69 2.06902 0.00000 -0.00001 0.00004 0.00004 2.06906 D70 2.10973 0.00000 -0.00003 0.00000 -0.00003 2.10970 D71 -2.06906 0.00000 0.00001 -0.00003 -0.00002 -2.06908 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.14071 0.00000 -0.00008 0.00006 -0.00002 3.14069 D75 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37485 -0.00001 -0.00042 -0.00027 -0.00069 0.37416 D78 2.43387 0.00001 -0.00035 -0.00008 -0.00042 2.43345 D79 -1.73777 0.00000 -0.00029 -0.00028 -0.00057 -1.73834 D80 -0.37484 0.00001 0.00042 0.00027 0.00069 -0.37415 D81 -2.43387 -0.00001 0.00034 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 0.001184 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.959645D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5493 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5538 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,20) 1.425 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5573 -DE/DX = 0.0 ! ! R7 R(2,17) 1.511 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5573 -DE/DX = 0.0 ! ! R11 R(3,15) 1.511 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,19) 1.425 -DE/DX = 0.0001 ! ! R14 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0974 -DE/DX = 0.0 ! ! R16 R(9,12) 1.556 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0866 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3387 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0866 -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(2,1,4) 109.5189 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.3557 -DE/DX = 0.0 ! ! A3 A(2,1,20) 113.7503 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.9965 -DE/DX = 0.0 ! ! A5 A(4,1,20) 104.9215 -DE/DX = 0.0 ! ! A6 A(5,1,20) 107.2744 -DE/DX = 0.0 ! ! A7 A(1,2,8) 109.7826 -DE/DX = 0.0 ! ! A8 A(1,2,12) 106.0769 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.8344 -DE/DX = 0.0 ! ! A10 A(8,2,12) 111.0691 -DE/DX = 0.0 ! ! A11 A(8,2,17) 112.5825 -DE/DX = 0.0 ! ! A12 A(12,2,17) 108.2597 -DE/DX = 0.0 ! ! A13 A(4,3,7) 109.7826 -DE/DX = 0.0 ! ! A14 A(4,3,9) 106.0765 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.8345 -DE/DX = 0.0 ! ! A16 A(7,3,9) 111.069 -DE/DX = 0.0 ! ! A17 A(7,3,15) 112.5825 -DE/DX = 0.0 ! ! A18 A(9,3,15) 108.2599 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.5187 -DE/DX = 0.0 ! ! A20 A(1,4,6) 111.9964 -DE/DX = 0.0 ! ! A21 A(1,4,19) 104.9215 -DE/DX = 0.0 ! ! A22 A(3,4,6) 109.3555 -DE/DX = 0.0 ! ! A23 A(3,4,19) 113.7507 -DE/DX = 0.0 ! ! A24 A(6,4,19) 107.2744 -DE/DX = 0.0 ! ! A25 A(3,9,10) 109.224 -DE/DX = 0.0 ! ! A26 A(3,9,11) 109.5382 -DE/DX = 0.0 ! ! A27 A(3,9,12) 109.3728 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.98 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.8462 -DE/DX = 0.0 ! ! A31 A(2,12,9) 109.3727 -DE/DX = 0.0 ! ! A32 A(2,12,13) 109.2238 -DE/DX = 0.0 ! ! A33 A(2,12,14) 109.5386 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.8462 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A37 A(3,15,16) 121.5123 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.4404 -DE/DX = 0.0 ! ! A39 A(16,15,17) 124.0472 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.4405 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.5123 -DE/DX = 0.0 ! ! A42 A(15,17,18) 124.0472 -DE/DX = 0.0 ! ! A43 A(4,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(1,20,21) 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) 110.5275 -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(4,1,2,8) -177.8495 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 62.0679 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -54.2165 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 59.0766 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -61.006 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -177.2904 -DE/DX = 0.0 ! ! D7 D(20,1,2,8) -60.8197 -DE/DX = 0.0 ! ! D8 D(20,1,2,12) 179.0977 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) 62.8133 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -121.4959 -DE/DX = 0.0 ! ! D12 D(2,1,4,19) 122.4587 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 121.4964 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0004 -DE/DX = 0.0 ! ! D15 D(5,1,4,19) -116.045 -DE/DX = 0.0 ! ! D16 D(20,1,4,3) -122.4582 -DE/DX = 0.0 ! ! D17 D(20,1,4,6) 116.0459 -DE/DX = 0.0 ! ! D18 D(20,1,4,19) 0.0005 -DE/DX = 0.0 ! ! D19 D(2,1,20,21) -106.8089 -DE/DX = 0.0 ! ! D20 D(4,1,20,21) 12.8626 -DE/DX = 0.0 ! ! D21 D(5,1,20,21) 132.1243 -DE/DX = 0.0 ! ! D22 D(1,2,12,9) -61.9705 -DE/DX = 0.0 ! ! D23 D(1,2,12,13) 176.3913 -DE/DX = 0.0 ! ! D24 D(1,2,12,14) 59.7011 -DE/DX = 0.0 ! ! D25 D(8,2,12,9) 178.7882 -DE/DX = 0.0 ! ! D26 D(8,2,12,13) 57.15 -DE/DX = 0.0 ! ! D27 D(8,2,12,14) -59.5402 -DE/DX = 0.0 ! ! D28 D(17,2,12,9) 54.701 -DE/DX = 0.0 ! ! D29 D(17,2,12,13) -66.9371 -DE/DX = 0.0 ! ! D30 D(17,2,12,14) 176.3727 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) 57.1267 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) -122.8246 -DE/DX = 0.0 ! ! D33 D(8,2,17,15) 179.0752 -DE/DX = 0.0 ! ! D34 D(8,2,17,18) -0.8761 -DE/DX = 0.0 ! ! D35 D(12,2,17,15) -57.7489 -DE/DX = 0.0 ! ! D36 D(12,2,17,18) 122.2998 -DE/DX = 0.0 ! ! D37 D(7,3,4,1) 177.8496 -DE/DX = 0.0 ! ! D38 D(7,3,4,6) -59.0768 -DE/DX = 0.0 ! ! D39 D(7,3,4,19) 60.8195 -DE/DX = 0.0 ! ! D40 D(9,3,4,1) -62.0681 -DE/DX = 0.0 ! ! D41 D(9,3,4,6) 61.0055 -DE/DX = 0.0 ! ! D42 D(9,3,4,19) -179.0981 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) 54.2164 -DE/DX = 0.0 ! ! D44 D(15,3,4,6) 177.2901 -DE/DX = 0.0 ! ! D45 D(15,3,4,19) -62.8136 -DE/DX = 0.0 ! ! D46 D(4,3,9,10) -176.3902 -DE/DX = 0.0 ! ! D47 D(4,3,9,11) -59.7001 -DE/DX = 0.0 ! ! D48 D(4,3,9,12) 61.9714 -DE/DX = 0.0 ! ! D49 D(7,3,9,10) -57.1491 -DE/DX = 0.0 ! ! D50 D(7,3,9,11) 59.541 -DE/DX = 0.0 ! ! D51 D(7,3,9,12) -178.7875 -DE/DX = 0.0 ! ! D52 D(15,3,9,10) 66.9382 -DE/DX = 0.0 ! ! D53 D(15,3,9,11) -176.3717 -DE/DX = 0.0 ! ! D54 D(15,3,9,12) -54.7002 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) 122.8247 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) -57.1264 -DE/DX = 0.0 ! ! D57 D(7,3,15,16) 0.876 -DE/DX = 0.0 ! ! D58 D(7,3,15,17) -179.0751 -DE/DX = 0.0 ! ! D59 D(9,3,15,16) -122.3 -DE/DX = 0.0 ! ! D60 D(9,3,15,17) 57.7489 -DE/DX = 0.0 ! ! D61 D(1,4,19,21) -12.8634 -DE/DX = 0.0 ! ! D62 D(3,4,19,21) 106.8082 -DE/DX = 0.0 ! ! D63 D(6,4,19,21) -132.1251 -DE/DX = 0.0 ! ! D64 D(3,9,12,2) -0.0006 -DE/DX = 0.0 ! ! D65 D(3,9,12,13) 120.5723 -DE/DX = 0.0 ! ! D66 D(3,9,12,14) -120.8804 -DE/DX = 0.0 ! ! D67 D(10,9,12,2) -120.5739 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) -0.001 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 118.5463 -DE/DX = 0.0 ! ! D70 D(11,9,12,2) 120.8789 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -118.5482 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) -0.001 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) -0.0002 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) 179.9497 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -179.9499 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D77 D(4,19,21,20) 21.4772 -DE/DX = 0.0 ! ! D78 D(4,19,21,22) 139.4507 -DE/DX = 0.0 ! ! D79 D(4,19,21,23) -99.5666 -DE/DX = 0.0 ! ! D80 D(1,20,21,19) -21.4768 -DE/DX = 0.0 ! ! D81 D(1,20,21,22) -139.4502 -DE/DX = 0.0 ! ! D82 D(1,20,21,23) 99.5669 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657132 0.632113 0.041450 2 6 0 0.510827 1.149746 0.917984 3 6 0 0.510937 -1.439364 0.917783 4 6 0 -0.657067 -0.921693 0.041328 5 1 0 -0.561608 1.043098 -0.971220 6 1 0 -0.561500 -1.332511 -0.971406 7 1 0 0.492022 -2.532616 0.951761 8 1 0 0.491817 2.242991 0.952132 9 6 0 1.816852 -0.922690 0.244940 10 1 0 2.681655 -1.314448 0.788794 11 1 0 1.881616 -1.313143 -0.778655 12 6 0 1.816790 0.633289 0.245068 13 1 0 2.681553 1.025025 0.789002 14 1 0 1.881541 1.023916 -0.778461 15 6 0 0.405774 -0.814295 2.289430 16 1 0 0.336200 -1.422756 3.187061 17 6 0 0.405715 0.524454 2.289533 18 1 0 0.336087 1.132770 3.187259 19 8 0 -1.945459 -1.288709 0.527002 20 8 0 -1.945553 0.998943 0.527194 21 6 0 -2.565776 -0.144954 1.079370 22 1 0 -3.624964 -0.144975 0.794765 23 1 0 -2.469198 -0.145042 2.174865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549318 0.000000 3 C 2.534435 2.589111 0.000000 4 C 1.553806 2.534436 1.549319 0.000000 5 H 1.097057 2.174990 3.298682 2.212412 0.000000 6 H 2.212412 3.298679 2.174988 1.097057 2.375609 7 H 3.487797 3.682565 1.093943 2.178156 4.194487 8 H 2.178154 1.093943 3.682565 3.487797 2.499746 9 C 2.929064 2.540410 1.557269 2.482284 3.316691 10 H 3.936384 3.286554 2.178133 3.443839 4.378861 11 H 3.301793 3.289905 2.184628 2.696390 3.399749 12 C 2.482288 1.557269 2.540412 2.929070 2.702605 13 H 3.443840 2.178129 3.286544 3.936383 3.690095 14 H 2.696409 2.184632 3.289916 3.301814 2.450816 15 C 2.876678 2.397782 1.511021 2.489002 3.875251 16 H 3.886395 3.434672 2.276056 3.336657 4.917092 17 C 2.488999 1.511022 2.397781 2.876678 3.440526 18 H 3.336654 2.276056 3.434671 3.886394 4.255213 19 O 2.363282 3.483141 2.491844 1.424968 3.097908 20 O 1.424970 2.491838 3.483137 2.363283 2.040220 21 C 2.307387 3.341823 3.341822 2.307385 3.103720 22 H 3.159015 4.335465 4.335465 3.159015 3.730198 23 H 2.904998 3.483787 3.483781 2.904994 3.866319 6 7 8 9 10 6 H 0.000000 7 H 2.499746 0.000000 8 H 4.194483 4.775607 0.000000 9 C 2.702593 2.201507 3.503909 0.000000 10 H 3.690079 2.510973 4.180603 1.094137 0.000000 11 H 2.450785 2.532277 4.192047 1.097449 1.759819 12 C 3.316692 3.503909 2.201508 1.555979 2.199388 13 H 4.378859 4.180592 2.510975 2.199387 2.339473 14 H 3.399768 4.192058 2.532278 2.200184 2.926502 15 C 3.440526 2.179317 3.338078 2.486530 2.771587 16 H 4.255215 2.500527 4.296141 3.331437 3.356274 17 C 3.875248 3.338077 2.179317 2.875047 3.288416 18 H 4.917089 4.296141 2.500526 3.882631 4.152493 19 O 2.040218 2.769303 4.312070 3.790582 4.634585 20 O 3.097915 4.312068 2.769296 4.234151 5.179890 21 C 3.103723 3.881668 3.881668 4.528640 5.384022 22 H 3.730203 4.761833 4.761831 5.524538 6.414137 23 H 3.866318 3.995662 3.995670 4.764407 5.460768 11 12 13 14 15 11 H 0.000000 12 C 2.200184 0.000000 13 H 2.926513 1.094137 0.000000 14 H 2.337058 1.097449 1.759819 0.000000 15 C 3.440946 2.875044 3.288396 3.868961 