Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8124. 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 02-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_ b3lyp_631gd_2.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ ex2 exo product b3lyp 6-31gd 2 ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.0143 -0.66982 -0.72866 C -2.01431 0.66973 -0.72872 C -0.82094 1.29561 -0.03717 C 0.43575 0.77731 -0.7848 C 0.43576 -0.77737 -0.78473 C -0.82091 -1.29563 -0.03705 H -0.84423 2.38917 -0.06062 H -2.80165 1.27572 -1.16941 H -2.80162 -1.27587 -1.16929 H 0.44808 1.1848 -1.80041 H 0.44809 -1.18495 -1.80032 H -0.84419 -2.38919 -0.06041 C -0.78645 -0.77713 1.42758 H -1.65629 -1.16868 1.96433 H 0.10285 -1.17623 1.92626 C -0.78646 0.77725 1.42751 H -1.65631 1.16883 1.96423 H 0.10283 1.1764 1.92616 O 1.67032 -1.14555 -0.16905 O 1.6703 1.14556 -0.16914 C 2.25995 0.00003 0.41016 H 2.10942 0.00008 1.5024 H 3.33464 0.00004 0.19021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 estimate D2E/DX2 ! ! R2 R(1,6) 1.5146 estimate D2E/DX2 ! ! R3 R(1,9) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.5146 estimate D2E/DX2 ! ! R5 R(2,8) 1.0869 estimate D2E/DX2 ! ! R6 R(3,4) 1.5514 estimate D2E/DX2 ! ! R7 R(3,7) 1.0941 estimate D2E/DX2 ! ! R8 R(3,16) 1.5541 estimate D2E/DX2 ! ! R9 R(4,5) 1.5547 estimate D2E/DX2 ! ! R10 R(4,10) 1.0944 estimate D2E/DX2 ! ! R11 R(4,20) 1.4279 estimate D2E/DX2 ! ! R12 R(5,6) 1.5514 estimate D2E/DX2 ! ! R13 R(5,11) 1.0944 estimate D2E/DX2 ! ! R14 R(5,19) 1.4279 estimate D2E/DX2 ! ! R15 R(6,12) 1.0941 estimate D2E/DX2 ! ! R16 R(6,13) 1.5541 estimate D2E/DX2 ! ! R17 R(13,14) 1.0945 estimate D2E/DX2 ! ! R18 R(13,15) 1.0949 estimate D2E/DX2 ! ! R19 R(13,16) 1.5544 estimate D2E/DX2 ! ! R20 R(16,17) 1.0945 estimate D2E/DX2 ! ! R21 R(16,18) 1.0949 estimate D2E/DX2 ! ! R22 R(19,21) 1.4126 estimate D2E/DX2 ! ! R23 R(20,21) 1.4126 estimate D2E/DX2 ! ! R24 R(21,22) 1.1026 estimate D2E/DX2 ! ! R25 R(21,23) 1.097 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.4059 estimate D2E/DX2 ! ! A2 A(2,1,9) 123.8883 estimate D2E/DX2 ! ! A3 A(6,1,9) 121.7001 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.406 estimate D2E/DX2 ! ! A5 A(1,2,8) 123.8882 estimate D2E/DX2 ! ! A6 A(3,2,8) 121.7001 estimate D2E/DX2 ! ! A7 A(2,3,4) 106.2682 estimate D2E/DX2 ! ! A8 A(2,3,7) 112.7354 estimate D2E/DX2 ! ! A9 A(2,3,16) 108.0569 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.9289 estimate D2E/DX2 ! ! A11 A(4,3,16) 108.9521 estimate D2E/DX2 ! ! A12 A(7,3,16) 110.7366 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.5163 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.3869 estimate D2E/DX2 ! ! A15 A(3,4,20) 113.9801 estimate D2E/DX2 ! ! A16 A(5,4,10) 111.863 estimate D2E/DX2 ! ! A17 A(5,4,20) 104.9443 estimate D2E/DX2 ! ! A18 A(10,4,20) 107.1201 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.5163 estimate D2E/DX2 ! ! A20 A(4,5,11) 111.8631 estimate D2E/DX2 ! ! A21 A(4,5,19) 104.9443 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.3868 estimate D2E/DX2 ! ! A23 A(6,5,19) 113.9802 estimate D2E/DX2 ! ! A24 A(11,5,19) 107.1201 estimate D2E/DX2 ! ! A25 A(1,6,5) 106.2681 estimate D2E/DX2 ! ! A26 A(1,6,12) 112.7354 estimate D2E/DX2 ! ! A27 A(1,6,13) 108.0569 estimate D2E/DX2 ! ! A28 A(5,6,12) 109.9289 estimate D2E/DX2 ! ! A29 A(5,6,13) 108.9522 estimate D2E/DX2 ! ! A30 A(12,6,13) 110.7366 estimate D2E/DX2 ! ! A31 A(6,13,14) 108.9765 estimate D2E/DX2 ! ! A32 A(6,13,15) 109.0045 estimate D2E/DX2 ! ! A33 A(6,13,16) 109.4871 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.9617 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.9616 estimate D2E/DX2 ! ! A36 A(15,13,16) 111.3787 estimate D2E/DX2 ! ! A37 A(3,16,13) 109.487 estimate D2E/DX2 ! ! A38 A(3,16,17) 108.9765 estimate D2E/DX2 ! ! A39 A(3,16,18) 109.0045 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.9617 estimate D2E/DX2 ! ! A41 A(13,16,18) 111.3787 