Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4508. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\exo_frame1b3l.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.35294 1.62539 0. H -3.13329 0.98808 -0.38387 C -2.35294 2.96742 0.00002 H -3.13328 3.60474 -0.38383 C -1.12463 3.59876 0.62948 H -1.15016 4.70555 0.61842 C -1.12464 0.99402 0.62944 H -1.15018 -0.11276 0.61835 C -1.02505 1.52429 2.08325 H -0.10629 1.12956 2.55295 H -1.87164 1.1371 2.67595 C -1.02505 3.06845 2.08327 H -1.87164 3.45563 2.67598 H -0.10629 3.46316 2.55299 C 0.086 1.51766 -0.19174 H 0.12407 1.06539 -1.20122 C 0.086 3.07514 -0.19172 H 0.12406 3.52743 -1.2012 O 1.34361 1.13866 0.40757 O 1.34362 3.45413 0.40758 C 1.96283 2.29639 0.99539 H 1.78704 2.29638 2.0804 H 3.01789 2.29638 0.68594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0782 estimate D2E/DX2 ! ! R2 R(1,3) 1.342 estimate D2E/DX2 ! ! R3 R(1,7) 1.5177 estimate D2E/DX2 ! ! R4 R(3,4) 1.0782 estimate D2E/DX2 ! ! R5 R(3,5) 1.5177 estimate D2E/DX2 ! ! R6 R(5,6) 1.1071 estimate D2E/DX2 ! ! R7 R(5,12) 1.5507 estimate D2E/DX2 ! ! R8 R(5,17) 1.5538 estimate D2E/DX2 ! ! R9 R(7,8) 1.1071 estimate D2E/DX2 ! ! R10 R(7,9) 1.5507 estimate D2E/DX2 ! ! R11 R(7,15) 1.5538 estimate D2E/DX2 ! ! R12 R(9,10) 1.1048 estimate D2E/DX2 ! ! R13 R(9,11) 1.1036 estimate D2E/DX2 ! ! R14 R(9,12) 1.5442 estimate D2E/DX2 ! ! R15 R(12,13) 1.1036 estimate D2E/DX2 ! ! R16 R(12,14) 1.1048 estimate D2E/DX2 ! ! R17 R(15,16) 1.1068 estimate D2E/DX2 ! ! R18 R(15,17) 1.5575 estimate D2E/DX2 ! ! R19 R(15,19) 1.4437 estimate D2E/DX2 ! ! R20 R(17,18) 1.1068 estimate D2E/DX2 ! ! R21 R(17,20) 1.4437 estimate D2E/DX2 ! ! R22 R(19,21) 1.4385 estimate D2E/DX2 ! ! R23 R(20,21) 1.4385 estimate D2E/DX2 ! ! R24 R(21,22) 1.0992 estimate D2E/DX2 ! ! R25 R(21,23) 1.0995 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.2353 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.1771 estimate D2E/DX2 ! ! A3 A(3,1,7) 114.5811 estimate D2E/DX2 ! ! A4 A(1,3,4) 126.2354 estimate D2E/DX2 ! ! A5 A(1,3,5) 114.581 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.177 estimate D2E/DX2 ! ! A7 A(3,5,6) 113.1432 estimate D2E/DX2 ! ! A8 A(3,5,12) 107.3694 estimate D2E/DX2 ! ! A9 A(3,5,17) 105.7351 estimate D2E/DX2 ! ! A10 A(6,5,12) 110.654 estimate D2E/DX2 ! ! A11 A(6,5,17) 110.4622 estimate D2E/DX2 ! ! A12 A(12,5,17) 109.2816 estimate D2E/DX2 ! ! A13 A(1,7,8) 113.1431 estimate D2E/DX2 ! ! A14 A(1,7,9) 107.3694 estimate D2E/DX2 ! ! A15 A(1,7,15) 105.7354 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.654 estimate D2E/DX2 ! ! A17 A(8,7,15) 110.4623 estimate D2E/DX2 ! ! A18 A(9,7,15) 109.2813 estimate D2E/DX2 ! ! A19 A(7,9,10) 109.2578 estimate D2E/DX2 ! ! A20 A(7,9,11) 109.5279 estimate D2E/DX2 ! ! A21 A(7,9,12) 109.9969 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5149 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.9335 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.5386 estimate D2E/DX2 ! ! A25 A(5,12,9) 109.997 estimate D2E/DX2 ! ! A26 A(5,12,13) 109.5279 estimate D2E/DX2 ! ! A27 A(5,12,14) 109.2578 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.5387 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.9335 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.5148 estimate D2E/DX2 ! ! A31 A(7,15,16) 111.7848 estimate D2E/DX2 ! ! A32 A(7,15,17) 109.6948 estimate D2E/DX2 ! ! A33 A(7,15,19) 111.7678 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.119 estimate D2E/DX2 ! ! A35 A(16,15,19) 103.9674 estimate D2E/DX2 ! ! A36 A(17,15,19) 105.2192 estimate D2E/DX2 ! ! A37 A(5,17,15) 109.6949 estimate D2E/DX2 ! ! A38 A(5,17,18) 111.7845 estimate D2E/DX2 ! ! A39 A(5,17,20) 111.7685 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.119 estimate D2E/DX2 ! ! A41 A(15,17,20) 105.219 estimate D2E/DX2 ! ! A42 A(18,17,20) 103.9671 estimate D2E/DX2 ! ! A43 A(15,19,21) 109.4699 estimate D2E/DX2 ! ! A44 A(17,20,21) 109.47 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.185 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5437 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3404 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.5441 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3403 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5494 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0001 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.0599 estimate D2E/DX2 ! ! D3 D(7,1,3,4) -179.06 estimate D2E/DX2 ! ! D4 D(7,1,3,5) -0.0002 estimate D2E/DX2 ! ! D5 D(2,1,7,8) 0.7677 estimate D2E/DX2 ! ! D6 D(2,1,7,9) -121.6181 estimate D2E/DX2 ! ! D7 D(2,1,7,15) 121.793 estimate D2E/DX2 ! ! D8 D(3,1,7,8) 179.8994 estimate D2E/DX2 ! ! D9 D(3,1,7,9) 57.5136 estimate D2E/DX2 ! ! D10 D(3,1,7,15) -59.0753 estimate D2E/DX2 ! ! D11 D(1,3,5,6) -179.8992 estimate D2E/DX2 ! ! D12 D(1,3,5,12) -57.5134 estimate D2E/DX2 ! ! D13 D(1,3,5,17) 59.0757 estimate D2E/DX2 ! ! D14 D(4,3,5,6) -0.7678 estimate D2E/DX2 ! ! D15 D(4,3,5,12) 121.618 estimate D2E/DX2 ! ! D16 D(4,3,5,17) -121.7929 estimate D2E/DX2 ! ! D17 D(3,5,12,9) 54.7149 estimate D2E/DX2 ! ! D18 D(3,5,12,13) -66.9669 estimate D2E/DX2 ! ! D19 D(3,5,12,14) 176.7122 estimate D2E/DX2 ! ! D20 D(6,5,12,9) 178.6327 estimate D2E/DX2 ! ! D21 D(6,5,12,13) 56.9509 estimate D2E/DX2 ! ! D22 D(6,5,12,14) -59.37 estimate D2E/DX2 ! ! D23 D(17,5,12,9) -59.5189 estimate D2E/DX2 ! ! D24 D(17,5,12,13) 178.7994 estimate D2E/DX2 ! ! D25 D(17,5,12,14) 62.4785 estimate D2E/DX2 ! ! D26 D(3,5,17,15) -55.9527 estimate D2E/DX2 ! ! D27 D(3,5,17,18) 71.6701 estimate D2E/DX2 ! ! D28 D(3,5,17,20) -172.259 estimate D2E/DX2 ! ! D29 D(6,5,17,15) -178.7019 estimate D2E/DX2 ! ! D30 D(6,5,17,18) -51.0791 estimate D2E/DX2 ! ! D31 D(6,5,17,20) 64.9918 estimate D2E/DX2 ! ! D32 D(12,5,17,15) 59.3342 estimate D2E/DX2 ! ! D33 D(12,5,17,18) -173.043 estimate D2E/DX2 ! ! D34 D(12,5,17,20) -56.9721 estimate D2E/DX2 ! ! D35 D(1,7,9,10) -176.7119 estimate D2E/DX2 ! ! D36 D(1,7,9,11) 66.9671 estimate D2E/DX2 ! ! D37 D(1,7,9,12) -54.7146 estimate D2E/DX2 ! ! D38 D(8,7,9,10) 59.3703 estimate D2E/DX2 ! ! D39 D(8,7,9,11) -56.9507 estimate D2E/DX2 ! ! D40 D(8,7,9,12) -178.6323 estimate D2E/DX2 ! ! D41 D(15,7,9,10) -62.478 estimate D2E/DX2 ! ! D42 D(15,7,9,11) -178.799 estimate D2E/DX2 ! ! D43 D(15,7,9,12) 59.5193 estimate D2E/DX2 ! ! D44 D(1,7,15,16) -71.6709 estimate D2E/DX2 ! ! D45 D(1,7,15,17) 55.952 estimate D2E/DX2 ! ! D46 D(1,7,15,19) 172.2582 estimate D2E/DX2 ! ! D47 D(8,7,15,16) 51.0784 estimate D2E/DX2 ! ! D48 D(8,7,15,17) 178.7013 estimate D2E/DX2 ! ! D49 D(8,7,15,19) -64.9926 estimate D2E/DX2 ! ! D50 D(9,7,15,16) 173.0422 estimate D2E/DX2 ! ! D51 D(9,7,15,17) -59.3349 estimate D2E/DX2 ! ! D52 D(9,7,15,19) 56.9713 estimate D2E/DX2 ! ! D53 D(7,9,12,5) -0.0002 estimate D2E/DX2 ! ! D54 D(7,9,12,13) 121.0772 estimate D2E/DX2 ! ! D55 D(7,9,12,14) -120.9969 estimate D2E/DX2 ! ! D56 D(10,9,12,5) 120.9965 estimate D2E/DX2 ! ! D57 D(10,9,12,13) -117.926 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -0.0002 estimate D2E/DX2 ! ! D59 D(11,9,12,5) -121.0776 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -0.0002 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 117.9257 estimate D2E/DX2 ! ! D62 D(7,15,17,5) 0.0004 estimate D2E/DX2 ! ! D63 D(7,15,17,18) -126.3087 estimate D2E/DX2 ! ! D64 D(7,15,17,20) 120.3714 estimate D2E/DX2 ! ! D65 D(16,15,17,5) 126.3098 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0007 estimate D2E/DX2 ! ! D67 D(16,15,17,20) -113.3192 estimate D2E/DX2 ! ! D68 D(19,15,17,5) -120.3698 estimate D2E/DX2 ! ! D69 D(19,15,17,18) 113.3211 estimate D2E/DX2 ! ! D70 D(19,15,17,20) 0.0011 estimate D2E/DX2 ! ! D71 D(7,15,19,21) -107.7586 estimate D2E/DX2 ! ! D72 D(16,15,19,21) 131.5036 estimate D2E/DX2 ! ! D73 D(17,15,19,21) 11.235 estimate D2E/DX2 ! ! D74 D(5,17,20,21) 107.757 estimate D2E/DX2 ! ! D75 D(15,17,20,21) -11.2369 estimate D2E/DX2 ! ! D76 D(18,17,20,21) -131.5053 estimate D2E/DX2 ! ! D77 D(15,19,21,20) -18.4679 estimate D2E/DX2 ! ! D78 D(15,19,21,22) 100.306 estimate D2E/DX2 ! ! D79 D(15,19,21,23) -133.5168 estimate D2E/DX2 ! ! D80 D(17,20,21,19) 18.4687 estimate D2E/DX2 ! ! D81 D(17,20,21,22) -100.305 estimate D2E/DX2 ! ! D82 D(17,20,21,23) 133.5177 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 -2.352941 1.625387 0.000000 2 1 0 -3.133289 0.988084 -0.383867 3 6 0 -2.352937 2.967424 0.000017 4 1 0 -3.133281 3.604743 -0.383832 5 6 0 -1.124628 3.598764 0.629477 6 1 0 -1.150164 4.705550 0.618416 7 6 0 -1.124635 0.994022 0.629439 8 1 0 -1.150179 -0.112763 0.618345 9 6 0 -1.025048 1.524294 2.083250 10 1 0 -0.106287 1.129564 2.552954 11 1 0 -1.871644 1.137100 2.675951 12 6 0 -1.025047 3.068450 2.083272 13 1 0 -1.871643 3.455629 2.675981 14 1 0 -0.106287 3.463165 2.552991 15 6 0 0.085999 1.517664 -0.191741 16 1 0 0.124072 1.065392 -1.201222 17 6 0 0.085999 3.075139 -0.191723 18 1 0 0.124060 3.527435 -1.201195 19 8 0 1.343609 1.138656 0.407573 20 8 0 1.343621 3.454128 0.407575 21 6 0 1.962830 2.296389 0.995393 22 1 0 1.787043 2.296385 2.080405 23 1 0 3.017891 2.296385 0.685939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078171 0.000000 3 C 1.342037 2.161967 0.000000 4 H 2.161968 2.616659 1.078171 0.000000 5 C 2.408155 3.446336 1.517746 2.249782 0.000000 6 H 3.364003 4.330925 2.202308 2.479724 1.107136 7 C 1.517745 2.249781 2.408156 3.446337 2.604742 8 H 2.202306 2.479721 3.364002 4.330924 3.711632 9 C 2.472539 3.289205 2.861079 3.854790 2.535113 10 H 3.436694 4.219914 3.865573 4.890186 3.291463 11 H 2.762388 3.313071 3.277553 4.128349 3.287230 12 C 2.861076 3.854787 2.472539 3.289204 1.550700 13 H 3.277546 4.128341 2.762385 3.313068 2.183277 14 H 3.865572 4.890184 3.436695 4.219913 2.180668 15 C 2.448836 3.268208 2.843762 3.841427 2.543815 16 H 2.809292 3.359233 3.346083 4.210318 3.365811 17 C 2.843759 3.841423 2.448831 3.268203 1.553760 18 H 3.346071 4.210303 2.809277 3.359216 2.217131 19 O 3.750667 4.548809 4.144267 5.172084 3.491929 20 O 4.144271 5.172086 3.750670 4.548809 2.482421 21 C 4.479613 5.439159 4.479610 5.439154 3.370827 22 H 4.681644 5.656320 4.681639 5.656311 3.504171 23 H 5.455876 6.379118 5.455875 6.379117 4.342792 6 7 8 9 10 6 H 0.000000 7 C 3.711632 0.000000 8 H 4.818313 1.107135 0.000000 9 C 3.504537 1.550701 2.200355 0.000000 10 H 4.197594 2.180668 2.525034 1.104787 0.000000 11 H 4.181844 2.183279 2.513247 1.103602 1.769653 12 C 2.200353 2.535113 3.504538 1.544156 2.196361 13 H 2.513247 3.287227 4.181841 2.190458 2.922704 14 H 2.525031 3.291467 4.197598 2.196360 2.333601 15 C 3.513840 1.553761 2.200606 2.531808 2.778659 16 H 4.264447 2.217134 2.514476 3.509818 3.761784 17 C 2.200605 2.543814 3.513839 2.969015 3.369790 18 H 2.514475 3.365805 4.264440 4.015047 4.460547 19 O 4.357303 2.482413 2.798116 2.926969 2.589390 20 O 2.798120 3.491938 4.357313 3.484643 3.479724 21 C 3.954352 3.370834 3.954365 3.272152 2.840550 22 H 4.070463 3.504186 4.070490 2.916160 2.273647 23 H 4.814698 4.342794 4.814704 4.346718 3.822003 11 12 13 14 15 11 H 0.000000 12 C 2.190458 0.000000 13 H 2.318529 1.103602 0.000000 14 H 2.922701 1.104788 1.769651 0.000000 15 C 3.492972 2.969014 3.976418 3.369793 0.000000 16 H 4.361249 4.015049 4.972807 4.460549 1.106820 17 C 3.976420 2.531812 3.492973 2.778667 1.557475 18 H 4.972806 3.509820 4.361248 3.761795 2.249361 19 O 3.934894 3.484624 4.566386 3.479707 1.443748 20 O 4.566407 2.926994 3.934919 2.589426 2.385516 21 C 4.344124 3.272150 4.344122 2.840550 2.353337 22 H 3.883891 2.916152 3.883882 2.273634 2.943230 23 H 5.404780 4.346720 5.404781 3.822008 3.157961 16 17 18 19 20 16 H 0.000000 17 C 2.249360 0.000000 18 H 2.462043 1.106822 0.000000 19 O 2.020114 2.385520 3.127571 0.000000 20 O 3.127553 1.443746 2.020110 2.315472 0.000000 21 C 3.117932 2.353336 3.117940 1.438511 1.438509 22 H 3.879419 2.943225 3.879419 2.082147 2.082151 23 H 3.667548 3.157964 3.667563 2.054518 2.054516 21 22 23 21 C 0.000000 22 H 1.099160 0.000000 23 H 1.099507 1.859979 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 -2.021303 -0.671005 -0.658980 2 1 0 -2.801651 -1.308308 -1.042847 3 6 0 -2.021299 0.671032 -0.658963 4 1 0 -2.801643 1.308351 -1.042812 5 6 0 -0.792990 1.302372 -0.029503 6 1 0 -0.818526 2.409158 -0.040564 7 6 0 -0.792997 -1.302370 -0.029541 8 1 0 -0.818541 -2.409155 -0.040635 9 6 0 -0.693410 -0.772098 1.424270 10 1 0 0.225351 -1.166828 1.893974 11 1 0 -1.540006 -1.159292 2.016971 12 6 0 -0.693409 0.772058 1.424292 13 1 0 -1.540005 1.159237 2.017001 14 1 0 0.225351 1.166773 1.894011 15 6 0 0.417637 -0.778728 -0.850721 16 1 0 0.455710 -1.231000 -1.860202 17 6 0 0.417637 0.778747 -0.850703 18 1 0 0.455698 1.231043 -1.860175 19 8 0 1.675247 -1.157736 -0.251407 20 8 0 1.675259 1.157736 -0.251405 21 6 0 2.294468 -0.000003 0.336413 22 1 0 2.118681 -0.000007 1.421425 23 1 0 3.349529 -0.000006 0.026959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949050 1.1849596 1.0822304 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.819708912777 -1.268016137311 -1.245291588776 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.819708912777 -1.268016137311 -1.245291588776 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.819708912777 -1.268016137311 -1.245291588776 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.819708912777 -1.268016137311 -1.245291588776 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.294352741802 -2.472344490546 -1.970695090229 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -5.294352741802 -2.472344490546 -1.970695090229 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -3.819701731486 1.268066252890 -1.245259463432 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -3.819701731486 1.268066252890 -1.245259463432 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -3.819701731486 1.268066252890 -1.245259463432 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -3.819701731486 1.268066252890 -1.245259463432 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -5.294338360251 2.472424402606 -1.970628949814 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -5.294338360251 2.472424402606 -1.970628949814 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.498534292570 2.461126295239 -0.055752451826 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -1.498534292570 2.461126295239 -0.055752451826 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -1.498534292570 2.461126295239 -0.055752451826 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.498534292570 2.461126295239 -0.055752451826 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -1.546790650519 4.552648715766 -0.076654712582 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -1.546790650519 4.552648715766 -0.076654712582 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -1.498546787748 -2.461122731587 -0.055824261419 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 -1.498546787748 -2.461122731587 -0.055824261419 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 -1.498546787748 -2.461122731587 -0.055824261419 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -1.498546787748 -2.461122731587 -0.055824261419 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.546817640666 -4.552643276761 -0.076788883137 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.546817640666 -4.552643276761 -0.076788883137 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.310354780556 -1.459053847629 2.691480377558 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.310354780556 -1.459053847629 2.691480377558 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.310354780556 -1.459053847629 2.691480377558 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.310354780556 -1.459053847629 2.691480377558 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.425852002086 -2.204985185548 3.579092301079 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.425852002086 -2.204985185548 3.579092301079 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.910189256807 -2.190744706135 3.811522946245 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.910189256807 -2.190744706135 3.811522946245 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.310353325315 1.458978098824 2.691521951533 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -1.310353325315 1.458978098824 2.691521951533 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -1.310353325315 1.458978098824 2.691521951533 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.310353325315 1.458978098824 2.691521951533 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.910188019453 2.190640135019 3.811579638029 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.910188019453 2.190640135019 3.811579638029 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.425851345473 2.204881607880 3.579162220946 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 0.425851345473 2.204881607880 3.579162220946 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.789219772073 -1.471582419271 -1.607629567222 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 0.789219772073 -1.471582419271 -1.607629567222 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 0.789219772073 -1.471582419271 -1.607629567222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.789219772073 -1.471582419271 -1.607629567222 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.861167442388 -2.326252626130 -3.515272193573 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.861167442388 -2.326252626130 -3.515272193573 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 0.789219333841 1.471618789545 -1.607595552152 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 0.789219333841 1.471618789545 -1.607595552152 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 0.789219333841 1.471618789545 -1.607595552152 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 0.789219333841 1.471618789545 -1.607595552152 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.861144072921 2.326334371254 -3.515221170968 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.861144072921 2.326334371254 -3.515221170968 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.165758360694 -2.187803387585 -0.475090239618 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.165758360694 -2.187803387585 -0.475090239618 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.165758360694 -2.187803387585 -0.475090239618 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.165758360694 -2.187803387585 -0.475090239618 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.165780385896 2.187804560783 -0.475086460165 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.165780385896 2.187804560783 -0.475086460165 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.165780385896 2.187804560783 -0.475086460165 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.165780385896 2.187804560783 -0.475086460165 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.335916140671 -0.000004908349 0.635728575815 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.335916140671 -0.000004908349 0.635728575815 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.335916140671 -0.000004908349 0.635728575815 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.335916140671 -0.000004908349 0.635728575815 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.003726852950 -0.000012516715 2.686104106710 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.003726852950 -0.000012516715 2.686104106710 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.329692484160 -0.000012170387 0.050945265089 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.329692484160 -0.000012170387 0.050945265089 0.1612777588D+00 0.1000000000D+01 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 675.1502515049 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= 7.04D-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=164757679. 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) = -500.580171447 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -- -19.14763 -19.14763 -10.27742 -10.24072 -10.24055 Alpha occ. eigenvalues -- -10.19395 -10.19393 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06645 -0.98008 -0.86155 -0.74917 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63807 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50804 -0.49502 -0.47927 Alpha occ. eigenvalues -- -0.44840 -0.43074 -0.42883 -0.40658 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35265 -0.32934 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30192 -0.26083 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09617 0.10963 0.12301 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14128 0.15495 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19827 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21294 0.22476 0.22575 0.24148 0.24398 Alpha virt. eigenvalues -- 0.25304 0.27978 0.31427 0.34448 0.39524 Alpha virt. eigenvalues -- 0.42258 0.48624 0.49999 0.51478 0.53131 Alpha virt. eigenvalues -- 0.54811 0.55662 0.56265 0.59283 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62275 0.63955 0.64069 0.66157 Alpha virt. eigenvalues -- 0.67635 0.67882 0.71029 0.71287 0.76818 Alpha virt. eigenvalues -- 0.79122 0.80528 0.80981 0.82923 0.83011 Alpha virt. eigenvalues -- 0.83961 0.84421 0.85291 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87999 0.89806 0.91348 0.91364 0.93357 Alpha virt. eigenvalues -- 0.93759 0.94216 0.96162 1.03121 1.03661 Alpha virt. eigenvalues -- 1.07406 1.10332 1.11337 1.16168 1.17373 Alpha virt. eigenvalues -- 1.20413 1.22199 1.25961 1.30555 1.33185 Alpha virt. eigenvalues -- 1.37715 1.39371 1.49003 1.49426 1.53749 Alpha virt. eigenvalues -- 1.58191 1.58969 1.63599 1.64059 1.67748 Alpha virt. eigenvalues -- 1.69806 1.71823 1.73121 1.76150 1.77609 Alpha virt. eigenvalues -- 1.79276 1.82335 1.82693 1.86583 1.89715 Alpha virt. eigenvalues -- 1.92389 1.93222 1.96652 1.99089 2.00906 Alpha virt. eigenvalues -- 2.02538 2.04852 2.05060 2.07266 2.10164 Alpha virt. eigenvalues -- 2.11854 2.12480 2.18822 2.19886 2.20277 Alpha virt. eigenvalues -- 2.23604 2.25160 2.30641 2.35092 2.37166 Alpha virt. eigenvalues -- 2.38500 2.40627 2.42827 2.43781 2.44723 Alpha virt. eigenvalues -- 2.47305 2.53462 2.57489 2.60878 2.66171 Alpha virt. eigenvalues -- 2.66694 2.69714 2.69735 2.73107 2.77437 Alpha virt. eigenvalues -- 2.78662 2.82348 2.87194 2.89518 2.91332 Alpha virt. eigenvalues -- 2.99836 3.15197 3.99748 4.17102 4.18462 Alpha virt. eigenvalues -- 4.26441 4.28145 4.41682 4.42835 4.55718 Alpha virt. eigenvalues -- 4.56500 4.70947 5.02850 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14763 -10.27742 -10.24072 -10.24055 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00008 -0.00022 -0.00019 3 2PX -0.00003 0.00002 -0.00001 -0.00007 -0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00100 -0.00054 0.00017 0.00057 -0.00049 7 3PX 0.00057 -0.00029 0.00030 0.00022 -0.00003 8 3PY 0.00029 0.00005 0.00027 -0.00010 -0.00075 9 3PZ 0.00018 -0.00005 0.00013 0.00006 -0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00011 13 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 14 4XZ 0.00001 0.00000 0.00002 -0.00005 -0.00007 15 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 17 2S 0.00017 -0.00005 0.00016 -0.00001 -0.00013 18 3 C 1S 0.00003 0.00002 -0.00002 -0.00009 0.00008 19 2S 0.00012 0.00008 -0.00008 -0.00022 0.00019 20 2PX 0.00003 0.00001 -0.00001 -0.00007 0.00009 21 2PY 0.00001 -0.00002 0.00005 0.00001 0.00004 22 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 23 3S -0.00106 -0.00041 0.00017 0.00057 0.00049 24 3PX -0.00060 -0.00022 0.00030 0.00022 0.00003 25 3PY 0.00028 -0.00008 -0.00027 0.00010 -0.00075 26 3PZ -0.00019 -0.00003 0.00013 0.00006 0.00001 27 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 28 4YY 0.00003 0.00002 -0.00002 -0.00005 0.00014 29 4ZZ 0.00005 0.00005 -0.00003 -0.00011 0.00011 30 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 31 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00007 32 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 33 4 H 1S -0.00001 0.00001 0.00003 0.00001 0.00002 34 2S -0.00017 -0.00003 0.00016 -0.00001 0.00013 35 5 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00122 36 2S 0.00002 0.00004 0.00022 -0.00023 0.00062 37 2PX 0.00003 0.00005 0.00000 -0.00007 -0.00024 38 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00006 39 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 40 3S 0.00050 0.00011 -0.00141 0.00332 -0.00736 41 3PX -0.00019 -0.00027 -0.00033 0.00180 -0.00265 42 3PY -0.00021 -0.00003 0.00080 -0.00066 0.00253 43 3PZ -0.00001 -0.00026 -0.00060 -0.00052 0.00021 44 4XX 0.00001 -0.00001 0.00002 -0.00022 0.00013 45 4YY 0.00003 0.00002 0.00004 -0.00013 0.00024 46 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00027 47 4XY 0.00002 0.00003 0.00003 -0.00001 0.00006 48 4XZ 0.00002 0.00000 -0.00004 0.00006 -0.00007 49 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 50 6 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 51 2S 0.00004 0.00002 -0.00023 0.00015 -0.00026 52 7 C 1S -0.00001 0.00001 0.00006 0.00129 0.00123 53 2S -0.00002 0.00004 0.00022 -0.00023 -0.00062 54 2PX -0.00003 0.00005 0.00000 -0.00007 0.00024 55 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 56 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 57 3S -0.00049 0.00016 -0.00141 0.00331 0.00736 58 3PX 0.00016 -0.00029 -0.00033 0.00179 0.00265 59 3PY -0.00021 0.00005 -0.00080 0.00065 0.00254 60 3PZ -0.00002 -0.00026 -0.00060 -0.00052 -0.00021 61 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 62 4YY -0.00002 0.00002 0.00004 -0.00012 -0.00024 63 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00027 64 4XY 0.00002 -0.00003 -0.00003 0.00001 0.00006 65 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00007 66 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 67 8 H 1S -0.00001 0.00001 0.00001 -0.00014 -0.00010 68 2S -0.00003 0.00002 -0.00023 0.00015 0.00026 69 9 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 70 2S -0.00002 -0.00006 -0.00014 -0.00021 -0.00045 71 2PX -0.00005 0.00001 -0.00011 -0.00012 -0.00014 72 2PY 0.00000 -0.00003 -0.00005 -0.00005 0.00005 73 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00027 74 3S 0.00020 0.00037 0.00111 0.00006 0.00066 75 3PX 0.00022 0.00006 0.00034 0.00053 0.00153 76 3PY 0.00012 -0.00004 -0.00011 0.00016 0.00105 77 3PZ -0.00025 -0.00003 -0.00055 -0.00021 -0.00027 78 4XX -0.00004 -0.00001 -0.00009 -0.00006 -0.00011 79 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 80 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 81 4XY 0.00001 0.00000 -0.00005 0.00002 0.00009 82 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00006 83 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 84 10 H 1S -0.00008 0.00003 -0.00009 -0.00002 -0.00017 85 2S 0.00009 -0.00018 -0.00021 -0.00038 -0.00045 86 11 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00008 87 2S 0.00015 -0.00002 0.00018 0.00047 0.00094 88 12 C 1S 0.00001 -0.00001 -0.00006 -0.00010 0.00017 89 2S 0.00001 -0.00007 -0.00014 -0.00021 0.00045 90 2PX 0.00005 0.00001 -0.00011 -0.00012 0.00014 91 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 92 2PZ -0.00004 -0.00002 0.00000 0.00015 -0.00027 93 3S -0.00016 0.00039 0.00111 0.00006 -0.00066 94 3PX -0.00021 0.00009 0.00034 0.00053 -0.00152 95 3PY 0.00012 0.00002 0.00011 -0.00016 0.00105 96 3PZ 0.00025 -0.00006 -0.00055 -0.00021 0.00027 97 4XX 0.00003 -0.00002 -0.00009 -0.00006 0.00011 98 4YY 0.00002 -0.00002 -0.00007 -0.00010 0.00014 99 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 100 4XY 0.00001 0.00000 0.00005 -0.00002 0.00009 101 4XZ -0.00003 -0.00001 0.00002 -0.00005 0.00006 102 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 103 13 H 1S -0.00004 -0.00001 0.00000 0.00003 -0.00008 104 2S -0.00015 0.00000 0.00018 0.00047 -0.00094 105 14 H 1S 0.00008 0.00002 -0.00009 -0.00002 0.00017 106 2S -0.00011 -0.00017 -0.00021 -0.00038 0.00045 107 15 C 1S -0.00001 0.00000 -0.00018 0.70184 0.70300 108 2S -0.00008 0.00016 -0.00041 0.03500 0.03656 109 2PX -0.00022 0.00020 -0.00003 0.00036 0.00026 110 2PY 0.00009 -0.00009 -0.00015 0.00010 -0.00002 111 2PZ -0.00009 0.00008 -0.00002 0.00042 0.00053 112 3S 0.00156 -0.00131 0.00131 -0.01056 -0.02667 113 3PX 0.00118 -0.00071 0.00064 0.00027 0.00017 114 3PY -0.00022 0.00038 0.00045 0.00072 -0.00519 115 3PZ 0.00045 -0.00019 0.00087 -0.00158 -0.00539 116 4XX -0.00018 0.00014 0.00007 -0.00615 -0.00588 117 4YY -0.00009 0.00003 -0.00008 -0.00639 -0.00577 118 4ZZ -0.00005 0.00004 -0.00006 -0.00607 -0.00566 119 4XY 0.00006 -0.00008 0.00003 -0.00005 0.00001 120 4XZ -0.00007 0.00007 0.00013 0.00005 0.00002 121 4YZ 0.00003 -0.00005 0.00002 0.00012 -0.00002 122 16 H 1S -0.00008 0.00008 0.00004 -0.00019 0.00010 123 2S 0.00000 0.00008 0.00021 0.00147 0.00075 124 17 C 1S 0.00001 0.00000 -0.00018 0.70262 -0.70222 125 2S 0.00010 0.00015 -0.00041 0.03504 -0.03652 126 2PX 0.00025 0.00018 -0.00003 0.00036 -0.00026 127 2PY 0.00010 0.00008 0.00015 -0.00010 -0.00002 128 2PZ 0.00010 0.00007 -0.00002 0.00042 -0.00053 129 3S -0.00170 -0.00112 0.00131 -0.01059 0.02666 130 3PX -0.00125 -0.00056 0.00064 0.00027 -0.00017 131 3PY -0.00026 -0.00035 -0.00045 -0.00072 -0.00519 132 3PZ -0.00047 -0.00013 0.00087 -0.00159 0.00539 133 4XX 0.00020 0.00012 0.00007 -0.00616 0.00588 134 4YY 0.00010 0.00002 -0.00008 -0.00640 0.00576 135 4ZZ 0.00005 0.00003 -0.00006 -0.00607 0.00565 136 4XY 0.00007 0.00007 -0.00003 0.00005 0.00001 137 4XZ 0.00008 0.00006 0.00013 0.00005 -0.00002 138 4YZ 0.00003 0.00005 -0.00002 -0.00012 -0.00002 139 18 H 1S 0.00009 0.00007 0.00004 -0.00019 -0.00010 140 2S 0.00001 0.00008 0.00021 0.00147 -0.00075 141 19 O 1S -0.65957 0.74192 -0.00010 -0.00007 -0.00019 142 2S -0.01705 0.01925 -0.00013 -0.00015 -0.00071 143 2PX 0.00021 -0.00023 -0.00009 0.00008 0.00006 144 2PY -0.00054 0.00059 -0.00002 0.00000 -0.00002 145 2PZ -0.00003 0.00005 -0.00006 0.00005 0.00000 146 3S -0.00875 0.00975 0.00191 0.00141 0.00587 147 3PX 0.00033 -0.00021 0.00062 -0.00065 -0.00168 148 3PY -0.00019 0.00039 0.00000 -0.00030 0.00068 149 3PZ 0.00008 -0.00008 0.00039 -0.00031 -0.00015 150 4XX 0.00549 -0.00613 -0.00024 -0.00037 -0.00052 151 4YY 0.00547 -0.00622 -0.00052 -0.00006 -0.00050 152 4ZZ 0.00546 -0.00612 -0.00009 -0.00021 -0.00047 153 4XY 0.00001 0.00000 -0.00016 0.00007 0.00007 154 4XZ 0.00000 -0.00005 -0.00016 -0.00021 -0.00027 155 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 156 20 O 1S 0.74191 0.65958 -0.00010 -0.00007 0.00019 157 2S 0.01918 0.01712 -0.00013 -0.00015 0.00071 158 2PX -0.00023 -0.00020 -0.00009 0.00008 -0.00006 159 2PY -0.00061 -0.00052 0.00002 0.00000 -0.00002 160 2PZ 0.00003 0.00005 -0.00006 0.00005 0.00000 161 3S 0.00983 0.00866 0.00191 0.00142 -0.00587 162 3PX -0.00035 -0.00017 0.00062 -0.00065 0.00168 163 3PY -0.00024 -0.00037 0.00000 0.00030 0.00068 164 3PZ -0.00009 -0.00007 0.00039 -0.00031 0.00015 165 4XX -0.00617 -0.00545 -0.00024 -0.00037 0.00052 166 4YY -0.00616 -0.00553 -0.00052 -0.00006 0.00050 167 4ZZ -0.00614 -0.00544 -0.00009 -0.00021 0.00047 168 4XY 0.00001 0.00000 0.00016 -0.00007 0.00007 169 4XZ -0.00001 -0.00005 -0.00016 -0.00021 0.00027 170 4YZ 0.00002 0.00002 0.00021 -0.00002 0.00009 171 21 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 172 2S 0.00002 0.00033 0.04860 -0.00066 0.00000 173 2PX -0.00001 -0.00017 -0.00073 0.00005 0.00000 174 2PY 0.00041 -0.00002 0.00000 0.00000 0.00017 175 2PZ -0.00001 -0.00020 -0.00049 -0.00005 0.00000 176 3S -0.00017 -0.00293 -0.01443 0.00259 0.00000 177 3PX 0.00003 0.00055 0.00109 -0.00150 0.00000 178 3PY -0.00111 0.00007 0.00000 0.00000 -0.00002 179 3PZ 0.00004 0.00067 0.00011 -0.00037 0.00000 180 4XX 0.00001 0.00012 -0.00869 0.00004 0.00000 181 4YY 0.00002 0.00041 -0.00875 -0.00006 0.00000 182 4ZZ 0.00001 0.00012 -0.00872 -0.00012 0.00000 183 4XY -0.00015 0.00001 0.00000 0.00000 -0.00002 184 4XZ 0.00001 0.00010 -0.00002 0.00020 0.00000 185 4YZ -0.00017 0.00001 0.00000 0.00000 0.00003 186 22 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0.00006 0.00001 0.00003 16 2 H 1S -0.00008 -0.00013 -0.00040 -0.00042 0.00005 17 2S -0.00161 0.00026 0.00114 0.00007 0.00024 18 3 C 1S 0.00921 0.00997 0.70182 -0.70221 0.00277 19 2S 0.00010 0.00030 0.03484 -0.03588 -0.00017 20 2PX 0.00017 -0.00002 0.00027 -0.00037 -0.00007 21 2PY -0.00007 0.00001 0.00015 0.00027 0.00008 22 2PZ 0.00012 -0.00001 0.00012 -0.00016 -0.00007 23 3S 0.01259 0.00281 -0.00695 0.01880 0.00061 24 3PX 0.00629 0.00129 -0.00104 0.00338 0.00052 25 3PY -0.00255 0.00038 -0.00035 -0.00531 -0.00028 26 3PZ 0.00308 0.00064 -0.00048 0.00162 0.00034 27 4XX -0.00014 -0.00022 -0.00664 0.00634 -0.00015 28 4YY -0.00013 -0.00012 -0.00656 0.00608 -0.00011 29 4ZZ -0.00016 -0.00022 -0.00669 0.00644 -0.00007 30 4XY -0.00012 -0.00016 -0.00012 0.00003 0.00005 31 4XZ 0.00004 0.00000 0.00005 -0.00007 0.00008 32 4YZ -0.00006 -0.00008 -0.00006 0.00001 -0.00003 33 4 H 1S 0.00008 -0.00013 -0.00040 0.00042 0.00005 34 2S 0.00161 0.00025 0.00114 -0.00006 0.00024 35 5 C 1S 0.70403 0.70076 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-0.044067 -0.006161 5 C -0.049407 0.005332 0.343017 -0.044067 5.068158 0.369554 6 H 0.006466 -0.000115 -0.033903 -0.006161 0.369554 0.608524 7 C 0.343018 -0.044067 -0.049408 0.005332 0.008564 -0.000038 8 H -0.033903 -0.006161 0.006466 -0.000115 -0.000038 0.000001 9 C -0.027278 0.003723 -0.034148 -0.000178 -0.039869 0.005118 10 H 0.005231 -0.000204 0.000925 0.000021 0.001513 -0.000133 11 H -0.004724 0.000541 0.002036 -0.000009 0.001718 -0.000147 12 C -0.034148 -0.000178 -0.027278 0.003723 0.345121 -0.040295 13 H 0.002036 -0.000009 -0.004724 0.000541 -0.030132 -0.002431 14 H 0.000925 0.000021 0.005231 -0.000204 -0.033161 -0.001191 15 C -0.036276 0.002529 -0.016836 -0.000007 -0.046617 0.005106 16 H 0.001913 0.000257 0.001161 0.000006 0.003153 -0.000130 17 C -0.016836 -0.000007 -0.036276 0.002529 0.344450 -0.035563 18 H 0.001161 0.000006 0.001913 0.000257 -0.057186 -0.004831 19 O 0.002649 -0.000059 0.000858 0.000003 -0.001103 -0.000068 20 O 0.000858 0.000003 0.002649 -0.000059 -0.046741 0.000921 21 C -0.000137 0.000001 -0.000137 0.000001 0.000734 -0.000360 22 H -0.000114 0.000001 -0.000114 0.000001 0.002595 0.000075 23 H 0.000015 0.000000 0.000015 0.000000 -0.000398 -0.000002 7 8 9 10 11 12 1 C 0.343018 -0.033903 -0.027278 0.005231 -0.004724 -0.034148 2 H -0.044067 -0.006161 0.003723 -0.000204 0.000541 -0.000178 3 C -0.049408 0.006466 -0.034148 0.000925 0.002036 -0.027278 4 H 0.005332 -0.000115 -0.000178 0.000021 -0.000009 0.003723 5 C 0.008564 -0.000038 -0.039869 0.001513 0.001718 0.345121 6 H -0.000038 0.000001 0.005118 -0.000133 -0.000147 -0.040295 7 C 5.068156 0.369554 0.345121 -0.033161 -0.030132 -0.039869 8 H 0.369554 0.608523 -0.040295 -0.001191 -0.002431 0.005118 9 C 0.345121 -0.040295 5.092640 0.360278 0.368138 0.356037 10 H -0.033161 -0.001191 0.360278 0.592699 -0.035493 -0.034276 11 H -0.030132 -0.002431 0.368138 -0.035493 0.593569 -0.031219 12 C -0.039869 0.005118 0.356037 -0.034276 -0.031219 5.092639 13 H 0.001718 -0.000147 -0.031219 0.004334 -0.011334 0.368139 14 H 0.001513 -0.000133 -0.034276 -0.010892 0.004334 0.360278 15 C 0.344451 -0.035563 -0.025011 -0.010019 0.004390 -0.024038 16 H -0.057186 -0.004831 0.005565 0.000240 -0.000132 0.000035 17 C -0.046616 0.005106 -0.024038 0.002704 0.000180 -0.025010 18 H 0.003153 -0.000130 0.000035 -0.000033 0.000008 0.005565 19 O -0.046742 0.000921 -0.002143 0.010294 0.000184 0.000941 20 O -0.001103 -0.000068 0.000941 -0.000406 -0.000019 -0.002142 21 C 0.000734 -0.000360 0.000532 -0.000878 0.000028 0.000532 22 H 0.002595 0.000075 -0.001001 0.000132 0.000003 -0.001001 23 H -0.000398 -0.000002 0.000144 0.000142 -0.000002 0.000144 13 14 15 16 17 18 1 C 0.002036 0.000925 -0.036276 0.001913 -0.016836 0.001161 2 H -0.000009 0.000021 0.002529 0.000257 -0.000007 0.000006 3 C -0.004724 0.005231 -0.016836 0.001161 -0.036276 0.001913 4 H 0.000541 -0.000204 -0.000007 0.000006 0.002529 0.000257 5 C -0.030132 -0.033161 -0.046617 0.003153 0.344450 -0.057186 6 H -0.002431 -0.001191 0.005106 -0.000130 -0.035563 -0.004831 7 C 0.001718 0.001513 0.344451 -0.057186 -0.046616 0.003153 8 H -0.000147 -0.000133 -0.035563 -0.004831 0.005106 -0.000130 9 C -0.031219 -0.034276 -0.025011 0.005565 -0.024038 0.000035 10 H 0.004334 -0.010892 -0.010019 0.000240 0.002704 -0.000033 11 H -0.011334 0.004334 0.004390 -0.000132 0.000180 0.000008 12 C 0.368139 0.360278 -0.024038 0.000035 -0.025010 0.005565 13 H 0.593569 -0.035493 0.000180 0.000008 0.004390 -0.000132 14 H -0.035493 0.592701 0.002704 -0.000033 -0.010019 0.000240 15 C 0.000180 0.002704 4.901092 0.374895 0.326158 -0.034080 16 H 0.000008 -0.000033 0.374895 0.607857 -0.034081 -0.005356 17 C 0.004390 -0.010019 0.326158 -0.034081 4.901090 0.374895 18 H -0.000132 0.000240 -0.034080 -0.005356 0.374895 0.607857 19 O -0.000019 -0.000406 0.219241 -0.044325 -0.031250 0.002536 20 O 0.000184 0.010294 -0.031251 0.002536 0.219241 -0.044325 21 C 0.000028 -0.000878 -0.053700 0.005784 -0.053700 0.005784 22 H 0.000003 0.000132 0.002399 -0.000563 0.002399 -0.000563 23 H -0.000002 0.000142 0.002740 0.000197 0.002740 0.000197 19 20 21 22 23 1 C 0.002649 0.000858 -0.000137 -0.000114 0.000015 2 H -0.000059 0.000003 0.000001 0.000001 0.000000 3 C 0.000858 0.002649 -0.000137 -0.000114 0.000015 4 H 0.000003 -0.000059 0.000001 0.000001 0.000000 5 C -0.001103 -0.046741 0.000734 0.002595 -0.000398 6 H -0.000068 0.000921 -0.000360 0.000075 -0.000002 7 C -0.046742 -0.001103 0.000734 0.002595 -0.000398 8 H 0.000921 -0.000068 -0.000360 0.000075 -0.000002 9 C -0.002143 0.000941 0.000532 -0.001001 0.000144 10 H 0.010294 -0.000406 -0.000878 0.000132 0.000142 11 H 0.000184 -0.000019 0.000028 0.000003 -0.000002 12 C 0.000941 -0.002142 0.000532 -0.001001 0.000144 13 H -0.000019 0.000184 0.000028 0.000003 -0.000002 14 H -0.000406 0.010294 -0.000878 0.000132 0.000142 15 C 0.219241 -0.031251 -0.053700 0.002399 0.002740 16 H -0.044325 0.002536 0.005784 -0.000563 0.000197 17 C -0.031250 0.219241 -0.053700 0.002399 0.002740 18 H 0.002536 -0.044325 0.005784 -0.000563 0.000197 19 O 8.286403 -0.046041 0.254741 -0.052615 -0.034362 20 O -0.046041 8.286400 0.254742 -0.052614 -0.034363 21 C 0.254741 0.254742 4.661039 0.347648 0.371795 22 H -0.052615 -0.052614 0.347648 0.684272 -0.062483 23 H -0.034362 -0.034363 0.371795 -0.062483 0.604590 Mulliken charges: 1 1 C -0.118459 2 H 0.131314 3 C -0.118459 4 H 0.131314 5 C -0.145189 6 H 0.129606 7 C -0.145188 8 H 0.129606 9 C -0.278817 10 H 0.148172 11 H 0.140511 12 C -0.278817 13 H 0.140511 14 H 0.148171 15 C 0.127511 16 H 0.143031 17 C 0.127512 18 H 0.143031 19 O -0.519639 20 O -0.519638 21 C 0.206029 22 H 0.128737 23 H 0.149151 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012856 3 C 0.012855 5 C -0.015583 7 C -0.015583 9 C 0.009866 12 C 0.009865 15 C 0.270542 17 C 0.270543 19 O -0.519639 20 O -0.519638 21 C 0.483917 Electronic spatial extent (au): = 1324.6017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3627 Y= 0.0000 Z= 0.1180 Tot= 1.3678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5442 YY= -66.7323 ZZ= -63.3265 XY= 0.0000 XZ= 2.0285 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3235 YY= -1.8646 ZZ= 1.5411 XY= 0.0000 XZ= 2.0285 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2889 YYY= 0.0002 ZZZ= -2.6999 XYY= -9.5742 XXY= -0.0001 XXZ= 1.7844 XZZ= 6.5509 YZZ= -0.0001 YYZ= -2.7123 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7465 YYYY= -450.9132 ZZZZ= -383.5132 XXXY= -0.0004 XXXZ= 15.5506 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -8.5372 ZZZY= 0.0002 XXYY= -233.9611 XXZZ= -209.3941 YYZZ= -136.5668 XXYZ= 0.0001 YYXZ= 4.0912 ZZXY= 0.0001 N-N= 6.751502515049D+02 E-N=-2.515465152455D+03 KE= 4.958040094337D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147634 29.026811 2 O -19.147630 29.026764 3 O -10.277424 15.889687 4 O -10.240725 15.887568 5 O -10.240546 15.896269 6 O -10.193954 15.895417 7 O -10.193926 15.886181 8 O -10.185450 15.874845 9 O -10.184623 15.888811 10 O -10.183847 15.882920 11 O -10.183653 15.889398 12 O -1.066446 2.259683 13 O -0.980082 2.722374 14 O -0.861549 1.371631 15 O -0.749167 1.541808 16 O -0.748118 1.508442 17 O -0.740327 1.544527 18 O -0.638071 1.724119 19 O -0.614205 1.554776 20 O -0.590726 1.503593 21 O -0.586763 1.470860 22 O -0.525129 0.984703 23 O -0.508040 1.065284 24 O -0.495025 1.515984 25 O -0.479270 1.456234 26 O -0.448403 1.108655 27 O -0.430743 1.554819 28 O -0.428828 1.401515 29 O -0.406580 1.371356 30 O -0.403564 1.311255 31 O -0.397136 1.177372 32 O -0.385167 1.203668 33 O -0.372627 1.538987 34 O -0.352646 1.601582 35 O -0.329340 2.134940 36 O -0.321984 1.646258 37 O -0.302654 1.509671 38 O -0.301917 1.546054 39 O -0.260833 1.627019 40 O -0.259828 2.131584 41 O -0.236960 1.768580 42 V 0.011862 1.423220 43 V 0.077401 0.945618 44 V 0.096170 1.103960 45 V 0.109635 1.075122 46 V 0.123008 1.951599 47 V 0.130578 1.238736 48 V 0.138359 1.343251 49 V 0.141285 1.025473 50 V 0.154950 1.156470 51 V 0.171044 1.260794 52 V 0.171113 1.662350 53 V 0.171819 1.353805 54 V 0.198275 2.053747 55 V 0.200768 1.223653 56 V 0.210041 1.422890 57 V 0.212942 1.702696 58 V 0.224758 1.708653 59 V 0.225752 1.204657 60 V 0.241481 1.600209 61 V 0.243976 1.642233 62 V 0.253043 1.649178 63 V 0.279779 1.702499 64 V 0.314268 2.572051 65 V 0.344480 1.867580 66 V 0.395239 2.122879 67 V 0.422581 2.116817 68 V 0.486238 1.664169 69 V 0.499993 1.952533 70 V 0.514782 1.786867 71 V 0.531314 1.877806 72 V 0.548112 2.568124 73 V 0.556618 2.002437 74 V 0.562651 2.261713 75 V 0.592830 2.311963 76 V 0.598849 2.405788 77 V 0.604352 2.359968 78 V 0.622747 2.207212 79 V 0.639547 2.525790 80 V 0.640691 2.277227 81 V 0.661571 2.342155 82 V 0.676351 2.524211 83 V 0.678817 2.649072 84 V 0.710294 2.396162 85 V 0.712870 2.251979 86 V 0.768183 2.261113 87 V 0.791222 2.058351 88 V 0.805283 2.667794 89 V 0.809808 2.235310 90 V 0.829228 2.504969 91 V 0.830106 2.670280 92 V 0.839609 2.728691 93 V 0.844210 2.729045 94 V 0.852911 2.491784 95 V 0.859811 2.571889 96 V 0.865718 2.696794 97 V 0.879993 2.626088 98 V 0.898061 2.562435 99 V 0.913478 2.659884 100 V 0.913643 2.391460 101 V 0.933571 2.693917 102 V 0.937588 2.785560 103 V 0.942156 2.781157 104 V 0.961619 2.412221 105 V 1.031211 2.555696 106 V 1.036614 2.761347 107 V 1.074057 2.327833 108 V 1.103324 2.818333 109 V 1.113365 3.133783 110 V 1.161680 2.395413 111 V 1.173732 2.571700 112 V 1.204130 2.572677 113 V 1.221991 2.318111 114 V 1.259615 2.509849 115 V 1.305547 2.580129 116 V 1.331852 2.540078 117 V 1.377154 2.968165 118 V 1.393710 2.869741 119 V 1.490028 2.675629 120 V 1.494261 2.633126 121 V 1.537485 2.718332 122 V 1.581905 2.733796 123 V 1.589691 2.702950 124 V 1.635986 2.843467 125 V 1.640588 2.938172 126 V 1.677476 2.901116 127 V 1.698063 2.990708 128 V 1.718233 3.021853 129 V 1.731214 2.966240 130 V 1.761505 3.076940 131 V 1.776089 3.023221 132 V 1.792765 3.070038 133 V 1.823355 3.323480 134 V 1.826925 3.009070 135 V 1.865830 3.321804 136 V 1.897155 3.230524 137 V 1.923890 3.305526 138 V 1.932224 3.385043 139 V 1.966523 3.813092 140 V 1.990885 3.478849 141 V 2.009062 3.688855 142 V 2.025385 3.448836 143 V 2.048521 3.456310 144 V 2.050602 3.711383 145 V 2.072659 3.503003 146 V 2.101637 3.515517 147 V 2.118542 3.566001 148 V 2.124803 3.541419 149 V 2.188223 3.443977 150 V 2.198862 3.723363 151 V 2.202770 3.985907 152 V 2.236044 3.747305 153 V 2.251603 3.643579 154 V 2.306408 3.762204 155 V 2.350916 3.728394 156 V 2.371663 3.811007 157 V 2.385005 3.778502 158 V 2.406272 3.737969 159 V 2.428269 3.970078 160 V 2.437810 3.883218 161 V 2.447228 3.882020 162 V 2.473051 3.927578 163 V 2.534616 3.959080 164 V 2.574891 4.025794 165 V 2.608783 4.255894 166 V 2.661706 4.187936 167 V 2.666940 4.142465 168 V 2.697143 4.224136 169 V 2.697355 4.170141 170 V 2.731073 4.242183 171 V 2.774366 4.458584 172 V 2.786624 4.314672 173 V 2.823480 4.367718 174 V 2.871938 4.586298 175 V 2.895184 4.661620 176 V 2.913323 4.624339 177 V 2.998364 4.599717 178 V 3.151974 5.081255 179 V 3.997476 10.765975 180 V 4.171020 10.159110 181 V 4.184618 10.552333 182 V 4.264407 10.282725 183 V 4.281453 10.292443 184 V 4.416818 10.680861 185 V 4.428347 10.553696 186 V 4.557178 10.557348 187 V 4.565005 10.641639 188 V 4.709472 11.103184 189 V 5.028504 12.111939 Total kinetic energy from orbitals= 4.958040094337D+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 0.004555466 0.001282102 0.002550871 2 1 -0.006964357 0.000394148 -0.003532953 3 6 0.004555477 -0.001281897 0.002551716 4 1 -0.006964296 -0.000394167 -0.003532963 5 6 -0.002726605 0.001820502 -0.004852758 6 1 0.000220953 -0.008646833 -0.001011704 7 6 -0.002726620 -0.001819959 -0.004852479 8 1 0.000221153 0.008646596 -0.001011249 9 6 0.003375273 -0.007548222 0.007596034 10 1 -0.005284321 0.001209594 -0.002940525 11 1 0.003993400 0.000771323 -0.004261436 12 6 0.003376212 0.007547613 0.007596118 13 1 0.003992937 -0.000771072 -0.004261143 14 1 -0.005284245 -0.001209513 -0.002940532 15 6 0.012759737 -0.007508523 0.002781093 16 1 -0.006818657 0.006265192 0.006254925 17 6 0.012760700 0.007508057 0.002779426 18 1 -0.006818703 -0.006265774 0.006255458 19 8 0.003183367 0.013072153 0.004421796 20 8 0.003183270 -0.013071335 0.004423099 21 6 -0.018732747 -0.000000255 -0.023542175 22 1 0.007545430 0.000000232 -0.000041817 23 1 -0.001402825 0.000000038 0.009571198 ------------------------------------------------------------------- Cartesian Forces: Max 0.023542175 RMS 0.006547871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013039712 RMS 0.003037121 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25431 0.25787 0.27145 0.27713 0.27808 Eigenvalues --- 0.29934 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33158 0.33158 0.33287 0.33287 0.33737 Eigenvalues --- 0.33775 0.36141 0.36216 0.36216 0.36268 Eigenvalues --- 0.39157 0.39365 0.50944 RFO step: Lambda=-7.83487779D-03 EMin= 3.62607562D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02393531 RMS(Int)= 0.00060936 Iteration 2 RMS(Cart)= 0.00055019 RMS(Int)= 0.00029783 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R2 2.53608 -0.00451 0.00000 -0.01018 -0.01029 2.52579 R3 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R4 2.03745 0.00607 0.00000 0.01639 0.01639 2.05384 R5 2.86812 0.00118 0.00000 0.00196 0.00192 2.87004 R6 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R7 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R8 2.93618 -0.00190 0.00000 -0.00690 -0.00678 2.92940 R9 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R10 2.93040 -0.00016 0.00000 0.00123 0.00115 2.93155 R11 2.93618 -0.00190 0.00000 -0.00690 -0.00679 2.92940 R12 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R13 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R14 2.91803 0.00363 0.00000 0.01766 0.01742 2.93545 R15 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R16 2.08775 -0.00608 0.00000 -0.01790 -0.01790 2.06985 R17 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06638 R18 2.94320 -0.00461 0.00000 -0.01536 -0.01519 2.92801 R19 2.72829 -0.00478 0.00000 -0.01169 -0.01173 2.71655 R20 2.09159 -0.00850 0.00000 -0.02521 -0.02521 2.06638 R21 2.72829 -0.00478 0.00000 -0.01169 -0.01173 2.71655 R22 2.71839 -0.01304 0.00000 -0.03306 -0.03293 2.68546 R23 2.71839 -0.01304 0.00000 -0.03306 -0.03293 2.68546 R24 2.07711 -0.00125 0.00000 -0.00362 -0.00362 2.07349 R25 2.07777 -0.00404 0.00000 -0.01170 -0.01170 2.06607 A1 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17625 A2 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A3 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A4 2.20322 -0.00493 0.00000 -0.02699 -0.02697 2.17626 A5 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A6 2.08003 0.00511 0.00000 0.03289 0.03292 2.11295 A7 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A8 1.87395 0.00148 0.00000 0.01239 0.01242 1.88637 A9 1.84543 0.00091 0.00000 0.01530 0.01532 1.86075 A10 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93445 A11 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A12 1.90732 -0.00100 0.00000 -0.00715 -0.00717 1.90015 A13 1.97472 -0.00102 0.00000 -0.01279 -0.01276 1.96196 A14 1.87395 0.00148 0.00000 0.01239 0.01242 1.88637 A15 1.84543 0.00091 0.00000 0.01530 0.01532 1.86075 A16 1.93128 -0.00011 0.00000 0.00329 0.00318 1.93445 A17 1.92793 -0.00022 0.00000 -0.01015 -0.01019 1.91774 A18 1.90732 -0.00100 0.00000 -0.00715 -0.00717 1.90015 A19 1.90691 0.00013 0.00000 -0.00068 -0.00062 1.90629 A20 1.91162 -0.00082 0.00000 -0.01314 -0.01310 1.89852 A21 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A22 1.85904 -0.00024 0.00000 0.00182 0.00169 1.86072 A23 1.93615 0.00126 0.00000 0.01251 0.01241 1.94857 A24 1.92926 0.00113 0.00000 0.00998 0.00990 1.93916 A25 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A26 1.91162 -0.00082 0.00000 -0.01314 -0.01311 1.89852 A27 1.90691 0.00013 0.00000 -0.00068 -0.00062 1.90629 A28 1.92926 0.00113 0.00000 0.00998 0.00990 1.93916 A29 1.93615 0.00126 0.00000 0.01251 0.01241 1.94857 A30 1.85903 -0.00024 0.00000 0.00182 0.00169 1.86072 A31 1.95101 -0.00290 0.00000 -0.03698 -0.03839 1.91262 A32 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A33 1.95072 0.00338 0.00000 0.03617 0.03607 1.98679 A34 1.99175 -0.00099 0.00000 -0.03062 -0.03175 1.96000 A35 1.81457 0.00220 0.00000 0.04218 0.04285 1.85743 A36 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A37 1.91454 0.00026 0.00000 -0.00343 -0.00357 1.91097 A38 1.95101 -0.00290 0.00000 -0.03697 -0.03839 1.91262 A39 1.95073 0.00338 0.00000 0.03616 0.03606 1.98679 A40 1.99175 -0.00099 0.00000 -0.03062 -0.03175 1.96000 A41 1.83642 -0.00157 0.00000 -0.00052 -0.00069 1.83573 A42 1.81457 0.00220 0.00000 0.04218 0.04286 1.85742 A43 1.91061 -0.00017 0.00000 -0.00788 -0.00762 1.90299 A44 1.91061 -0.00017 0.00000 -0.00788 -0.00762 1.90299 A45 1.87073 0.00347 0.00000 0.01796 0.01770 1.88843 A46 1.91190 0.00110 0.00000 0.00983 0.00968 1.92158 A47 1.87344 0.00160 0.00000 0.02229 0.02160 1.89504 A48 1.91190 0.00110 0.00000 0.00983 0.00967 1.92158 A49 1.87344 0.00160 0.00000 0.02229 0.02160 1.89504 A50 2.01672 -0.00807 0.00000 -0.07573 -0.07566 1.94106 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12518 0.00084 0.00000 0.00553 0.00532 3.13050 D3 -3.12519 -0.00084 0.00000 -0.00553 -0.00532 -3.13050 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.01340 0.00044 0.00000 0.00821 0.00811 0.02151 D6 -2.12264 0.00019 0.00000 0.00354 0.00364 -2.11900 D7 2.12569 0.00019 0.00000 -0.00160 -0.00182 2.12387 D8 3.13984 0.00112 0.00000 0.01274 0.01262 -3.13072 D9 1.00380 0.00087 0.00000 0.00806 0.00815 1.01195 D10 -1.03106 0.00087 0.00000 0.00293 0.00269 -1.02837 D11 -3.13983 -0.00112 0.00000 -0.01274 -0.01263 3.13072 D12 -1.00380 -0.00087 0.00000 -0.00807 -0.00816 -1.01195 D13 1.03106 -0.00087 0.00000 -0.00293 -0.00270 1.02837 D14 -0.01340 -0.00044 0.00000 -0.00821 -0.00811 -0.02151 D15 2.12263 -0.00019 0.00000 -0.00354 -0.00364 2.11900 D16 -2.12569 -0.00019 0.00000 0.00160 0.00182 -2.12387 D17 0.95495 0.00015 0.00000 0.00566 0.00579 0.96075 D18 -1.16879 0.00020 0.00000 0.00845 0.00846 -1.16034 D19 3.08421 0.00087 0.00000 0.01407 0.01411 3.09832 D20 3.11773 -0.00019 0.00000 0.00009 0.00024 3.11797 D21 0.99398 -0.00015 0.00000 0.00289 0.00290 0.99689 D22 -1.03620 0.00053 0.00000 0.00851 0.00856 -1.02764 D23 -1.03880 -0.00120 0.00000 -0.01519 -0.01511 -1.05391 D24 3.12064 -0.00115 0.00000 -0.01239 -0.01245 3.10819 D25 1.09045 -0.00047 0.00000 -0.00677 -0.00680 1.08366 D26 -0.97656 0.00051 0.00000 0.00047 0.00032 -0.97624 D27 1.25088 -0.00279 0.00000 -0.07067 -0.07017 1.18071 D28 -3.00649 0.00027 0.00000 -0.01834 -0.01856 -3.02505 D29 -3.11894 0.00130 0.00000 0.01225 0.01217 -3.10676 D30 -0.89150 -0.00201 0.00000 -0.05889 -0.05832 -0.94982 D31 1.13432 0.00105 0.00000 -0.00655 -0.00671 1.12761 D32 1.03558 0.00223 0.00000 0.01941 0.01933 1.05490 D33 -3.02017 -0.00107 0.00000 -0.05173 -0.05117 -3.07134 D34 -0.99435 0.00199 0.00000 0.00060 0.00045 -0.99391 D35 -3.08421 -0.00087 0.00000 -0.01408 -0.01411 -3.09832 D36 1.16880 -0.00020 0.00000 -0.00845 -0.00846 1.16034 D37 -0.95495 -0.00015 0.00000 -0.00566 -0.00580 -0.96075 D38 1.03621 -0.00053 0.00000 -0.00851 -0.00856 1.02765 D39 -0.99398 0.00015 0.00000 -0.00289 -0.00291 -0.99688 D40 -3.11772 0.00019 0.00000 -0.00010 -0.00025 -3.11797 D41 -1.09045 0.00047 0.00000 0.00677 0.00679 -1.08365 D42 -3.12063 0.00115 0.00000 0.01239 0.01245 -3.10819 D43 1.03881 0.00120 0.00000 0.01518 0.01510 1.05391 D44 -1.25089 0.00279 0.00000 0.07067 0.07017 -1.18072 D45 0.97655 -0.00051 0.00000 -0.00047 -0.00032 0.97622 D46 3.00647 -0.00027 0.00000 0.01834 0.01856 3.02503 D47 0.89149 0.00201 0.00000 0.05889 0.05832 0.94981 D48 3.11893 -0.00130 0.00000 -0.01225 -0.01217 3.10675 D49 -1.13433 -0.00105 0.00000 0.00656 0.00671 -1.12762 D50 3.02016 0.00107 0.00000 0.05173 0.05117 3.07132 D51 -1.03559 -0.00223 0.00000 -0.01941 -0.01933 -1.05492 D52 0.99434 -0.00199 0.00000 -0.00060 -0.00045 0.99389 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11320 -0.00123 0.00000 -0.01679 -0.01683 2.09637 D55 -2.11180 -0.00002 0.00000 -0.00039 -0.00032 -2.11211 D56 2.11179 0.00002 0.00000 0.00040 0.00032 2.11211 D57 -2.05820 -0.00121 0.00000 -0.01640 -0.01651 -2.07471 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.11320 0.00123 0.00000 0.01680 0.01683 -2.09637 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.05819 0.00121 0.00000 0.01640 0.01651 2.07470 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D63 -2.20450 0.00444 0.00000 0.07607 0.07573 -2.12877 