0.000000 16 H 4.257609 3.882627 4.152469 4.909139 1.086650 17 C 3.868957 2.486527 2.771570 3.440947 1.338749 18 H 4.909137 3.331434 3.356256 4.257606 2.145231 19 O 4.043741 4.234157 5.179889 4.658153 2.976494 20 O 4.658133 3.790584 4.634580 4.043761 3.452831 21 C 4.959458 4.528644 5.384016 4.959478 3.277556 22 H 5.844886 5.524541 6.414132 5.844908 4.350731 23 H 5.386773 4.764411 5.460761 5.386792 2.954063 16 17 18 19 20 16 H 0.000000 17 C 2.145231 0.000000 18 H 2.555527 1.086650 0.000000 19 O 3.507113 3.452839 4.259810 0.000000 20 O 4.259802 2.976481 3.507098 2.287651 0.000000 21 C 3.807441 3.277555 3.807439 1.413534 1.413533 22 H 4.800690 4.350729 4.800686 2.049527 2.049528 23 H 3.244588 2.954065 3.244591 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 -0.440414 0.776898 -0.763543 2 6 0 0.731377 1.294556 0.107848 3 6 0 0.731374 -1.294555 0.107868 4 6 0 -0.440417 -0.776908 -0.763532 5 1 0 -0.349287 1.187792 -1.776654 6 1 0 -0.349283 -1.187817 -1.776637 7 1 0 0.712560 -2.387803 0.142022 8 1 0 0.712563 2.387804 0.141985 9 6 0 2.034367 -0.777995 -0.570706 10 1 0 2.901515 -1.169744 -0.030592 11 1 0 2.094651 -1.168538 -1.594540 12 6 0 2.034372 0.777984 -0.570710 13 1 0 2.901515 1.169729 -0.030584 14 1 0 2.094678 1.168520 -1.594546 15 6 0 0.632218 -0.669364 1.479907 16 1 0 0.566531 -1.277745 2.377884 17 6 0 0.632218 0.669385 1.479896 18 1 0 0.566529 1.277781 2.377864 19 8 0 -1.726695 -1.143826 -0.272215 20 8 0 -1.726689 1.143825 -0.272219 21 6 0 -2.344550 0.000003 0.282753 22 1 0 -3.404968 0.000003 0.002768 23 1 0 -2.243197 0.000005 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406878 1.1622975 1.0592406 ********************************************************************** 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 1.95744 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 4.892630 0.343219 -0.048107 0.331143 0.365725 -0.034798 2 C 0.343219 5.082383 0.008009 -0.048107 -0.064674 0.002838 3 C -0.048107 0.008009 5.082385 0.343219 0.002838 -0.064674 4 C 0.331143 -0.048107 0.343219 4.892628 -0.034798 0.365725 5 H 0.365725 -0.064674 0.002838 -0.034798 0.627300 -0.005568 6 H -0.034798 0.002838 -0.064674 0.365725 -0.005568 0.627300 7 H 0.005480 0.000148 0.369219 -0.037270 -0.000193 -0.003932 8 H -0.037270 0.369219 0.000148 0.005480 -0.003932 -0.000193 9 C -0.016249 -0.043914 0.327552 -0.033795 0.000491 0.000160 10 H 0.000220 0.001518 -0.025572 0.003783 0.000020 -0.000230 11 H 0.001435 0.001133 -0.036319 -0.005205 -0.000441 0.006535 12 C -0.033795 0.327552 -0.043914 -0.016249 0.000160 0.000491 13 H 0.003783 -0.025572 0.001518 0.000220 -0.000230 0.000020 14 H -0.005205 -0.036318 0.001133 0.001435 0.006535 -0.000441 15 C -0.028431 -0.045470 0.360506 -0.026687 0.000872 0.005960 16 H 0.000063 0.005446 -0.042708 0.002309 0.000019 -0.000173 17 C -0.026687 0.360505 -0.045469 -0.028431 0.005960 0.000872 18 H 0.002309 -0.042708 0.005446 0.000063 -0.000173 0.000019 19 O -0.036360 0.000024 -0.049861 0.246286 0.002296 -0.041649 20 O 0.246286 -0.049862 0.000023 -0.036360 -0.041649 0.002296 21 C -0.059601 0.000408 0.000408 -0.059601 0.006308 0.006309 22 H 0.003252 -0.000444 -0.000444 0.003252 0.000260 0.000260 23 H 0.001235 0.002649 0.002649 0.001235 -0.000527 -0.000527 7 8 9 10 11 12 1 C 0.005480 -0.037270 -0.016249 0.000220 0.001435 -0.033795 2 C 0.000148 0.369219 -0.043914 0.001518 0.001133 0.327552 3 C 0.369219 0.000148 0.327552 -0.025572 -0.036319 -0.043914 4 C -0.037270 0.005480 -0.033795 0.003783 -0.005205 -0.016249 5 H -0.000193 -0.003932 0.000491 0.000020 -0.000441 0.000160 6 H -0.003932 -0.000193 0.000160 -0.000230 0.006535 0.000491 7 H 0.606830 0.000001 -0.036562 -0.002562 -0.001858 0.005288 8 H 0.000001 0.606830 0.005288 -0.000133 -0.000157 -0.036562 9 C -0.036562 0.005288 5.111681 0.367223 0.360620 0.351543 10 H -0.002562 -0.000133 0.367223 0.583397 -0.036783 -0.030269 11 H -0.001858 -0.000157 0.360620 -0.036783 0.605968 -0.032473 12 C 0.005288 -0.036562 0.351543 -0.030269 -0.032473 5.111680 13 H -0.000133 -0.002562 -0.030269 -0.009863 0.004279 0.367223 14 H -0.000157 -0.001859 -0.032473 0.004279 -0.008683 0.360620 15 C -0.036686 0.006232 -0.029883 -0.004543 0.005205 -0.030770 16 H -0.005661 -0.000137 0.003026 0.000506 -0.000170 -0.000116 17 C 0.006232 -0.036686 -0.030771 0.002201 0.000968 -0.029883 18 H -0.000137 -0.005661 -0.000116 -0.000009 0.000018 0.003026 19 O 0.000432 -0.000065 0.002811 -0.000061 0.000069 0.000215 20 O -0.000065 0.000432 0.000215 0.000001 0.000001 0.002811 21 C -0.000365 -0.000365 -0.000047 0.000002 -0.000008 -0.000047 22 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 23 H 0.000090 0.000090 -0.000086 0.000001 -0.000003 -0.000086 13 14 15 16 17 18 1 C 0.003783 -0.005205 -0.028431 0.000063 -0.026687 0.002309 2 C -0.025572 -0.036318 -0.045470 0.005446 0.360505 -0.042708 3 C 0.001518 0.001133 0.360506 -0.042708 -0.045469 0.005446 4 C 0.000220 0.001435 -0.026687 0.002309 -0.028431 0.000063 5 H -0.000230 0.006535 0.000872 0.000019 0.005960 -0.000173 6 H 0.000020 -0.000441 0.005960 -0.000173 0.000872 0.000019 7 H -0.000133 -0.000157 -0.036686 -0.005661 0.006232 -0.000137 8 H -0.002562 -0.001859 0.006232 -0.000137 -0.036686 -0.005661 9 C -0.030269 -0.032473 -0.029883 0.003026 -0.030771 -0.000116 10 H -0.009863 0.004279 -0.004543 0.000506 0.002201 -0.000009 11 H 0.004279 -0.008683 0.005205 -0.000170 0.000968 0.000018 12 C 0.367223 0.360620 -0.030770 -0.000116 -0.029883 0.003026 13 H 0.583398 -0.036783 0.002201 -0.000009 -0.004543 0.000506 14 H -0.036783 0.605967 0.000968 0.000018 0.005205 -0.000170 15 C 0.002201 0.000968 4.941696 0.367828 0.664726 -0.047095 16 H -0.000009 0.000018 0.367828 0.592201 -0.047095 -0.006758 17 C -0.004543 0.005205 0.664726 -0.047095 4.941698 0.367828 18 H 0.000506 -0.000170 -0.047095 -0.006758 0.367828 0.592201 19 O 0.000001 0.000001 0.005344 0.000132 -0.000935 -0.000027 20 O -0.000061 0.000069 -0.000935 -0.000027 0.005344 0.000132 21 C 0.000002 -0.000008 0.001171 -0.000082 0.001171 -0.000082 22 H 0.000000 0.000000 0.000368 -0.000003 0.000368 -0.000003 23 H 0.000001 -0.000003 0.001422 0.000313 0.001422 0.000313 19 20 21 22 23 1 C -0.036360 0.246286 -0.059601 0.003252 0.001235 2 C 0.000024 -0.049862 0.000408 -0.000444 0.002649 3 C -0.049861 0.000023 0.000408 -0.000444 0.002649 4 C 0.246286 -0.036360 -0.059601 0.003252 0.001235 5 H 0.002296 -0.041649 0.006308 0.000260 -0.000527 6 H -0.041649 0.002296 0.006309 0.000260 -0.000527 7 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 8 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 9 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 10 H -0.000061 0.000001 0.000002 0.000000 0.000001 11 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 12 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 13 H 0.000001 -0.000061 0.000002 0.000000 0.000001 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 C 0.005344 -0.000935 0.001171 0.000368 0.001422 16 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 17 C -0.000935 0.005344 0.001171 0.000368 0.001422 18 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 19 O 8.247638 -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 4.639604 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 0.673620 Mulliken charges: 1 1 C 0.129724 2 C -0.147983 3 C -0.147984 4 C 0.129725 5 H 0.133402 6 H 0.133402 7 H 0.131865 8 H 0.131865 9 C -0.276459 10 H 0.146875 11 H 0.135870 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C -0.113997 16 H 0.131078 17 C -0.113998 18 H 0.131078 19 O -0.508716 20 O -0.508716 21 C 0.211413 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263126 2 C -0.016118 3 C -0.016119 4 C 0.263126 9 C 0.006286 12 C 0.006286 15 C 0.017081 17 C 0.017080 19 O -0.508716 20 O -0.508716 21 C 0.476685 Electronic spatial extent (au): = 1343.1038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 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= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8157 XXY= 0.0001 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7029 YYYY= -445.6100 ZZZZ= -349.6681 XXXY= -0.0003 XXXZ= -5.4138 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 2.3190 ZZZY= -0.0001 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066268623D+02 E-N=-2.515053784580D+03 KE= 4.960199764235D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RB3LYP|6-31G(d)|C9H12O2|JIR15|06-N ov-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine||Title Card Required||0,1|C,-0.6571321528,0.632112597 7,0.0414496673|C,0.5108268102,1.1497464478,0.9179839019|C,0.510936678, -1.4393643026,0.9177833569|C,-0.657066871,-0.9216932927,0.0413275441|H ,-0.561607515,1.0430979014,-0.9712197584|H,-0.5615000094,-1.3325112461 ,-0.9714058131|H,0.4920218332,-2.532615857,0.9517607857|H,0.491816657, 2.2429910308,0.9521323086|C,1.8168523498,-0.9226900565,0.2449396336|H, 2.6816551938,-1.3144477884,0.7887939016|H,1.8816163668,-1.3131427746,- 0.7786554405|C,1.8167904963,0.6332889474,0.2450679947|H,2.6815529774,1 .0250249779,0.7890021344|H,1.8815407917,1.023915711,-0.7784613775|C,0. 4057740843,-0.8142947497,2.2894297178|H,0.3361996404,-1.4227563489,3.1 870607405|C,0.4057152631,0.5244540609,2.2895334285|H,0.3360871816,1.13 27704352,3.1872588054|O,-1.9454588195,-1.2887086142,0.5270023987|O,-1. 9455526089,0.9989427817,0.5271937099|C,-2.5657763729,-0.1449539477,1.0 793695108|H,-3.6249642642,-0.1449754113,0.7947650092|H,-2.4691978798,- 0.1450415718,2.1748648399||Version=EM64W-G09RevD.01|State=1-A|HF=-500. 5857096|RMSD=4.147e-009|RMSF=2.686e-005|Dipole=0.6590049,0.0000247,0.0 375447|Quadrupole=-0.6954861,-1.3340925,2.0295786,0.0001381,-1.4607438 ,-0.0003476|PG=C01 [X(C9H12O2)]||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 11 minutes 56.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 18:21:24 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\endoproductfinal.