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.9618 estimate D2E/DX2 ! ! A43 A(5,19,21) 109.1829 estimate D2E/DX2 ! ! A44 A(4,20,21) 109.1829 estimate D2E/DX2 ! ! A45 A(19,21,20) 108.3759 estimate D2E/DX2 ! ! A46 A(19,21,22) 110.4401 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.0691 estimate D2E/DX2 ! ! A48 A(20,21,22) 110.4401 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.0691 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.4141 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.1419 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 179.1419 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -59.0313 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.5132 estimate D2E/DX2 ! ! D7 D(2,1,6,13) 57.7758 estimate D2E/DX2 ! ! D8 D(9,1,6,5) 121.8059 estimate D2E/DX2 ! ! D9 D(9,1,6,12) 1.324 estimate D2E/DX2 ! ! D10 D(9,1,6,13) -121.387 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 59.0313 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 179.5133 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -57.7757 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -121.8059 estimate D2E/DX2 ! ! D15 D(8,2,3,7) -1.324 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 121.387 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -55.937 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 66.9896 estimate D2E/DX2 ! ! D19 D(2,3,4,20) -173.1374 estimate D2E/DX2 ! ! D20 D(7,3,4,5) -178.2161 estimate D2E/DX2 ! ! D21 D(7,3,4,10) -55.2895 estimate D2E/DX2 ! ! D22 D(7,3,4,20) 64.5835 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 60.2694 estimate D2E/DX2 ! ! D24 D(16,3,4,10) -176.8041 estimate D2E/DX2 ! ! D25 D(16,3,4,20) -56.931 estimate D2E/DX2 ! ! D26 D(2,3,16,13) 54.8038 estimate D2E/DX2 ! ! D27 D(2,3,16,17) -66.7281 estimate D2E/DX2 ! ! D28 D(2,3,16,18) 176.8666 estimate D2E/DX2 ! ! D29 D(4,3,16,13) -60.2511 estimate D2E/DX2 ! ! D30 D(4,3,16,17) 178.217 estimate D2E/DX2 ! ! D31 D(4,3,16,18) 61.8117 estimate D2E/DX2 ! ! D32 D(7,3,16,13) 178.7272 estimate D2E/DX2 ! ! D33 D(7,3,16,17) 57.1954 estimate D2E/DX2 ! ! D34 D(7,3,16,18) -59.21 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.0003 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 121.4454 estimate D2E/DX2 ! ! D37 D(3,4,5,19) -122.7446 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -121.4459 estimate D2E/DX2 ! ! D39 D(10,4,5,11) -0.0003 estimate D2E/DX2 ! ! D40 D(10,4,5,19) 115.8097 estimate D2E/DX2 ! ! D41 D(20,4,5,6) 122.744 estimate D2E/DX2 ! ! D42 D(20,4,5,11) -115.8104 estimate D2E/DX2 ! ! D43 D(20,4,5,19) -0.0003 estimate D2E/DX2 ! ! D44 D(3,4,20,21) 108.7839 estimate D2E/DX2 ! ! D45 D(5,4,20,21) -11.0283 estimate D2E/DX2 ! ! D46 D(10,4,20,21) -130.0741 estimate D2E/DX2 ! ! D47 D(4,5,6,1) 55.9373 estimate D2E/DX2 ! ! D48 D(4,5,6,12) 178.2164 estimate D2E/DX2 ! ! D49 D(4,5,6,13) -60.269 estimate D2E/DX2 ! ! D50 D(11,5,6,1) -66.9892 estimate D2E/DX2 ! ! D51 D(11,5,6,12) 55.2899 estimate D2E/DX2 ! ! D52 D(11,5,6,13) 176.8045 estimate D2E/DX2 ! ! D53 D(19,5,6,1) 173.1378 estimate D2E/DX2 ! ! D54 D(19,5,6,12) -64.5832 estimate D2E/DX2 ! ! D55 D(19,5,6,13) 56.9315 estimate D2E/DX2 ! ! D56 D(4,5,19,21) 11.0288 estimate D2E/DX2 ! ! D57 D(6,5,19,21) -108.7834 estimate D2E/DX2 ! ! D58 D(11,5,19,21) 130.0746 estimate D2E/DX2 ! ! D59 D(1,6,13,14) 66.7281 estimate D2E/DX2 ! ! D60 D(1,6,13,15) -176.8667 estimate D2E/DX2 ! ! D61 D(1,6,13,16) -54.8038 estimate D2E/DX2 ! ! D62 D(5,6,13,14) -178.2171 estimate D2E/DX2 ! ! D63 D(5,6,13,15) -61.8119 estimate D2E/DX2 ! ! D64 D(5,6,13,16) 60.251 estimate D2E/DX2 ! ! D65 D(12,6,13,14) -57.1954 estimate D2E/DX2 ! ! D66 D(12,6,13,15) 59.2099 estimate D2E/DX2 ! ! D67 D(12,6,13,16) -178.7273 estimate D2E/DX2 ! ! D68 D(6,13,16,3) 0.0 estimate D2E/DX2 ! ! D69 D(6,13,16,17) 120.328 estimate D2E/DX2 ! ! D70 D(6,13,16,18) -120.6292 estimate D2E/DX2 ! ! D71 D(14,13,16,3) -120.328 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 