D64 2.10088 0.00324 0.00000 0.04075 0.04059 2.14146 D65 2.20452 -0.00444 0.00000 -0.07607 -0.07573 2.12879 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D67 -1.97779 -0.00121 0.00000 -0.03532 -0.03515 -2.01294 D68 -2.10085 -0.00324 0.00000 -0.04076 -0.04059 -2.14144 D69 1.97783 0.00121 0.00000 0.03531 0.03514 2.01297 D70 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 -1.88074 -0.00143 0.00000 -0.01819 -0.01825 -1.89900 D72 2.29517 -0.00108 0.00000 -0.01875 -0.01959 2.27558 D73 0.19609 -0.00027 0.00000 -0.00337 -0.00323 0.19286 D74 1.88071 0.00143 0.00000 0.01819 0.01826 1.89898 D75 -0.19612 0.00027 0.00000 0.00338 0.00324 -0.19288 D76 -2.29520 0.00108 0.00000 0.01876 0.01959 -2.27561 D77 -0.32232 -0.00047 0.00000 0.00155 0.00137 -0.32096 D78 1.75067 0.00345 0.00000 0.02899 0.02911 1.77978 D79 -2.33031 -0.00479 0.00000 -0.04385 -0.04429 -2.37460 D80 0.32234 0.00047 0.00000 -0.00156 -0.00137 0.32096 D81 -1.75065 -0.00345 0.00000 -0.02900 -0.02912 -1.77977 D82 2.33032 0.00479 0.00000 0.04385 0.04429 2.37461 Item Value Threshold Converged? Maximum Force 0.013040 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.134605 0.001800 NO RMS Displacement 0.023973 0.001200 NO Predicted change in Energy=-4.221565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353641 1.628110 -0.006218 2 1 0 -3.150732 1.009552 -0.410278 3 6 0 -2.353637 2.964701 -0.006198 4 1 0 -3.150725 3.583276 -0.410240 5 6 0 -1.125467 3.588320 0.633596 6 1 0 -1.151366 4.681273 0.607729 7 6 0 -1.125475 1.004465 0.633559 8 1 0 -1.151381 -0.088487 0.607661 9 6 0 -1.029049 1.519684 2.093631 10 1 0 -0.123847 1.115670 2.559566 11 1 0 -1.876928 1.125428 2.663193 12 6 0 -1.029045 3.073059 2.093653 13 1 0 -1.876923 3.467303 2.663225 14 1 0 -0.123841 3.477055 2.559602 15 6 0 0.099954 1.521681 -0.162580 16 1 0 0.081574 1.106770 -1.174122 17 6 0 0.099955 3.071120 -0.162563 18 1 0 0.081563 3.486053 -1.174096 19 8 0 1.364490 1.145262 0.408186 20 8 0 1.364499 3.447525 0.408193 21 6 0 1.980903 2.296390 0.968923 22 1 0 1.858273 2.296385 2.059294 23 1 0 3.037957 2.296389 0.689682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 C 1.336591 2.149709 0.000000 4 H 2.149709 2.573724 1.086845 0.000000 5 C 2.400041 3.441136 1.518762 2.278439 0.000000 6 H 3.338293 4.302945 2.183800 2.497858 1.093566 7 C 1.518762 2.278439 2.400041 3.441136 2.583855 8 H 2.183799 2.497857 3.338293 4.302945 3.676990 9 C 2.485088 3.321345 2.872610 3.876763 2.533823 10 H 3.437706 4.241848 3.869629 4.906202 3.290381 11 H 2.757843 3.328998 3.276557 4.136371 3.278688 12 C 2.872610 3.876762 2.485087 3.321344 1.551309 13 H 3.276555 4.136369 2.757840 3.328995 2.167654 14 H 3.869630 4.906203 3.437707 4.241848 2.173738 15 C 2.460875 3.300089 2.850767 3.857255 2.531116 16 H 2.750648 3.322756 3.278140 4.142987 3.298921 17 C 2.850764 3.857251 2.460872 3.300086 1.550170 18 H 3.278126 4.142970 2.750635 3.322741 2.176035 19 O 3.772184 4.590809 4.160114 5.196239 3.495602 20 O 4.160117 5.196241 3.772185 4.590807 2.504109 21 C 4.492857 5.467341 4.492854 5.467337 3.380986 22 H 4.738475 5.731043 4.738469 5.731033 3.550270 23 H 5.477243 6.416052 5.477242 6.416049 4.359625 6 7 8 9 10 6 H 0.000000 7 C 3.676990 0.000000 8 H 4.769760 1.093566 0.000000 9 C 3.495499 1.551309 2.193009 0.000000 10 H 4.192731 2.173737 2.513117 1.095315 0.000000 11 H 4.170780 2.167655 2.495040 1.094868 1.756169 12 C 2.193008 2.533822 3.495499 1.553375 2.206316 13 H 2.495039 3.278687 4.170779 2.199215 2.934995 14 H 2.513118 3.290382 4.192732 2.206317 2.361385 15 C 3.484566 1.550170 2.179852 2.522923 2.761343 16 H 4.179976 2.176038 2.474584 3.475945 3.739346 17 C 2.179851 2.531117 3.484566 2.961759 3.359146 18 H 2.474584 3.298914 4.179969 3.972166 4.427318 19 O 4.344275 2.504106 2.809188 2.951262 2.616192 20 O 2.809186 3.495612 4.344286 3.505189 3.504444 21 C 3.953383 3.380995 3.953398 3.305761 2.890366 22 H 4.105199 3.550286 4.105225 2.990163 2.360754 23 H 4.821288 4.359631 4.821298 4.372057 3.858441 11 12 13 14 15 11 H 0.000000 12 C 2.199215 0.000000 13 H 2.341874 1.094868 0.000000 14 H 2.934994 1.095315 1.756168 0.000000 15 C 3.471322 2.961756 3.959628 3.359144 0.000000 16 H 4.308256 3.972168 4.912540 4.427318 1.093484 17 C 3.959631 2.522926 3.471323 2.761350 1.549438 18 H 4.912537 3.475945 4.308253 3.739355 2.209583 19 O 3.948702 3.505169 4.580811 3.504423 1.437539 20 O 4.580831 2.951280 3.948718 2.616217 2.373548 21 C 4.373164 3.305756 4.373158 2.890360 2.327754 22 H 3.960753 2.990152 3.960741 2.360734 2.937444 23 H 5.424204 4.372054 5.424200 3.858438 3.155690 16 17 18 19 20 16 H 0.000000 17 C 2.209583 0.000000 18 H 2.379282 1.093484 0.000000 19 O 2.037414 2.373549 3.103034 0.000000 20 O 3.103023 1.437538 2.037412 2.302263 0.000000 21 C 3.100853 2.327753 3.100858 1.421087 1.421085 22 H 3.876445 2.937438 3.876444 2.072454 2.072455 23 H 3.691769 3.155691 3.691779 2.050567 2.050563 21 22 23 21 C 0.000000 22 H 1.097245 0.000000 23 H 1.093315 1.807620 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 -2.027564 -0.668282 -0.668654 2 1 0 -2.824576 -1.286840 -1.072871 3 6 0 -2.027560 0.668309 -0.668637 4 1 0 -2.824567 1.286884 -1.072838 5 6 0 -0.799516 1.291929 -0.028602 6 1 0 -0.825409 2.384882 -0.054476 7 6 0 -0.799526 -1.291927 -0.028634 8 1 0 -0.825427 -2.384879 -0.054536 9 6 0 -0.703388 -0.776705 1.431456 10 1 0 0.201723 -1.180719 1.897571 11 1 0 -1.551379 -1.170959 2.000852 12 6 0 -0.703383 0.776670 1.431475 13 1 0 -1.551372 1.170915 2.000879 14 1 0 0.201729 1.180666 1.897603 15 6 0 0.426061 -0.774712 -0.824532 16 1 0 0.407880 -1.189625 -1.836077 17 6 0 0.426063 0.774726 -0.824518 18 1 0 0.407871 1.189658 -1.836055 19 8 0 1.690485 -1.151132 -0.253516 20 8 0 1.690495 1.151132 -0.253512 21 6 0 2.306787 -0.000003 0.307341 22 1 0 2.183942 -0.000005 1.397688 23 1 0 3.363896 -0.000005 0.028309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131749 1.1749115 1.0760502 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 675.8537877544 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\exo_frame1b3l.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000236 0.000000 Ang= 0.03 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=164757679. 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) = -500.584501307 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 0.002335447 -0.003877012 0.000505509 2 1 -0.000592946 0.000880953 -0.000152802 3 6 0.002335652 0.003877061 0.000505811 4 1 -0.000592976 -0.000880975 -0.000152874 5 6 -0.000828380 0.000367717 -0.001054910 6 1 0.000146345 0.000326944 0.000210914 7 6 -0.000828151 -0.000367513 -0.001054881 8 1 0.000146412 -0.000326969 0.000210912 9 6 -0.000468120 -0.000845055 0.001463119 10 1 0.000187752 0.000446485 -0.000572451 11 1 -0.000096673 0.000523365 0.000120777 12 6 -0.000468005 0.000844996 0.001463297 13 1 -0.000096679 -0.000523330 0.000120829 14 1 0.000187691 -0.000446514 -0.000572559 15 6 0.004579722 -0.002796205 0.001422514 16 1 -0.000661048 0.000472216 -0.000634437 17 6 0.004579779 0.002796106 0.001421976 18 1 -0.000660934 -0.000472311 -0.000634435 19 8 -0.002392434 0.005025108 0.000431623 20 8 -0.002392909 -0.005024696 0.000431962 21 6 -0.008447268 -0.000000235 -0.007950982 22 1 0.001889114 0.000000016 0.002513993 23 1 0.002138609 -0.000000153 0.001957095 ------------------------------------------------------------------- Cartesian Forces: Max 0.008447268 RMS 0.002202808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005117682 RMS 0.000931856 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= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 5.0454D-01 8.6863D-01 Trust test= 1.03D+00 RLast= 2.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01261 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04477 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08430 0.08831 0.09161 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23705 0.24191 Eigenvalues --- 0.25246 0.25776 0.27139 0.27760 0.27794 Eigenvalues --- 0.29958 0.32055 0.32905 0.32923 0.32939 Eigenvalues --- 0.33108 0.33158 0.33250 0.33287 0.33739 Eigenvalues --- 0.34360 0.35016 0.36138 0.36216 0.36267 Eigenvalues --- 0.39366 0.39476 0.51661 RFO step: Lambda=-5.94446042D-04 EMin= 3.65464567D-03 Quartic linear search produced a step of 0.10587. Iteration 1 RMS(Cart)= 0.00902418 RMS(Int)= 0.00009110 Iteration 2 RMS(Cart)= 0.00007526 RMS(Int)= 0.00004028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R2 2.52579 0.00265 -0.00109 0.00539 0.00430 2.53009 R3 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R4 2.05384 -0.00001 0.00174 -0.00053 0.00121 2.05505 R5 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R6 2.06654 0.00032 -0.00271 0.00185 -0.00086 2.06568 R7 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R8 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92857 R9 2.06654 0.00032 -0.00271 0.00185 -0.00086 2.06568 R10 2.93155 0.00115 0.00012 0.00435 0.00445 2.93600 R11 2.92940 -0.00015 -0.00072 -0.00012 -0.00082 2.92857 R12 2.06985 -0.00025 -0.00190 -0.00030 -0.00219 2.06765 R13 2.06900 -0.00005 -0.00175 0.00033 -0.00141 2.06759 R14 2.93545 0.00055 0.00184 0.00092 0.00272 2.93818 R15 2.06900 -0.00005 -0.00175 0.00034 -0.00141 2.06759 R16 2.06985 -0.00025 -0.00190 -0.00030 -0.00219 2.06765 R17 2.06638 0.00042 -0.00267 0.00217 -0.00049 2.06589 R18 2.92801 0.00059 -0.00161 0.00648 0.00487 2.93288 R19 2.71655 -0.00512 -0.00124 -0.01361 -0.01487 2.70168 R20 2.06638 0.00042 -0.00267 0.00217 -0.00049 2.06589 R21 2.71655 -0.00512 -0.00124 -0.01361 -0.01487 2.70168 R22 2.68546 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 R23 2.68546 -0.00402 -0.00349 -0.01166 -0.01511 2.67035 R24 2.07349 0.00229 -0.00038 0.00759 0.00720 2.08070 R25 2.06607 0.00157 -0.00124 0.00549 0.00425 2.07032 A1 2.17625 -0.00116 -0.00286 -0.00803 -0.01089 2.16537 A2 2.11295 0.00103 0.00348 0.00500 0.00848 2.12142 A3 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A4 2.17626 -0.00116 -0.00286 -0.00803 -0.01089 2.16537 A5 1.99393 0.00013 -0.00062 0.00297 0.00234 1.99627 A6 2.11295 0.00103 0.00348 0.00500 0.00848 2.12142 A7 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A8 1.88637 0.00005 0.00131 -0.00059 0.00072 1.88709 A9 1.86075 -0.00064 0.00162 -0.00653 -0.00491 1.85583 A10 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A11 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A12 1.90015 0.00006 -0.00076 -0.00002 -0.00078 1.89937 A13 1.96196 0.00033 -0.00135 0.00450 0.00315 1.96511 A14 1.88637 0.00005 0.00131 -0.00059 0.00072 1.88709 A15 1.86075 -0.00064 0.00162 -0.00653 -0.00492 1.85583 A16 1.93445 -0.00006 0.00034 -0.00009 0.00022 1.93468 A17 1.91774 0.00024 -0.00108 0.00237 0.00129 1.91904 A18 1.90015 0.00006 -0.00076 -0.00002 -0.00078 1.89937 A19 1.90629 -0.00025 -0.00007 -0.00453 -0.00460 1.90170 A20 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90319 A21 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A22 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A23 1.94857 -0.00018 0.00131 -0.00539 -0.00409 1.94448 A24 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A25 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A26 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90319 A27 1.90629 -0.00025 -0.00007 -0.00453 -0.00460 1.90170 A28 1.93916 -0.00030 0.00105 -0.00280 -0.00177 1.93739 A29 1.94857 -0.00018 0.00131 -0.00539 -0.00409 1.94448 A30 1.86072 0.00028 0.00018 0.00474 0.00491 1.86563 A31 1.91262 0.00003 -0.00406 0.00249 -0.00174 1.91088 A32 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91227 A33 1.98679 -0.00029 0.00382 -0.00724 -0.00342 1.98337 A34 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95347 A35 1.85743 0.00069 0.00454 0.00829 0.01291 1.87034 A36 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A37 1.91097 0.00027 -0.00038 0.00170 0.00131 1.91227 A38 1.91262 0.00003 -0.00406 0.00250 -0.00174 1.91088 A39 1.98679 -0.00029 0.00382 -0.00724 -0.00342 1.98337 A40 1.96000 -0.00020 -0.00336 -0.00305 -0.00652 1.95347 A41 1.83573 -0.00052 -0.00007 -0.00251 -0.00262 1.83311 A42 1.85742 0.00069 0.00454 0.00829 0.01291 1.87034 A43 1.90299 -0.00005 -0.00081 -0.00127 -0.00204 1.90095 A44 1.90299 -0.00005 -0.00081 -0.00127 -0.00204 1.90095 A45 1.88843 0.00108 0.00187 0.00324 0.00504 1.89347 A46 1.92158 0.00034 0.00102 0.00510 0.00607 1.92764 A47 1.89504 0.00030 0.00229 0.00479 0.00693 1.90197 A48 1.92158 0.00034 0.00102 0.00510 0.00607 1.92764 A49 1.89504 0.00030 0.00229 0.00479 0.00693 1.90197 A50 1.94106 -0.00226 -0.00801 -0.02236 -0.03035 1.91071 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13050 -0.00015 0.00056 -0.00638 -0.00579 3.12471 D3 -3.13050 0.00015 -0.00056 0.00638 0.00579 -3.12471 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02151 0.00006 0.00086 0.00429 0.00516 0.02667 D6 -2.11900 -0.00011 0.00039 0.00189 0.00230 -2.11669 D7 2.12387 0.00013 -0.00019 0.00559 0.00538 2.12926 D8 -3.13072 -0.00010 0.00134 -0.00192 -0.00060 -3.13133 D9 1.01195 -0.00027 0.00086 -0.00433 -0.00346 1.00849 D10 -1.02837 -0.00004 0.00029 -0.00063 -0.00038 -1.02874 D11 3.13072 0.00010 -0.00134 0.00192 0.00060 3.13133 D12 -1.01195 0.00027 -0.00086 0.00433 0.00346 -1.00849 D13 1.02837 0.00004 -0.00029 0.00063 0.00038 1.02875 D14 -0.02151 -0.00006 -0.00086 -0.00429 -0.00516 -0.02667 D15 2.11900 0.00011 -0.00039 -0.00189 -0.00230 2.11669 D16 -2.12387 -0.00013 0.00019 -0.00559 -0.00539 -2.12925 D17 0.96075 -0.00027 0.00061 -0.00469 -0.00407 0.95668 D18 -1.16034 -0.00019 0.00090 -0.00635 -0.00546 -1.16580 D19 3.09832 -0.00058 0.00149 -0.01287 -0.01137 3.08695 D20 3.11797 0.00014 0.00003 0.00047 0.00051 3.11848 D21 0.99689 0.00022 0.00031 -0.00119 -0.00088 0.99600 D22 -1.02764 -0.00018 0.00091 -0.00770 -0.00679 -1.03443 D23 -1.05391 0.00043 -0.00160 0.00334 0.00175 -1.05216 D24 3.10819 0.00051 -0.00132 0.00168 0.00035 3.10854 D25 1.08366 0.00012 -0.00072 -0.00484 -0.00555 1.07811 D26 -0.97624 -0.00008 0.00003 0.00053 0.00054 -0.97570 D27 1.18071 -0.00014 -0.00743 -0.00051 -0.00789 1.17282 D28 -3.02505 0.00057 -0.00196 0.00707 0.00510 -3.01995 D29 -3.10676 -0.00023 0.00129 -0.00228 -0.00101 -3.10777 D30 -0.94982 -0.00028 -0.00617 -0.00332 -0.00943 -0.95925 D31 1.12761 0.00042 -0.00071 0.00427 0.00355 1.13116 D32 1.05490 -0.00034 0.00205 -0.00363 -0.00159 1.05331 D33 -3.07134 -0.00039 -0.00542 -0.00467 -0.01002 -3.08136 D34 -0.99391 0.00031 0.00005 0.00291 0.00296 -0.99094 D35 -3.09832 0.00058 -0.00149 0.01287 0.01137 -3.08695 D36 1.16034 0.00019 -0.00090 0.00635 0.00546 1.16580 D37 -0.96075 0.00027 -0.00061 0.00469 0.00407 -0.95668 D38 1.02765 0.00018 -0.00091 0.00770 0.00679 1.03444 D39 -0.99688 -0.00022 -0.00031 0.00119 0.00088 -0.99600 D40 -3.11797 -0.00014 -0.00003 -0.00047 -0.00051 -3.11848 D41 -1.08365 -0.00012 0.00072 0.00483 0.00555 -1.07810 D42 -3.10819 -0.00051 0.00132 -0.00168 -0.00036 -3.10854 D43 1.05391 -0.00043 0.00160 -0.00334 -0.00175 1.05216 D44 -1.18072 0.00014 0.00743 0.00052 0.00789 -1.17283 D45 0.97622 0.00008 -0.00003 -0.00053 -0.00053 0.97569 D46 3.02503 -0.00057 0.00196 -0.00707 -0.00509 3.01994 D47 0.94981 0.00028 0.00617 0.00333 0.00944 0.95925 D48 3.10675 0.00023 -0.00129 0.00228 0.00101 3.10777 D49 -1.12762 -0.00042 0.00071 -0.00426 -0.00354 -1.13117 D50 3.07132 0.00039 0.00542 0.00468 0.01002 3.08135 D51 -1.05492 0.00034 -0.00205 0.00363 0.00160 -1.05332 D52 0.99389 -0.00031 -0.00005 -0.00291 -0.00296 0.99094 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.09637 0.00033 -0.00178 0.00717 0.00538 2.10175 D55 -2.11211 0.00036 -0.00003 0.00773 0.00770 -2.10442 D56 2.11211 -0.00036 0.00003 -0.00773 -0.00770 2.10441 D57 -2.07471 -0.00003 -0.00175 -0.00056 -0.00232 -2.07703 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.09637 -0.00033 0.00178 -0.00717 -0.00538 -2.10175 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.07470 0.00003 0.00175 0.00056 0.00232 2.07702 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12877 -0.00009 0.00802 -0.00232 0.00565 -2.12312 D64 2.14146 -0.00050 0.00430 -0.00921 -0.00493 2.13653 D65 2.12879 0.00009 -0.00802 0.00232 -0.00566 2.12313 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D67 -2.01294 -0.00042 -0.00372 -0.00689 -0.01059 -2.02353 D68 -2.14144 0.00050 -0.00430 0.00920 0.00492 -2.13652 D69 2.01297 0.00042 0.00372 0.00688 0.01058 2.02354 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 -1.89900 0.00016 -0.00193 0.01028 0.00832 -1.89068 D72 2.27558 -0.00018 -0.00207 0.00584 0.00364 2.27923 D73 0.19286 -0.00002 -0.00034 0.00661 0.00627 0.19912 D74 1.89898 -0.00016 0.00193 -0.01027 -0.00831 1.89067 D75 -0.19288 0.00002 0.00034 -0.00660 -0.00625 -0.19914 D76 -2.27561 0.00018 0.00207 -0.00583 -0.00363 -2.27924 D77 -0.32096 -0.00026 0.00015 -0.01222 -0.01212 -0.33308 D78 1.77978 0.00102 0.00308 -0.00097 0.00215 1.78194 D79 -2.37460 -0.00137 -0.00469 -0.02232 -0.02710 -2.40170 D80 0.32096 0.00026 -0.00015 0.01222 0.01212 0.33308 D81 -1.77977 -0.00102 -0.00308 0.00097 -0.00216 -1.78193 D82 2.37461 0.00137 0.00469 0.02231 0.02709 2.40171 Item Value Threshold Converged? Maximum Force 0.005118 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.060047 0.001800 NO RMS Displacement 0.009039 0.001200 NO Predicted change in Energy=-3.418841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345799 1.626971 -0.007239 2 1 0 -3.151100 1.017818 -0.411030 3 6 0 -2.345796 2.965838 -0.007220 4 1 0 -3.151095 3.575006 -0.410994 5 6 0 -1.122401 3.591374 0.632271 6 1 0 -1.147754 4.683904 0.607343 7 6 0 -1.122407 1.001412 0.632235 8 1 0 -1.147765 -0.091117 0.607277 9 6 0 -1.023046 1.518965 2.093790 10 1 0 -0.112894 1.119543 2.551243 11 1 0 -1.866737 1.126787 2.669536 12 6 0 -1.023042 3.073781 2.093812 13 1 0 -1.866733 3.465946 2.669567 14 1 0 -0.112890 3.473187 2.551277 15 6 0 0.100189 1.520394 -0.166261 16 1 0 0.073580 1.112191 -1.180064 17 6 0 0.100190 3.072409 -0.166243 18 1 0 0.073576 3.480637 -1.180035 19 8 0 1.357264 1.149653 0.404939 20 8 0 1.357270 3.443133 0.404957 21 6 0 1.960032 2.296387 0.969293 22 1 0 1.837271 2.296378 2.063485 23 1 0 3.027195 2.296387 0.721458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087486 0.000000 3 C 1.338868 2.146243 0.000000 4 H 2.146244 2.557188 1.087486 0.000000 5 C 2.400949 3.439082 1.515565 2.281287 0.000000 6 H 3.340339 4.300078 2.182829 2.506001 1.093109 7 C 1.515565 2.281287 2.400949 3.439082 2.589962 8 H 2.182829 2.506001 3.340339 4.300078 3.682663 9 C 2.485088 3.324739 2.873562 3.876834 2.537871 10 H 3.433537 4.244538 3.865280 4.902531 3.288086 11 H 2.764924 3.339363 3.282777 4.139204 3.283089 12 C 2.873561 3.876834 2.485088 3.324739 1.553666 13 H 3.282777 4.139204 2.764923 3.339362 2.172634 14 H 3.865281 4.902532 3.433537 4.244538 2.171558 15 C 2.453467 3.298996 2.845601 3.853851 2.534036 16 H 2.737501 3.316457 3.265724 4.129826 3.295646 17 C 2.845599 3.853849 2.453466 3.298994 1.549735 18 H 3.265717 4.129817 2.737494 3.316449 2.174184 19 O 3.756380 4.583506 4.145004 5.183954 3.487466 20 O 4.145005 5.183955 3.756381 4.583506 2.494477 21 C 4.465636 5.446439 4.465635 5.446437 3.360352 22 H 4.715302 5.713299 4.715300 5.713295 3.533419 23 H 5.463348 6.410039 5.463348 6.410037 4.347884 6 7 8 9 10 6 H 0.000000 7 C 3.682663 0.000000 8 H 4.775022 1.093109 0.000000 9 C 3.498846 1.553666 2.194912 0.000000 10 H 4.189792 2.171557 2.513097 1.094156 0.000000 11 H 4.174046 2.172634 2.500624 1.094121 1.757843 12 C 2.194912 2.537871 3.498846 1.554816 2.203783 13 H 2.500624 3.283089 4.174045 2.198650 2.931818 14 H 2.513098 3.288087 4.189793 2.203783 2.353644 15 C 3.487638 1.549735 2.180073 2.523785 2.755161 16 H 4.176556 2.174186 2.476736 3.476518 3.735971 17 C 2.180073 2.534036 3.487638 2.963545 3.353180 18 H 2.476736 3.295642 4.176552 3.970979 4.419499 19 O 4.336706 2.494475 2.802788 2.941850 2.601709 20 O 2.802788 3.487471 4.336711 3.495781 3.488122 21 C 3.935680 3.360356 3.935687 3.281407 2.860864 22 H 4.090356 3.533427 4.090368 2.964237 2.329376 23 H 4.810765 4.347886 4.810769 4.346508 3.820109 11 12 13 14 15 11 H 0.000000 12 C 2.198650 0.000000 13 H 2.339159 1.094121 0.000000 14 H 2.931818 1.094156 1.757842 0.000000 15 C 3.473538 2.963543 3.961802 3.353179 0.000000 16 H 4.310970 3.970980 4.911684 4.419500 1.093222 17 C 3.961803 2.523787 3.473539 2.755165 1.552014 18 H 4.911682 3.476518 4.310969 3.735975 2.207034 19 O 3.939936 3.495771 4.570329 3.488112 1.429670 20 O 4.570339 2.941860 3.939946 2.601722 2.367165 21 C 4.347752 3.281404 4.347749 2.860862 2.313150 22 H 3.931274 2.964232 3.931268 2.329367 2.931105 23 H 5.395696 4.346506 5.395695 3.820108 3.155562 16 17 18 19 20 16 H 0.000000 17 C 2.207034 0.000000 18 H 2.368447 1.093222 0.000000 19 O 2.039971 2.367165 3.097335 0.000000 20 O 3.097329 1.429670 2.039970 2.293480 0.000000 21 C 3.095280 2.313149 3.095283 1.413090 1.413090 22 H 3.877308 2.931102 3.877308 2.072718 2.072719 23 H 3.707013 3.155563 3.707019 2.050330 2.050329 21 22 23 21 C 0.000000 22 H 1.101057 0.000000 23 H 1.095564 1.793587 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 -2.020114 -0.669427 -0.665977 2 1 0 -2.825824 -1.278583 -1.068947 3 6 0 -2.020112 0.669440 -0.665968 4 1 0 -2.825820 1.278604 -1.068931 5 6 0 -0.796070 1.294981 -0.027723 6 1 0 -0.821449 2.387512 -0.052633 7 6 0 -0.796074 -1.294980 -0.027740 8 1 0 -0.821457 -2.387510 -0.052664 9 6 0 -0.695232 -0.777417 1.433711 10 1 0 0.215384 -1.176835 1.890243 11 1 0 -1.538339 -1.169591 2.010314 12 6 0 -0.695229 0.777399 1.433720 13 1 0 -1.538336 1.169568 2.010328 14 1 0 0.215386 1.176809 1.890259 15 6 0 0.425711 -0.776003 -0.827479 16 1 0 0.398075 -1.184215 -1.841251 17 6 0 0.425712 0.776011 -0.827471 18 1 0 0.398070 1.184232 -1.841239 19 8 0 1.683364 -1.146740 -0.257550 20 8 0 1.683370 1.146740 -0.257549 21 6 0 2.286704 -0.000001 0.306184 22 1 0 2.165053 -0.000003 1.400500 23 1 0 3.353615 -0.000003 0.057267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115814 1.1830420 1.0837461 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 677.1241853207 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\exo_frame1b3l.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000773 -0.000001 Ang= 0.09 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=164757679. 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) = -500.584850261 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027490 -0.001073020 0.000235494 2 1 0.000189750 0.000435440 0.000045886 3 6 -0.000027419 0.001073034 0.000235567 4 1 0.000189732 -0.000435433 0.000045869 5 6 -0.001110865 -0.000597272 -0.000412650 6 1 0.000148629 0.000606525 0.000173083 7 6 -0.001110810 0.000597330 -0.000412594 8 1 0.000148643 -0.000606519 0.000173064 9 6 -0.000145207 0.000262927 -0.000115719 10 1 0.000332387 -0.000114635 0.000193735 11 1 -0.000318352 0.000008080 0.000062768 12 6 -0.000145197 -0.000262894 -0.000115611 13 1 -0.000318317 -0.000008121 0.000062738 14 1 0.000332396 0.000114611 0.000193672 15 6 0.000804510 -0.001270324 0.000980889 16 1 0.000138890 -0.000282049 -0.000626827 17 6 0.000804559 0.001270167 0.000980800 18 1 0.000138975 0.000282035 -0.000626916 19 8 -0.000552516 0.001259436 -0.000662730 20 8 -0.000552673 -0.001259194 -0.000662450 21 6 0.000285088 -0.000000199 -0.000579831 22 1 -0.000042049 0.000000090 0.000824759 23 1 0.000837335 -0.000000015 0.000007004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270324 RMS 0.000562900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841741 RMS 0.000283164 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= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 8.4853D-01 2.5549D-01 Trust test= 1.02D+00 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01128 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03617 Eigenvalues --- 0.04183 0.04407 0.04465 0.04930 0.04972 Eigenvalues --- 0.05200 0.05205 0.05546 0.06555 0.06885 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08459 0.08763 0.08871 0.10193 0.10269 Eigenvalues --- 0.11830 0.12032 0.12238 0.14975 0.15985 Eigenvalues --- 0.16309 0.19024 0.20801 0.23681 0.24185 Eigenvalues --- 0.25477 0.25785 0.27284 0.27767 0.27806 Eigenvalues --- 0.30069 0.32623 0.32905 0.32939 0.32939 Eigenvalues --- 0.33110 0.33158 0.33253 0.33287 0.33734 Eigenvalues --- 0.34298 0.35731 0.36101 0.36216 0.36760 Eigenvalues --- 0.38189 0.39346 0.51233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.66163480D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02738 -0.02738 Iteration 1 RMS(Cart)= 0.00484079 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R2 2.53009 0.00053 0.00012 0.00130 0.00141 2.53151 R3 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R4 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R5 2.86400 -0.00029 -0.00017 -0.00112 -0.00128 2.86272 R6 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R7 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R8 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R9 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R10 2.93600 0.00016 0.00012 0.00074 0.00086 2.93686 R11 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R12 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R13 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R14 2.93818 -0.00005 0.00007 -0.00017 -0.00009 2.93808 R15 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R16 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R17 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R18 2.93288 0.00083 0.00013 0.00307 0.00320 2.93608 R19 2.70168 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 R20 2.06589 0.00068 -0.00001 0.00188 0.00186 2.06775 R21 2.70168 -0.00042 -0.00041 -0.00196 -0.00236 2.69932 R22 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R23 2.67035 -0.00015 -0.00041 -0.00141 -0.00182 2.66853 R24 2.08070 0.00082 0.00020 0.00283 0.00302 2.08372 R25 2.07032 0.00081 0.00012 0.00258 0.00270 2.07301 A1 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A2 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A3 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A4 2.16537 -0.00029 -0.00030 -0.00260 -0.00290 2.16247 A5 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A6 2.12142 0.00024 0.00023 0.00224 0.00247 2.12390 A7 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A8 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A9 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85578 A10 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A11 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A12 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A13 1.96511 0.00014 0.00009 0.00201 0.00209 1.96720 A14 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88542 A15 1.85583 0.00005 -0.00013 0.00009 -0.00005 1.85578 A16 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A17 1.91904 -0.00010 0.00004 -0.00030 -0.00027 1.91877 A18 1.89937 0.00022 -0.00002 0.00141 0.00139 1.90076 