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6571321528,0.6321125977,0.0414496673 C,0,0.5108268102,1.1497464478,0.9179839019 C,0,0.510936678,-1.4393643026,0.9177833569 C,0,-0.657066871,-0.9216932927,0.0413275441 H,0,-0.561607515,1.0430979014,-0.9712197584 H,0,-0.5615000094,-1.3325112461,-0.9714058131 H,0,0.4920218332,-2.532615857,0.9517607857 H,0,0.491816657,2.2429910308,0.9521323086 C,0,1.8168523498,-0.9226900565,0.2449396336 H,0,2.6816551938,-1.3144477884,0.7887939016 H,0,1.8816163668,-1.3131427746,-0.7786554405 C,0,1.8167904963,0.6332889474,0.2450679947 H,0,2.6815529774,1.0250249779,0.7890021344 H,0,1.8815407917,1.023915711,-0.7784613775 C,0,0.4057740843,-0.8142947497,2.2894297178 H,0,0.3361996404,-1.4227563489,3.1870607405 C,0,0.4057152631,0.5244540609,2.2895334285 H,0,0.3360871816,1.1327704352,3.1872588054 O,0,-1.9454588195,-1.2887086142,0.5270023987 O,0,-1.9455526089,0.9989427817,0.5271937099 C,0,-2.5657763729,-0.1449539477,1.0793695108 H,0,-3.6249642642,-0.1449754113,0.7947650092 H,0,-2.4691978798,-0.1450415718,2.1748648399 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5493 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5538 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.425 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.511 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(4,19) 1.425 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0974 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.556 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0941 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0974 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0866 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3387 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0866 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(2,1,4) 109.5189 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.3557 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 113.7503 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.9965 calculate D2E/DX2 analytically ! ! A5 A(4,1,20) 104.9215 calculate D2E/DX2 analytically ! ! A6 A(5,1,20) 107.2744 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 109.7826 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 106.0769 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 108.8344 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 111.0691 calculate D2E/DX2 analytically ! ! A11 A(8,2,17) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(12,2,17) 108.2597 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 109.7826 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 106.0765 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 108.8345 calculate D2E/DX2 analytically ! ! A16 A(7,3,9) 111.069 calculate D2E/DX2 analytically ! ! A17 A(7,3,15) 112.5825 calculate D2E/DX2 analytically ! ! A18 A(9,3,15) 108.2599 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.5187 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 111.9964 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 104.9215 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 109.3555 calculate D2E/DX2 analytically ! ! A23 A(3,4,19) 113.7507 calculate D2E/DX2 analytically ! ! A24 A(6,4,19) 107.2744 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 109.224 calculate D2E/DX2 analytically ! ! A26 A(3,9,11) 109.5382 calculate D2E/DX2 analytically ! ! A27 A(3,9,12) 109.3728 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.8328 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.98 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 110.8462 calculate D2E/DX2 analytically ! ! A31 A(2,12,9) 109.3727 calculate D2E/DX2 analytically ! ! A32 A(2,12,13) 109.2238 calculate D2E/DX2 analytically ! ! A33 A(2,12,14) 109.5386 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 110.98 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 110.8462 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 106.8328 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 121.5123 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 114.4404 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 124.0472 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 114.4405 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 121.5123 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 124.0472 calculate D2E/DX2 analytically ! ! A43 A(4,19,21) 108.7575 calculate D2E/DX2 analytically ! ! A44 A(1,20,21) 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) 110.5275 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(4,1,2,8) -177.8495 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 62.0679 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -54.2165 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 59.0766 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -61.006 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -177.2904 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,8) -60.8197 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,12) 179.0977 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,17) 62.8133 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -121.4959 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,19) 122.4587 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 121.4964 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0004 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,19) -116.045 calculate D2E/DX2 analytically ! ! D16 D(20,1,4,3) -122.4582 calculate D2E/DX2 analytically ! ! D17 D(20,1,4,6) 116.0459 calculate D2E/DX2 analytically ! ! D18 D(20,1,4,19) 0.0005 calculate D2E/DX2 analytically ! ! D19 D(2,1,20,21) -106.8089 calculate D2E/DX2 analytically ! ! D20 D(4,1,20,21) 12.8626 calculate D2E/DX2 analytically ! ! D21 D(5,1,20,21) 132.1243 calculate D2E/DX2 analytically ! ! D22 D(1,2,12,9) -61.9705 calculate D2E/DX2 analytically ! ! D23 D(1,2,12,13) 176.3913 calculate D2E/DX2 analytically ! ! D24 D(1,2,12,14) 59.7011 calculate D2E/DX2 analytically ! ! D25 D(8,2,12,9) 178.7882 calculate D2E/DX2 analytically ! ! D26 D(8,2,12,13) 57.15 calculate D2E/DX2 analytically ! ! D27 D(8,2,12,14) -59.5402 calculate D2E/DX2 analytically ! ! D28 D(17,2,12,9) 54.701 calculate D2E/DX2 analytically ! ! D29 D(17,2,12,13) -66.9371 calculate D2E/DX2 analytically ! ! D30 D(17,2,12,14) 176.3727 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) 57.1267 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) -122.8246 calculate D2E/DX2 analytically ! ! D33 D(8,2,17,15) 179.0752 calculate D2E/DX2 analytically ! ! D34 D(8,2,17,18) -0.8761 calculate D2E/DX2 analytically ! ! D35 D(12,2,17,15) -57.7489 calculate D2E/DX2 analytically ! ! D36 D(12,2,17,18) 122.2998 calculate D2E/DX2 analytically ! ! D37 D(7,3,4,1) 177.8496 calculate D2E/DX2 analytically ! ! D38 D(7,3,4,6) -59.0768 calculate D2E/DX2 analytically ! ! D39 D(7,3,4,19) 60.8195 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,1) -62.0681 calculate D2E/DX2 analytically ! ! D41 D(9,3,4,6) 61.0055 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,19) -179.0981 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) 54.2164 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,6) 177.2901 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,19) -62.8136 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,10) -176.3902 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,11) -59.7001 calculate D2E/DX2 analytically ! ! D48 D(4,3,9,12) 61.9714 calculate D2E/DX2 analytically ! ! D49 D(7,3,9,10) -57.1491 calculate D2E/DX2 analytically ! ! D50 D(7,3,9,11) 59.541 calculate D2E/DX2 analytically ! ! D51 D(7,3,9,12) -178.7875 calculate D2E/DX2 analytically ! ! D52 D(15,3,9,10) 66.9382 calculate D2E/DX2 analytically ! ! D53 D(15,3,9,11) -176.3717 calculate D2E/DX2 analytically ! ! D54 D(15,3,9,12) -54.7002 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) 122.8247 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) -57.1264 calculate D2E/DX2 analytically ! ! D57 D(7,3,15,16) 0.876 calculate D2E/DX2 analytically ! ! D58 D(7,3,15,17) -179.0751 calculate D2E/DX2 analytically ! ! D59 D(9,3,15,16) -122.3 calculate D2E/DX2 analytically ! ! D60 D(9,3,15,17) 57.7489 calculate D2E/DX2 analytically ! ! D61 D(1,4,19,21) -12.8634 calculate D2E/DX2 analytically ! ! D62 D(3,4,19,21) 106.8082 calculate D2E/DX2 analytically ! ! D63 D(6,4,19,21) -132.1251 calculate D2E/DX2 analytically ! ! D64 D(3,9,12,2) -0.0006 calculate D2E/DX2 analytically ! ! D65 D(3,9,12,13) 120.5723 calculate D2E/DX2 analytically ! ! D66 D(3,9,12,14) -120.8804 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,2) -120.5739 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) -0.001 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 118.5463 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,2) 120.8789 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) -118.5482 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) -0.001 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) -0.0002 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) 179.9497 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -179.9499 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D77 D(4,19,21,20) 21.4772 calculate D2E/DX2 analytically ! ! D78 D(4,19,21,22) 139.4507 calculate D2E/DX2 analytically ! ! D79 D(4,19,21,23) -99.5666 calculate D2E/DX2 analytically ! ! D80 D(1,20,21,19) -21.4768 calculate D2E/DX2 analytically ! ! D81 D(1,20,21,22) -139.4502 calculate D2E/DX2 analytically ! ! D82 D(1,20,21,23) 99.5669 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 -0.657132 0.632113 0.041450 2 6 0 0.510827 1.149746 0.917984 3 6 0 0.510937 -1.439364 0.917783 4 6 0 -0.657067 -0.921693 0.041328 5 1 0 -0.561608 1.043098 -0.971220 6 1 0 -0.561500 -1.332511 -0.971406 7 1 0 0.492022 -2.532616 0.951761 8 1 0 0.491817 2.242991 0.952132 9 6 0 1.816852 -0.922690 0.244940 10 1 0 2.681655 -1.314448 0.788794 11 1 0 1.881616 -1.313143 -0.778655 12 6 0 1.816790 0.633289 0.245068 13 1 0 2.681553 1.025025 0.789002 14 1 0 1.881541 1.023916 -0.778461 15 6 0 0.405774 -0.814295 2.289430 16 1 0 0.336200 -1.422756 3.187061 17 6 0 0.405715 0.524454 2.289533 18 1 0 0.336087 1.132770 3.187259 19 8 0 -1.945459 -1.288709 0.527002 20 8 0 -1.945553 0.998943 0.527194 21 6 0 -2.565776 -0.144954 1.079370 22 1 0 -3.624964 -0.144975 0.794765 23 1 0 -2.469198 -0.145042 2.174865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549318 0.000000 3 C 2.534435 2.589111 0.000000 4 C 1.553806 2.534436 1.549319 0.000000 5 H 1.097057 2.174990 3.298682 2.212412 0.000000 6 H 2.212412 3.298679 2.174988 