119.0428 estimate D2E/DX2 ! ! D74 D(15,13,16,3) 120.6293 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -119.0427 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0001 estimate D2E/DX2 ! ! D77 D(5,19,21,20) -18.4137 estimate D2E/DX2 ! ! D78 D(5,19,21,22) 102.6857 estimate D2E/DX2 ! ! D79 D(5,19,21,23) -137.0391 estimate D2E/DX2 ! ! D80 D(4,20,21,19) 18.4135 estimate D2E/DX2 ! ! D81 D(4,20,21,22) -102.6859 estimate D2E/DX2 ! ! D82 D(4,20,21,23) 137.0389 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 -2.014297 -0.669824 -0.728664 2 6 0 -2.014308 0.669726 -0.728723 3 6 0 -0.820937 1.295613 -0.037167 4 6 0 0.435750 0.777306 -0.784798 5 6 0 0.435762 -0.777365 -0.784733 6 6 0 -0.820914 -1.295629 -0.037053 7 1 0 -0.844231 2.389174 -0.060616 8 1 0 -2.801646 1.275723 -1.169406 9 1 0 -2.801623 -1.275874 -1.169293 10 1 0 0.448076 1.184801 -1.800414 11 1 0 0.448089 -1.184945 -1.800315 12 1 0 -0.844188 -2.389192 -0.060406 13 6 0 -0.786448 -0.777131 1.427582 14 1 0 -1.656292 -1.168682 1.964329 15 1 0 0.102848 -1.176226 1.926261 16 6 0 -0.786462 0.777245 1.427514 17 1 0 -1.656313 1.168828 1.964226 18 1 0 0.102828 1.176399 1.926157 19 8 0 1.670323 -1.145545 -0.169048 20 8 0 1.670302 1.145557 -0.169137 21 6 0 2.259949 0.000034 0.410162 22 1 0 2.109416 0.000075 1.502396 23 1 0 3.334644 0.000035 0.190205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339550 0.000000 3 C 2.401087 1.514635 0.000000 4 C 2.846062 2.453060 1.551405 0.000000 5 C 2.453059 2.846059 2.536806 1.554671 0.000000 6 C 1.514635 2.401087 2.591242 2.536806 1.551405 7 H 3.342576 2.184479 1.094060 2.181951 3.491375 8 H 2.144604 1.086892 2.281572 3.298041 3.852785 9 H 1.086891 2.144604 3.437640 3.852787 3.298039 10 H 3.263673 2.734439 2.175250 1.094386 2.209492 11 H 2.734434 3.263666 3.297315 2.209492 1.094386 12 H 2.184479 3.342575 3.684952 3.491374 2.181950 13 C 2.483651 2.872401 2.538296 2.967266 2.527476 14 H 2.762108 3.280312 3.282766 3.964998 3.476659 15 H 3.433274 3.865078 3.289136 3.358117 2.760328 16 C 2.872402 2.483651 1.554086 2.527474 2.967268 17 H 3.280313 2.762107 2.172441 3.476658 3.964999 18 H 3.865079 3.433274 2.173061 2.760324 3.358119 19 O 3.757114 4.145473 3.490419 2.366574 1.427853 20 O 4.145473 3.757114 2.499241 1.427854 2.366575 21 C 4.473792 4.473792 3.372015 2.315121 2.315120 22 H 4.736180 4.736182 3.554665 2.938793 2.938791 23 H 5.468473 5.468473 4.358793 3.155688 3.155689 6 7 8 9 10 6 C 0.000000 7 H 3.684952 0.000000 8 H 3.437641 2.510112 0.000000 9 H 2.281571 4.300363 2.551597 0.000000 10 H 3.297319 2.479409 3.311666 4.124776 0.000000 11 H 2.175250 4.179829 4.124768 3.311659 2.369746 12 H 1.094060 4.778366 4.300363 2.510111 4.179833 13 C 1.554086 3.499080 3.875510 3.324671 3.974064 14 H 2.172441 4.173510 4.136091 3.338092 4.913302 15 H 2.173061 4.190074 4.902172 4.245979 4.425126 16 C 2.538297 2.194580 3.324671 3.875510 3.479900 17 H 3.282767 2.499741 3.338093 4.136090 4.312913 18 H 3.289136 2.512969 4.245980 4.902172 3.742539 19 O 2.499242 4.339237 5.182833 4.584297 3.096087 20 O 3.490414 2.807354 4.584299 5.182833 2.038735 21 C 3.372011 3.945321 5.453637 5.453635 3.094059 22 H 3.554657 4.107899 5.734486 5.734481 3.882291 23 H 4.358790 4.820155 6.413266 6.413264 3.701150 11 12 13 14 15 11 H 0.000000 12 H 2.479410 0.000000 13 C 3.479901 2.194580 0.000000 14 H 4.312914 2.499742 1.094549 0.000000 15 H 3.742544 2.512968 1.094900 1.759568 0.000000 16 C 3.974064 3.499080 1.554376 2.198046 2.203558 17 H 4.913301 4.173510 2.198046 2.337510 2.931786 18 H 4.425126 4.190073 2.203558 2.931785 2.352625 19 O 2.038735 2.807352 2.953080 3.951987 2.616914 20 O 3.096092 4.339232 3.504549 4.579695 3.498325 21 C 3.094062 3.945314 3.304491 4.372445 2.887080 22 H 3.882291 4.107886 2.999279 3.969878 2.364246 23 H 3.701155 4.820150 4.372469 5.424284 3.852530 16 17 18 19 20 16 C 0.000000 17 H 1.094549 0.000000 18 H 1.094900 1.759569 0.000000 19 O 3.504558 4.579704 3.498335 0.000000 