A19 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A20 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A21 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A22 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A23 1.94448 -0.00007 -0.00011 0.00031 0.00020 1.94467 A24 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A25 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A26 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A27 1.90170 0.00002 -0.00013 0.00079 0.00067 1.90236 A28 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A29 1.94448 -0.00007 -0.00011 0.00031 0.00020 1.94467 A30 1.86563 0.00006 0.00013 0.00103 0.00117 1.86680 A31 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A32 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A33 1.98337 0.00071 -0.00009 0.00578 0.00569 1.98906 A34 1.95347 0.00017 -0.00018 -0.00120 -0.00138 1.95209 A35 1.87034 -0.00020 0.00035 -0.00148 -0.00113 1.86920 A36 1.83311 -0.00041 -0.00007 -0.00173 -0.00181 1.83130 A37 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A38 1.91088 -0.00011 -0.00005 -0.00088 -0.00093 1.90995 A39 1.98337 0.00070 -0.00009 0.00578 0.00569 1.98906 A40 1.95347 0.00017 -0.00018 -0.00120 -0.00138 1.95209 A41 1.83311 -0.00041 -0.00007 -0.00173 -0.00181 1.83130 A42 1.87034 -0.00020 0.00035 -0.00148 -0.00113 1.86920 A43 1.90095 0.00084 -0.00006 0.00366 0.00361 1.90456 A44 1.90095 0.00084 -0.00006 0.00366 0.00361 1.90456 A45 1.89347 -0.00082 0.00014 -0.00301 -0.00287 1.89060 A46 1.92764 0.00015 0.00017 0.00036 0.00052 1.92816 A47 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A48 1.92764 0.00015 0.00017 0.00035 0.00052 1.92816 A49 1.90197 0.00033 0.00019 0.00261 0.00280 1.90477 A50 1.91071 -0.00013 -0.00083 -0.00284 -0.00367 1.90704 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12471 -0.00002 -0.00016 0.00127 0.00111 3.12582 D3 -3.12471 0.00002 0.00016 -0.00127 -0.00111 -3.12582 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02667 -0.00008 0.00014 -0.00236 -0.00222 0.02445 D6 -2.11669 0.00007 0.00006 -0.00065 -0.00058 -2.11728 D7 2.12926 -0.00009 0.00015 -0.00150 -0.00135 2.12790 D8 -3.13133 -0.00011 -0.00002 -0.00118 -0.00120 -3.13252 D9 1.00849 0.00004 -0.00009 0.00053 0.00044 1.00893 D10 -1.02874 -0.00012 -0.00001 -0.00032 -0.00033 -1.02908 D11 3.13133 0.00011 0.00002 0.00118 0.00120 3.13252 D12 -1.00849 -0.00004 0.00009 -0.00053 -0.00044 -1.00893 D13 1.02875 0.00012 0.00001 0.00032 0.00033 1.02908 D14 -0.02667 0.00008 -0.00014 0.00236 0.00222 -0.02445 D15 2.11669 -0.00007 -0.00006 0.00065 0.00059 2.11728 D16 -2.12925 0.00009 -0.00015 0.00150 0.00135 -2.12790 D17 0.95668 0.00005 -0.00011 0.00041 0.00030 0.95699 D18 -1.16580 0.00009 -0.00015 0.00268 0.00253 -1.16327 D19 3.08695 0.00004 -0.00031 0.00152 0.00121 3.08816 D20 3.11848 0.00002 0.00001 0.00084 0.00085 3.11934 D21 0.99600 0.00006 -0.00002 0.00310 0.00308 0.99908 D22 -1.03443 0.00001 -0.00019 0.00195 0.00176 -1.03267 D23 -1.05216 0.00001 0.00005 0.00047 0.00052 -1.05164 D24 3.10854 0.00005 0.00001 0.00273 0.00274 3.11129 D25 1.07811 0.00000 -0.00015 0.00158 0.00143 1.07954 D26 -0.97570 0.00001 0.00001 0.00023 0.00024 -0.97545 D27 1.17282 0.00005 -0.00022 -0.00217 -0.00238 1.17044 D28 -3.01995 0.00018 0.00014 -0.00087 -0.00074 -3.02069 D29 -3.10777 -0.00013 -0.00003 -0.00208 -0.00211 -3.10988 D30 -0.95925 -0.00009 -0.00026 -0.00447 -0.00473 -0.96398 D31 1.13116 0.00004 0.00010 -0.00318 -0.00308 1.12808 D32 1.05331 -0.00015 -0.00004 -0.00101 -0.00105 1.05226 D33 -3.08136 -0.00012 -0.00027 -0.00340 -0.00367 -3.08503 D34 -0.99094 0.00002 0.00008 -0.00210 -0.00202 -0.99297 D35 -3.08695 -0.00004 0.00031 -0.00153 -0.00121 -3.08816 D36 1.16580 -0.00009 0.00015 -0.00268 -0.00253 1.16327 D37 -0.95668 -0.00005 0.00011 -0.00041 -0.00030 -0.95699 D38 1.03444 -0.00001 0.00019 -0.00195 -0.00176 1.03267 D39 -0.99600 -0.00006 0.00002 -0.00310 -0.00308 -0.99908 D40 -3.11848 -0.00002 -0.00001 -0.00084 -0.00085 -3.11934 D41 -1.07810 0.00000 0.00015 -0.00158 -0.00143 -1.07954 D42 -3.10854 -0.00005 -0.00001 -0.00274 -0.00274 -3.11129 D43 1.05216 -0.00001 -0.00005 -0.00047 -0.00052 1.05164 D44 -1.17283 -0.00005 0.00022 0.00217 0.00239 -1.17044 D45 0.97569 -0.00001 -0.00001 -0.00022 -0.00024 0.97545 D46 3.01994 -0.00018 -0.00014 0.00088 0.00074 3.02068 D47 0.95925 0.00009 0.00026 0.00447 0.00473 0.96398 D48 3.10777 0.00013 0.00003 0.00208 0.00211 3.10987 D49 -1.13117 -0.00004 -0.00010 0.00318 0.00308 -1.12808 D50 3.08135 0.00012 0.00027 0.00340 0.00368 3.08502 D51 -1.05332 0.00015 0.00004 0.00101 0.00105 -1.05227 D52 0.99094 -0.00002 -0.00008 0.00211 0.00203 0.99296 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10175 -0.00005 0.00015 -0.00192 -0.00177 2.09998 D55 -2.10442 -0.00005 0.00021 -0.00143 -0.00122 -2.10564 D56 2.10441 0.00005 -0.00021 0.00143 0.00122 2.10564 D57 -2.07703 0.00000 -0.00006 -0.00049 -0.00055 -2.07757 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.10175 0.00005 -0.00015 0.00192 0.00177 -2.09998 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.07702 0.00000 0.00006 0.00049 0.00055 2.07757 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12312 0.00013 0.00015 0.00225 0.00240 -2.12071 D64 2.13653 0.00052 -0.00013 0.00560 0.00546 2.14200 D65 2.12313 -0.00013 -0.00016 -0.00225 -0.00241 2.12072 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02353 0.00039 -0.00029 0.00335 0.00306 -2.02047 D68 -2.13652 -0.00052 0.00013 -0.00561 -0.00547 -2.14199 D69 2.02354 -0.00039 0.00029 -0.00336 -0.00306 2.02048 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89068 0.00006 0.00023 -0.00252 -0.00229 -1.89297 D72 2.27923 -0.00011 0.00010 -0.00398 -0.00388 2.27534 D73 0.19912 0.00000 0.00017 -0.00102 -0.00085 0.19828 D74 1.89067 -0.00006 -0.00023 0.00252 0.00229 1.89296 D75 -0.19914 0.00000 -0.00017 0.00103 0.00086 -0.19828 D76 -2.27924 0.00011 -0.00010 0.00399 0.00389 -2.27535 D77 -0.33308 0.00015 -0.00033 0.00231 0.00198 -0.33110 D78 1.78194 -0.00010 0.00006 0.00105 0.00111 1.78305 D79 -2.40170 0.00004 -0.00074 -0.00058 -0.00132 -2.40302 D80 0.33308 -0.00015 0.00033 -0.00232 -0.00198 0.33110 D81 -1.78193 0.00010 -0.00006 -0.00106 -0.00112 -1.78304 D82 2.40171 -0.00004 0.00074 0.00058 0.00132 2.40302 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.027616 0.001800 NO RMS Displacement 0.004838 0.001200 NO Predicted change in Energy=-3.139357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345127 1.626597 -0.006823 2 1 0 -3.150654 1.020323 -0.413211 3 6 0 -2.345125 2.966211 -0.006805 4 1 0 -3.150650 3.572498 -0.413177 5 6 0 -1.123391 3.592078 0.633928 6 1 0 -1.147703 4.685505 0.610858 7 6 0 -1.123395 1.000708 0.633893 8 1 0 -1.147711 -0.092718 0.610794 9 6 0 -1.028298 1.518991 2.095957 10 1 0 -0.119723 1.119194 2.557348 11 1 0 -1.875443 1.128326 2.668245 12 6 0 -1.028295 3.073757 2.095977 13 1 0 -1.875439 3.464409 2.668276 14 1 0 -0.119720 3.473538 2.557380 15 6 0 0.101630 1.519548 -0.163989 16 1 0 0.073818 1.112378 -1.179239 17 6 0 0.101632 3.073256 -0.163969 18 1 0 0.073818 3.480452 -1.179208 19 8 0 1.360603 1.151622 0.401694 20 8 0 1.360608 3.441164 0.401719 21 6 0 1.967942 2.296386 0.962720 22 1 0 1.851885 2.296374 2.059252 23 1 0 3.035846 2.296387 0.711778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087011 0.000000 3 C 1.339615 2.144883 0.000000 4 H 2.144883 2.552175 1.087011 0.000000 5 C 2.401316 3.438055 1.514887 2.281796 0.000000 6 H 3.342495 4.300475 2.184330 2.509826 1.093940 7 C 1.514887 2.281796 2.401316 3.438055 2.591370 8 H 2.184330 2.509826 3.342495 4.300475 3.684949 9 C 2.483405 3.324002 2.872296 3.875180 2.538555 10 H 3.432907 4.245060 3.865069 4.901962 3.289688 11 H 2.761315 3.336645 3.279377 4.134645 3.282393 12 C 2.872296 3.875180 2.483405 3.324002 1.554120 13 H 3.279377 4.134645 2.761315 3.336644 2.172659 14 H 3.865070 4.901962 3.432907 4.245060 2.172803 15 C 2.454135 3.299802 2.846779 3.854092 2.536283 16 H 2.736837 3.315493 3.265361 4.127497 3.296937 17 C 2.846778 3.854091 2.454135 3.299801 1.551289 18 H 3.265358 4.127494 2.736834 3.315490 2.175599 19 O 3.758313 4.586148 4.146326 5.184212 3.489984 20 O 4.146327 5.184213 3.758314 4.586147 2.499389 21 C 4.471152 5.451748 4.471151 5.451747 3.367976 22 H 4.725693 5.724227 4.725692 5.724225 3.544385 23 H 5.469906 6.416130 5.469906 6.416129 4.357078 6 7 8 9 10 6 H 0.000000 7 C 3.684949 0.000000 8 H 4.778223 1.093940 0.000000 9 C 3.499512 1.554120 2.194896 0.000000 10 H 4.190959 2.172803 2.512879 1.094635 0.000000 11 H 4.173244 2.172659 2.500728 1.094435 1.759242 12 C 2.194896 2.538555 3.499512 1.554766 2.204241 13 H 2.500728 3.282393 4.173244 2.197692 2.931701 14 H 2.512879 3.289689 4.190959 2.204241 2.354343 15 C 3.490631 1.551289 2.181867 2.526676 2.759521 16 H 4.178970 2.175600 2.479639 3.479497 3.741602 17 C 2.181867 2.536283 3.490631 2.966437 3.357517 18 H 2.479638 3.296936 4.178969 3.973499 4.424347 19 O 4.338626 2.499387 2.807800 2.951666 2.615198 20 O 2.807801 3.489986 4.338628 3.503150 3.497093 21 C 3.941947 3.367978 3.941949 3.296365 2.878709 22 H 4.099186 3.544389 4.099191 2.983475 2.349700 23 H 4.818729 4.357079 4.818731 4.363205 3.840511 11 12 13 14 15 11 H 0.000000 12 C 2.197692 0.000000 13 H 2.336083 1.094435 0.000000 14 H 2.931701 1.094635 1.759241 0.000000 15 C 3.476121 2.966436 3.963964 3.357517 0.000000 16 H 4.313120 3.973499 4.912740 4.424347 1.094209 17 C 3.963964 2.526677 3.476122 2.759522 1.553708 18 H 4.912739 3.479497 4.313119 3.741603 2.208300 19 O 3.950922 3.503146 4.578028 3.497089 1.428418 20 O 4.578032 2.951670 3.950926 2.615204 2.365937 21 C 4.364033 3.296364 4.364032 2.878708 2.314319 22 H 3.953249 2.983473 3.953247 2.349696 2.934221 23 H 5.414137 4.363205 5.414137 3.840511 3.159125 16 17 18 19 20 16 H 0.000000 17 C 2.208299 0.000000 18 H 2.368073 1.094208 0.000000 19 O 2.038799 2.365938 3.094918 0.000000 20 O 3.094915 1.428418 2.038799 2.289543 0.000000 21 C 3.094765 2.314319 3.094766 1.412125 1.412125 22 H 3.879586 2.934220 3.879586 2.073479 2.073479 23 H 3.708292 3.159125 3.708294 2.052579 2.052578 21 22 23 21 C 0.000000 22 H 1.102657 0.000000 23 H 1.096991 1.793725 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 -2.017709 -0.669805 -0.672286 2 1 0 -2.822259 -1.276083 -1.080598 3 6 0 -2.017708 0.669810 -0.672282 4 1 0 -2.822257 1.276092 -1.080591 5 6 0 -0.797514 1.295685 -0.028629 6 1 0 -0.821772 2.389112 -0.051769 7 6 0 -0.797516 -1.295685 -0.028636 8 1 0 -0.821775 -2.389111 -0.051781 9 6 0 -0.705925 -0.777387 1.433646 10 1 0 0.201541 -1.177177 1.897218 11 1 0 -1.554439 -1.168046 2.003905 12 6 0 -0.705924 0.777379 1.433650 13 1 0 -1.554437 1.168037 2.003911 14 1 0 0.201543 1.177166 1.897225 15 6 0 0.429418 -0.776852 -0.823584 16 1 0 0.404041 -1.184033 -1.838894 17 6 0 0.429419 0.776856 -0.823581 18 1 0 0.404039 1.184040 -1.838888 19 8 0 1.687031 -1.144771 -0.254881 20 8 0 1.687034 1.144771 -0.254880 21 6 0 2.293023 -0.000001 0.307588 22 1 0 2.174337 -0.000001 1.403838 23 1 0 3.361525 -0.000001 0.059206 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116228 1.1797057 1.0812200 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 676.7341105781 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\exo_frame1b3l.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 0.001528 0.000000 Ang= 0.18 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=164757679. 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) = -500.584876130 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 0.000076093 0.000008261 0.000005424 2 1 0.000061264 0.000054527 0.000022188 3 6 0.000076107 -0.000008239 0.000005444 4 1 0.000061261 -0.000054522 0.000022193 5 6 -0.000165285 -0.000129796 -0.000055738 6 1 0.000028028 0.000069428 0.000038422 7 6 -0.000165281 0.000129824 -0.000055687 8 1 0.000028036 -0.000069430 0.000038412 9 6 0.000081406 0.000175432 -0.000143271 10 1 0.000136000 -0.000009957 0.000080201 11 1 -0.000028255 -0.000072505 0.000014778 12 6 0.000081420 -0.000175418 -0.000143204 13 1 -0.000028253 0.000072479 0.000014766 14 1 0.000136007 0.000009945 0.000080164 15 6 0.000171395 -0.000357534 0.000059228 16 1 -0.000000421 -0.000110315 -0.000044114 17 6 0.000171390 0.000357502 0.000059156 18 1 -0.000000390 0.000110278 -0.000044159 19 8 -0.000253989 -0.000255289 -0.000148433 20 8 -0.000254108 0.000255437 -0.000148308 21 6 0.000053542 -0.000000116 0.000600489 22 1 -0.000148076 0.000000033 0.000008765 23 1 -0.000117890 -0.000000025 -0.000266717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600489 RMS 0.000144313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329869 RMS 0.000089310 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.59D-05 DEPred=-3.14D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6561D-02 Trust test= 8.24D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04929 0.04931 Eigenvalues --- 0.05187 0.05198 0.05732 0.06550 0.06889 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08134 Eigenvalues --- 0.08173 0.08871 0.09504 0.10262 0.10290 Eigenvalues --- 0.11818 0.11997 0.12224 0.14574 0.15987 Eigenvalues --- 0.16330 0.19028 0.21036 0.23986 0.24198 Eigenvalues --- 0.25494 0.25788 0.27743 0.27808 0.28344 Eigenvalues --- 0.30260 0.32560 0.32905 0.32939 0.32945 Eigenvalues --- 0.33054 0.33148 0.33158 0.33287 0.33478 Eigenvalues --- 0.33874 0.35276 0.36093 0.36216 0.36237 Eigenvalues --- 0.38317 0.39349 0.51070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83425598D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84471 0.16797 -0.01268 Iteration 1 RMS(Cart)= 0.00206791 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05415 -0.00008 0.00015 -0.00040 -0.00025 2.05391 R2 2.53151 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R3 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R4 2.05415 -0.00008 0.00015 -0.00040 -0.00025 2.05391 R5 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R8 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R11 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R12 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R13 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R14 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R15 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R16 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R17 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R18 2.93608 0.00033 -0.00044 0.00217 0.00174 2.93782 R19 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R20 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R21 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R22 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R23 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R24 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R25 2.07301 -0.00005 -0.00037 0.00035 -0.00001 2.07300 A1 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A2 2.12390 0.00000 -0.00028 0.00040 0.00012 2.12402 A3 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A4 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A5 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A6 2.12390 0.00000 -0.00028 0.00040 0.00012 2.12402 A7 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A8 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A9 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85622 A10 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A11 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A12 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A13 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A14 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A15 1.85578 0.00003 -0.00005 0.00049 0.00043 1.85622 A16 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A17 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A18 1.90076 -0.00012 -0.00023 -0.00088 -0.00111 1.89965 A19 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A20 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A21 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A22 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A23 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A24 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A25 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A26 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A27 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A28 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A29 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A30 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A31 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A32 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A33 1.98906 -0.00018 -0.00093 -0.00029 -0.00121 1.98784 A34 1.95209 0.00001 0.00013 0.00084 0.00097 1.95306 A35 1.86920 0.00004 0.00034 -0.00003 0.00031 1.86951 A36 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.90995 0.00006 0.00012 0.00025 0.00037 1.91033 A39 1.98906 -0.00018 -0.00093 -0.00029 -0.00121 1.98784 A40 1.95209 0.00001 0.00013 0.00084 0.00097 1.95306 A41 1.83130 0.00009 0.00025 -0.00041 -0.00016 1.83114 A42 1.86920 0.00004 0.00034 -0.00003 0.00031 1.86951 A43 1.90456 -0.00019 -0.00059 0.00034 -0.00025 1.90431 A44 1.90456 -0.00019 -0.00059 0.00034 -0.00025 1.90431 A45 1.89060 0.00017 0.00051 -0.00057 -0.00007 1.89054 A46 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A47 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A48 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A49 1.90477 -0.00016 -0.00035 -0.00085 -0.00119 1.90358 A50 1.90704 0.00022 0.00019 0.00150 0.00168 1.90873 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D3 -3.12582 0.00003 0.00025 -0.00054 -0.00029 -3.12611 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02445 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D6 -2.11728 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D7 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D8 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D9 1.00893 -0.00009 -0.00011 -0.00057 -0.00069 1.00824 D10 -1.02908 0.00000 0.00005 0.00000 0.00005 -1.02903 D11 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D12 -1.00893 0.00009 0.00011 0.00057 0.00069 -1.00824 D13 1.02908 0.00000 -0.00005 0.00000 -0.00005 1.02903 D14 -0.02445 0.00001 -0.00041 0.00108 0.00067 -0.02378 D15 2.11728 0.00006 -0.00012 0.00109 0.00097 2.11824 D16 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D17 0.95699 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D18 -1.16327 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D19 3.08816 -0.00005 -0.00033 -0.00053 -0.00087 3.08730 D20 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D21 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D22 -1.03267 0.00002 -0.00036 0.00029 -0.00007 -1.03275 D23 -1.05164 -0.00008 -0.00006 -0.00088 -0.00094 -1.05258 D24 3.11129 -0.00006 -0.00042 -0.00084 -0.00126 3.11002 D25 1.07954 -0.00006 -0.00029 -0.00086 -0.00116 1.07838 D26 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97520 D27 1.17044 0.00006 0.00027 0.00127 0.00154 1.17198 D28 -3.02069 0.00005 0.00018 0.00122 0.00140 -3.01929 D29 -3.10988 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D30 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D31 1.12808 -0.00001 0.00052 0.00010 0.00062 1.12870 D32 1.05226 0.00005 0.00014 0.00058 0.00072 1.05299 D33 -3.08503 0.00008 0.00044 0.00156 0.00200 -3.08303 D34 -0.99297 0.00006 0.00035 0.00151 0.00186 -0.99111 D35 -3.08816 0.00005 0.00033 0.00053 0.00087 -3.08730 D36 1.16327 0.00006 0.00046 0.00051 0.00097 1.16425 D37 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D38 1.03267 -0.00002 0.00036 -0.00029 0.00007 1.03275 D39 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D40 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D41 -1.07954 0.00006 0.00029 0.00086 0.00116 -1.07838 D42 -3.11129 0.00006 0.00042 0.00084 0.00126 -3.11002 D43 1.05164 0.00008 0.00006 0.00088 0.00094 1.05258 D44 -1.17044 -0.00006 -0.00027 -0.00127 -0.00154 -1.17198 D45 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D46 3.02068 -0.00005 -0.00018 -0.00122 -0.00140 3.01928 D47 0.96398 0.00000 -0.00062 -0.00014 -0.00076 0.96322 D48 3.10987 0.00003 -0.00031 0.00083 0.00052 3.11039 D49 -1.12808 0.00001 -0.00052 -0.00010 -0.00062 -1.12870 D50 3.08502 -0.00008 -0.00044 -0.00155 -0.00200 3.08303 D51 -1.05227 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D52 0.99296 -0.00006 -0.00035 -0.00151 -0.00186 0.99110 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.09998 -0.00004 0.00034 -0.00045 -0.00011 2.09987 D55 -2.10564 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D56 2.10564 0.00004 -0.00029 0.00040 0.00011 2.10575 D57 -2.07757 0.00001 0.00006 -0.00005 0.00001 -2.07757 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.09998 0.00004 -0.00034 0.00045 0.00011 -2.09987 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.07757 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12071 -0.00006 -0.00030 -0.00063 -0.00093 -2.12165 D64 2.14200 -0.00017 -0.00091 -0.00077 -0.00169 2.14031 D65 2.12072 0.00006 0.00030 0.00063 0.00093 2.12165 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02047 -0.00011 -0.00061 -0.00014 -0.00075 -2.02123 D68 -2.14199 0.00017 0.00091 0.00077 0.00168 -2.14031 D69 2.02048 0.00011 0.00061 0.00014 0.00075 2.02123 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89297 0.00010 0.00046 0.00201 0.00247 -1.89049 D72 2.27534 0.00010 0.00065 0.00190 0.00254 2.27789 D73 0.19828 0.00003 0.00021 0.00115 0.00136 0.19964 D74 1.89296 -0.00010 -0.00046 -0.00201 -0.00247 1.89049 D75 -0.19828 -0.00003 -0.00021 -0.00115 -0.00136 -0.19964 D76 -2.27535 -0.00010 -0.00065 -0.00189 -0.00254 -2.27789 D77 -0.33110 -0.00008 -0.00046 -0.00187 -0.00233 -0.33343 D78 1.78305 -0.00003 -0.00015 -0.00157 -0.00172 1.78133 D79 -2.40302 0.00011 -0.00014 -0.00004 -0.00018 -2.40320 D80 0.33110 0.00008 0.00046 0.00187 0.00233 0.33343 D81 -1.78304 0.00003 0.00015 0.00157 0.00172 -1.78133 D82 2.40302 -0.00011 0.00014 0.00004 0.00018 2.40320 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012629 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy=-3.897237D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345506 1.626643 -0.006618 2 1 0 -3.151239 1.020657 -0.412681 3 6 0 -2.345504 2.966165 -0.006600 4 1 0 -3.151235 3.572164 -0.412647 5 6 0 -1.123551 3.592107 0.633133 6 1 0 -1.147727 4.685680 0.610606 7 6 0 -1.123555 1.000680 0.633098 8 1 0 -1.147735 -0.092892 0.610542 9 6 0 -1.025932 1.519069 2.094897 10 1 0 -0.116300 1.119526 2.554976 11 1 0 -1.872089 1.127975 2.668523 12 6 0 -1.025930 3.073679 2.094918 13 1 0 -1.872085 3.464761 2.668554 14 1 0 -0.116296 3.473207 2.555008 15 6 0 0.101258 1.519089 -0.165118 16 1 0 0.074124 1.110877 -1.180141 17 6 0 0.101260 3.073716 -0.165099 18 1 0 0.074126 3.481954 -1.180110 19 8 0 1.359204 1.151463 0.402241 20 8 0 1.359208 3.441323 0.402268 21 6 0 1.964590 2.296386 0.965629 22 1 0 1.845202 2.296373 2.061894 23 1 0 3.032822 2.296387 0.716124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 C 1.339522 2.144554 0.000000 4 H 2.144554 2.551506 1.086881 0.000000 5 C 2.401146 3.437673 1.514672 2.281569 0.000000 6 H 3.342655 4.300414 2.184569 2.510181 1.094072 7 C 1.514672 2.281569 2.401146 3.437673 2.591426 8 H 2.184569 2.510181 3.342655 4.300414 3.685147 9 C 2.483790 3.324650 2.872568 3.875551 2.538458 10 H 3.433408 4.245895 3.865372 4.902352 3.289634 11 H 2.762096 3.337898 3.280145 4.135684 3.282540 12 C 2.872568 3.875551 2.483790 3.324650 1.554063 13 H 3.280145 4.135685 2.762096 3.337898 2.172432 14 H 3.865372 4.902352 3.433409 4.245895 2.173086 15 C 2.454250 3.299766 2.847069 3.854231 2.536684 16 H 2.738208 3.316640 3.267092 4.129155 3.298316 17 C 2.847069 3.854231 2.454250 3.299766 1.551149 18 H 3.267091 4.129153 2.738206 3.316638 2.175870 19 O 3.757372 4.585336 4.145499 5.183426 3.489144 20 O 4.145499 5.183426 3.757372 4.585336 2.498025 21 C 4.468864 5.449672 4.468864 5.449672 3.365421 22 H 4.721157 5.719738 4.721156 5.719737 3.540308 23 H 5.467845 6.414383 5.467845 6.414382 4.354448 6 7 8 9 10 6 H 0.000000 7 C 3.685147 0.000000 8 H 4.778572 1.094072 0.000000 9 C 3.499340 1.554063 2.194667 0.000000 10 H 4.190689 2.173086 2.512895 1.094869 0.000000 11 H 4.173367 2.172432 2.500098 1.094524 1.759477 12 C 2.194667 2.538458 3.499340 1.554610 2.204040 13 H 2.500098 3.282540 4.173367 2.197902 2.931861 14 H 2.512895 3.289634 4.190689 2.204040 2.353681 15 C 3.491276 1.551149 2.181769 2.525515 2.757879 16 H 4.180779 2.175871 2.479626 3.478882 3.739978 17 C 2.181769 2.536684 3.491276 2.965648 3.356337 18 H 2.479625 3.298315 4.180778 3.973502 4.423596 19 O 4.338065 2.498024 2.806520 2.947727 2.610058 20 O 2.806520 3.489145 4.338067 3.499850 3.493139 21 C 3.939706 3.365422 3.939708 3.289786 2.870736 22 H 4.095443 3.540310 4.095446 2.974677 2.339998 23 H 4.816311 4.354448 4.816312 4.356458 3.831886 11 12 13 14 15 11 H 0.000000 12 C 2.197902 0.000000 13 H 2.336786 1.094524 0.000000 14 H 2.931861 1.094869 1.759477 0.000000 15 C 3.475139 2.965648 3.963511 3.356336 0.000000 16 H 4.312801 3.973502 4.913344 4.423596 1.094369 17 C 3.963512 2.525516 3.475139 2.757880 1.554627 18 H 4.913344 3.478882 4.312800 3.739979 2.209929 19 O 3.946877 3.499847 4.574795 3.493136 1.428102 20 O 4.574798 2.947729 3.946880 2.610061 2.366295 21 C 4.357194 3.289785 4.357193 2.870735 2.314041 22 H 3.943527 2.974676 3.943526 2.339995 2.933445 23 H 5.406959 4.356457 5.406958 3.831885 3.158299 16 17 18 19 20 16 H 0.000000 17 C 2.209928 0.000000 18 H 2.371077 1.094369 0.000000 19 O 2.038875 2.366296 3.096200 0.000000 20 O 3.096198 1.428102 2.038875 2.289861 0.000000 21 C 3.095742 2.314041 3.095743 1.412355 1.412354 22 H 3.879808 2.933444 3.879808 2.073996 2.073996 23 H 3.708794 3.158299 3.708795 2.051919 2.051918 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096984 1.794864 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 -2.018644 -0.669759 -0.669542 2 1 0 -2.823899 -1.275750 -1.076544 3 6 0 -2.018643 0.669763 -0.669540 4 1 0 -2.823898 1.275756 -1.076540 5 6 0 -0.797442 1.295713 -0.028381 6 1 0 -0.821593 2.389286 -0.050949 7 6 0 -0.797443 -1.295713 -0.028385 8 1 0 -0.821596 -2.389286 -0.050957 9 6 0 -0.701536 -0.777307 1.433521 10 1 0 0.207556 -1.176844 1.894672 11 1 0 -1.548365 -1.168396 2.006158 12 6 0 -0.701536 0.777303 1.433524 13 1 0 -1.548364 1.168390 2.006162 14 1 0 0.207557 1.176837 1.894676 15 6 0 0.428305 -0.777313 -0.825170 16 1 0 0.402363 -1.185536 -1.840219 17 6 0 0.428305 0.777314 -0.825169 18 1 0 0.402361 1.185541 -1.840216 19 8 0 1.685585 -1.144930 -0.256331 20 8 0 1.685587 1.144930 -0.256330 21 6 0 2.290308 0.000000 0.307754 22 1 0 2.169634 -0.000001 1.403878 23 1 0 3.358832 -0.000001 0.059503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115109 1.1809841 1.0821715 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 676.8648849730 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\exo_frame1b3l.