1.097057 2.375609 7 H 3.487797 3.682565 1.093943 2.178156 4.194487 8 H 2.178154 1.093943 3.682565 3.487797 2.499746 9 C 2.929064 2.540410 1.557269 2.482284 3.316691 10 H 3.936384 3.286554 2.178133 3.443839 4.378861 11 H 3.301793 3.289905 2.184628 2.696390 3.399749 12 C 2.482288 1.557269 2.540412 2.929070 2.702605 13 H 3.443840 2.178129 3.286544 3.936383 3.690095 14 H 2.696409 2.184632 3.289916 3.301814 2.450816 15 C 2.876678 2.397782 1.511021 2.489002 3.875251 16 H 3.886395 3.434672 2.276056 3.336657 4.917092 17 C 2.488999 1.511022 2.397781 2.876678 3.440526 18 H 3.336654 2.276056 3.434671 3.886394 4.255213 19 O 2.363282 3.483141 2.491844 1.424968 3.097908 20 O 1.424970 2.491838 3.483137 2.363283 2.040220 21 C 2.307387 3.341823 3.341822 2.307385 3.103720 22 H 3.159015 4.335465 4.335465 3.159015 3.730198 23 H 2.904998 3.483787 3.483781 2.904994 3.866319 6 7 8 9 10 6 H 0.000000 7 H 2.499746 0.000000 8 H 4.194483 4.775607 0.000000 9 C 2.702593 2.201507 3.503909 0.000000 10 H 3.690079 2.510973 4.180603 1.094137 0.000000 11 H 2.450785 2.532277 4.192047 1.097449 1.759819 12 C 3.316692 3.503909 2.201508 1.555979 2.199388 13 H 4.378859 4.180592 2.510975 2.199387 2.339473 14 H 3.399768 4.192058 2.532278 2.200184 2.926502 15 C 3.440526 2.179317 3.338078 2.486530 2.771587 16 H 4.255215 2.500527 4.296141 3.331437 3.356274 17 C 3.875248 3.338077 2.179317 2.875047 3.288416 18 H 4.917089 4.296141 2.500526 3.882631 4.152493 19 O 2.040218 2.769303 4.312070 3.790582 4.634585 20 O 3.097915 4.312068 2.769296 4.234151 5.179890 21 C 3.103723 3.881668 3.881668 4.528640 5.384022 22 H 3.730203 4.761833 4.761831 5.524538 6.414137 23 H 3.866318 3.995662 3.995670 4.764407 5.460768 11 12 13 14 15 11 H 0.000000 12 C 2.200184 0.000000 13 H 2.926513 1.094137 0.000000 14 H 2.337058 1.097449 1.759819 0.000000 15 C 3.440946 2.875044 3.288396 3.868961 0.000000 16 H 4.257609 3.882627 4.152469 4.909139 1.086650 17 C 3.868957 2.486527 2.771570 3.440947 1.338749 18 H 4.909137 3.331434 3.356256 4.257606 2.145231 19 O 4.043741 4.234157 5.179889 4.658153 2.976494 20 O 4.658133 3.790584 4.634580 4.043761 3.452831 21 C 4.959458 4.528644 5.384016 4.959478 3.277556 22 H 5.844886 5.524541 6.414132 5.844908 4.350731 23 H 5.386773 4.764411 5.460761 5.386792 2.954063 16 17 18 19 20 16 H 0.000000 17 C 2.145231 0.000000 18 H 2.555527 1.086650 0.000000 19 O 3.507113 3.452839 4.259810 0.000000 20 O 4.259802 2.976481 3.507098 2.287651 0.000000 21 C 3.807441 3.277555 3.807439 1.413534 1.413533 22 H 4.800690 4.350729 4.800686 2.049527 2.049528 23 H 3.244588 2.954065 3.244591 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 -0.440414 0.776898 -0.763543 2 6 0 0.731377 1.294556 0.107848 3 6 0 0.731374 -1.294555 0.107868 4 6 0 -0.440417 -0.776908 -0.763532 5 1 0 -0.349287 1.187792 -1.776654 6 1 0 -0.349283 -1.187817 -1.776637 7 1 0 0.712560 -2.387803 0.142022 8 1 0 0.712563 2.387804 0.141985 9 6 0 2.034367 -0.777995 -0.570706 10 1 0 2.901515 -1.169744 -0.030592 11 1 0 2.094651 -1.168538 -1.594540 12 6 0 2.034372 0.777984 -0.570710 13 1 0 2.901515 1.169729 -0.030584 14 1 0 2.094678 1.168520 -1.594546 15 6 0 0.632218 -0.669364 1.479907 16 1 0 0.566531 -1.277745 2.377884 17 6 0 0.632218 0.669385 1.479896 18 1 0 0.566529 1.277781 2.377864 19 8 0 -1.726695 -1.143826 -0.272215 20 8 0 -1.726689 1.143825 -0.272219 21 6 0 -2.344550 0.000003 0.282753 22 1 0 -3.404968 0.000003 0.002768 23 1 0 -2.243197 0.000005 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406878 1.1622975 1.0592406 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 674.9066268623 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: "H:\Comp_Labs_Y3\Exercises\endoproductfinal.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=0.22D-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. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.32D-13 8.00D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.57D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 403 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 1.95744 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 4.892630 0.343219 -0.048107 0.331143 0.365725 -0.034798 2 C 0.343219 5.082382 0.008009 -0.048107 -0.064674 0.002838 3 C -0.048107 0.008009 5.082384 0.343219 0.002838 -0.064674 4 C 0.331143 -0.048107 0.343219 4.892628 -0.034798 0.365725 5 H 0.365725 -0.064674 0.002838 -0.034798 0.627300 -0.005568 6 H -0.034798 0.002838 -0.064674 0.365725 -0.005568 0.627300 7 H 0.005480 0.000148 0.369219 -0.037270 -0.000193 -0.003932 8 H -0.037270 0.369219 0.000148 0.005480 -0.003932 -0.000193 9 C -0.016249 -0.043914 0.327552 -0.033795 0.000491 0.000160 10 H 0.000220 0.001518 -0.025572 0.003783 0.000020 -0.000230 11 H 0.001435 0.001133 -0.036319 -0.005205 -0.000441 0.006535 12 C -0.033795 0.327552 -0.043914 -0.016249 0.000160 0.000491 13 H 0.003783 -0.025572 0.001518 0.000220 -0.000230 0.000020 14 H -0.005205 -0.036318 0.001133 0.001435 0.006535 -0.000441 15 C -0.028431 -0.045470 0.360506 -0.026687 0.000872 0.005960 16 H 0.000063 0.005446 -0.042708 0.002309 0.000019 -0.000173 17 C -0.026687 0.360505 -0.045469 -0.028431 0.005960 0.000872 18 H 0.002309 -0.042708 0.005446 0.000063 -0.000173 0.000019 19 O -0.036360 0.000024 -0.049861 0.246286 0.002296 -0.041649 20 O 0.246286 -0.049862 0.000023 -0.036360 -0.041649 0.002296 21 C -0.059601 0.000408 0.000408 -0.059601 0.006308 0.006309 22 H 0.003252 -0.000444 -0.000444 0.003252 0.000260 0.000260 23 H 0.001235 0.002649 0.002649 0.001235 -0.000527 -0.000527 7 8 9 10 11 12 1 C 0.005480 -0.037270 -0.016249 0.000220 0.001435 -0.033795 2 C 0.000148 0.369219 -0.043914 0.001518 0.001133 0.327552 3 C 0.369219 0.000148 0.327552 -0.025572 -0.036319 -0.043914 4 C -0.037270 0.005480 -0.033795 0.003783 -0.005205 -0.016249 5 H -0.000193 -0.003932 0.000491 0.000020 -0.000441 0.000160 6 H -0.003932 -0.000193 0.000160 -0.000230 0.006535 0.000491 7 H 0.606830 0.000001 -0.036562 -0.002562 -0.001858 0.005288 8 H 0.000001 0.606830 0.005288 -0.000133 -0.000157 -0.036562 9 C -0.036562 0.005288 5.111681 0.367223 0.360620 0.351543 10 H -0.002562 -0.000133 0.367223 0.583397 -0.036783 -0.030269 11 H -0.001858 -0.000157 0.360620 -0.036783 0.605968 -0.032473 12 C 0.005288 -0.036562 0.351543 -0.030269 -0.032473 5.111680 13 H -0.000133 -0.002562 -0.030269 -0.009863 0.004279 0.367223 14 H -0.000157 -0.001859 -0.032473 0.004279 -0.008683 0.360620 15 C -0.036686 0.006232 -0.029883 -0.004543 0.005205 -0.030770 16 H -0.005661 -0.000137 0.003026 0.000506 -0.000170 -0.000116 17 C 0.006232 -0.036686 -0.030771 0.002201 0.000968 -0.029883 18 H -0.000137 -0.005661 -0.000116 -0.000009 0.000018 0.003026 19 O 0.000432 -0.000065 0.002811 -0.000061 0.000069 0.000215 20 O -0.000065 0.000432 0.000215 0.000001 0.000001 0.002811 21 C -0.000365 -0.000365 -0.000047 0.000002 -0.000008 -0.000047 22 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 23 H 0.000090 0.000090 -0.000086 0.000001 -0.000003 -0.000086 13 14 15 16 17 18 1 C 0.003783 -0.005205 -0.028431 0.000063 -0.026687 0.002309 2 C -0.025572 -0.036318 -0.045470 0.005446 0.360505 -0.042708 3 C 0.001518 0.001133 0.360506 -0.042708 -0.045469 0.005446 4 C 0.000220 0.001435 -0.026687 0.002309 -0.028431 0.000063 5 H -0.000230 0.006535 0.000872 0.000019 0.005960 -0.000173 6 H 0.000020 -0.000441 0.005960 -0.000173 0.000872 0.000019 7 H -0.000133 -0.000157 -0.036686 -0.005661 0.006232 -0.000137 8 H -0.002562 -0.001859 0.006232 -0.000137 -0.036686 -0.005661 9 C -0.030269 -0.032473 -0.029883 0.003026 -0.030771 -0.000116 10 H -0.009863 0.004279 -0.004543 0.000506 0.002201 -0.000009 11 H 0.004279 -0.008683 0.005205 -0.000170 0.000968 0.000018 12 C 0.367223 0.360620 -0.030770 -0.000116 -0.029883 0.003026 13 H 0.583397 -0.036783 0.002201 -0.000009 -0.004543 0.000506 14 H -0.036783 0.605967 0.000968 0.000018 0.005205 -0.000170 15 C 0.002201 0.000968 4.941696 0.367828 0.664726 -0.047095 16 H -0.000009 0.000018 0.367828 0.592201 -0.047095 -0.006758 17 C -0.004543 0.005205 0.664726 -0.047095 4.941698 0.367828 18 H 0.000506 -0.000170 -0.047095 -0.006758 0.367828 0.592201 19 O 0.000001 0.000001 0.005344 0.000132 -0.000935 -0.000027 20 O -0.000061 0.000069 -0.000935 -0.000027 0.005344 0.000132 21 C 0.000002 -0.000008 0.001171 -0.000082 0.001171 -0.000082 22 H 0.000000 0.000000 0.000368 -0.000003 0.000368 -0.000003 23 H 0.000001 -0.000003 0.001422 0.000313 0.001422 0.000313 19 20 21 22 23 1 C -0.036360 0.246286 -0.059601 0.003252 0.001235 2 C 0.000024 -0.049862 0.000408 -0.000444 0.002649 3 C -0.049861 0.000023 0.000408 -0.000444 0.002649 4 C 0.246286 -0.036360 -0.059601 0.003252 0.001235 5 H 0.002296 -0.041649 0.006308 0.000260 -0.000527 6 H -0.041649 0.002296 0.006309 0.000260 -0.000527 7 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 8 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 9 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 10 H -0.000061 0.000001 0.000002 0.000000 0.000001 11 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 12 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 13 H 0.000001 -0.000061 0.000002 0.000000 0.000001 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 C 0.005344 -0.000935 0.001171 0.000368 0.001422 16 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 17 C -0.000935 0.005344 0.001171 0.000368 0.001422 18 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 19 O 8.247638 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247638 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 0.673620 Mulliken charges: 1 1 C 0.129723 2 C -0.147983 3 C -0.147984 4 C 0.129724 5 H 0.133402 6 H 0.133402 7 H 0.131865 8 H 0.131865 9 C -0.276459 10 H 0.146875 11 H 0.135870 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C -0.113997 16 H 0.131078 17 C -0.113998 18 H 0.131078 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 0.263125 2 C -0.016118 3 C -0.016119 4 C 0.263126 9 C 0.006286 12 C 0.006286 15 C 0.017080 17 C 0.017080 19 O -0.508716 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C 0.434933 2 C 0.049086 3 C 0.049084 4 C 0.434935 5 H -0.070862 6 H -0.070861 7 H -0.043183 8 H -0.043183 9 C 0.091033 10 H -0.040329 11 H -0.042335 12 C 0.091033 13 H -0.040329 14 H -0.042335 15 C -0.035101 16 H 0.011831 17 C -0.035101 18 H 