20 O 2.953073 3.951980 2.616903 2.291102 0.000000 21 C 3.304494 4.372448 2.887083 1.412620 1.412620 22 H 2.999285 3.969885 2.364256 2.073396 2.073396 23 H 4.372471 5.424286 3.852531 2.052165 2.052165 21 22 23 21 C 0.000000 22 H 1.102559 0.000000 23 H 1.096973 1.795280 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 2.016184 0.669781 -0.675286 2 6 0 2.016185 -0.669769 -0.675294 3 6 0 0.798068 -1.295620 -0.028285 4 6 0 -0.430129 -0.777332 -0.821863 5 6 0 -0.430129 0.777339 -0.821857 6 6 0 0.798064 1.295622 -0.028269 7 1 0 0.822203 -2.389182 -0.050816 8 1 0 2.819264 -1.275788 -1.086559 9 1 0 2.819260 1.275809 -1.086543 10 1 0 -0.404920 -1.184866 -1.837225 11 1 0 -0.404916 1.184880 -1.837216 12 1 0 0.822195 2.389184 -0.050787 13 6 0 0.709495 0.777179 1.434111 14 1 0 1.558914 1.168744 2.002620 15 1 0 -0.197617 1.176300 1.899573 16 6 0 0.709498 -0.777197 1.434102 17 1 0 1.558918 -1.168766 2.002605 18 1 0 -0.197614 -1.176325 1.899558 19 8 0 -1.686595 1.145551 -0.252226 20 8 0 -1.686591 -1.145551 -0.252228 21 6 0 -2.297232 -0.000001 0.304843 22 1 0 -2.187162 -0.000002 1.401894 23 1 0 -3.363065 -0.000002 0.045323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109986 1.1789720 1.0804823 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 676.6132627659 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= 7.29D-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) = -500.584871659 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0092 ********************************************************************** 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 -- -19.15180 -19.15180 -10.27636 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19215 -10.19212 -10.18531 -10.18446 -10.18256 Alpha occ. eigenvalues -- -10.18237 -1.08201 -0.99185 -0.86268 -0.75233 Alpha occ. eigenvalues -- -0.74953 -0.74115 -0.64160 -0.61847 -0.59220 Alpha occ. eigenvalues -- -0.58776 -0.52784 -0.50907 -0.49766 -0.48522 Alpha occ. eigenvalues -- -0.44864 -0.43810 -0.43352 -0.40528 -0.40478 Alpha occ. eigenvalues -- -0.39495 -0.38596 -0.37599 -0.35185 -0.33581 Alpha occ. eigenvalues -- -0.32396 -0.30701 -0.29990 -0.26207 -0.26116 Alpha occ. eigenvalues -- -0.23763 Alpha virt. eigenvalues -- 0.01198 0.08108 0.10162 0.10898 0.13081 Alpha virt. eigenvalues -- 0.13598 0.14088 0.14508 0.15459 0.17185 Alpha virt. eigenvalues -- 0.17335 0.17628 0.20197 0.20533 0.21053 Alpha virt. eigenvalues -- 0.21986 0.22311 0.22766 0.24005 0.24580 Alpha virt. eigenvalues -- 0.25505 0.28067 0.31745 0.34522 0.39845 Alpha virt. eigenvalues -- 0.42235 0.48702 0.49976 0.51623 0.53892 Alpha virt. eigenvalues -- 0.55152 0.55511 0.56433 0.59561 0.59588 Alpha virt. eigenvalues -- 0.61150 0.62257 0.63520 0.64095 0.66714 Alpha virt. eigenvalues -- 0.67500 0.67873 0.71086 0.71158 0.76797 Alpha virt. eigenvalues -- 0.78449 0.80784 0.81055 0.82539 0.83163 Alpha virt. eigenvalues -- 0.84536 0.84866 0.85241 0.86451 0.86765 Alpha virt. eigenvalues -- 0.88025 0.89884 0.91538 0.92095 0.93207 Alpha virt. eigenvalues -- 0.94017 0.94839 0.96366 1.02445 1.03261 Alpha virt. eigenvalues -- 1.08806 1.10692 1.11078 1.15982 1.17477 Alpha virt. eigenvalues -- 1.19770 1.21405 1.25468 1.30505 1.33058 Alpha virt. eigenvalues -- 1.37261 1.39211 1.48655 1.48933 1.53193 Alpha virt. eigenvalues -- 1.58355 1.60852 1.62554 1.63839 1.67114 Alpha virt. eigenvalues -- 1.69911 1.71253 1.74202 1.76594 1.77214 Alpha virt. eigenvalues -- 1.78101 1.83489 1.83792 1.87097 1.90593 Alpha virt. eigenvalues -- 1.92546 1.93290 1.99665 2.01098 2.01491 Alpha virt. eigenvalues -- 2.02105 2.05134 2.05632 2.07137 2.09601 Alpha virt. eigenvalues -- 2.12464 2.13018 2.18647 2.21031 2.21613 Alpha virt. eigenvalues -- 2.24392 2.26271 2.31090 2.36671 2.37314 Alpha virt. eigenvalues -- 2.39036 2.41281 2.44178 2.46298 2.46724 Alpha virt. eigenvalues -- 2.48826 2.54377 2.57262 2.62316 2.66954 Alpha virt. eigenvalues -- 2.67640 2.69518 2.70689 2.72660 2.77725 