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000589 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584879981 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 0.000069629 -0.000046219 0.000038235 2 1 0.000000665 -0.000008616 -0.000004489 3 6 0.000069640 0.000046229 0.000038240 4 1 0.000000663 0.000008616 -0.000004486 5 6 -0.000071520 -0.000032997 -0.000026909 6 1 0.000000220 -0.000013146 0.000003827 7 6 -0.000071515 0.000033017 -0.000026874 8 1 0.000000222 0.000013143 0.000003820 9 6 -0.000002768 0.000059629 0.000021815 10 1 -0.000042921 -0.000008721 -0.000009739 11 1 0.000010243 -0.000010828 0.000020261 12 6 -0.000002753 -0.000059628 0.000021859 13 1 0.000010240 0.000010820 0.000020256 14 1 -0.000042923 0.000008717 -0.000009759 15 6 0.000053256 -0.000088890 -0.000018811 16 1 0.000019507 0.000013425 0.000027633 17 6 0.000053258 0.000088873 -0.000018849 18 1 0.000019521 -0.000013450 0.000027617 19 8 -0.000072249 -0.000089306 -0.000084487 20 8 -0.000072317 0.000089403 -0.000084423 21 6 0.000225118 -0.000000073 0.000206915 22 1 -0.000059502 0.000000018 -0.000115499 23 1 -0.000093714 -0.000000016 -0.000026152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225118 RMS 0.000057740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109163 RMS 0.000024754 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.85D-06 DEPred=-3.90D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2919D-02 Trust test= 9.88D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01257 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03613 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05829 0.06551 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08774 0.08867 0.09293 0.10262 0.10338 Eigenvalues --- 0.11814 0.11994 0.12223 0.14568 0.15988 Eigenvalues --- 0.16321 0.19028 0.20658 0.23361 0.24195 Eigenvalues --- 0.25475 0.25787 0.27742 0.27808 0.28800 Eigenvalues --- 0.29800 0.32400 0.32905 0.32935 0.32939 Eigenvalues --- 0.33153 0.33158 0.33287 0.33356 0.33842 Eigenvalues --- 0.34720 0.35317 0.36089 0.36216 0.36701 Eigenvalues --- 0.37071 0.39345 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00224532D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01613 -0.01619 -0.00775 0.00781 Iteration 1 RMS(Cart)= 0.00021733 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R4 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R5 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R13 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R14 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R15 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R16 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R17 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R18 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R19 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R20 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R21 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R23 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R24 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R25 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 A1 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A2 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A3 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A4 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A5 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A6 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A7 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A8 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A9 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A10 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A11 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A12 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A13 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A14 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A15 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A16 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A17 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A18 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A19 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A20 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A21 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A22 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A23 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A24 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A25 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A26 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A27 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A28 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A29 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A30 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A31 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A32 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A33 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A34 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A35 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A36 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A39 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A40 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A41 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A42 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A43 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A44 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A45 1.89054 0.00000 -0.00004 0.00003 -0.00001 1.89053 A46 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A47 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A48 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A49 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A50 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D3 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D6 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D7 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D8 -3.13291 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D9 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D10 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D11 3.13291 0.00000 0.00000 0.00010 0.00011 3.13302 D12 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D13 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D14 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D15 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D16 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D17 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D18 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D19 3.08730 0.00001 0.00007 0.00005 0.00012 3.08742 D20 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D21 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D22 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D23 -1.05258 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D24 3.11002 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D25 1.07838 0.00001 0.00002 0.00007 0.00010 1.07848 D26 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D27 1.17198 -0.00001 0.00009 -0.00019 -0.00010 1.17187 D28 -3.01929 -0.00002 -0.00002 -0.00015 -0.00016 -3.01945 D29 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D30 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D31 1.12870 -0.00001 -0.00002 -0.00009 -0.00010 1.12860 D32 1.05299 -0.00001 0.00002 -0.00008 -0.00006 1.05293 D33 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D34 -0.99111 -0.00002 0.00001 -0.00012 -0.00011 -0.99122 D35 -3.08730 -0.00001 -0.00007 -0.00005 -0.00012 -3.08742 D36 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D37 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D38 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D39 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D40 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D41 -1.07838 -0.00001 -0.00002 -0.00007 -0.00010 -1.07848 D42 -3.11002 0.00001 0.00002 0.00014 0.00016 -3.10987 D43 1.05258 0.00001 0.00003 -0.00002 0.00001 1.05258 D44 -1.17198 0.00001 -0.00009 0.00019 0.00010 -1.17187 D45 0.97519 0.00000 0.00000 0.00011 0.00011 0.97531 D46 3.01928 0.00002 0.00002 0.00015 0.00017 3.01945 D47 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D48 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D49 -1.12870 0.00001 0.00002 0.00009 0.00010 -1.12860 D50 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D51 -1.05299 0.00001 -0.00002 0.00008 0.00006 -1.05293 D52 0.99110 0.00002 -0.00001 0.00012 0.00011 0.99121 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10003 D55 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10574 D56 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D57 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D64 2.14031 0.00001 0.00001 0.00009 0.00010 2.14041 D65 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02123 0.00001 0.00007 0.00010 0.00017 -2.02105 D68 -2.14031 -0.00001 -0.00001 -0.00009 -0.00010 -2.14041 D69 2.02123 -0.00001 -0.00007 -0.00011 -0.00018 2.02105 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.89049 0.00001 -0.00002 0.00034 0.00031 -1.89018 D72 2.27789 0.00000 0.00001 0.00020 0.00021 2.27810 D73 0.19964 0.00000 -0.00003 0.00029 0.00026 0.19990 D74 1.89049 -0.00001 0.00002 -0.00034 -0.00031 1.89018 D75 -0.19964 0.00000 0.00003 -0.00029 -0.00026 -0.19990 D76 -2.27789 0.00000 -0.00001 -0.00020 -0.00021 -2.27810 D77 -0.33343 0.00000 0.00006 -0.00050 -0.00045 -0.33387 D78 1.78133 -0.00004 -0.00004 -0.00083 -0.00087 1.78046 D79 -2.40320 0.00002 0.00021 -0.00040 -0.00019 -2.40339 D80 0.33343 0.00000 -0.00006 0.00050 0.00045 0.33387 D81 -1.78133 0.00004 0.00004 0.00082 0.00087 -1.78046 D82 2.40320 -0.00002 -0.00021 0.00040 0.00019 2.40340 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001382 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.346992D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5147 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5147 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R7 R(5,12) 1.5541 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5511 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5541 -DE/DX = 0.0 ! ! R11 R(7,15) 1.5511 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5546 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0945 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0949 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0944 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5546 -DE/DX = 0.0001 ! ! R19 R(15,19) 1.4281 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0944 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4281 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 123.8866 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6975 -DE/DX = 0.0 ! ! A3 A(3,1,7) 114.4097 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.8866 -DE/DX = 0.0 ! ! A5 A(1,3,5) 114.4097 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.6975 -DE/DX = 0.0 ! ! A7 A(3,5,6) 112.7394 -DE/DX = 0.0 ! ! A8 A(3,5,12) 108.0651 -DE/DX = 0.0 ! ! A9 A(3,5,17) 106.3534 -DE/DX = 0.0 ! ! A10 A(6,5,12) 110.7443 -DE/DX = 0.0 ! ! A11 A(6,5,17) 109.9316 -DE/DX = 0.0 ! ! A12 A(12,5,17) 108.8421 -DE/DX = 0.0 ! ! A13 A(1,7,8) 112.7394 -DE/DX = 0.0 ! ! A14 A(1,7,9) 108.0651 -DE/DX = 0.0 ! ! A15 A(1,7,15) 106.3535 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.7443 -DE/DX = 0.0 ! ! A17 A(8,7,15) 109.9316 -DE/DX = 0.0 ! ! A18 A(9,7,15) 108.8421 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.0097 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.9788 -DE/DX = 0.0 ! ! A21 A(7,9,12) 109.4864 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9576 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.4024 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9353 -DE/DX = 0.0 ! ! A25 A(5,12,9) 109.4864 -DE/DX = 0.0 ! ! A26 A(5,12,13) 108.9788 -DE/DX = 0.0 ! ! A27 A(5,12,14) 109.0097 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9353 -DE/DX = 0.0 ! ! A29 A(9,12,14) 111.4024 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9576 -DE/DX = 0.0 ! ! A31 A(7,15,16) 109.4537 -DE/DX = 0.0 ! ! A32 A(7,15,17) 109.5241 -DE/DX = 0.0 ! ! A33 A(7,15,19) 113.895 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9022 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.1153 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9168 -DE/DX = 0.0 ! ! A37 A(5,17,15) 109.5241 -DE/DX = 0.0 ! ! A38 A(5,17,18) 109.4537 -DE/DX = 0.0 ! ! A39 A(5,17,20) 113.895 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9022 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9168 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.1153 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.1087 -DE/DX = 0.0 ! ! A44 A(17,20,21) 109.1087 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3197 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4959 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.067 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4959 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.067 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.362 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.1129 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -179.1129 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 1.3627 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -121.3665 -DE/DX = 0.0 ! ! D7 D(2,1,7,15) 121.9065 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -179.5028 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) 57.768 -DE/DX = 0.0 ! ! D10 D(3,1,7,15) -58.959 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 179.5028 -DE/DX = 0.0 ! ! D12 D(1,3,5,12) -57.7681 -DE/DX = 0.0 ! ! D13 D(1,3,5,17) 58.959 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) -1.3627 -DE/DX = 0.0 ! ! D15 D(4,3,5,12) 121.3665 -DE/DX = 0.0 ! ! D16 D(4,3,5,17) -121.9065 -DE/DX = 0.0 ! ! D17 D(3,5,12,9) 54.7941 -DE/DX = 0.0 ! ! D18 D(3,5,12,13) -66.7063 -DE/DX = 0.0 ! ! D19 D(3,5,12,14) 176.8891 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) 178.733 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) 57.2326 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) -59.172 -DE/DX = 0.0 ! ! D23 D(17,5,12,9) -60.3082 -DE/DX = 0.0 ! ! D24 D(17,5,12,13) 178.1913 -DE/DX = 0.0 ! ! D25 D(17,5,12,14) 61.7867 -DE/DX = 0.0 ! ! D26 D(3,5,17,15) -55.8746 -DE/DX = 0.0 ! ! D27 D(3,5,17,18) 67.1493 -DE/DX = 0.0 ! ! D28 D(3,5,17,20) -172.9924 -DE/DX = 0.0 ! ! D29 D(6,5,17,15) -178.2123 -DE/DX = 0.0 ! ! D30 D(6,5,17,18) -55.1885 -DE/DX = 0.0 ! ! D31 D(6,5,17,20) 64.6699 -DE/DX = 0.0 ! ! D32 D(12,5,17,15) 60.3317 -DE/DX = 0.0 ! ! D33 D(12,5,17,18) -176.6445 -DE/DX = 0.0 ! ! D34 D(12,5,17,20) -56.7861 -DE/DX = 0.0 ! ! D35 D(1,7,9,10) -176.8891 -DE/DX = 0.0 ! ! D36 D(1,7,9,11) 66.7063 -DE/DX = 0.0 ! ! D37 D(1,7,9,12) -54.7942 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 59.172 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -57.2326 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -178.733 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) -61.7867 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) -178.1913 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) 60.3082 -DE/DX = 0.0 ! ! D44 D(1,7,15,16) -67.1494 -DE/DX = 0.0 ! ! D45 D(1,7,15,17) 55.8745 -DE/DX = 0.0 ! ! D46 D(1,7,15,19) 172.9923 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) 55.1884 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) 178.2123 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) -64.6699 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) 176.6444 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) -60.3318 -DE/DX = 0.0 ! ! D52 D(9,7,15,19) 56.786 -DE/DX = 0.0 ! ! D53 D(7,9,12,5) 0.0 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 120.3137 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -120.6506 -DE/DX = 0.0 ! ! D56 D(10,9,12,5) 120.6506 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -119.0357 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D59 D(11,9,12,5) -120.3137 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 119.0357 -DE/DX = 0.0 ! ! D62 D(7,15,17,5) 0.0001 -DE/DX = 0.0 ! ! D63 D(7,15,17,18) -121.5614 -DE/DX = 0.0 ! ! D64 D(7,15,17,20) 122.6309 -DE/DX = 0.0 ! ! D65 D(16,15,17,5) 121.5615 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0001 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -115.8077 -DE/DX = 0.0 ! ! D68 D(19,15,17,5) -122.6307 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 115.8079 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0001 -DE/DX = 0.0 ! ! D71 D(7,15,19,21) -108.3173 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) 130.5132 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 11.4384 -DE/DX = 0.0 ! ! D74 D(5,17,20,21) 108.3172 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -11.4386 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) -130.5134 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -19.1039 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 102.0625 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -137.6933 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 19.104 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -102.0624 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 137.6934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345506 1.626643 -0.006618 2 1 0 -3.151239 1.020657 -0.412681 3 6 0 -2.345504 2.966165 -0.006600 4 1 0 -3.151235 3.572164 -0.412647 5 6 0 -1.123551 3.592107 0.633133 6 1 0 -1.147727 4.685680 0.610606 7 6 0 -1.123555 1.000680 0.633098 8 1 0 -1.147735 -0.092892 0.610542 9 6 0 -1.025932 1.519069 2.094897 10 1 0 -0.116300 1.119526 2.554976 11 1 0 -1.872089 1.127975 2.668523 12 6 0 -1.025930 3.073679 2.094918 13 1 0 -1.872085 3.464761 2.668554 14 1 0 -0.116296 3.473207 2.555008 15 6 0 0.101258 1.519089 -0.165118 16 1 0 0.074124 1.110877 -1.180141 17 6 0 0.101260 3.073716 -0.165099 18 1 0 0.074126 3.481954 -1.180110 19 8 0 1.359204 1.151463 0.402241 20 8 0 1.359208 3.441323 0.402268 21 6 0 1.964590 2.296386 0.965629 22 1 0 1.845202 2.296373 2.061894 23 1 0 3.032822 2.296387 0.716124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 C 1.339522 2.144554 0.000000 4 H 2.144554 2.551506 1.086881 0.000000 5 C 2.401146 3.437673 1.514672 2.281569 0.000000 6 H 3.342655 4.300414 2.184569 2.510181 1.094072 7 C 1.514672 2.281569 2.401146 3.437673 2.591426 8 H 2.184569 2.510181 3.342655 4.300414 3.685147 9 C 2.483790 3.324650 2.872568 3.875551 2.538458 10 H 3.433408 4.245895 3.865372 4.902352 3.289634 11 H 2.762096 3.337898 3.280145 4.135684 3.282540 12 C 2.872568 3.875551 2.483790 3.324650 1.554063 13 H 3.280145 4.135685 2.762096 3.337898 2.172432 14 H 3.865372 4.902352 3.433409 4.245895 2.173086 15 C 2.454250 3.299766 2.847069 3.854231 2.536684 16 H 2.738208 3.316640 3.267092 4.129155 3.298316 17 C 2.847069 3.854231 2.454250 3.299766 1.551149 18 H 3.267091 4.129153 2.738206 3.316638 2.175870 19 O 3.757372 4.585336 4.145499 5.183426 3.489144 20 O 4.145499 5.183426 3.757372 4.585336 2.498025 21 C 4.468864 5.449672 4.468864 5.449672 3.365421 22 H 4.721157 5.719738 4.721156 5.719737 3.540308 23 H 5.467845 6.414383 5.467845 6.414382 4.354448 6 7 8 9 10 6 H 0.000000 7 C 3.685147 0.000000 8 H 4.778572 1.094072 0.000000 9 C 3.499340 1.554063 2.194667 0.000000 10 H 4.190689 2.173086 2.512895 1.094869 0.000000 11 H 4.173367 2.172432 2.500098 1.094524 1.759477 12 C 2.194667 2.538458 3.499340 1.554610 2.204040 13 H 2.500098 3.282540 4.173367 2.197902 2.931861 14 H 2.512895 3.289634 4.190689 2.204040 2.353681 15 C 3.491276 1.551149 2.181769 2.525515 2.757879 16 H 4.180779 2.175871 2.479626 3.478882 3.739978 17 C 2.181769 2.536684 3.491276 2.965648 3.356337 18 H 2.479625 3.298315 4.180778 3.973502 4.423596 19 O 4.338065 2.498024 2.806520 2.947727 2.610058 20 O 2.806520 3.489145 4.338067 3.499850 3.493139 21 C 3.939706 3.365422 3.939708 3.289786 2.870736 22 H 4.095443 3.540310 4.095446 2.974677 2.339998 23 H 4.816311 4.354448 4.816312 4.356458 3.831886 11 12 13 14 15 11 H 0.000000 12 C 2.197902 0.000000 13 H 2.336786 1.094524 0.000000 14 H 2.931861 1.094869 1.759477 0.000000 15 C 3.475139 2.965648 3.963511 3.356336 0.000000 16 H 4.312801 3.973502 4.913344 4.423596 1.094369 17 C 3.963512 2.525516 3.475139 2.757880 1.554627 18 H 4.913344 3.478882 4.312800 3.739979 2.209929 19 O 3.946877 3.499847 4.574795 3.493136 1.428102 20 O 4.574798 2.947729 3.946880 2.610061 2.366295 21 C 4.357194 3.289785 4.357193 2.870735 2.314041 22 H 3.943527 2.974676 3.943526 2.339995 2.933445 23 H 5.406959 4.356457 5.406958 3.831885 3.158299 16 17 18 19 20 16 H 0.000000 17 C 2.209928 0.000000 18 H 2.371077 1.094369 0.000000 19 O 2.038875 2.366296 3.096200 0.000000 20 O 3.096198 1.428102 2.038875 2.289861 0.000000 21 C 3.095742 2.314041 3.095743 1.412355 1.412354 22 H 3.879808 2.933444 3.879808 2.073996 2.073996 23 H 3.708794 3.158299 3.708795 2.051919 2.051918 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096984 1.794864 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 -2.018644 -0.669759 -0.669542 2 1 0 -2.823899 -1.275750 -1.076544 3 6 0 -2.018643 0.669763 -0.669540 4 1 0 -2.823898 1.275756 -1.076540 5 6 0 -0.797442 1.295713 -0.028381 6 1 0 -0.821593 2.389286 -0.050949 7 6 0 -0.797443 -1.295713 -0.028385 8 1 0 -0.821596 -2.389286 -0.050957 9 6 0 -0.701536 -0.777307 1.433521 10 1 0 0.207556 -1.176844 1.894672 11 1 0 -1.548365 -1.168396 2.006158 12 6 0 -0.701536 0.777303 1.433524 13 1 0 -1.548364 1.168390 2.006162 14 1 0 0.207557 1.176837 1.894676 15 6 0 0.428305 -0.777313 -0.825170 16 1 0 0.402363 -1.185536 -1.840219 17 6 0 0.428305 0.777314 -0.825169 18 1 0 0.402361 1.185541 -1.840216 19 8 0 1.685585 -1.144930 -0.256331 20 8 0 1.685587 1.144930 -0.256330 21 6 0 2.290308 0.000000 0.307754 22 1 0 2.169634 -0.000001 1.403878 23 1 0 3.358832 -0.000001 0.059503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115109 1.1809841 1.0821715 ********************************************************************** 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89867 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01867 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 3 2PX -0.00003 0.00002 -0.00002 -0.00007 -0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00101 -0.00047 0.00015 0.00059 -0.00006 7 3PX 0.00059 -0.00026 0.00033 0.00023 0.00018 8 3PY 0.00029 0.00006 0.00029 -0.00011 -0.00053 9 3PZ 0.00019 -0.00004 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 14 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00006 15 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 17 2S 0.00017 -0.00004 0.00018 0.00000 -0.00004 18 3 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 19 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 20 2PX 0.00003 0.00002 -0.00002 -0.00007 0.00009 21 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 22 2PZ 0.00001 0.00000 0.00002 -0.00002 0.00011 23 3S -0.00102 -0.00045 0.00015 0.00059 0.00006 24 3PX -0.00059 -0.00025 0.00033 0.00023 -0.00018 25 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 26 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 27 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 28 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 29 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 30 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 31 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00006 32 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 33 4 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 34 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 35 5 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 36 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 37 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 38 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 39 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 40 3S 0.00048 0.00012 -0.00126 0.00329 -0.00682 41 3PX -0.00015 -0.00026 -0.00031 0.00184 -0.00257 42 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 43 3PZ 0.00003 -0.00026 -0.00064 -0.00045 0.00021 44 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 45 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 46 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 47 4XY 0.00002 0.00003 0.00003 -0.00002 0.00006 48 4XZ 0.00002 0.00000 -0.00004 0.00006 -0.00006 49 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 50 6 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 51 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 52 7 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 53 2S -0.00001 0.00004 0.00020 -0.00023 -0.00056 54 2PX -0.00003 0.00005 0.00000 -0.00008 0.00023 55 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 56 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 57 3S -0.00048 0.00012 -0.00126 0.00329 0.00682 58 3PX 0.00015 -0.00026 -0.00031 0.00184 0.00257 59 3PY -0.00019 0.00002 -0.00080 0.00067 0.00225 60 3PZ -0.00003 -0.00026 -0.00064 -0.00045 -0.00021 61 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 62 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 63 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 64 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 65 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00006 66 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 67 8 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 68 2S -0.00004 0.00001 -0.00026 0.00016 0.00019 69 9 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 70 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 71 2PX -0.00005 0.00001 -0.00010 -0.00012 -0.00015 72 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 73 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 74 3S 0.00013 0.00038 0.00102 0.00002 0.00081 75 3PX 0.00018 0.00007 0.00031 0.00055 0.00164 76 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 77 3PZ -0.00022 -0.00005 -0.00051 -0.00019 -0.00037 78 4XX -0.00003 -0.00002 -0.00008 -0.00006 -0.00011 79 4YY -0.00001 -0.00002 -0.00006 -0.00010 -0.00014 80 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 81 4XY 0.00001 0.00000 -0.00004 0.00002 0.00008 82 4XZ 0.00003 -0.00002 0.00002 -0.00005 -0.00005 83 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 84 10 H 1S -0.00007 0.00002 -0.00009 -0.00002 -0.00019 85 2S 0.00009 -0.00017 -0.00016 -0.00039 -0.00046 86 11 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 87 2S 0.00013 -0.00001 0.00017 0.00048 0.00100 88 12 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 89 2S 0.00001 -0.00007 -0.00012 -0.00020 0.00046 90 2PX 0.00005 0.00001 -0.00010 -0.00012 0.00015 