0.011830 19 O -0.688288 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 0.364071 2 C 0.005903 3 C 0.005901 4 C 0.364074 9 C 0.008369 12 C 0.008369 15 C -0.023271 17 C -0.023270 19 O -0.688288 20 O -0.688288 21 C 0.666430 Electronic spatial extent (au): = 1343.1038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 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= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8158 XXY= 0.0001 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7030 YYYY= -445.6100 ZZZZ= -349.6681 XXXY= -0.0003 XXXZ= -5.4138 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 2.3190 ZZZY= -0.0001 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066268623D+02 E-N=-2.515053782099D+03 KE= 4.960199755421D+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 --- -5.8833 -0.0004 0.0002 0.0007 8.7556 9.7006 Low frequencies --- 82.0108 179.8682 221.6562 Diagonal vibrational polarizability: 11.8386958 3.6652810 7.4611572 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 -- 82.0106 179.8635 221.6557 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1524 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 0.04 0.02 2 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 -0.01 0.04 3 6 -0.06 0.03 0.07 -0.03 0.00 -0.02 0.00 -0.01 -0.04 4 6 0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 0.04 -0.02 5 1 -0.18 0.10 0.05 0.00 0.02 -0.04 0.03 0.06 0.03 6 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 0.06 -0.03 7 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 -0.01 -0.01 -0.08 8 1 0.12 0.04 -0.13 -0.03 0.00 -0.02 0.01 -0.01 0.08 9 6 0.00 -0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 10 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 0.19 0.42 11 1 0.10 -0.22 0.17 0.06 0.00 0.05 0.38 -0.17 0.22 12 6 0.00 -0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 13 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 0.19 -0.42 14 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 -0.38 -0.17 -0.22 15 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 -0.03 -0.07 -0.02 16 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 -0.04 -0.09 -0.04 17 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 0.03 -0.07 0.02 18 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 0.04 -0.09 0.04 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 -- 223.0781 340.8099 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9130 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.06 0.18 0.05 -0.08 -0.01 -0.04 2 6 -0.02 0.00 0.11 0.06 0.05 0.04 -0.03 0.00 -0.07 3 6 -0.02 0.00 0.11 -0.06 0.05 -0.04 -0.03 0.00 -0.07 4 6 0.00 0.00 0.06 0.06 0.18 -0.05 -0.08 0.01 -0.04 5 1 0.14 -0.01 0.07 -0.05 0.27 0.09 -0.12 0.00 -0.04 6 1 0.14 0.01 0.07 0.05 0.27 -0.09 -0.12 0.00 -0.04 7 1 -0.02 0.00 0.12 -0.29 0.06 -0.03 -0.04 0.00 -0.08 8 1 -0.02 0.00 0.12 0.29 0.06 0.03 -0.04 0.00 -0.08 9 6 -0.09 0.00 -0.04 -0.04 -0.16 -0.04 0.09 0.00 0.13 10 1 -0.02 0.00 -0.14 -0.04 -0.26 -0.12 -0.05 0.00 0.35 11 1 -0.21 0.00 -0.05 -0.16 -0.12 -0.06 0.34 0.00 0.15 12 6 -0.09 0.00 -0.04 0.04 -0.16 0.04 0.09 0.00 0.13 13 1 -0.02 0.00 -0.14 0.04 -0.26 0.12 -0.05 0.00 0.35 14 1 -0.21 0.00 -0.04 0.16 -0.12 0.06 0.34 0.00 0.15 15 6 0.20 0.00 0.12 -0.04 0.06 -0.03 0.12 0.00 -0.07 16 1 0.44 0.00 0.14 -0.09 0.03 -0.05 0.37 0.00 -0.05 17 6 0.20 0.00 0.12 0.04 0.06 0.03 0.12 0.00 -0.07 18 1 0.44 0.00 0.14 0.09 0.03 0.05 0.37 0.00 -0.05 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 -0.19 -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 -- 408.3576 482.8098 568.3997 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 -0.08 0.07 -0.05 -0.03 0.00 0.10 -0.09 0.04 -0.08 2 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 -0.03 -0.05 -0.16 3 6 0.13 -0.05 0.05 0.15 0.02 0.01 0.03 -0.05 0.16 4 6 0.08 0.07 0.05 -0.03 0.00 0.10 0.09 0.04 0.08 5 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 -0.21 -0.03 -0.12 6 1 0.15 0.04 0.06 -0.04 0.04 0.09 0.21 -0.03 0.12 7 1 0.01 -0.05 0.04 0.22 0.01 0.01 0.06 -0.06 -0.05 8 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 -0.06 -0.06 0.05 9 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 -0.04 0.08 0.04 10 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 0.10 0.07 -0.19 11 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 -0.30 0.09 0.03 12 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 0.04 0.08 -0.04 13 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 -0.10 0.07 0.19 14 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 0.30 0.09 -0.03 15 6 0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 -0.16 0.14 16 1 0.52 0.00 0.09 -0.49 0.00 -0.03 -0.29 -0.03 0.22 17 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 -0.16 -0.14 18 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 0.29 -0.03 -0.22 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 652.8397 733.9140 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7867 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 0.19 -0.06 -0.09 0.06 0.04 -0.01 0.05 2 6 0.02 0.30 0.00 -0.15 -0.07 0.03 -0.01 0.03 0.01 3 6 0.02 -0.30 0.00 0.15 -0.07 -0.03 -0.01 -0.03 0.01 4 6 0.08 -0.05 0.19 0.06 -0.09 -0.06 0.04 0.01 0.05 5 1 0.07 -0.17 0.10 0.00 -0.05 0.08 0.02 -0.05 0.03 6 1 0.07 0.17 0.10 0.00 -0.05 -0.08 0.02 0.05 0.03 7 1 0.06 -0.30 0.04 0.13 -0.06 0.16 -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 -0.12 -0.04 0.07 0.17 -0.08 -0.08 0.07 -0.01 -0.03 10 1 -0.09 0.09 0.11 0.28 0.01 -0.19 0.09 -0.06 -0.11 11 1 0.04 0.03 0.05 0.12 0.02 -0.12 -0.03 0.01 -0.05 12 6 -0.12 0.04 0.07 -0.17 -0.08 0.08 0.07 0.01 -0.03 13 1 -0.09 -0.09 0.11 -0.28 0.01 0.19 0.09 0.06 -0.11 14 1 0.04 -0.03 0.05 -0.12 0.02 0.12 -0.03 -0.01 -0.05 15 6 0.04 -0.01 -0.23 -0.16 0.10 -0.07 -0.13 0.00 -0.03 16 1 -0.23 0.22 -0.10 -0.38 0.09 -0.10 0.66 0.03 0.05 17 6 0.04 0.01 -0.23 0.16 0.10 0.07 -0.13 0.00 -0.03 18 1 -0.23 -0.22 -0.10 0.38 0.09 0.10 0.66 -0.03 0.05 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 791.6756 812.5853 Red. masses -- 7.1268 2.1583 4.8431 Frc consts -- 2.3264 0.7970 1.8841 IR Inten -- 3.8486 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.14 -0.03 0.02 -0.08 0.15 0.03 0.20 -0.09 2 6 -0.02 -0.05 -0.02 -0.05 -0.10 -0.05 -0.06 0.04 -0.03 3 6 -0.02 0.05 -0.02 -0.05 0.10 -0.05 0.06 0.04 0.03 4 6 0.08 0.14 -0.03 0.02 0.08 0.15 -0.03 0.20 0.09 5 1 0.00 -0.01 0.02 0.11 -0.23 0.09 0.06 0.23 -0.09 6 1 0.00 0.01 0.02 0.11 0.23 0.09 -0.06 0.23 0.09 7 1 -0.13 0.05 -0.08 -0.09 0.10 -0.11 -0.20 0.05 -0.10 8 1 -0.13 -0.05 -0.08 -0.09 -0.10 -0.11 0.20 0.05 0.10 9 6 -0.06 0.00 0.02 -0.02 0.02 -0.07 0.17 -0.05 -0.05 10 1 -0.08 0.02 0.07 -0.19 0.20 0.32 0.29 0.05 -0.18 11 1 -0.01 -0.01 0.03 0.31 -0.24 0.05 0.06 0.03 -0.09 12 6 -0.06 0.00 0.02 -0.02 -0.02 -0.07 -0.17 -0.05 0.05 13 1 -0.08 -0.02 0.07 -0.19 -0.20 0.32 -0.29 0.05 0.18 14 1 -0.01 0.01 0.03 0.31 0.24 0.05 -0.06 0.03 0.09 15 6 0.08 0.00 -0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.08 16 1 -0.36 -0.03 -0.06 0.02 -0.07 -0.05 -0.18 0.04 0.13 17 6 0.08 0.00 -0.01 -0.02 0.00 -0.01 0.05 -0.04 -0.08 18 1 -0.36 0.03 -0.06 0.02 0.07 -0.05 0.18 0.04 -0.13 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 -- 834.7070 859.3932 865.8221 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1445 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 0.02 0.08 -0.03 2 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 0.11 -0.03 0.00 3 6 0.03 0.12 -0.02 0.06 0.15 -0.01 0.11 0.03 0.00 4 6 0.00 0.06 0.07 0.06 -0.01 0.16 0.02 -0.08 -0.03 5 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 -0.02 0.17 0.00 6 1 0.05 0.13 0.05 0.15 -0.23 0.26 -0.02 -0.17 0.00 7 1 0.08 0.12 -0.11 0.06 0.15 0.00 0.45 0.03 0.01 8 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 0.45 -0.03 0.01 9 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 -0.10 0.13 0.00 10 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 -0.11 0.34 0.17 11 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 0.08 -0.06 0.09 12 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 -0.10 -0.13 0.00 13 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 -0.11 -0.34 0.17 14 1 -0.37 -0.35 -0.02 0.08 -0.14 -0.05 0.08 0.06 0.09 15 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 -0.04 0.00 0.00 16 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 0.19 -0.03 -0.01 17 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 -0.04 0.00 0.00 18 1 0.04 0.02 -0.12 0.12 -0.30 0.32 0.19 0.03 -0.01 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 959.8047 971.3698 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2331 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.02 0.05 -0.02 0.00 0.00 -0.01 2 6 -0.10 0.06 -0.03 -0.02 -0.11 0.13 0.02 0.00 -0.01 3 6 0.10 0.06 0.03 -0.02 0.11 0.13 -0.02 0.00 0.01 4 6 0.00 0.00 -0.13 0.02 -0.05 -0.02 0.00 0.00 0.01 5 1 0.00 0.17 0.20 0.11 0.30 0.10 0.00 -0.02 -0.02 6 1 0.00 0.17 -0.20 0.11 -0.30 0.10 0.00 -0.02 0.02 7 1 0.26 0.06 0.03 -0.10 0.12 0.41 -0.06 0.00 0.04 8 1 -0.26 0.06 -0.03 -0.10 -0.12 0.41 0.06 0.00 -0.04 9 6 -0.04 -0.02 0.12 0.01 -0.07 -0.02 0.02 0.00 0.00 10 1 0.09 -0.10 -0.15 0.00 0.00 0.06 0.06 0.02 -0.05 11 1 -0.42 -0.12 0.13 -0.06 -0.30 0.07 -0.03 0.02 -0.01 12 6 0.04 -0.02 -0.12 0.01 0.07 -0.02 -0.02 0.00 0.00 13 1 -0.09 -0.10 0.15 0.00 0.00 0.06 -0.06 0.02 0.05 14 1 0.42 -0.12 -0.13 -0.06 0.30 0.07 0.03 0.02 0.01 15 6 -0.01 -0.02 -0.01 0.01 0.04 -0.15 -0.11 0.00 -0.03 16 1 0.08 -0.08 -0.05 0.00 0.04 -0.17 0.69 -0.04 0.00 17 6 0.01 -0.02 0.01 0.01 -0.04 -0.15 0.11 0.00 0.03 18 1 -0.08 -0.08 0.05 0.00 -0.04 -0.17 -0.69 -0.04 0.00 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 -- 997.5423 999.6207 1003.2438 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9155 1.2982 IR Inten -- 52.1181 9.9722 3.6473 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 0.00 0.22 -0.13 -0.11 0.02 -0.02 0.01 2 6 -0.05 -0.05 -0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 3 6 0.05 -0.05 0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 4 6 -0.11 0.05 0.00 0.22 0.13 -0.11 -0.02 -0.02 -0.01 5 1 0.39 0.01 0.00 0.27 -0.19 -0.13 0.13 -0.05 0.01 6 1 -0.39 0.01 0.00 0.27 0.19 -0.13 -0.13 -0.05 -0.01 7 1 0.17 -0.05 0.12 -0.17 0.00 -0.14 0.32 0.07 -0.27 8 1 -0.17 -0.05 -0.12 -0.17 0.00 -0.14 -0.32 0.07 0.27 9 6 0.00 0.01 0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 10 1 0.14 0.01 -0.14 0.01 0.11 0.01 -0.22 -0.14 0.17 11 1 -0.25 -0.02 0.08 -0.07 -0.16 0.05 0.12 -0.14 -0.01 12 6 0.00 0.01 -0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 13 1 -0.14 0.01 0.14 0.01 -0.11 0.01 0.22 -0.14 -0.17 14 1 0.25 -0.02 -0.08 -0.07 0.16 0.05 -0.12 -0.14 0.01 15 6 0.02 0.02 -0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.13 16 1 -0.08 -0.05 -0.11 0.07 -0.04 0.00 0.10 0.17 0.26 17 6 -0.02 0.02 0.06 -0.01 0.01 0.02 0.06 -0.01 -0.13 18 1 0.08 -0.05 0.11 0.07 0.04 0.00 -0.10 0.17 -0.26 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 -- 1035.0226 1050.6205 1055.8822 Red. masses -- 3.8593 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7102 7.1457 8.9824 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 -0.06 -0.11 -0.05 2 6 0.10 0.21 -0.05 0.16 0.00 0.02 -0.04 0.05 0.12 3 6 -0.10 0.21 0.05 0.16 0.00 0.02 -0.04 -0.05 0.12 4 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 -0.06 0.11 -0.05 5 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 0.01 -0.22 -0.09 6 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 0.01 0.22 -0.09 7 1 -0.26 0.22 0.16 0.14 0.00 0.06 -0.15 -0.04 0.12 8 1 0.26 0.22 -0.16 0.14 0.00 0.06 -0.15 0.04 0.12 9 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 0.04 0.15 -0.03 10 1 0.25 0.01 -0.15 0.06 0.07 0.01 0.21 0.45 -0.08 11 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 0.06 0.05 0.02 12 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 0.04 -0.15 -0.03 13 1 -0.25 0.01 0.15 0.06 -0.07 0.01 0.21 -0.45 -0.08 14 1 0.05 0.02 0.04 -0.17 0.37 0.12 0.06 -0.05 0.02 15 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 0.01 0.01 -0.05 16 1 -0.04 -0.18 0.01 0.13 0.02 0.02 -0.04 0.26 0.10 17 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 0.01 -0.01 -0.05 18 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 -0.04 -0.26 0.10 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 -- 1108.7005 1114.8395 1140.4487 Red. masses -- 6.9741 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0133 0.1833 165.7567 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 0.03 -0.19 -0.02 -0.03 -0.05 0.10 -0.05 -0.03 2 6 -0.06 -0.02 0.01 0.03 -0.01 0.11 0.03 0.00 0.00 3 6 0.06 -0.02 -0.01 -0.03 -0.01 -0.11 0.03 0.00 0.00 4 6 -0.37 0.03 0.19 0.02 -0.03 0.05 0.10 0.05 -0.03 5 1 0.23 0.23 -0.11 -0.01 -0.16 -0.09 0.00 0.22 0.08 6 1 -0.23 0.23 0.11 0.01 -0.16 0.09 0.00 -0.22 0.08 7 1 0.25 -0.02 0.03 -0.17 -0.02 -0.44 -0.23 0.00 -0.19 8 1 -0.25 -0.02 -0.03 0.17 -0.02 0.44 -0.23 0.00 -0.19 9 6 0.01 -0.02 0.00 0.05 0.00 0.11 -0.01 0.00 0.01 10 1 0.04 0.04 -0.01 0.17 -0.13 -0.18 0.07 0.14 -0.03 11 1 0.00 -0.05 0.01 -0.26 0.10 0.05 -0.03 -0.02 0.02 12 6 -0.01 -0.02 0.00 -0.05 0.00 -0.11 -0.01 0.00 0.01 13 1 -0.04 0.04 0.01 -0.17 -0.13 0.18 0.07 -0.14 -0.03 14 1 0.00 -0.05 -0.01 0.26 0.10 -0.05 -0.03 0.02 0.02 15 6 -0.03 0.00 -0.03 0.01 0.03 0.01 -0.01 0.00 0.00 16 1 0.02 0.07 0.02 -0.01 0.18 0.11 0.02 0.03 0.02 17 6 0.03 0.00 0.03 -0.01 0.03 -0.01 -0.01 0.00 0.00 18 1 -0.02 0.07 -0.02 0.01 0.18 -0.11 0.02 -0.03 0.02 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 1175.9760 1195.8858 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5714 14.4129 112.9478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 0.02 0.04 2 6 0.00 -0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 3 6 0.00 0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 4 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.02 0.04 5 1 0.05 0.15 0.07 0.02 -0.18 -0.09 0.03 0.36 0.18 6 1 0.05 -0.15 0.07 0.02 0.18 -0.09 0.03 -0.36 0.18 7 1 0.07 0.01 -0.30 0.29 0.00 0.16 -0.30 -0.01 -0.17 8 1 0.07 -0.01 -0.30 0.29 0.00 0.16 -0.30 0.01 -0.17 9 6 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.02 10 1 -0.06 -0.09 0.03 -0.16 -0.23 0.08 0.13 0.19 -0.06 11 1 -0.07 -0.13 0.04 0.04 0.03 -0.03 0.03 0.05 -0.01 12 6 0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 0.02 13 1 -0.06 0.09 0.03 -0.16 0.23 0.08 0.13 -0.19 -0.06 14 1 -0.07 0.13 0.04 0.04 -0.03 -0.03 0.03 -0.05 -0.01 15 6 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 16 1 -0.02 0.49 0.31 -0.02 0.10 0.05 0.03 -0.10 -0.05 17 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 18 1 -0.02 -0.49 0.31 -0.02 -0.10 0.05 0.03 0.10 -0.05 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 -- 1212.2296 1223.0186 1262.4161 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 2 6 0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 3 6 0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 5 1 -0.02 0.02 0.01 -0.01 -0.09 -0.03 0.10 -0.17 -0.03 6 1 -0.02 -0.02 0.01 0.01 -0.09 0.03 -0.10 -0.17 0.03 7 1 -0.21 0.04 0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 8 1 -0.21 -0.04 0.30 0.01 0.00 0.04 0.42 0.00 0.14 9 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 10 1 -0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 11 1 0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 -0.30 0.08 12 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.06 0.01 0.04 13 1 -0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 14 1 0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 -0.30 -0.08 15 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.04 0.22 0.13 0.00 0.01 0.00 0.00 0.03 0.01 17 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.04 -0.22 0.13 0.00 0.01 0.00 0.00 0.03 -0.01 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 -- 1271.8315 1284.1749 1326.5217 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 2 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 3 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 5 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 6 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 7 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 8 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 9 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 10 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 11 1 0.15 0.10 -0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 12 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 13 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 14 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 15 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 16 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 17 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 18 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 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 -- 1344.2453 1357.9294 1359.2493 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 0.05 -0.02 0.03 2 6 -0.01 -0.01 0.02 -0.03 -0.02 0.01 -0.04 -0.01 -0.10 3 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 0.04 -0.01 0.10 4 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 -0.05 -0.02 -0.03 5 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 -0.24 0.09 0.05 6 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 0.24 0.09 -0.05 7 1 -0.09 0.00 0.26 0.22 0.01 -0.13 -0.19 -0.03 -0.42 8 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 0.19 -0.03 0.42 9 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 0.04 0.04 -0.02 10 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 -0.20 -0.32 0.11 11 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 0.01 0.00 0.00 12 6 -0.06 0.07 0.03 -0.02 0.07 0.01 -0.04 0.04 0.02 13 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 0.20 -0.33 -0.11 14 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 -0.01 0.00 0.00 15 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.03 -0.02 16 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 -0.09 -0.10 17 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 0.03 0.02 18 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 -0.09 0.10 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 1377.1699 1416.8266 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.03 -0.10 0.01 0.04 0.06 0.00 2 6 0.01 -0.02 -0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 3 6 -0.01 -0.02 0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 4 6 0.05 0.00 0.02 0.03 0.10 0.01 0.04 -0.06 0.00 5 1 0.53 -0.02 0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 6 1 -0.53 -0.02 -0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 7 1 -0.01 -0.02 -0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 8 1 0.01 -0.02 0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 9 6 0.02 0.02 -0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 10 1 -0.07 -0.11 0.05 0.17 0.18 -0.09 0.03 0.07 0.01 11 1 -0.04 -0.05 0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 12 6 -0.02 0.02 0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 13 1 0.07 -0.11 -0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 14 1 0.04 -0.05 -0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 15 6 0.00 0.04 0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 16 1 0.02 -0.31 -0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 17 6 0.00 0.04 -0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 18 1 -0.02 -0.31 0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 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 -- 1429.9338 1457.1118 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 2 6 -0.01 -0.04 0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 3 6 0.01 -0.04 -0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 4 6 -0.04 0.04 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 5 1 -0.35 -0.18 -0.10 -0.21 0.08 0.01 0.04 0.01 0.01 6 1 0.35 -0.18 0.10 0.21 0.08 -0.01 -0.04 0.01 -0.01 7 1 0.00 -0.04 0.23 -0.04 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 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 10 1 -0.01 -0.07 -0.04 0.02 0.00 -0.03 0.13 -0.24 -0.41 11 1 -0.08 -0.19 0.07 0.01 -0.02 0.01 0.42 -0.24 0.13 12 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 13 1 0.01 -0.07 0.04 -0.02 0.00 0.03 -0.13 -0.24 0.41 14 1 0.08 -0.19 -0.07 -0.01 -0.02 -0.01 -0.42 -0.24 -0.13 15 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 17 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 0.03 -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 -- 1536.8575 1580.6855 1693.7267 