Alpha virt. eigenvalues -- 2.82314 2.82552 2.86844 2.89861 2.92600 Alpha virt. eigenvalues -- 2.99022 3.15607 4.01994 4.17414 4.21234 Alpha virt. eigenvalues -- 4.26904 4.27387 4.41309 4.42748 4.55888 Alpha virt. eigenvalues -- 4.56457 4.71235 5.03064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978535 0.654580 -0.051602 -0.017438 -0.033743 0.345759 2 C 0.654580 4.978535 0.345759 -0.033743 -0.017438 -0.051602 3 C -0.051602 0.345759 5.070915 0.347168 -0.048105 0.009731 4 C -0.017438 -0.033743 0.347168 4.895232 0.330811 -0.048105 5 C -0.033743 -0.017438 -0.048105 0.330811 4.895232 0.347168 6 C 0.345759 -0.051602 0.009731 -0.048105 0.347168 5.070915 7 H 0.006779 -0.035320 0.370082 -0.036964 0.005514 -0.000008 8 H -0.047084 0.366322 -0.041993 0.002213 0.000010 0.005508 9 H 0.366322 -0.047084 0.005508 0.000010 0.002213 -0.041993 10 H 0.001597 0.002454 -0.063627 0.375294 -0.036611 0.003252 11 H 0.002454 0.001597 0.003252 -0.036611 0.375294 -0.063627 12 H -0.035320 0.006779 -0.000008 0.005514 -0.036964 0.370082 13 C -0.025705 -0.033338 -0.039930 -0.024443 -0.025786 0.345702 14 H -0.004798 0.002125 0.001611 0.000198 0.004506 -0.030502 15 H 0.005134 0.000883 0.001482 0.002519 -0.009835 -0.033519 16 C -0.033338 -0.025705 0.345702 -0.025786 -0.024443 -0.039930 17 H 0.002125 -0.004798 -0.030502 0.004506 0.000198 0.001611 18 H 0.000883 0.005134 -0.033518 -0.009835 0.002519 0.001482 19 O 0.002468 0.000848 -0.001092 -0.031883 0.226941 -0.045070 20 O 0.000848 0.002468 -0.045070 0.226941 -0.031882 -0.001092 21 C -0.000127 -0.000127 0.001149 -0.057700 -0.057700 0.001148 22 H -0.000105 -0.000105 0.002595 0.002120 0.002120 0.002595 23 H 0.000015 0.000015 -0.000427 0.002742 0.002742 -0.000427 7 8 9 10 11 12 1 C 0.006779 -0.047084 0.366322 0.001597 0.002454 -0.035320 2 C -0.035320 0.366322 -0.047084 0.002454 0.001597 0.006779 3 C 0.370082 -0.041993 0.005508 -0.063627 0.003252 -0.000008 4 C -0.036964 0.002213 0.000010 0.375294 -0.036611 0.005514 5 C 0.005514 0.000010 0.002213 -0.036611 0.375294 -0.036964 6 C -0.000008 0.005508 -0.041993 0.003252 -0.063627 0.370082 7 H 0.610163 -0.005884 -0.000131 -0.004993 -0.000169 0.000000 8 H -0.005884 0.592947 -0.006586 0.000338 0.000010 -0.000131 9 H -0.000131 -0.006586 0.592947 0.000010 0.000338 -0.005884 10 H -0.004993 0.000338 0.000010 0.615711 -0.006009 -0.000169 11 H -0.000169 0.000010 0.000338 -0.006009 0.615711 -0.004993 12 H 0.000000 -0.000131 -0.005884 -0.000169 -0.004993 0.610162 13 C 0.005163 -0.000178 0.003489 0.000110 0.006122 -0.040596 14 H -0.000145 -0.000003 0.000493 0.000009 -0.000159 -0.002398 15 H -0.000135 0.000019 -0.000181 -0.000039 0.000254 -0.001198 16 C -0.040596 0.003489 -0.000178 0.006122 0.000110 0.005163 17 H -0.002398 0.000493 -0.000003 -0.000159 0.000009 -0.000145 18 H -0.001198 -0.000181 0.000019 0.000254 -0.000039 -0.000135 19 O -0.000074 0.000003 -0.000051 0.002689 -0.042603 0.000828 20 O 0.000828 -0.000051 0.000003 -0.042603 0.002689 -0.000074 21 C -0.000360 0.000001 0.000001 0.005687 0.005687 -0.000360 22 H 0.000071 0.000000 0.000000 -0.000608 -0.000608 0.000071 23 H -0.000002 0.000000 0.000000 0.000265 0.000265 -0.000002 13 14 15 16 17 18 1 C -0.025705 -0.004798 0.005134 -0.033338 0.002125 0.000883 2 C -0.033338 0.002125 0.000883 -0.025705 -0.004798 0.005134 3 C -0.039930 0.001611 0.001482 0.345702 -0.030502 -0.033518 4 C -0.024443 0.000198 0.002519 -0.025786 0.004506 -0.009835 5 C -0.025786 0.004506 -0.009835 -0.024443 0.000198 0.002519 6 C 0.345702 -0.030502 -0.033519 -0.039930 0.001611 0.001482 7 H 0.005163 -0.000145 -0.000135 -0.040596 -0.002398 -0.001198 8 H -0.000178 -0.000003 0.000019 0.003489 0.000493 -0.000181 9 H 0.003489 0.000493 -0.000181 -0.000178 -0.000003 0.000019 10 H 0.000110 0.000009 -0.000039 0.006122 -0.000159 0.000254 11 H 0.006122 -0.000159 0.000254 0.000110 0.000009 -0.000039 12 H -0.040596 -0.002398 -0.001198 0.005163 -0.000145 -0.000135 13 C 5.085422 0.368683 0.362139 