91 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 92 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 93 3S -0.00012 0.00038 0.00102 0.00002 -0.00081 94 3PX -0.00018 0.00008 0.00031 0.00055 -0.00164 95 3PY 0.00008 0.00003 0.00011 -0.00016 0.00106 96 3PZ 0.00022 -0.00005 -0.00051 -0.00019 0.00037 97 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 98 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 99 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 100 4XY 0.00001 0.00000 0.00004 -0.00002 0.00008 101 4XZ -0.00003 -0.00002 0.00002 -0.00005 0.00005 102 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 103 13 H 1S -0.00003 -0.00002 0.00000 0.00003 -0.00009 104 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 105 14 H 1S 0.00007 0.00002 -0.00009 -0.00002 0.00019 106 2S -0.00010 -0.00017 -0.00016 -0.00039 0.00046 107 15 C 1S -0.00001 0.00000 -0.00016 0.70219 0.70260 108 2S -0.00011 0.00018 -0.00039 0.03511 0.03656 109 2PX -0.00025 0.00020 0.00001 0.00041 0.00030 110 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 111 2PZ -0.00011 0.00008 -0.00001 0.00042 0.00051 112 3S 0.00168 -0.00126 0.00126 -0.01053 -0.02626 113 3PX 0.00128 -0.00067 0.00074 0.00038 0.00034 114 3PY -0.00024 0.00038 0.00050 0.00064 -0.00514 115 3PZ 0.00052 -0.00015 0.00090 -0.00151 -0.00480 116 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 117 4YY -0.00010 0.00001 -0.00007 -0.00643 -0.00582 118 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 119 4XY 0.00006 -0.00007 0.00003 -0.00006 0.00001 120 4XZ -0.00006 0.00006 0.00014 0.00009 0.00006 121 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 122 16 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 123 2S 0.00002 0.00009 0.00025 0.00147 0.00095 124 17 C 1S 0.00001 0.00000 -0.00016 0.70224 -0.70256 125 2S 0.00011 0.00018 -0.00039 0.03511 -0.03656 126 2PX 0.00025 0.00020 0.00001 0.00041 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0.004162 0.004510 -0.000159 0.000201 0.000008 12 C 0.368588 0.362107 -0.024581 0.000110 -0.025786 0.006121 13 H 0.591211 -0.035696 0.000201 0.000008 0.004510 -0.000159 14 H -0.035696 0.587262 0.002526 -0.000040 -0.009894 0.000255 15 C 0.000201 0.002526 4.895962 0.375349 0.330847 -0.036497 16 H 0.000008 -0.000040 0.375349 0.615009 -0.036498 -0.006017 17 C 0.004510 -0.009894 0.330847 -0.036498 4.895962 0.375349 18 H -0.000159 0.000255 -0.036497 -0.006017 0.375349 0.615009 19 O -0.000019 -0.000389 0.227048 -0.042461 -0.032038 0.002697 20 O 0.000158 0.009463 -0.032038 0.002697 0.227048 -0.042461 21 C 0.000015 -0.000480 -0.057771 0.005694 -0.057771 0.005694 22 H 0.000022 0.000190 0.002012 -0.000608 0.002012 -0.000608 23 H -0.000002 0.000119 0.002830 0.000248 0.002830 0.000248 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 2 H -0.000051 0.000003 0.000001 0.000000 0.000000 3 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 4 H 0.000003 -0.000051 0.000001 0.000000 0.000000 5 C -0.001098 -0.045176 0.001076 0.002675 -0.000426 6 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 7 C -0.045176 -0.001098 0.001076 0.002675 -0.000426 8 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 9 C -0.001634 0.000883 0.000601 -0.001133 0.000148 10 H 0.009463 -0.000389 -0.000480 0.000190 0.000119 11 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 12 C 0.000883 -0.001634 0.000601 -0.001133 0.000148 13 H -0.000019 0.000158 0.000015 0.000022 -0.000002 14 H -0.000389 0.009463 -0.000480 0.000190 0.000119 15 C 0.227048 -0.032038 -0.057771 0.002012 0.002830 16 H -0.042461 0.002697 0.005694 -0.000608 0.000248 17 C -0.032038 0.227048 -0.057771 0.002012 0.002830 18 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 19 O 8.257476 -0.048508 0.264208 -0.053405 -0.033600 20 O -0.048508 8.257475 0.264208 -0.053405 -0.033600 21 C 0.264208 0.264208 4.641959 0.352789 0.373222 22 H -0.053405 -0.053405 0.352789 0.701779 -0.073482 23 H -0.033600 -0.033600 0.373222 -0.073482 0.617889 Mulliken charges: 1 1 C -0.118215 2 H 0.130735 3 C -0.118215 4 H 0.130735 5 C -0.148797 6 H 0.129801 7 C -0.148797 8 H 0.129801 9 C -0.280859 10 H 0.150712 11 H 0.141595 12 C -0.280859 13 H 0.141596 14 H 0.150711 15 C 0.126689 16 H 0.141225 17 C 0.126689 18 H 0.141225 19 O -0.507640 20 O -0.507640 21 C 0.206315 22 H 0.119482 23 H 0.143711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 3 C 0.012520 5 C -0.018996 7 C -0.018996 9 C 0.011448 12 C 0.011448 15 C 0.267914 17 C 0.267914 19 O -0.507640 20 O -0.507640 21 C 0.469507 Electronic spatial extent (au): = 1323.8374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= 2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7995 ZZ= 1.3783 XY= 0.0000 XZ= 2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0230 YYY= 0.0000 ZZZ= -2.8511 XYY= -8.7966 XXY= 0.0000 XXZ= 1.5949 XZZ= 5.9707 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6992 YYYY= -446.1379 ZZZZ= -383.2123 XXXY= 0.0000 XXXZ= 18.3465 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7473 ZZZY= 0.0000 XXYY= -234.1632 XXZZ= -209.6013 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= 4.0966 ZZXY= 0.0000 N-N= 6.768648849730D+02 E-N=-2.518921987800D+03 KE= 4.960157347124D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182388 15.889138 12 O -1.082178 2.272903 13 O -0.991855 2.736009 14 O -0.862673 1.369832 15 O -0.752367 1.586286 16 O -0.749561 1.504885 17 O -0.741182 1.507961 18 O -0.641570 1.710405 19 O -0.618470 1.581058 20 O -0.592237 1.505137 21 O -0.587799 1.480912 22 O -0.527941 1.019403 23 O -0.509546 1.090733 24 O -0.497701 1.537376 25 O -0.485261 1.473045 26 O -0.448349 1.147930 27 O -0.437963 1.530530 28 O -0.433314 1.390935 29 O -0.405296 1.380801 30 O -0.405044 1.341056 31 O -0.394954 1.177184 32 O -0.386049 1.201118 33 O -0.376009 1.489381 34 O -0.351925 1.595999 35 O -0.335970 2.232293 36 O -0.323676 1.652746 37 O -0.307107 1.458560 38 O -0.299961 1.564029 39 O -0.262196 2.081982 40 O -0.261261 1.597130 41 O -0.237735 1.751472 42 V 0.012001 1.420131 43 V 0.081308 0.928633 44 V 0.101525 1.057248 45 V 0.109084 0.991361 46 V 0.130885 1.874997 47 V 0.135916 1.155917 48 V 0.140622 1.546444 49 V 0.144994 1.066034 50 V 0.154699 1.194915 51 V 0.171914 1.351364 52 V 0.173280 1.563168 53 V 0.176102 1.276555 54 V 0.202035 1.723154 55 V 0.205304 1.205817 56 V 0.210666 1.601287 57 V 0.220243 1.666717 58 V 0.223652 1.690867 59 V 0.227627 1.186318 60 V 0.239906 1.564305 61 V 0.246744 1.897554 62 V 0.255221 1.660892 63 V 0.280589 1.671456 64 V 0.317096 2.495821 65 V 0.345307 1.893877 66 V 0.398420 2.188079 67 V 0.422390 2.115034 68 V 0.487671 1.683432 69 V 0.500291 1.874975 70 V 0.516241 1.797110 71 V 0.538632 1.935796 72 V 0.552038 2.649890 73 V 0.555047 2.022788 74 V 0.564200 2.301583 75 V 0.595792 2.315343 76 V 0.595977 2.435882 77 V 0.611270 2.342560 78 V 0.622505 2.207563 79 V 0.635244 2.521468 80 V 0.640668 2.283226 81 V 0.667164 2.358613 82 V 0.675206 2.460651 83 V 0.678649 2.701693 84 V 0.710876 2.371460 85 V 0.711421 2.257601 86 V 0.768237 2.206836 87 V 0.784683 2.153927 88 V 0.807885 2.693042 89 V 0.810953 2.249220 90 V 0.825026 2.395186 91 V 0.831578 2.609371 92 V 0.845348 2.784473 93 V 0.848274 2.792940 94 V 0.852546 2.492534 95 V 0.864612 2.688589 96 V 0.867537 2.607173 97 V 0.880279 2.586382 98 V 0.899000 2.533279 99 V 0.916035 2.689561 100 V 0.920731 2.403185 101 V 0.933707 2.518192 102 V 0.940890 2.862105 103 V 0.948589 2.797676 104 V 0.963654 2.540172 105 V 1.026820 2.599979 106 V 1.032057 2.802275 107 V 1.087934 2.312707 108 V 1.106551 2.872541 109 V 1.112241 3.112490 110 V 1.160049 2.386147 111 V 1.174790 2.557207 112 V 1.198246 2.562497 113 V 1.213517 2.288460 114 V 1.256044 2.482526 115 V 1.304690 2.609022 116 V 1.330205 2.550719 117 V 1.373056 2.938939 118 V 1.392207 2.868375 119 V 1.485237 2.626408 120 V 1.488909 2.678650 121 V 1.532443 2.725633 122 V 1.583313 2.743488 123 V 1.608995 2.758681 124 V 1.626637 2.900392 125 V 1.638738 2.834856 126 V 1.671436 2.897489 127 V 1.699201 2.985528 128 V 1.712286 3.009317 129 V 1.743285 2.988663 130 V 1.766138 3.038815 131 V 1.771460 3.106080 132 V 1.781176 3.047476 133 V 1.835456 3.347810 134 V 1.837235 3.057170 135 V 1.871272 3.326256 136 V 1.905989 3.274545 137 V 1.925466 3.387351 138 V 1.932741 3.290484 139 V 1.997072 3.524995 140 V 2.011353 3.877149 141 V 2.014799 3.693326 142 V 2.021783 3.390628 143 V 2.051475 3.637619 144 V 2.056797 3.502472 145 V 2.072631 3.515846 146 V 2.096435 3.527798 147 V 2.124974 3.542157 148 V 2.129598 3.629527 149 V 2.187378 3.452640 150 V 2.210558 3.741692 151 V 2.216163 3.874038 152 V 2.244082 3.805951 153 V 2.263053 3.674955 154 V 2.310618 3.759561 155 V 2.366546 3.767898 156 V 2.373209 3.814504 157 V 2.391228 3.785349 158 V 2.412333 3.733809 159 V 2.441144 4.009335 160 V 2.463029 3.895637 161 V 2.468381 3.929058 162 V 2.488339 3.944727 163 V 2.544564 3.988161 164 V 2.572866 4.036112 165 V 2.623856 4.313203 166 V 2.669987 4.162914 167 V 2.676457 4.200247 168 V 2.695471 4.183638 169 V 2.706655 4.236212 170 V 2.726969 4.238459 171 V 2.777134 4.474578 172 V 2.821743 4.340479 173 V 2.825682 4.374270 174 V 2.868957 4.647958 175 V 2.898675 4.626142 176 V 2.926771 4.663687 177 V 2.990722 4.591563 178 V 3.155954 5.126538 179 V 4.018666 10.853951 180 V 4.174555 10.154311 181 V 4.213954 10.609870 182 V 4.268067 10.215059 183 V 4.274132 10.388645 184 V 4.414556 10.638120 185 V 4.428030 10.558971 186 V 4.560059 10.554814 187 V 4.564672 10.637062 188 V 4.712798 11.132472 189 V 5.031562 12.107937 Total kinetic energy from orbitals= 4.960157347124D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d)|C9H12O2|JH6215|15- Dec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.3455061416,1 .626642756,-0.0066180993|H,-3.151239152,1.0206574352,-0.4126814164|C,- 2.3455040947,2.9661649779,-0.0066002098|H,-3.1512351781,3.5721636358,- 0.412647444|C,-1.1235508253,3.5921067051,0.6331327628|H,-1.1477273319, 4.6856795633,0.6106055642|C,-1.1235549254,1.000680206,0.6330983077|H,- 1.1477348963,-0.0928919731,0.6105422266|C,-1.0259320572,1.5190688107,2 .0948972303|H,-0.1163000916,1.1195260274,2.5549764355|H,-1.8720889705, 1.1279746848,2.6685230477|C,-1.025929548,3.0736790182,2.0949178274|H,- 1.8720851571,3.4647607039,2.6685540727|H,-0.1162963859,3.4732066978,2. 5550078705|C,0.1012579132,1.5190886733,-0.1651184651|H,0.0741242073,1. 1108766177,-1.1801406041|C,0.1012599093,3.0737155833,-0.1650985248|H,0 .0741256492,3.4819539358,-1.1801100455|O,1.3592044013,1.1514628206,0.4 022414316|O,1.3592084769,3.4413234107,0.4022682958|C,1.9645898481,2.29 63855755,0.9656291049|H,1.8452023858,2.2963725758,2.0618943597|H,3.032 8222845,2.2963868686,0.7161242715||Version=EM64W-G09RevD.01|State=1-A| HF=-500.58488|RMSD=8.133e-009|RMSF=5.774e-005|Dipole=-0.5490461,0.0000 007,0.0427326|Quadrupole=0.3170395,-1.33786,1.0208205,-0.0000238,1.673 5192,-0.000028|PG=C01 [X(C9H12O2)]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 18 minutes 43.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 13:34:59 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\exo_frame1b3l.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3455061416,1.626642756,-0.0066180993 H,0,-3.151239152,1.0206574352,-0.4126814164 C,0,-2.3455040947,2.9661649779,-0.0066002098 H,0,-3.1512351781,3.5721636358,-0.412647444 C,0,-1.1235508253,3.5921067051,0.6331327628 H,0,-1.1477273319,4.6856795633,0.6106055642 C,0,-1.1235549254,1.000680206,0.6330983077 H,0,-1.1477348963,-0.0928919731,0.6105422266 C,0,-1.0259320572,1.5190688107,2.0948972303 H,0,-0.1163000916,1.1195260274,2.5549764355 H,0,-1.8720889705,1.1279746848,2.6685230477 C,0,-1.025929548,3.0736790182,2.0949178274 H,0,-1.8720851571,3.4647607039,2.6685540727 H,0,-0.1162963859,3.4732066978,2.5550078705 C,0,0.1012579132,1.5190886733,-0.1651184651 H,0,0.0741242073,1.1108766177,-1.1801406041 C,0,0.1012599093,3.0737155833,-0.1650985248 H,0,0.0741256492,3.4819539358,-1.1801100455 O,0,1.3592044013,1.1514628206,0.4022414316 O,0,1.3592084769,3.4413234107,0.4022682958 C,0,1.9645898481,2.2963855755,0.9656291049 H,0,1.8452023858,2.2963725758,2.0618943597 H,0,3.0328222845,2.2963868686,0.7161242715 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5147 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5147 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(5,12) 1.5541 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5546 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5546 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4281 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4281 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.8866 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6975 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 114.4097 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.8866 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 114.4097 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.6975 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 112.7394 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 108.0651 calculate D2E/DX2 analytically ! ! A9 A(3,5,17) 106.3534 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 110.7443 calculate D2E/DX2 analytically ! ! A11 A(6,5,17) 109.9316 calculate D2E/DX2 analytically ! ! A12 A(12,5,17) 108.8421 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 112.7394 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 108.0651 calculate D2E/DX2 analytically ! ! A15 A(1,7,15) 106.3535 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.7443 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 109.9316 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 108.8421 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.0097 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.9788 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 109.4864 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9576 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.4024 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9353 calculate D2E/DX2 analytically ! ! A25 A(5,12,9) 109.4864 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 108.9788 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 109.0097 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.9353 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 111.4024 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.9576 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 109.4537 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 109.5241 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 113.895 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9022 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.1153 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.9168 calculate D2E/DX2 analytically ! ! A37 A(5,17,15) 109.5241 calculate D2E/DX2 analytically ! ! A38 A(5,17,18) 109.4537 calculate D2E/DX2 analytically ! ! A39 A(5,17,20) 113.895 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9022 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.9168 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 107.1153 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 109.1087 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 109.1087 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3197 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4959 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.067 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4959 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.067 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.362 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.1129 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -179.1129 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 1.3627 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -121.3665 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,15) 121.9065 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -179.5028 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,9) 57.768 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,15) -58.959 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 179.5028 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,12) -57.7681 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,17) 58.959 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -1.3627 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,12) 121.3665 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,17) -121.9065 calculate D2E/DX2 analytically ! ! D17 D(3,5,12,9) 54.7941 calculate D2E/DX2 analytically ! ! D18 D(3,5,12,13) -66.7063 calculate D2E/DX2 analytically ! ! D19 D(3,5,12,14) 176.8891 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) 178.733 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) 57.2326 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) -59.172 calculate D2E/DX2 analytically ! ! D23 D(17,5,12,9) -60.3082 calculate D2E/DX2 analytically ! ! D24 D(17,5,12,13) 178.1913 calculate D2E/DX2 analytically ! ! D25 D(17,5,12,14) 61.7867 calculate D2E/DX2 analytically ! ! D26 D(3,5,17,15) -55.8746 calculate D2E/DX2 analytically ! ! D27 D(3,5,17,18) 67.1493 calculate D2E/DX2 analytically ! ! D28 D(3,5,17,20) -172.9924 calculate D2E/DX2 analytically ! ! D29 D(6,5,17,15) -178.2123 calculate D2E/DX2 analytically ! ! D30 D(6,5,17,18) -55.1885 calculate D2E/DX2 analytically ! ! D31 D(6,5,17,20) 64.6699 calculate D2E/DX2 analytically ! ! D32 D(12,5,17,15) 60.3317 calculate D2E/DX2 analytically ! ! D33 D(12,5,17,18) -176.6445 calculate D2E/DX2 analytically ! ! D34 D(12,5,17,20) -56.7861 calculate D2E/DX2 analytically ! ! D35 D(1,7,9,10) -176.8891 calculate D2E/DX2 analytically ! ! D36 D(1,7,9,11) 66.7063 calculate D2E/DX2 analytically ! ! D37 D(1,7,9,12) -54.7942 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 59.172 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -57.2326 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -178.733 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) -61.7867 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) -178.1913 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) 60.3082 calculate D2E/DX2 analytically ! ! D44 D(1,7,15,16) -67.1494 calculate D2E/DX2 analytically ! ! D45 D(1,7,15,17) 55.8745 calculate D2E/DX2 analytically ! ! D46 D(1,7,15,19) 172.9923 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) 55.1884 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) 178.2123 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) -64.6699 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) 176.6444 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) -60.3318 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,19) 56.786 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,5) 0.0 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 120.3137 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -120.6506 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,5) 120.6506 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -119.0357 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,5) -120.3137 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 119.0357 calculate D2E/DX2 analytically ! ! D62 D(7,15,17,5) 0.0001 calculate D2E/DX2 analytically ! ! D63 D(7,15,17,18) -121.5614 calculate D2E/DX2 analytically ! ! D64 D(7,15,17,20) 122.6309 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,5) 121.5615 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0001 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -115.8077 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,5) -122.6307 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 115.8079 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0001 calculate D2E/DX2 analytically ! ! D71 D(7,15,19,21) -108.3173 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) 130.5132 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 11.4384 calculate D2E/DX2 analytically ! ! D74 D(5,17,20,21) 108.3172 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) -11.4386 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) -130.5134 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -19.1039 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 102.0625 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -137.6933 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) 19.104 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -102.0624 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 137.6934 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 -2.345506 1.626643 -0.006618 2 1 0 -3.151239 1.020657 -0.412681 3 6 0 -2.345504 2.966165 -0.006600 4 1 0 -3.151235 3.572164 -0.412647 5 6 0 -1.123551 3.592107 0.633133 6 1 0 -1.147727 4.685680 0.610606 7 6 0 -1.123555 1.000680 0.633098 8 1 0 -1.147735 -0.092892 0.610542 9 6 0 -1.025932 1.519069 2.094897 10 1 0 -0.116300 1.119526 2.554976 11 1 0 -1.872089 1.127975 2.668523 12 6 0 -1.025930 3.073679 2.094918 13 1 0 -1.872085 3.464761 2.668554 14 1 0 -0.116296 3.473207 2.555008 15 6 0 0.101258 1.519089 -0.165118 16 1 0 0.074124 1.110877 -1.180141 17 6 0 0.101260 3.073716 -0.165099 18 1 0 0.074126 3.481954 -1.180110 19 8 0 1.359204 1.151463 0.402241 20 8 0 1.359208 3.441323 0.402268 21 6 0 1.964590 2.296386 0.965629 22 1 0 1.845202 2.296373 2.061894 23 1 0 3.032822 2.296387 0.716124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 C 1.339522 2.144554 0.000000 4 H 2.144554 2.551506 1.086881 0.000000 5 C 2.401146 3.437673 1.514672 2.281569 0.000000 6 H 3.342655 4.300414 2.184569 2.510181 1.094072 7 C 1.514672 2.281569 2.401146 3.437673 2.591426 8 H 2.184569 2.510181 3.342655 4.300414 3.685147 9 C 2.483790 3.324650 2.872568 3.875551 2.538458 10 H 3.433408 4.245895 3.865372 4.902352 3.289634 11 H 2.762096 3.337898 3.280145 4.135684 3.282540 12 C 2.872568 3.875551 2.483790 3.324650 1.554063 13 H 3.280145 4.135685 2.762096 3.337898 2.172432 14 H 3.865372 4.902352 3.433409 4.245895 2.173086 15 C 2.454250 3.299766 2.847069 3.854231 2.536684 16 H 2.738208 3.316640 3.267092 4.129155 3.298316 17 C 2.847069 3.854231 2.454250 3.299766 1.551149 18 H 3.267091 4.129153 2.738206 3.316638 2.175870 19 O 3.757372 4.585336 4.145499 5.183426 3.489144 20 O 4.145499 5.183426 3.757372 4.585336 2.498025 21 C 4.468864 5.449672 4.468864 5.449672 3.365421 22 H 4.721157 5.719738 4.721156 5.719737 3.540308 23 H 5.467845 6.414383 5.467845 6.414382 4.354448 6 7 8 9 10 6 H 0.000000 7 C 3.685147 0.000000 8 H 4.778572 1.094072 0.000000 9 C 3.499340 1.554063 2.194667 0.000000 10 H 4.190689 2.173086 2.512895 1.094869 0.000000 11 H 4.173367 2.172432 2.500098 1.094524 1.759477 12 C 2.194667 2.538458 3.499340 1.554610 2.204040 13 H 2.500098 3.282540 4.173367 2.197902 2.931861 14 H 2.512895 3.289634 4.190689 2.204040 2.353681 15 C 3.491276 1.551149 2.181769 2.525515 2.757879 16 H 4.180779 2.175871 2.479626 3.478882 3.739978 17 C 2.181769 2.536684 3.491276 2.965648 3.356337 18 H 2.479625 3.298315 4.180778 3.973502 4.423596 19 O 4.338065 2.498024 2.806520 2.947727 2.610058 20 O 2.806520 3.489145 4.338067 3.499850 3.493139 21 C 3.939706 3.365422 3.939708 3.289786 2.870736 22 H 4.095443 3.540310 4.095446 2.974677 2.339998 23 H 4.816311 4.354448 4.816312 4.356458 3.831886 11 12 13 14 15 11 H 0.000000 12 C 2.197902 0.000000 13 H 2.336786 1.094524 0.000000 14 H 2.931861 1.094869 1.759477 0.000000 15 C 3.475139 2.965648 3.963511 3.356336 0.000000 16 H 4.312801 3.973502 4.913344 4.423596 1.094369 17 C 3.963512 2.525516 3.475139 2.757880 1.554627 18 H 4.913344 3.478882 4.312800 3.739979 2.209929 19 O 3.946877 3.499847 4.574795 3.493136 1.428102 20 O 4.574798 2.947729 3.946880 2.610061 2.366295 21 C 4.357194 3.289785 4.357193 2.870735 2.314041 22 H 3.943527 2.974676 3.943526 2.339995 2.933445 23 H 5.406959 4.356457 5.406958 3.831885 3.158299 16 17 18 19 20 16 H 0.000000 17 C 2.209928 0.000000 18 H 2.371077 1.094369 0.000000 19 O 2.038875 2.366296 3.096200 0.000000 20 O 3.096198 1.428102 2.038875 2.289861 0.000000 21 C 3.095742 2.314041 3.095743 1.412355 1.412354 22 H 3.879808 2.933444 3.879808 2.073996 2.073996 23 H 3.708794 3.158299 3.708795 2.051919 2.051918 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096984 1.794864 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 -2.018644 -0.669759 -0.669542 2 1 0 -2.823899 -1.275750 -1.076544 3 6 0 -2.018643 0.669763 -0.669540 4 1 0 -2.823898 1.275756 -1.076540 5 6 0 -0.797442 1.295713 -0.028381 6 1 0 -0.821593 2.389286 -0.050949 7 6 0 -0.797443 -1.295713 -0.028385 8 1 0 -0.821596 -2.389286 -0.050957 9 6 0 -0.701536 -0.777307 1.433521 10 1 0 0.207556 -1.176844 1.894672 11 1 0 -1.548365 -1.168396 2.006158 12 6 0 -0.701536 0.777303 1.433524 13 1 0 -1.548364 1.168390 2.006162 14 1 0 0.207557 1.176837 1.894676 15 6 0 0.428305 -0.777313 -0.825170 16 1 0 0.402363 -1.185536 -1.840219 17 6 0 0.428305 0.777314 -0.825169 18 1 0 0.402361 1.185541 -1.840216 19 8 0 1.685585 -1.144930 -0.256331 20 8 0 1.685587 1.144930 -0.256330 21 6 0 2.290308 0.000000 0.307754 22 1 0 2.169634 -0.000001 1.403878 23 1 0 3.358832 -0.000001 0.059503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115109 1.1809841 1.0821715 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.814683752296 -1.265661797129 -1.265251859725 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.814683752296 -1.265661797129 -1.265251859725 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.814683752296 -1.265661797129 -1.265251859725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.814683752296 -1.265661797129 -1.265251859725 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.336395735797 -2.410818746503 -2.034373116383 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -5.336395735797 -2.410818746503 -2.034373116383 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -3.814682771719 1.265668351431 -1.265247473690 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -3.814682771719 1.265668351431 -1.265247473690 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -3.814682771719 1.265668351431 -1.265247473690 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -3.814682771719 1.265668351431 -1.265247473690 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -5.336393726092 2.410829199410 -2.034364957146 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -5.336393726092 2.410829199410 -2.034364957146 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.506947211429 2.448543471555 -0.053632377168 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -1.506947211429 2.448543471555 -0.053632377168 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -1.506947211429 2.448543471555 -0.053632377168 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.506947211429 2.448543471555 -0.053632377168 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -1.552586529342 4.515096132933 -0.096280214853 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -1.552586529342 4.515096132933 -0.096280214853 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -1.506949373749 -2.448542905756 -0.053640571887 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 -1.506949373749 -2.448542905756 -0.053640571887 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 -1.506949373749 -2.448542905756 -0.053640571887 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -1.506949373749 -2.448542905756 -0.053640571887 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.552590524359 -4.515095377979 -0.096294952943 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.552590524359 -4.515095377979 -0.096294952943 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.325711514555 -1.468898095308 2.708962233214 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.325711514555 -1.468898095308 2.708962233214 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.325711514555 -1.468898095308 2.708962233214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.325711514555 -1.468898095308 2.708962233214 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.392223267298 -2.223912471403 3.580411128822 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.392223267298 -2.223912471403 3.580411128822 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.925986373372 -2.207948106980 3.791089504901 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.925986373372 -2.207948106980 3.791089504901 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.325710123618 1.468889440591 2.708967012064 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -1.325710123618 1.468889440591 2.708967012064 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -1.325710123618 1.468889440591 2.708967012064 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.325710123618 1.468889440591 2.708967012064 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.925984203862 2.207937500664 3.791096810722 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.925984203862 2.207937500664 3.791096810722 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.392225196392 2.223899400292 3.580418838131 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 0.392225196392 2.223899400292 3.580418838131 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.809378727664 -1.468907774274 -1.559346112925 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 0.809378727664 -1.468907774274 -1.559346112925 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 0.809378727664 -1.468907774274 -1.559346112925 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.809378727664 -1.468907774274 -1.559346112925 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.760355070716 -2.240339115916 -3.477509853105 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.760355070716 -2.240339115916 -3.477509853105 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 0.809379150389 1.468911324682 -1.559342576858 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 0.809379150389 1.468911324682 -1.559342576858 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 0.809379150389 1.468911324682 -1.559342576858 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 0.809379150389 1.468911324682 -1.559342576858 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.760352686674 2.240347655622 -3.477504187198 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.760352686674 2.240347655622 -3.477504187198 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.185294159702 -2.163604786803 -0.484394578186 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.185294159702 -2.163604786803 -0.484394578186 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.185294159702 -2.163604786803 -0.484394578186 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.185294159702 -2.163604786803 -0.484394578186 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.185296933749 2.163604611256 -0.484394103704 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.185296933749 2.163604611256 -0.484394103704 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.185296933749 2.163604611256 -0.484394103704 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.185296933749 2.163604611256 -0.484394103704 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.328054379969 -0.000000659752 0.581570331170 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.328054379969 -0.000000659752 0.581570331170 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.328054379969 -0.000000659752 0.581570331170 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.328054379969 -0.000000659752 0.581570331170 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.100014066254 -0.000001404162 2.652945275609 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.100014066254 -0.000001404162 2.652945275609 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.347272993955 -0.000001397842 0.112443553386 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.347272993955 -0.000001397842 0.112443553386 0.1612777588D+00 0.1000000000D+01 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 676.8648849730 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\exo_frame1b3l.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=164757679. 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) = -500.584879981 A.U. after 1 cycles NFock= 1 Conv=0.32D-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= 7.58D+01 3.95D+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= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-13 5.63D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.08D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89867 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01867 4.17456 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 3 2PX -0.00003 0.00002 -0.00002 -0.00007 -0.00009 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00101 -0.00047 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-0.00009 27 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 28 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 29 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 30 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 31 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00006 32 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 33 4 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 34 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 35 5 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 36 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 37 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 38 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 39 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 40 3S 0.00048 0.00012 -0.00126 0.00329 -0.00682 41 3PX -0.00015 -0.00026 -0.00031 0.00184 -0.00257 42 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 43 3PZ 0.00003 -0.00026 -0.00064 -0.00045 0.00021 44 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 45 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 46 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 47 4XY 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0.00963 102 4YZ 0.00715 103 13 H 1S 0.53167 104 2S 0.32674 105 14 H 1S 0.53027 106 2S 0.31902 107 15 C 1S 1.99264 108 2S 0.69815 109 2PX 0.60438 110 2PY 0.70706 111 2PZ 0.71233 112 3S 0.48228 113 3PX 0.13475 114 3PY 0.23681 115 3PZ 0.25907 116 4XX 0.00560 117 4YY -0.00070 118 4ZZ 0.00763 119 4XY 0.01050 120 4XZ 0.01486 121 4YZ 0.00797 122 16 H 1S 0.53953 123 2S 0.31925 124 17 C 1S 1.99264 125 2S 0.69815 126 2PX 0.60438 127 2PY 0.70706 128 2PZ 0.71233 129 3S 0.48228 130 3PX 0.13475 131 3PY 0.23681 132 3PZ 0.25907 133 4XX 0.00560 134 4YY -0.00070 135 4ZZ 0.00763 136 4XY 0.01050 137 4XZ 0.01486 138 4YZ 0.00797 139 18 H 1S 0.53953 140 2S 0.31925 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89246 144 2PY 0.95956 145 2PZ 1.06569 146 3S 1.01998 147 3PX 0.48929 148 3PY 0.56353 149 3PZ 0.62281 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89246 159 2PY 0.95956 160 2PZ 1.06569 161 3S 1.01998 162 3PX 0.48929 163 3PY 0.56353 164 3PZ 0.62281 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72340 174 2PY 0.54087 175 2PZ 0.72453 176 3S 0.44539 177 3PX 0.23824 178 3PY 0.10383 179 3PZ 0.23920 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01365 183 4XY 0.01898 184 4XZ 0.00674 185 4YZ 0.02047 186 22 H 1S 0.54351 187 2S 0.33701 188 23 H 1S 0.54159 189 2S 0.31470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978396 0.366283 0.654522 -0.047069 -0.051474 0.006776 2 H 0.366283 0.592960 -0.047069 -0.006582 0.005506 -0.000131 3 C 0.654522 -0.047069 4.978397 0.366283 0.345816 -0.035311 4 H -0.047069 -0.006582 0.366283 0.592960 -0.041981 -0.005881 5 C -0.051474 0.005506 0.345816 -0.041981 5.070549 0.370090 6 H 0.006776 -0.000131 -0.035311 -0.005881 0.370090 0.610101 7 C 0.345816 -0.041981 -0.051475 0.005506 0.009581 -0.000011 8 H -0.035311 -0.005881 0.006776 -0.000131 -0.000011 0.000000 9 C -0.025714 0.003483 -0.033367 -0.000176 -0.039856 0.005162 10 H 0.005132 -0.000181 0.000880 0.000019 0.001503 -0.000134 11 H -0.004798 0.000493 0.002125 -0.000003 0.001613 -0.000145 12 C -0.033367 -0.000176 -0.025714 0.003483 0.345633 -0.040577 13 H 0.002125 -0.000003 -0.004798 0.000493 -0.030500 -0.002393 14 H 0.000880 0.000019 0.005132 -0.000181 -0.033509 -0.001200 15 C -0.033692 0.002220 -0.017402 0.000008 -0.048201 0.005517 16 H 0.002431 0.000333 0.001584 0.000010 0.003266 -0.000168 17 C -0.017402 0.000008 -0.033692 0.002220 0.347116 -0.036973 18 H 0.001584 0.000010 0.002431 0.000333 -0.063394 -0.004994 19 O 0.002474 -0.000051 0.000846 0.000003 -0.001098 -0.000074 20 O 0.000846 0.000003 0.002474 -0.000051 -0.045176 0.000839 21 C -0.000127 0.000001 -0.000127 0.000001 0.001076 -0.000360 22 H -0.000110 0.000000 -0.000110 0.000000 0.002675 0.000073 23 H 0.000015 0.000000 0.000015 0.000000 -0.000426 -0.000002 7 8 9 10 11 12 1 C 0.345816 -0.035311 -0.025714 0.005132 -0.004798 -0.033367 2 H -0.041981 -0.005881 0.003483 -0.000181 0.000493 -0.000176 3 C -0.051475 0.006776 -0.033367 0.000880 0.002125 -0.025714 4 H 0.005506 -0.000131 -0.000176 0.000019 -0.000003 0.003483 5 C 0.009581 -0.000011 -0.039856 0.001503 0.001613 0.345633 6 H -0.000011 0.000000 0.005162 -0.000134 -0.000145 -0.040577 7 C 5.070549 0.370090 0.345633 -0.033509 -0.030500 -0.039856 8 H 0.370090 0.610101 -0.040577 -0.001200 -0.002393 0.005162 9 C 0.345633 -0.040577 5.086298 0.362107 0.368588 0.357692 10 H -0.033509 -0.001200 0.362107 0.587262 -0.035696 -0.032808 11 H -0.030500 -0.002393 0.368588 -0.035696 0.591211 -0.030335 12 C -0.039856 0.005162 0.357692 -0.032808 -0.030335 5.086298 13 H 0.001613 -0.000145 -0.030335 0.004162 -0.010652 0.368588 14 H 0.001503 -0.000134 -0.032808 -0.009996 0.004162 0.362107 15 C 0.347116 -0.036973 -0.025786 -0.009894 0.004510 -0.024581 16 H -0.063394 -0.004994 0.006121 0.000255 -0.000159 0.000110 17 C -0.048201 0.005517 -0.024581 0.002526 0.000201 -0.025786 18 H 0.003266 -0.000168 0.000110 -0.000040 0.000008 0.006121 19 O -0.045176 0.000839 -0.001634 0.009463 0.000158 0.000883 20 O -0.001098 -0.000074 0.000883 -0.000389 -0.000019 -0.001634 21 C 0.001076 -0.000360 0.000601 -0.000480 0.000015 0.000601 22 H 0.002675 0.000073 -0.001133 0.000190 0.000022 -0.001133 23 H -0.000426 -0.000002 0.000148 0.000119 -0.000002 0.000148 13 14 15 16 17 18 1 C 0.002125 0.000880 -0.033692 0.002431 -0.017402 0.001584 2 H -0.000003 0.000019 0.002220 0.000333 0.000008 0.000010 3 C -0.004798 0.005132 -0.017402 0.001584 -0.033692 0.002431 4 H 0.000493 -0.000181 0.000008 0.000010 0.002220 0.000333 5 C -0.030500 -0.033509 -0.048201 0.003266 0.347116 -0.063394 6 H -0.002393 -0.001200 0.005517 -0.000168 -0.036973 -0.004994 7 C 0.001613 0.001503 0.347116 -0.063394 -0.048201 0.003266 8 H -0.000145 -0.000134 -0.036973 -0.004994 0.005517 -0.000168 9 C -0.030335 -0.032808 -0.025786 0.006121 -0.024581 0.000110 10 H 0.004162 -0.009996 -0.009894 0.000255 0.002526 -0.000040 11 H -0.010652 0.004162 0.004510 -0.000159 0.000201 0.000008 12 C 0.368588 0.362107 -0.024581 0.000110 -0.025786 0.006121 13 H 0.591211 -0.035696 0.000201 0.000008 0.004510 -0.000159 14 H -0.035696 0.587262 0.002526 -0.000040 -0.009894 0.000255 15 C 0.000201 0.002526 4.895962 0.375349 0.330847 -0.036497 16 H 0.000008 -0.000040 0.375349 0.615009 -0.036497 -0.006017 17 C 0.004510 -0.009894 0.330847 -0.036497 4.895962 0.375349 18 H -0.000159 0.000255 -0.036497 -0.006017 0.375349 0.615009 19 O -0.000019 -0.000389 0.227048 -0.042461 -0.032038 0.002697 20 O 0.000158 0.009463 -0.032038 0.002697 0.227049 -0.042461 21 C 0.000015 -0.000480 -0.057771 0.005694 -0.057771 0.005694 22 H 0.000022 0.000190 0.002012 -0.000608 0.002012 -0.000608 23 H -0.000002 0.000119 0.002830 0.000248 0.002830 0.000248 19 20 21 22 23 1 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 2 H -0.000051 0.000003 0.000001 0.000000 0.000000 3 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 4 H 0.000003 -0.000051 0.000001 0.000000 0.000000 5 C -0.001098 -0.045176 0.001076 0.002675 -0.000426 6 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 7 C -0.045176 -0.001098 0.001076 0.002675 -0.000426 8 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 9 C -0.001634 0.000883 0.000601 -0.001133 0.000148 10 H 0.009463 -0.000389 -0.000480 0.000190 0.000119 11 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 12 C 0.000883 -0.001634 0.000601 -0.001133 0.000148 13 H -0.000019 0.000158 0.000015 0.000022 -0.000002 14 H -0.000389 0.009463 -0.000480 0.000190 0.000119 15 C 0.227048 -0.032038 -0.057771 0.002012 0.002830 16 H -0.042461 0.002697 0.005694 -0.000608 0.000248 17 C -0.032038 0.227049 -0.057771 0.002012 0.002830 18 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 19 O 8.257476 -0.048508 0.264208 -0.053405 -0.033600 20 O -0.048508 8.257475 0.264208 -0.053405 -0.033600 21 C 0.264208 0.264208 4.641958 0.352789 0.373222 22 H -0.053405 -0.053405 0.352789 0.701779 -0.073482 23 H -0.033600 -0.033600 0.373222 -0.073482 0.617889 Mulliken charges: 1 1 C -0.118214 2 H 0.130735 3 C -0.118214 4 H 0.130735 5 C -0.148797 6 H 0.129801 7 C -0.148797 8 H 0.129801 9 C -0.280859 10 H 0.150712 11 H 0.141596 12 C -0.280859 13 H 0.141596 14 H 0.150712 15 C 0.126689 16 H 0.141225 17 C 0.126689 18 H 0.141225 19 O -0.507640 20 O -0.507640 21 C 0.206316 22 H 0.119482 23 H 0.143710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 3 C 0.012520 5 C -0.018996 7 C -0.018996 9 C 0.011448 12 C 0.011448 15 C 0.267914 17 C 0.267914 19 O -0.507640 20 O -0.507640 21 C 0.469508 APT charges: 1 1 C -0.029107 2 H 0.006839 3 C -0.029107 4 H 0.006839 5 C 0.045597 6 H -0.046242 7 C 0.045597 8 H -0.046242 9 C 0.072401 10 H -0.023015 11 H -0.039032 12 C 0.072401 13 H -0.039032 14 H -0.023015 15 C 0.439904 16 H -0.066551 17 C 0.439904 18 H -0.066550 19 O -0.690646 20 O -0.690646 21 C 0.841406 22 H -0.105721 23 H -0.075984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022268 3 C -0.022268 5 C -0.000645 7 C -0.000645 9 C 0.010354 12 C 0.010354 15 C 0.373354 17 C 0.373354 19 O -0.690646 20 O -0.690646 21 C 0.659701 Electronic spatial extent (au): = 1323.8374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4597 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= 2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4212 YY= -1.7995 ZZ= 1.3783 XY= 0.0000 XZ= 2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0230 YYY= 0.0000 ZZZ= -2.8511 XYY= -8.7966 XXY= 0.0000 XXZ= 1.5949 XZZ= 5.9706 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6993 YYYY= -446.1379 ZZZZ= -383.2122 XXXY= 0.0000 XXXZ= 18.3465 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7473 ZZZY= 0.0000 XXYY= -234.1632 XXZZ= -209.6013 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= 4.0966 ZZXY= 0.0000 N-N= 6.768648849730D+02 E-N=-2.518921987381D+03 KE= 4.960157342847D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272903 13 O -0.991855 2.736009 14 O -0.862673 1.369832 15 O -0.752367 1.586285 16 O -0.749561 1.504885 17 O -0.741182 1.507962 18 O -0.641570 1.710405 19 O -0.618470 1.581058 20 O -0.592237 1.505137 21 O -0.587799 1.480913 22 O -0.527941 1.019403 23 O -0.509546 1.090733 24 O -0.497701 1.537375 25 O -0.485261 1.473045 26 O -0.448348 1.147930 27 O -0.437963 1.530530 28 O -0.433314 1.390934 29 O -0.405296 1.380800 30 O -0.405044 1.341056 31 O -0.394954 1.177184 32 O -0.386049 1.201118 33 O -0.376009 1.489381 34 O -0.351925 1.595998 35 O -0.335970 2.232291 36 O -0.323676 1.652747 37 O -0.307107 1.458560 38 O -0.299961 1.564030 39 O -0.262196 2.081982 40 O -0.261261 1.597129 41 O -0.237735 1.751473 42 V 0.012001 1.420131 43 V 0.081308 0.928633 44 V 0.101525 1.057248 45 V 0.109084 0.991361 46 V 0.130885 1.874996 47 V 0.135916 1.155916 48 V 0.140622 1.546445 49 V 0.144994 1.066035 50 V 0.154699 1.194916 51 V 0.171914 1.351365 52 V 0.173280 1.563167 53 V 0.176102 1.276554 54 V 0.202035 1.723151 55 V 0.205304 1.205817 56 V 0.210666 1.601289 57 V 0.220243 1.666716 58 V 0.223652 1.690867 59 V 0.227627 1.186318 60 V 0.239906 1.564304 61 V 0.246744 1.897555 62 V 0.255221 1.660893 63 V 0.280589 1.671456 64 V 0.317096 2.495820 65 V 0.345307 1.893877 66 V 0.398420 2.188080 67 V 0.422390 2.115034 68 V 0.487671 1.683432 69 V 0.500291 1.874975 70 V 0.516241 1.797109 71 V 0.538632 1.935796 72 V 0.552038 2.649890 73 V 0.555047 2.022788 74 V 0.564200 2.301583 75 V 0.595792 2.315343 76 V 0.595977 2.435882 77 V 0.611270 2.342560 78 V 0.622505 2.207564 79 V 0.635244 2.521467 80 V 0.640668 2.283225 81 V 0.667164 2.358613 82 V 0.675206 2.460651 83 V 0.678649 2.701693 84 V 0.710876 2.371460 85 V 0.711421 2.257601 86 V 0.768237 2.206836 87 V 0.784683 2.153927 88 V 0.807885 2.693041 89 V 0.810953 2.249219 90 V 0.825026 2.395187 91 V 0.831578 2.609370 92 V 0.845348 2.784471 93 V 0.848274 2.792942 94 V 0.852546 2.492534 95 V 0.864612 2.688590 96 V 0.867537 2.607173 97 V 0.880279 2.586382 98 V 0.899000 2.533280 99 V 0.916035 2.689560 100 V 0.920731 2.403185 101 V 0.933707 2.518192 102 V 0.940890 2.862106 103 V 0.948589 2.797676 104 V 0.963654 2.540172 105 V 1.026820 2.599979 106 V 1.032057 2.802275 107 V 1.087934 2.312707 108 V 1.106551 2.872541 109 V 1.112241 3.112490 110 V 1.160049 2.386147 111 V 1.174790 2.557207 112 V 1.198246 2.562497 113 V 1.213517 2.288460 114 V 1.256044 2.482526 115 V 1.304690 2.609022 116 V 1.330205 2.550719 117 V 1.373056 2.938939 118 V 1.392207 2.868375 119 V 1.485237 2.626408 120 V 1.488909 2.678650 121 V 1.532443 2.725633 122 V 1.583313 2.743488 123 V 1.608995 2.758681 124 V 1.626636 2.900392 125 V 1.638738 2.834856 126 V 1.671436 2.897489 127 V 1.699201 2.985528 128 V 1.712286 3.009317 129 V 1.743285 2.988663 130 V 1.766138 3.038815 131 V 1.771460 3.106080 132 V 1.781176 3.047476 133 V 1.835456 3.347810 134 V 1.837235 3.057170 135 V 1.871272 3.326256 136 V 1.905989 3.274545 137 V 1.925466 3.387351 138 V 1.932741 3.290484 139 V 1.997072 3.524992 140 V 2.011353 3.877152 141 V 2.014799 3.693326 142 V 2.021783 3.390628 143 V 2.051475 3.637619 144 V 2.056797 3.502472 145 V 2.072631 3.515846 146 V 2.096435 3.527798 147 V 2.124974 3.542157 148 V 2.129598 3.629527 149 V 2.187378 3.452640 150 V 2.210558 3.741692 151 V 2.216163 3.874037 152 V 2.244082 3.805951 153 V 2.263053 3.674956 154 V 2.310618 3.759561 155 V 2.366546 3.767898 156 V 2.373209 3.814505 157 V 2.391228 3.785350 158 V 2.412333 3.733809 159 V 2.441144 4.009335 160 V 2.463029 3.895638 161 V 2.468381 3.929056 162 V 2.488339 3.944727 163 V 2.544564 3.988161 164 V 2.572866 4.036112 165 V 2.623856 4.313203 166 V 2.669987 4.162914 167 V 2.676457 4.200247 168 V 2.695471 4.183638 169 V 2.706655 4.236212 170 V 2.726969 4.238459 171 V 2.777134 4.474578 172 V 2.821743 4.340479 173 V 2.825682 4.374270 174 V 2.868957 4.647958 175 V 2.898675 4.626142 176 V 2.926771 4.663687 177 V 2.990722 4.591563 178 V 3.155954 5.126538 179 V 4.018666 10.853951 180 V 4.174555 10.154310 181 V 4.213954 10.609870 182 V 4.268067 10.215059 183 V 4.274132 10.388645 184 V 4.414556 10.638119 185 V 4.428030 10.558971 186 V 4.560059 10.554814 187 V 4.564672 10.637062 188 V 4.712798 11.132472 189 V 5.031562 12.107937 Total kinetic energy from orbitals= 4.960157342847D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 10.747 0.000 114.202 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.1028 -1.7122 -0.0009 0.0004 0.0009 6.7550 Low frequencies --- 109.2948 159.5831 236.6385 Diagonal vibrational polarizability: 12.0964998 3.4685985 9.7956956 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.2930 159.5811 236.6378 Red. masses -- 5.2672 2.3093 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8246 4.4606 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 2 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 3 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 4 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 5 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 6 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 7 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 8 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 9 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 10 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 11 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 12 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 13 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 14 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 15 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 16 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 17 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 18 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 19 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 20 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 21 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 22 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 23 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 4 5 6 A A A Frequencies -- 250.3959 349.9549 366.8593 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3645 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 2 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 3 6 0.01 0.03 -0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 4 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 5 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 6 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 7 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 8 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 9 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 10 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 11 1 0.39 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 12 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 13 1 -0.39 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 14 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 15 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 16 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 17 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 18 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 19 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 20 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 21 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 23 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.2791 489.1134 584.4432 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9172 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.21 0.20 0.00 0.08 0.09 0.13 0.18 2 1 -0.26 0.01 0.41 0.13 0.04 0.16 0.13 -0.04 0.35 3 6 0.14 -0.02 -0.21 0.20 0.00 0.08 -0.09 0.13 -0.18 4 1 0.26 0.01 -0.41 0.13 -0.04 0.16 -0.13 -0.04 -0.35 5 6 0.10 -0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 -0.02 6 1 0.02 -0.04 0.05 0.22 0.03 0.00 -0.09 0.10 0.12 7 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 0.19 0.09 0.02 8 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 9 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 10 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 11 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 12 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 13 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 14 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 15 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 0.09 0.03 0.00 16 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 0.10 0.04 0.00 17 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 -0.09 0.03 0.00 18 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 -0.10 0.04 0.00 19 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 20 8 0.08 0.09 0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 21 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 22 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 23 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.1107 638.8545 717.0282 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3722 4.0469 37.2622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.06 0.14 -0.14 0.01 -0.07 0.04 0.00 -0.12 2 1 -0.31 0.02 0.33 0.03 -0.19 -0.13 -0.30 -0.02 0.60 3 6 0.16 -0.06 -0.14 -0.14 -0.01 -0.07 0.04 0.00 -0.12 4 1 0.31 0.02 -0.33 0.03 0.19 -0.13 -0.30 0.02 0.60 5 6 0.02 -0.03 0.13 0.03 -0.30 0.01 0.02 -0.03 -0.02 6 1 0.02 -0.03 -0.05 0.10 -0.29 0.04 0.03 -0.03 -0.03 7 6 -0.02 -0.03 -0.13 0.03 0.30 0.01 0.02 0.03 -0.02 8 1 -0.02 -0.03 0.05 0.10 0.29 0.04 0.03 0.03 -0.03 9 6 -0.01 0.11 -0.14 0.01 0.05 0.22 0.01 0.01 0.05 10 1 -0.07 0.04 -0.08 -0.04 -0.09 0.21 0.05 0.01 -0.04 11 1 -0.07 0.09 -0.24 -0.07 -0.07 0.04 0.06 -0.05 0.09 12 6 0.01 0.11 0.14 0.01 -0.05 0.22 0.01 -0.01 0.05 13 1 0.07 0.09 0.24 -0.07 0.07 0.04 0.06 0.05 0.09 14 1 0.07 0.04 0.08 -0.04 0.09 0.21 0.05 -0.01 -0.04 15 6 0.05 -0.05 -0.12 0.10 0.05 -0.21 -0.02 0.01 0.06 16 1 0.20 0.07 -0.17 0.10 -0.19 -0.12 -0.05 0.06 0.04 17 6 -0.05 -0.05 0.12 0.10 -0.05 -0.21 -0.02 -0.01 0.06 18 1 -0.20 0.07 0.17 0.10 0.19 -0.12 -0.05 -0.06 0.04 19 8 0.04 -0.02 0.02 -0.02 0.00 0.03 -0.01 -0.01 -0.01 20 8 -0.04 -0.02 -0.02 -0.02 0.00 0.03 -0.01 0.01 -0.01 21 6 0.00 0.05 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 22 1 0.00 0.04 0.00 0.03 0.00 0.01 -0.04 0.00 -0.02 23 1 0.00 0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 744.0013 793.4587 797.3711 Red. masses -- 9.8957 5.1448 3.9113 Frc consts -- 3.2273 1.9084 1.4652 IR Inten -- 0.2186 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 2 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 3 6 0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 4 1 0.02 0.01 0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 5 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 6 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 7 6 0.04 