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5877 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 5 1 0.03 0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.01 6 1 0.03 -0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.01 7 1 0.02 -0.01 0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 8 1 0.02 0.01 0.01 0.00 0.00 0.01 0.02 0.07 -0.28 9 6 0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 10 1 -0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 0.06 11 1 -0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 12 6 0.04 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 -0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 0.06 14 1 -0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 17 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 -0.41 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 -- 3017.0861 3042.4287 3046.0019 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8887 IR Inten -- 105.7851 1.1421 32.8132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 5 1 0.00 0.01 -0.04 -0.04 -0.18 0.44 -0.03 -0.19 0.47 6 1 0.00 -0.01 -0.04 0.04 -0.18 -0.44 0.03 -0.19 -0.47 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 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 0.01 -0.02 -0.03 -0.01 0.02 0.03 10 1 0.00 0.00 0.00 -0.13 0.06 -0.10 0.14 -0.06 0.10 11 1 0.00 0.00 0.00 -0.02 0.17 0.46 0.02 -0.15 -0.42 12 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.02 -0.03 13 1 0.00 0.00 0.00 0.13 0.06 0.10 -0.14 -0.06 -0.10 14 1 0.00 0.00 0.00 0.02 0.17 -0.46 -0.02 -0.15 0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 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 -- 3055.9044 3061.7871 3075.8349 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0156 102.5494 88.4845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 5 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 0.01 0.05 -0.12 6 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 0.01 -0.05 -0.12 7 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 8 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 9 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 10 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 0.02 -0.01 0.01 11 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 -0.01 -0.02 12 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 13 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 0.02 0.01 0.01 14 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 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 -- 3093.4878 3098.4031 3099.9984 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4492 68.3983 10.5904 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 -0.01 2 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 6 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 7 1 0.00 0.30 -0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 8 1 0.00 0.30 0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 9 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 10 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 0.03 -0.01 0.02 11 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 12 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 13 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 0.03 0.01 0.02 14 1 0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 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 -- 3113.2459 3185.5562 3207.7022 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5174 7.6401 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 9 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 16 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 17 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 18 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378901552.736061703.80674 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 525096.5 (Joules/Mol) 125.50108 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 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 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 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 4450.83 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= -500.418692 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 0.150373D-76 -76.822829 -176.891101 Total V=0 0.147908D+16 15.169993 34.930199 Vib (Bot) 0.372535D-90 -90.428833 -208.220083 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111674D+01 0.047951 0.110411 Vib (Bot) 3 0.891771D+00 -0.049747 -0.114546 Vib (Bot) 4 0.885551D+00 -0.052786 -0.121545 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366428D+02 1.563989 3.601218 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172356D+01 0.236427 0.544392 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180973 0.416706 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 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 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055424 -0.000081807 -0.000014138 2 6 -0.000002334 0.000024155 -0.000058506 3 6 -0.000002380 -0.000024190 -0.000059011 4 6 0.000056350 0.000081835 -0.000014398 5 1 0.000008438 -0.000006868 0.000005159 6 1 0.000008370 0.000006929 0.000005131 7 1 -0.000002422 0.000015221 0.000005301 8 1 -0.000002277 -0.000015238 0.000005307 9 6 0.000011648 -0.000031954 0.000010999 10 1 -0.000009836 0.000003201 -0.000003494 11 1 -0.000002956 0.000002724 0.000004461 12 6 0.000011687 0.000031777 0.000011204 13 1 -0.000009684 -0.000003242 -0.000003728 14 1 -0.000003248 -0.000002588 0.000004459 15 6 -0.000001341 0.000043810 0.000021228 16 1 -0.000001184 -0.000011010 0.000005520 17 6 -0.000001102 -0.000043544 0.000021250 18 1 -0.000001126 0.000010971 0.000005469 19 8 -0.000045476 0.000012064 0.000043959 20 8 -0.000045145 -0.000011945 0.000043253 21 6 0.000004594 -0.000000434 -0.000061387 22 1 -0.000015853 0.000000114 0.000024690 23 1 -0.000010147 0.000000019 -0.000002728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081835 RMS 0.000026863 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066536 RMS 0.000011596 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= 64.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014999 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 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R2 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R3 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R4 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R5 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.85542 0.00003 0.00000 0.00015 0.00015 2.85556 R12 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R13 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R14 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R15 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R16 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 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 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R20 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R21 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 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 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A2 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A3 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A4 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A5 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A6 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A7 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A10 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A13 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A14 1.85138 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A16 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A17 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A18 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A19 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A20 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A21 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A22 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A23 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A24 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A25 1.90632 0.00000 0.00000 0.00001 0.00001 1.90633 A26 1.91180 0.00000 0.00000 0.00001 0.00001 1.91181 A27 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A28 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A29 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A30 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A31 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A32 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A33 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A34 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A35 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A36 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A37 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A38 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A39 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A40 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A41 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A42 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 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 1.88557 -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 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D2 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D3 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D4 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D5 -1.06475 0.00000 0.00000 -0.00005 -0.00005 -1.06481 D6 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D7 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D8 3.12584 0.00000 0.00000 0.00000 0.00000 3.12585 D9 1.09630 0.00000 0.00000 0.00003 0.00003 1.09633 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.12050 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D12 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D13 2.12051 0.00000 0.00000 0.00000 0.00000 2.12052 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.02537 0.00000 0.00000 -0.00006 -0.00006 -2.02542 D16 -2.13730 0.00000 0.00000 0.00005 0.00005 -2.13724 D17 2.02538 0.00000 0.00000 0.00004 