0.357663 -0.030356 -0.032710 14 H 0.368683 0.591191 -0.035747 -0.030356 -0.010656 0.004162 15 H 0.362139 -0.035747 0.587352 -0.032710 0.004162 -0.009957 16 C 0.357663 -0.030356 -0.032710 5.085422 0.368683 0.362139 17 H -0.030356 -0.010656 0.004162 0.368683 0.591191 -0.035746 18 H -0.032710 0.004162 -0.009957 0.362139 -0.035746 0.587352 19 O -0.001532 0.000154 0.009382 0.000876 -0.000018 -0.000391 20 O 0.000876 -0.000018 -0.000391 -0.001532 0.000154 0.009383 21 C 0.000659 0.000013 -0.000427 0.000659 0.000013 -0.000427 22 H -0.001046 0.000017 0.000168 -0.001046 0.000017 0.000168 23 H 0.000141 -0.000002 0.000114 0.000141 -0.000002 0.000114 19 20 21 22 23 1 C 0.002468 0.000848 -0.000127 -0.000105 0.000015 2 C 0.000848 0.002468 -0.000127 -0.000105 0.000015 3 C -0.001092 -0.045070 0.001149 0.002595 -0.000427 4 C -0.031883 0.226941 -0.057700 0.002120 0.002742 5 C 0.226941 -0.031882 -0.057700 0.002120 0.002742 6 C -0.045070 -0.001092 0.001148 0.002595 -0.000427 7 H -0.000074 0.000828 -0.000360 0.000071 -0.000002 8 H 0.000003 -0.000051 0.000001 0.000000 0.000000 9 H -0.000051 0.000003 0.000001 0.000000 0.000000 10 H 0.002689 -0.042603 0.005687 -0.000608 0.000265 11 H -0.042603 0.002689 0.005687 -0.000608 0.000265 12 H 0.000828 -0.000074 -0.000360 0.000071 -0.000002 13 C -0.001532 0.000876 0.000659 -0.001046 0.000141 14 H 0.000154 -0.000018 0.000013 0.000017 -0.000002 15 H 0.009382 -0.000391 -0.000427 0.000168 0.000114 16 C 0.000876 -0.001532 0.000659 -0.001046 0.000141 17 H -0.000018 0.000154 0.000013 0.000017 -0.000002 18 H -0.000391 0.009383 -0.000427 0.000168 0.000114 19 O 8.257708 -0.048211 0.264065 -0.053047 -0.033825 20 O -0.048211 8.257708 0.264065 -0.053047 -0.033825 21 C 0.264065 0.264065 4.641092 0.353131 0.373037 22 H -0.053047 -0.053047 0.353131 0.700186 -0.073588 23 H -0.033825 -0.033825 0.373037 -0.073588 0.619068 Mulliken charges: 1 1 C -0.118238 2 C -0.118238 3 C -0.149081 4 C 0.127237 5 C 0.127237 6 C -0.149081 7 H 0.129778 8 H 0.130739 9 H 0.130739 10 H 0.141027 11 H 0.141027 12 H 0.129778 13 C -0.280547 14 H 0.141621 15 H 0.150530 16 C -0.280547 17 H 0.141621 18 H 0.150530 19 O -0.508166 20 O -0.508166 21 C 0.206820 22 H 0.119939 23 H 0.143439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012501 2 C 0.012501 3 C -0.019303 4 C 0.268264 5 C 0.268264 6 C -0.019303 13 C 0.011604 16 C 0.011605 19 O -0.508166 20 O -0.508166 21 C 0.470198 Electronic spatial extent (au): = 1325.4172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3879 Y= 0.0000 Z= 0.0978 Tot= 1.3913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4278 YY= -66.6933 ZZ= -63.4981 XY= 0.0000 XZ= -2.2205 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4453 YY= -1.8202 ZZ= 1.3750 XY= 0.0000 XZ= -2.2205 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.1832 YYY= 0.0001 ZZZ= -2.7672 XYY= 8.8116 XXY= 0.0000 XXZ= 1.5122 XZZ= -5.9665 YZZ= 0.0000 YYZ= -2.2212 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -851.6274 YYYY= -446.2335 ZZZZ= -383.4759 XXXY= 0.0002 XXXZ= -18.1684 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 7.5670 ZZZY= 0.0001 XXYY= -234.5557 XXZZ= -209.7182 YYZZ= -135.8439 XXYZ= 0.0000 YYXZ= -4.1023 ZZXY= -0.0001 N-N= 6.766132627659D+02 E-N=-2.518419134365D+03 KE= 4.960134119423D+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 -0.000033098 0.000002479 0.000039022 2 6 -0.000034133 -0.000002309 0.000038433 3 6 0.000011698 0.000007853 -0.000063245 4 6 -0.000015673 -0.000014473 -0.000059731 5 6 -0.000015663 0.000014407 -0.000059567 6 6 0.000011478 -0.000007361 -0.000063643 7 1 0.000001039 -0.000000282 -0.000004615 8 1 -0.000004644 0.000000008 0.000007037 9 1 -0.000005211 -0.000000249 0.000006732 10 1 0.000004254 0.000001642 -0.000004894 11 1 0.000004286 -0.000001605 -0.000004783 12 1 0.000001018 -0.000000019 -0.000004594 13 6 0.000226380 0.000002253 -0.000086768 14 1 0.000026148 -0.000001926 0.000006686 15 1 0.000010812 -0.000010563 -0.000008444 16 