0.04 -0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 8 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 9 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 10 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 11 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 12 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 13 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 14 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 15 6 -0.12 0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 16 1 -0.03 0.05 0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 17 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 18 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 19 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.03 20 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 21 6 0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 0.04 22 1 0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 23 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7657 835.2468 870.3146 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4251 4.5307 7.1577 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.04 -0.06 0.03 -0.04 0.03 0.00 -0.03 2 1 0.07 0.01 0.02 -0.14 0.20 -0.13 -0.07 -0.01 0.19 3 6 0.06 -0.01 0.04 0.06 0.03 0.04 0.03 0.00 -0.03 4 1 0.07 -0.01 0.02 0.14 0.20 0.13 -0.07 0.01 0.19 5 6 -0.02 -0.05 0.02 0.00 -0.11 0.03 -0.04 -0.02 0.10 6 1 0.00 -0.05 0.07 -0.03 -0.11 0.13 -0.19 -0.02 0.38 7 6 -0.02 0.05 0.02 0.00 -0.11 -0.03 -0.04 0.02 0.10 8 1 0.00 0.05 0.07 0.03 -0.11 -0.13 -0.19 0.02 0.38 9 6 -0.10 0.05 -0.04 0.02 0.01 0.18 0.03 0.13 -0.08 10 1 0.19 0.34 -0.34 0.01 0.16 0.32 -0.11 -0.03 0.05 11 1 0.23 -0.28 0.22 -0.01 0.16 0.23 -0.10 0.31 -0.15 12 6 -0.10 -0.05 -0.04 -0.02 0.01 -0.18 0.03 -0.13 -0.08 13 1 0.23 0.28 0.22 0.01 0.16 -0.23 -0.10 -0.31 -0.15 14 1 0.19 -0.34 -0.34 -0.01 0.16 -0.32 -0.11 0.03 0.05 15 6 0.02 0.00 -0.03 0.06 0.06 -0.09 -0.02 -0.10 -0.06 16 1 -0.01 -0.08 0.00 0.15 0.24 -0.17 -0.01 -0.28 0.02 17 6 0.02 0.00 -0.03 -0.06 0.06 0.09 -0.02 0.10 -0.06 18 1 -0.01 0.08 0.00 -0.15 0.24 0.17 -0.01 0.28 0.02 19 8 -0.01 0.00 0.00 0.03 -0.04 0.03 0.02 0.02 0.01 20 8 -0.01 0.00 0.00 -0.03 -0.04 -0.03 0.02 -0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.03 23 1 0.00 0.00 0.01 0.00 0.10 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4190 962.5326 964.1261 Red. masses -- 2.2593 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9602 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.08 0.14 0.04 0.07 -0.09 0.00 0.07 2 1 0.35 -0.22 -0.19 0.14 0.05 0.10 0.20 0.08 -0.62 3 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 0.09 0.00 -0.07 4 1 -0.35 -0.22 0.19 0.14 -0.05 0.10 -0.20 0.08 0.62 5 6 0.08 0.04 -0.02 -0.13 -0.11 -0.05 -0.03 0.01 -0.01 6 1 0.25 0.05 -0.02 -0.41 -0.12 -0.24 -0.10 0.00 -0.05 7 6 -0.08 0.04 0.02 -0.13 0.11 -0.05 0.03 0.01 0.01 8 1 -0.25 0.05 0.02 -0.41 0.12 -0.24 0.10 0.00 0.05 9 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 0.04 -0.01 -0.02 10 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 -0.03 -0.01 0.12 11 1 0.04 0.00 0.17 -0.09 0.07 -0.04 -0.05 -0.02 -0.15 12 6 0.05 -0.01 -0.02 0.01 0.08 0.01 -0.04 -0.01 0.02 13 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 0.05 -0.02 0.15 14 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 0.03 -0.01 -0.12 15 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 -0.02 -0.01 0.02 16 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 -0.04 -0.05 0.03 17 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 0.02 -0.01 -0.02 18 1 0.07 0.18 0.19 -0.02 0.02 0.01 0.04 -0.05 -0.03 19 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 20 8 0.01 -0.07 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 21 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 0.07 0.00 0.02 0.00 0.02 0.00 0.02 0.00 23 1 0.00 0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5900 999.4882 1025.1722 Red. masses -- 2.7318 4.8962 4.5444 Frc consts -- 1.5698 2.8818 2.8140 IR Inten -- 37.0448 16.5822 10.8211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 2 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 3 6 0.06 -0.02 0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 4 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 5 6 -0.05 0.08 -0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 6 1 -0.20 0.08 -0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 7 6 0.05 0.08 0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 8 1 0.20 0.08 0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 9 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 10 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 11 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 12 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 13 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 14 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 15 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 16 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 17 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 18 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 19 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 20 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 21 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 22 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 23 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8095 1052.1487 1066.6710 Red. masses -- 2.4747 2.1470 3.1894 Frc consts -- 1.5463 1.4003 2.1380 IR Inten -- 8.0642 1.0820 11.8220 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.03 0.00 0.04 -0.03 -0.04 0.02 0.02 2 1 -0.06 0.20 -0.06 -0.10 0.18 -0.05 -0.09 0.17 -0.10 3 6 0.04 -0.01 0.03 0.00 0.04 0.03 0.04 0.02 -0.02 4 1 -0.06 -0.20 -0.06 0.10 0.18 0.05 0.09 0.17 0.10 5 6 -0.08 0.05 -0.07 -0.01 -0.05 -0.16 -0.10 0.00 0.02 6 1 -0.04 0.04 0.00 -0.02 -0.06 -0.54 -0.35 -0.01 0.01 7 6 -0.08 -0.05 -0.07 0.01 -0.05 0.16 0.10 0.00 -0.02 8 1 -0.04 -0.04 0.00 0.02 -0.06 0.54 0.35 -0.01 -0.01 9 6 0.01 0.18 0.06 -0.02 -0.02 -0.07 -0.12 0.00 0.01 10 1 -0.03 0.15 0.10 -0.02 -0.11 -0.14 0.07 0.08 -0.30 11 1 -0.01 0.36 0.14 0.01 -0.12 -0.09 0.12 -0.06 0.33 12 6 0.01 -0.18 0.06 0.02 -0.02 0.07 0.12 0.00 -0.01 13 1 -0.01 -0.36 0.14 -0.01 -0.12 0.09 -0.12 -0.06 -0.33 14 1 -0.03 -0.15 0.10 0.02 -0.11 0.14 -0.07 0.08 0.30 15 6 0.05 0.10 -0.01 0.07 0.05 -0.07 0.16 -0.05 0.07 16 1 0.12 0.41 -0.13 0.09 0.17 -0.12 -0.02 -0.05 0.06 17 6 0.05 -0.10 -0.01 -0.07 0.05 0.07 -0.16 -0.05 -0.07 18 1 0.12 -0.41 -0.13 -0.09 0.17 0.12 0.02 -0.05 -0.06 19 8 -0.02 -0.02 -0.01 0.00 0.01 0.02 -0.11 -0.05 -0.07 20 8 -0.02 0.02 -0.01 0.00 0.01 -0.02 0.11 -0.05 0.07 21 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 22 1 -0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 23 1 0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 1092.5911 1117.5013 1138.1722 Red. masses -- 2.8445 2.7901 2.1708 Frc consts -- 2.0007 2.0529 1.6569 IR Inten -- 24.3553 12.6031 130.2715 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 0.01 0.01 2 1 -0.18 0.17 0.05 0.03 -0.08 0.01 -0.13 0.27 -0.08 3 6 0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 -0.01 0.01 4 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 -0.13 -0.27 -0.08 5 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 -0.02 -0.01 -0.01 6 1 0.26 0.04 0.24 0.40 0.00 -0.04 0.29 -0.01 -0.15 7 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 -0.02 0.01 -0.01 8 1 0.26 -0.04 0.24 -0.40 0.00 0.04 0.29 0.01 -0.15 9 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 0.01 10 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 -0.01 -0.06 -0.06 11 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 -0.02 0.14 0.07 12 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 0.01 13 1 -0.02 -0.11 0.08 0.10 0.12 0.27 -0.02 -0.14 0.07 14 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 -0.01 0.06 -0.06 15 6 0.11 0.13 -0.06 0.15 0.04 0.12 -0.08 0.04 -0.02 16 1 0.00 0.18 -0.08 0.13 0.22 0.04 -0.02 -0.27 0.11 17 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 -0.08 -0.04 -0.02 18 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 -0.02 0.27 0.11 19 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 0.09 0.03 0.09 20 8 -0.04 0.02 0.00 0.07 -0.04 0.05 0.09 -0.03 0.09 21 6 0.02 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.19 22 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 -0.40 0.00 -0.21 23 1 0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0884 1169.3512 1191.2046 Red. masses -- 1.2974 1.0812 2.0011 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5262 8.3616 111.0148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 2 1 0.22 -0.43 0.14 0.16 -0.30 0.08 0.05 -0.10 0.04 3 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 4 1 0.22 0.43 0.14 0.16 0.30 0.08 0.05 0.10 0.04 5 6 -0.01 0.02 0.03 -0.01 0.02 0.02 -0.02 0.01 0.02 6 1 -0.24 0.02 0.02 0.15 0.02 -0.32 0.00 0.01 0.09 7 6 -0.01 -0.02 0.03 -0.01 -0.02 0.02 -0.02 -0.01 0.02 8 1 -0.24 -0.02 0.02 0.15 -0.02 -0.32 0.00 -0.01 0.09 9 6 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 10 1 0.01 0.11 0.08 -0.01 0.01 -0.02 0.00 -0.04 -0.04 11 1 0.00 -0.05 -0.04 0.01 0.34 0.25 -0.01 -0.04 -0.04 12 6 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.05 -0.04 0.01 -0.34 0.25 -0.01 0.04 -0.04 14 1 0.01 -0.11 0.08 -0.01 -0.01 -0.02 0.00 0.04 -0.04 15 6 -0.02 0.04 -0.03 0.02 0.01 0.00 -0.05 0.05 -0.03 16 1 0.04 0.23 -0.11 -0.07 -0.23 0.10 0.07 0.18 -0.08 17 6 -0.02 -0.04 -0.03 0.02 -0.01 0.00 -0.05 -0.05 -0.03 18 1 0.04 -0.23 -0.11 -0.07 0.23 0.10 0.07 -0.18 -0.08 19 8 0.02 0.01 0.04 -0.01 -0.01 -0.01 0.11 0.00 0.02 20 8 0.02 -0.01 0.04 -0.01 0.01 -0.01 0.11 0.00 0.02 21 6 0.02 0.00 -0.09 -0.01 0.00 0.03 -0.21 0.00 0.04 22 1 -0.29 0.00 -0.12 0.09 0.00 0.04 0.49 0.00 0.13 23 1 0.11 0.00 0.26 -0.04 0.00 -0.09 -0.36 0.00 -0.62 34 35 36 A A A Frequencies -- 1208.3864 1219.2483 1268.6861 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3840 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 0.01 0.01 2 1 -0.13 0.21 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 3 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 4 1 -0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 5 6 -0.01 -0.02 0.07 0.00 0.00 0.00 0.04 -0.01 -0.01 6 1 -0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 -0.01 0.06 7 6 -0.01 0.02 0.07 0.00 0.00 0.00 -0.04 -0.01 0.01 8 1 -0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 -0.01 -0.06 9 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 -0.01 10 1 0.02 0.40 0.34 0.00 0.00 0.01 -0.04 -0.40 -0.13 11 1 0.01 -0.02 -0.05 0.01 0.01 0.01 -0.04 0.39 0.10 12 6 0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.01 13 1 0.01 0.02 -0.05 -0.01 0.01 -0.01 0.04 0.39 -0.10 14 1 0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 -0.40 0.13 15 6 0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 16 1 -0.06 -0.05 0.02 -0.02 -0.07 0.03 0.05 -0.15 0.03 17 6 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 18 1 -0.06 0.05 0.02 0.02 -0.07 -0.03 -0.05 -0.15 -0.03 19 8 0.00 -0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 21 6 -0.02 0.00 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 0.06 0.00 0.02 0.00 -0.69 0.00 0.00 0.01 0.00 23 1 -0.03 0.00 -0.05 0.00 0.71 0.00 0.00 -0.03 0.00 37 38 39 A A A Frequencies -- 1289.1732 1303.4489 1326.1216 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0143 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.01 0.02 0.01 0.02 0.03 0.00 2 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 0.11 -0.13 0.05 3 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 4 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 -0.11 -0.13 -0.05 5 6 0.11 -0.02 0.02 -0.02 0.00 0.11 0.08 -0.01 0.01 6 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 -0.33 -0.02 -0.14 7 6 0.11 0.02 0.02 0.02 0.00 -0.11 -0.08 -0.01 -0.01 8 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 0.33 -0.02 0.14 9 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 10 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 0.01 0.23 0.15 11 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 -0.21 -0.11 12 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 13 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 -0.21 0.11 14 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 -0.01 0.23 -0.15 15 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 16 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 0.33 -0.26 0.09 17 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 18 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 -0.33 -0.26 -0.09 19 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 20 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1338.2114 1348.1796 1372.8895 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 2 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 -0.03 0.03 -0.03 3 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 4 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 -0.03 -0.03 -0.03 5 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.09 0.05 0.01 6 1 -0.34 0.00 0.04 -0.14 0.00 0.35 -0.47 0.04 0.00 7 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.09 -0.05 0.01 8 1 0.34 0.00 -0.04 0.14 0.00 -0.35 -0.47 -0.04 0.00 9 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 0.05 0.02 10 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 -0.19 -0.20 11 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.06 12 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 -0.05 0.02 13 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 0.08 -0.06 14 1 0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 0.19 -0.20 15 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 0.12 0.00 16 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 0.06 -0.34 0.19 17 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 18 1 0.13 0.43 0.17 -0.07 0.14 0.06 0.06 0.34 0.19 19 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 20 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 43 44 45 A A A Frequencies -- 1379.6281 1394.4731 1397.2941 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2749 0.2830 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.03 -0.04 0.01 -0.01 0.01 2 1 0.00 0.02 0.00 0.10 -0.26 0.05 0.02 -0.02 0.00 3 6 0.00 -0.01 0.00 0.07 0.03 0.04 0.01 0.01 0.01 4 1 0.00 -0.02 0.00 -0.10 -0.26 -0.05 0.02 0.02 0.00 5 6 0.02 -0.03 -0.02 -0.07 -0.01 -0.06 -0.01 0.00 -0.08 6 1 -0.03 -0.03 0.21 0.12 0.00 0.19 -0.08 0.01 0.43 7 6 0.02 0.03 -0.02 0.07 -0.01 0.06 -0.01 0.00 -0.08 8 1 -0.03 0.03 0.21 -0.12 0.00 -0.19 -0.08 -0.01 0.43 9 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.01 0.00 -0.06 -0.01 10 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 -0.01 0.14 0.19 11 1 0.02 0.20 0.21 0.02 0.08 0.07 0.03 0.11 0.15 12 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 0.06 -0.01 13 1 0.02 -0.20 0.21 -0.02 0.08 -0.07 0.03 -0.11 0.15 14 1 0.01 -0.13 0.10 0.01 -0.10 0.10 -0.01 -0.14 0.19 15 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 0.03 0.05 0.00 16 1 0.57 -0.06 0.04 0.51 0.13 -0.05 -0.42 -0.14 0.09 17 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 0.03 -0.05 0.00 18 1 0.57 0.06 0.04 -0.51 0.13 0.05 -0.42 0.14 0.09 19 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 0.01 0.00 0.01 20 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.17 0.00 -0.01 0.00 0.00 23 1 0.02 0.00 0.03 0.00 0.20 0.00 -0.02 0.00 -0.04 46 47 48 A A A Frequencies -- 1410.5436 1458.0959 1523.1319 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2594 1.1217 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.04 0.01 0.00 0.01 0.00 0.00 0.00 2 1 -0.20 0.42 -0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 3 6 -0.08 -0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 4 1 0.20 0.42 0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 5 6 0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 6 1 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 7 6 -0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 8 1 0.05 0.05 0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 9 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 10 1 0.01 0.16 0.11 0.00 -0.01 0.00 0.29 0.27 -0.32 11 1 0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 0.24 -0.28 12 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 13 1 -0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 0.24 0.28 14 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 0.32 15 6 -0.05 -0.04 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 16 1 0.35 0.20 -0.07 -0.18 0.08 -0.03 -0.01 0.00 0.00 17 6 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 18 1 -0.35 0.20 0.07 0.18 0.08 0.03 0.01 0.00 0.00 19 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 23 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9173 1590.5928 1688.6068 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4807 4.9325 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 2 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 3 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 6 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 0.13 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 8 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 0.13 9 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 0.01 0.01 10 1 0.29 0.26 -0.31 0.05 0.05 -0.04 0.04 0.01 -0.06 11 1 -0.32 0.24 -0.27 -0.05 0.03 -0.04 -0.04 0.00 -0.05 12 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 -0.01 0.01 13 1 -0.32 -0.24 -0.27 -0.05 -0.03 -0.04 -0.04 0.00 -0.05 14 1 0.29 -0.26 -0.31 0.05 -0.05 -0.04 0.04 -0.01 -0.06 15 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 16 1 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.03 0.00 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 18 1 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 0.03 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.11 0.00 0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 23 1 0.02 0.00 0.11 -0.13 0.00 -0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3992 3066.3937 3068.2444 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8240 16.5049 90.0649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.40 -0.16 0.19 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.40 -0.17 0.26 -0.02 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.40 -0.17 -0.26 -0.02 0.01 0.01 14 1 0.01 0.00 0.01 -0.40 -0.16 -0.19 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 -0.04 -0.10 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.00 0.01 -0.01 0.00 -0.03 0.07 0.00 0.04 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 -0.04 22 1 0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 0.17 23 1 -0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 0.24 55 56 57 A A A Frequencies -- 3073.4894 3076.0755 3087.0910 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1027 IR Inten -- 1.7477 33.7008 75.0378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 6 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 7 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 8 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 9 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 10 1 0.06 -0.02 0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 11 1 -0.06 -0.03 0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 12 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 13 1 0.06 -0.03 -0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 14 1 -0.06 -0.02 -0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 15 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 16 1 0.01 0.26 0.64 0.00 0.02 0.04 0.01 0.24 0.57 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 -0.01 0.26 -0.64 0.00 -0.02 0.04 0.01 -0.24 0.57 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 0.01 -0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8754 3099.6190 3100.3875 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2333 0.1986 5.4729 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.02 5 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 1 -0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 0.61 -0.01 7 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 8 1 0.02 0.68 0.01 0.00 0.03 0.00 -0.02 -0.61 -0.01 9 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 10 1 -0.08 0.03 -0.04 0.43 -0.18 0.22 0.11 -0.04 0.05 11 1 0.05 0.02 -0.03 0.37 0.17 -0.25 -0.09 -0.04 0.06 12 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 13 1 -0.05 0.02 0.03 -0.37 0.17 0.26 -0.09 0.04 0.06 14 1 0.08 0.03 0.04 -0.43 -0.18 -0.22 0.11 0.04 0.05 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 16 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 -0.12 -0.29 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 18 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 0.12 -0.29 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 61 62 63 A A A Frequencies -- 3119.0328 3183.2191 3205.5097 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4641 8.3750 31.6063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 2 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.40 0.26 3 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 4 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.40 0.26 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 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 0.01 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 897.206761528.167271667.70349 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18098 1.08217 Zero-point vibrational energy 525833.8 (Joules/Mol) 125.67729 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.25 229.60 340.47 360.26 503.51 (Kelvin) 527.83 571.60 703.72 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.83 1637.57 1661.91 1682.43 1713.88 1738.60 1754.22 1825.35 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.33 2010.39 2029.46 2097.87 2191.44 2217.03 2288.51 2429.53 4291.00 4411.85 4414.51 4422.06 4425.78 4441.63 4454.27 4459.65 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848798D-77 -77.071196 -177.462987 Total V=0 0.112405D+16 15.050785 34.655712 Vib (Bot) 0.212710D-90 -90.672213 -208.780485 Vib (Bot) 1 0.187425D+01 0.272828 0.628209 Vib (Bot) 2 0.126701D+01 0.102782 0.236664 Vib (Bot) 3 0.829874D+00 -0.080988 -0.186482 Vib (Bot) 4 0.779306D+00 -0.108292 -0.249351 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640128 Vib (Bot) 6 0.497325D+00 -0.303360 -0.698512 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799543 Vib (Bot) 8 0.339255D+00 -0.469474 -1.081003 Vib (Bot) 9 0.259569D+00 -0.585747 -1.348731 Vib (V=0) 0.281688D+02 1.449768 3.338214 Vib (V=0) 1 0.243980D+01 0.387354 0.891915 Vib (V=0) 2 0.186210D+01 0.270004 0.621707 Vib (V=0) 3 0.146886D+01 0.166981 0.384487 Vib (V=0) 4 0.142591D+01 0.154094 0.354814 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081066 0.186660 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043060 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733438 13.201728 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069605 -0.000046147 0.000038229 2 1 0.000000677 -0.000008618 -0.000004478 3 6 0.000069615 0.000046157 0.000038234 4 1 0.000000675 0.000008617 -0.000004476 5 6 -0.000071531 -0.000033000 -0.000026967 6 1 0.000000221 -0.000013130 0.000003841 7 6 -0.000071527 0.000033020 -0.000026932 8 1 0.000000223 0.000013128 0.000003834 9 6 -0.000002757 0.000059603 0.000021854 10 1 -0.000042923 -0.000008716 -0.000009745 11 1 0.000010236 -0.000010827 0.000020261 12 6 -0.000002741 -0.000059602 0.000021898 13 1 0.000010233 0.000010819 0.000020256 14 1 -0.000042925 0.000008712 -0.000009764 15 6 0.000053275 -0.000088844 -0.000018837 16 1 0.000019497 0.000013421 0.000027646 17 6 0.000053277 0.000088828 -0.000018875 18 1 0.000019510 -0.000013446 0.000027630 19 8 -0.000072223 -0.000089249 -0.000084457 20 8 -0.000072292 0.000089345 -0.000084393 21 6 0.000225107 -0.000000072 0.000206894 22 1 -0.000059501 0.000000017 -0.000115506 23 1 -0.000093733 -0.000000016 -0.000026146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225107 RMS 0.000057731 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109171 RMS 0.000024750 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11117 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26824 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 72.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054035 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R4 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R5 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93675 0.00003 0.00000 0.00012 0.00011 2.93687 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R15 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R16 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R17 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R18 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R19 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R20 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R21 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R25 2.07300 -0.00009 0.00000 -0.00037 -0.00037 2.07262 A1 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A2 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A3 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A4 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A5 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A6 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A7 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A8 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A9 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A12 1.89965 0.00004 0.00000 0.00029 0.00029 1.89995 A13 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A14 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A15 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A16 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A17 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A18 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A19 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A20 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A21 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A22 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A23 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A24 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A25 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A26 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A27 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A28 1.93619 0.00000 0.00000 0.00011 0.00011 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I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 45 minutes 6.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 14:20:05 2017.