0.00004 2.02542 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -1.86417 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D20 0.22450 0.00000 0.00000 -0.00039 -0.00039 0.22410 D21 2.30600 -0.00001 0.00000 -0.00038 -0.00038 2.30562 D22 -1.08159 0.00001 0.00000 0.00011 0.00011 -1.08148 D23 3.07861 0.00000 0.00000 0.00010 0.00010 3.07871 D24 1.04198 0.00000 0.00000 0.00004 0.00004 1.04202 D25 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D26 0.99746 0.00000 0.00000 -0.00001 -0.00001 0.99744 D27 -1.03917 0.00000 0.00000 -0.00007 -0.00007 -1.03924 D28 0.95471 0.00001 0.00000 0.00006 0.00006 0.95477 D29 -1.16827 0.00000 0.00000 0.00005 0.00005 -1.16822 D30 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D31 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D32 -2.14369 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D33 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D34 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D35 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D36 2.13453 0.00000 0.00000 -0.00006 -0.00006 2.13448 D37 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D38 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D39 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D40 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D41 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D42 -3.12585 0.00000 0.00000 0.00001 0.00001 -3.12585 D43 0.94626 0.00000 0.00000 0.00003 0.00003 0.94628 D44 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D45 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D46 -3.07859 0.00000 0.00000 -0.00012 -0.00012 -3.07871 D47 -1.04196 0.00000 0.00000 -0.00006 -0.00006 -1.04203 D48 1.08160 -0.00001 0.00000 -0.00013 -0.00013 1.08148 D49 -0.99744 0.00000 0.00000 0.00000 0.00000 -0.99744 D50 1.03919 0.00000 0.00000 0.00005 0.00005 1.03924 D51 -3.12043 0.00000 0.00000 -0.00001 -0.00001 -3.12044 D52 1.16829 0.00000 0.00000 -0.00007 -0.00007 1.16822 D53 -3.07827 0.00000 0.00000 -0.00001 -0.00001 -3.07828 D54 -0.95470 -0.00001 0.00000 -0.00008 -0.00008 -0.95477 D55 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D56 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D57 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D58 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D59 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D60 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D61 -0.22451 0.00000 0.00000 0.00041 0.00041 -0.22410 D62 1.86415 0.00001 0.00000 0.00047 0.00047 1.86462 D63 -2.30602 0.00001 0.00000 0.00039 0.00039 -2.30562 D64 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D65 2.10438 0.00000 0.00000 0.00002 0.00002 2.10441 D66 -2.10976 0.00000 0.00000 0.00005 0.00005 -2.10971 D67 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D68 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D69 2.06902 0.00000 0.00000 0.00005 0.00005 2.06907 D70 2.10973 0.00000 0.00000 -0.00003 -0.00003 2.10971 D71 -2.06906 0.00000 0.00000 -0.00001 -0.00001 -2.06907 D72 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.14071 0.00000 0.00000 -0.00002 -0.00002 3.14070 D75 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37485 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D78 2.43387 0.00001 0.00000 -0.00037 -0.00037 2.43351 D79 -1.73777 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D80 -0.37484 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 0.001272 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-6.082154D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5493 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5538 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,20) 1.425 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5573 -DE/DX = 0.0 ! ! R7 R(2,17) 1.511 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5573 -DE/DX = 0.0 ! ! R11 R(3,15) 1.511 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(4,19) 1.425 -DE/DX = 0.0001 ! ! R14 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0974 -DE/DX = 0.0 ! ! R16 R(9,12) 1.556 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0866 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3387 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0866 -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(2,1,4) 109.5189 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.3557 -DE/DX = 0.0 ! ! A3 A(2,1,20) 113.7503 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.9965 -DE/DX = 0.0 ! ! A5 A(4,1,20) 104.9215 -DE/DX = 0.0 ! ! A6 A(5,1,20) 107.2744 -DE/DX = 0.0 ! ! A7 A(1,2,8) 109.7826 -DE/DX = 0.0 ! ! A8 A(1,2,12) 106.0769 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.8344 -DE/DX = 0.0 ! ! A10 A(8,2,12) 111.0691 -DE/DX = 0.0 ! ! A11 A(8,2,17) 112.5825 -DE/DX = 0.0 ! ! A12 A(12,2,17) 108.2597 -DE/DX = 0.0 ! ! A13 A(4,3,7) 109.7826 -DE/DX = 0.0 ! ! A14 A(4,3,9) 106.0765 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.8345 -DE/DX = 0.0 ! ! A16 A(7,3,9) 111.069 -DE/DX = 0.0 ! ! A17 A(7,3,15) 112.5825 -DE/DX = 0.0 ! ! A18 A(9,3,15) 108.2599 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.5187 -DE/DX = 0.0 ! ! A20 A(1,4,6) 111.9964 -DE/DX = 0.0 ! ! A21 A(1,4,19) 104.9215 -DE/DX = 0.0 ! ! A22 A(3,4,6) 109.3555 -DE/DX = 0.0 ! ! A23 A(3,4,19) 113.7507 -DE/DX = 0.0 ! ! A24 A(6,4,19) 107.2744 -DE/DX = 0.0 ! ! A25 A(3,9,10) 109.224 -DE/DX = 0.0 ! ! A26 A(3,9,11) 109.5382 -DE/DX = 0.0 ! ! A27 A(3,9,12) 109.3728 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.98 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.8462 -DE/DX = 0.0 ! ! A31 A(2,12,9) 109.3727 -DE/DX = 0.0 ! ! A32 A(2,12,13) 109.2238 -DE/DX = 0.0 ! ! A33 A(2,12,14) 109.5386 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.8462 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A37 A(3,15,16) 121.5123 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.4404 -DE/DX = 0.0 ! ! A39 A(16,15,17) 124.0472 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.4405 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.5123 -DE/DX = 0.0 ! ! A42 A(15,17,18) 124.0472 -DE/DX = 0.0 ! ! A43 A(4,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(1,20,21) 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) 110.5275 -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(4,1,2,8) -177.8495 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 62.0679 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -54.2165 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 59.0766 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -61.006 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -177.2904 -DE/DX = 0.0 ! ! D7 D(20,1,2,8) -60.8197 -DE/DX = 0.0 ! ! D8 D(20,1,2,12) 179.0977 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) 62.8133 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -121.4959 -DE/DX = 0.0 ! ! D12 D(2,1,4,19) 122.4587 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 121.4964 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0004 -DE/DX = 0.0 ! ! D15 D(5,1,4,19) -116.045 -DE/DX = 0.0 ! ! D16 D(20,1,4,3) -122.4582 -DE/DX = 0.0 ! ! D17 D(20,1,4,6) 116.0459 -DE/DX = 0.0 ! ! D18 D(20,1,4,19) 0.0005 -DE/DX = 0.0 ! ! D19 D(2,1,20,21) -106.8089 -DE/DX = 0.0 ! ! D20 D(4,1,20,21) 12.8626 -DE/DX = 0.0 ! ! D21 D(5,1,20,21) 132.1243 -DE/DX = 0.0 ! ! D22 D(1,2,12,9) -61.9705 -DE/DX = 0.0 ! ! D23 D(1,2,12,13) 176.3913 -DE/DX = 0.0 ! ! D24 D(1,2,12,14) 59.7011 -DE/DX = 0.0 ! ! D25 D(8,2,12,9) 178.7882 -DE/DX = 0.0 ! ! D26 D(8,2,12,13) 57.15 -DE/DX = 0.0 ! ! D27 D(8,2,12,14) -59.5402 -DE/DX = 0.0 ! ! D28 D(17,2,12,9) 54.701 -DE/DX = 0.0 ! ! D29 D(17,2,12,13) -66.9371 -DE/DX = 0.0 ! ! D30 D(17,2,12,14) 176.3727 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) 57.1267 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) -122.8246 -DE/DX = 0.0 ! ! D33 D(8,2,17,15) 179.0752 -DE/DX = 0.0 ! ! D34 D(8,2,17,18) -0.8761 -DE/DX = 0.0 ! ! D35 D(12,2,17,15) -57.7489 -DE/DX = 0.0 ! ! D36 D(12,2,17,18) 122.2998 -DE/DX = 0.0 ! ! D37 D(7,3,4,1) 177.8496 -DE/DX = 0.0 ! ! D38 D(7,3,4,6) -59.0768 -DE/DX = 0.0 ! ! D39 D(7,3,4,19) 60.8195 -DE/DX = 0.0 ! ! D40 D(9,3,4,1) -62.0681 -DE/DX = 0.0 ! ! D41 D(9,3,4,6) 61.0055 -DE/DX = 0.0 ! ! D42 D(9,3,4,19) -179.0981 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) 54.2164 -DE/DX = 0.0 ! ! D44 D(15,3,4,6) 177.2901 -DE/DX = 0.0 ! ! D45 D(15,3,4,19) -62.8136 -DE/DX = 0.0 ! ! D46 D(4,3,9,10) -176.3902 -DE/DX = 0.0 ! ! D47 D(4,3,9,11) -59.7001 -DE/DX = 0.0 ! ! D48 D(4,3,9,12) 61.9714 -DE/DX = 0.0 ! ! D49 D(7,3,9,10) -57.1491 -DE/DX = 0.0 ! ! D50 D(7,3,9,11) 59.541 -DE/DX = 0.0 ! ! D51 D(7,3,9,12) -178.7875 -DE/DX = 0.0 ! ! D52 D(15,3,9,10) 66.9382 -DE/DX = 0.0 ! ! D53 D(15,3,9,11) -176.3717 -DE/DX = 0.0 ! ! D54 D(15,3,9,12) -54.7002 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) 122.8247 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) -57.1264 -DE/DX = 0.0 ! ! D57 D(7,3,15,16) 0.876 -DE/DX = 0.0 ! ! D58 D(7,3,15,17) -179.0751 -DE/DX = 0.0 ! ! D59 D(9,3,15,16) -122.3 -DE/DX = 0.0 ! ! D60 D(9,3,15,17) 57.7489 -DE/DX = 0.0 ! ! D61 D(1,4,19,21) -12.8634 -DE/DX = 0.0 ! ! D62 D(3,4,19,21) 106.8082 -DE/DX = 0.0 ! ! D63 D(6,4,19,21) -132.1251 -DE/DX = 0.0 ! ! D64 D(3,9,12,2) -0.0006 -DE/DX = 0.0 ! ! D65 D(3,9,12,13) 120.5723 -DE/DX = 0.0 ! ! D66 D(3,9,12,14) -120.8804 -DE/DX = 0.0 ! ! D67 D(10,9,12,2) -120.5739 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) -0.001 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 118.5463 -DE/DX = 0.0 ! ! D70 D(11,9,12,2) 120.8789 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -118.5482 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) -0.001 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) -0.0002 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) 179.9497 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -179.9499 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D77 D(4,19,21,20) 21.4772 -DE/DX = 0.0 ! ! D78 D(4,19,21,22) 139.4507 -DE/DX = 0.0 ! ! D79 D(4,19,21,23) -99.5666 -DE/DX = 0.0 ! ! D80 D(1,20,21,19) -21.4768 -DE/DX = 0.0 ! ! D81 D(1,20,21,22) -139.4502 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 10 minutes 19.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 18:31:43 2017.