6 0.000226647 -0.000002330 -0.000086959 17 1 0.000026136 0.000001909 0.000006802 18 1 0.000010581 0.000010580 -0.000008477 19 8 -0.000093304 0.000010386 0.000043268 20 8 -0.000093377 -0.000010325 0.000043168 21 6 -0.000219922 -0.000000124 0.000212015 22 1 -0.000030335 0.000000047 0.000008986 23 1 -0.000015116 0.000000002 0.000043570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226647 RMS 0.000061338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309279 RMS 0.000096554 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00373 0.00649 0.01162 0.01562 0.01647 Eigenvalues --- 0.01864 0.01938 0.02840 0.03146 0.03650 Eigenvalues --- 0.04207 0.04418 0.04446 0.04935 0.04980 Eigenvalues --- 0.05181 0.05220 0.05517 0.06593 0.06971 Eigenvalues --- 0.07561 0.07647 0.07760 0.07762 0.08213 Eigenvalues --- 0.08288 0.08724 0.09588 0.10007 0.10292 Eigenvalues --- 0.11916 0.12074 0.12305 0.15989 0.15998 Eigenvalues --- 0.16345 0.19039 0.20825 0.23682 0.24341 Eigenvalues --- 0.25017 0.25597 0.27302 0.27335 0.28024 Eigenvalues --- 0.30191 0.33401 0.34019 0.34252 0.34253 Eigenvalues --- 0.34292 0.34292 0.34311 0.34311 0.34348 Eigenvalues --- 0.34348 0.35174 0.35174 0.38087 0.38979 Eigenvalues --- 0.41651 0.42877 0.51434 RFO step: Lambda=-2.01311894D-05 EMin= 3.73376542D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00566408 RMS(Int)= 0.00001150 Iteration 2 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53138 0.00011 0.00000 -0.00017 -0.00017 2.53122 R2 2.86225 0.00006 0.00000 -0.00009 -0.00009 2.86215 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.86224 0.00006 0.00000 -0.00009 -0.00009 2.86215 R5 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R6 2.93173 -0.00026 0.00000 -0.00084 -0.00084 2.93089 R7 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 R8 2.93680 -0.00010 0.00000 -0.00021 -0.00021 2.93659 R9 2.93790 -0.00014 0.00000 0.00040 0.00041 2.93831 R10 2.06809 0.00001 0.00000 0.00002 0.00002 2.06810 R11 2.69825 -0.00014 0.00000 -0.00024 -0.00024 2.69801 R12 2.93173 -0.00026 0.00000 -0.00084 -0.00084 2.93089 R13 2.06809 0.00001 0.00000 0.00001 0.00001 2.06810 R14 2.69825 -0.00014 0.00000 -0.00024 -0.00024 2.69801 R15 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 R16 2.93680 -0.00010 0.00000 -0.00021 -0.00021 2.93659 R17 2.06840 -0.00002 0.00000 -0.00005 -0.00005 2.06835 R18 2.06906 0.00001 0.00000 0.00003 0.00003 2.06909 R19 2.93734 -0.00005 0.00000 0.00026 0.00026 2.93760 R20 2.06840 -0.00002 0.00000 -0.00005 -0.00005 2.06835 R21 2.06906 0.00001 0.00000 0.00003 0.00003 2.06909 R22 2.66946 0.00005 0.00000 -0.00018 -0.00018 2.66929 R23 2.66946 0.00005 0.00000 -0.00018 -0.00018 2.66929 R24 2.08353 0.00001 0.00000 0.00004 0.00004 2.08357 R25 2.07298 -0.00002 0.00000 -0.00007 -0.00007 2.07291 A1 1.99676 -0.00003 0.00000 0.00010 0.00010 1.99686 A2 2.16226 0.00001 0.00000 -0.00005 -0.00005 2.16221 A3 2.12407 0.00001 0.00000 -0.00005 -0.00005 2.12402 A4 1.99676 -0.00003 0.00000 0.00010 0.00010 1.99686 A5 2.16226 0.00001 0.00000 -0.00005 -0.00005 2.16220 A6 2.12407 0.00001 0.00000 -0.00005 -0.00005 2.12402 A7 1.85473 0.00013 0.00000 0.00169 0.00169 1.85642 A8 1.96760 -0.00002 0.00000 0.00013 0.00013 1.96773 A9 1.88595 0.00010 0.00000 0.00089 0.00089 1.88684 A10 1.91862 0.00007 0.00000 0.00008 0.00007 1.91870 A11 1.90157 -0.00031 0.00000 -0.00294 -0.00294 1.89863 A12 1.93272 0.00002 0.00000 0.00009 0.00009 1.93281 A13 1.91142 0.00006 0.00000 0.00008 0.00008 1.91150 A14 1.90916 0.00011 0.00000 0.00159 0.00159 1.91075 A15 1.98933 -0.00030 0.00000 -0.00365 -0.00366 1.98567 A16 1.95238 -0.00010 0.00000 0.00087 0.00087 1.95325 A17 1.83162 0.00008 0.00000 -0.00028 -0.00028 1.83134 A18 1.86960 0.00013 0.00000 0.00133 0.00134 1.87093 A19 1.91142 0.00006 0.00000 0.00008 0.00008 1.91150 A20 1.95238 -0.00010 0.00000 0.00087 0.00087 1.95325 A21 1.83162 0.00008 0.00000 -0.00028 -0.00028 1.83134 A22 1.90916 0.00011 0.00000 0.00159 0.00158 1.91075 A23 1.98933 -0.00030 0.00000 -0.00365 -0.00365 1.98567 A24 1.86960 0.00013 0.00000 0.00133 0.00134 1.87093 A25 1.85473 0.00013 0.00000 0.00169 0.00169 1.85642 A26 1.96760 -0.00002 0.00000 0.00013 0.00013 1.96773 A27 1.88595 0.00010 0.00000 0.00089 0.00089 1.88684 A28 1.91862 0.00007 0.00000 0.00008 0.00007 1.91870 A29 1.90157 -0.00031 0.00000 -0.00294 -0.00294 1.89863 A30 1.93272 0.00002 0.00000 0.00009 0.00009 1.93281 A31 1.90200 0.00000 0.00000 0.00018 0.00018 1.90218 A32 1.90249 -0.00002 0.00000 -0.00024 -0.00024 1.90225 A33 1.91091 0.00002 0.00000 0.00003 0.00003 1.91094 A34 1.86683 0.00000 0.00000 -0.00008 -0.00008 1.86676 A35 1.93665 -0.00004 0.00000 0.00012 0.00012 1.93677 A36 1.94393 0.00003 0.00000 -0.00002 -0.00002 1.94390 A37 1.91091 0.00002 0.00000 0.00003 0.00003 1.91094 A38 1.90200 0.00000 0.00000 0.00018 0.00019 1.90218 A39 1.90249 -0.00002 0.00000 -0.00024 -0.00024 1.90225 A40 1.93665 -0.00004 0.00000 0.00012 0.00012 1.93677 A41 1.94392 0.00003 0.00000 -0.00002 -0.00002 1.94390 A42 1.86684 0.00000 0.00000 -0.00008 -0.00008 1.86676 A43 1.90560 -0.00013 0.00000 -0.00047 -0.00047 1.90513 A44 1.90560 -0.00013 0.00000 -0.00047 -0.00047 1.90513 A45 1.89152 0.00006 0.00000 -0.00057 -0.00057 1.89094 A46 1.92754 0.00001 0.00000 0.00053 0.00053 1.92808 A47 1.90361 -0.00004 0.00000 -0.00028 -0.00028 1.90334 A48 1.92754 0.00001 0.00000 0.00053 0.00053 1.92808 A49 1.90361 -0.00004 0.00000 -0.00028 -0.00028 1.90334 A50 1.90964 0.00000 0.00000 0.00003 0.00003 1.90967 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12662 -0.00001 0.00000 0.00025 0.00025 -3.12637 D3 3.12662 0.00001 0.00000 -0.00024 -0.00024 3.12637 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.03029 0.00015 0.00000 0.00135 0.00135 -1.02894 D6 -3.13310 0.00000 0.00000 0.00007 0.00007 -3.13303 D7 1.00838 -0.00009 0.00000 -0.00076 -0.00076 1.00761 D8 2.12591 0.00014 0.00000 0.00159 0.00159 2.12750 D9 0.02311 -0.00001 0.00000 0.00031 0.00031 0.02341 D10 -2.11860 -0.00010 0.00000 -0.00052 -0.00052 -2.11913 D11 1.03029 -0.00015 0.00000 -0.00135 -0.00135 1.02894 D12 3.13310 0.00000 0.00000 -0.00007 -0.00007 3.13303 D13 -1.00838 0.00009 0.00000 0.00076 0.00076 -1.00761 D14 -2.12591 -0.00014 0.00000 -0.00158 -0.00158 -2.12750 D15 -0.02311 0.00001 0.00000 -0.00031 -0.00030 -0.02341 D16 2.11860 0.00010 0.00000 0.00052 0.00052 2.11913 D17 -0.97628 0.00009 0.00000 0.00122 0.00122 -0.97507 D18 1.16919 0.00008 0.00000 0.00338 0.00339 1.17258 D19 -3.02182 0.00013 0.00000 0.00381 0.00381 -3.01801 D20 -3.11046 -0.00001 0.00000 -0.00002 -0.00002 -3.11047 D21 -0.96498 -0.00001 0.00000 0.00215 0.00215 -0.96283 D22 1.12719 0.00004 0.00000 0.00257 0.00257 1.12977 D23 1.05190 0.00012 0.00000 0.00169 0.00169 1.05359 D24 -3.08581 0.00011 0.00000 0.00386 0.00386 -3.08195 D25 -0.99363 0.00017 0.00000 0.00428 0.00428 -0.98935 D26 0.95651 -0.00005 0.00000 -0.00073 -0.00073 0.95578 D27 -1.16462 -0.00003 0.00000 -0.00101 -0.00101 -1.16564 D28 3.08690 -0.00001 0.00000 -0.00089 -0.00089 3.08601 D29 -1.05158 -0.00010 0.00000 -0.00166 -0.00166 -1.05324 D30 3.11047 -0.00007 0.00000 -0.00195 -0.00195 3.10853 D31 1.07882 -0.00006 0.00000 -0.00182 -0.00182 1.07699 D32 3.11938 0.00001 0.00000 0.00009 0.00009 3.11947 D33 0.99825 0.00003 0.00000 -0.00019 -0.00019 0.99806 D34 -1.03341 0.00005 0.00000 -0.00007 -0.00007 -1.03348 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.11962 0.00012 0.00000 0.00264 0.00264 2.12226 D37 -2.14230 0.00027 0.00000 0.00448 0.00449 -2.13781 D38 -2.11963 -0.00012 0.00000 -0.00263 -0.00263 -2.12226 D39 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.02126 0.00016 0.00000 0.00185 0.00185 2.02311 D41 2.14229 -0.00027 0.00000 -0.00448 -0.00448 2.13781 D42 -2.02127 -0.00016 0.00000 -0.00184 -0.00185 -2.02312 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.89864 -0.00010 0.00000 -0.00548 -0.00547 1.89316 D45 -0.19248 -0.00006 0.00000 -0.00333 -0.00333 -0.19581 D46 -2.27022 -0.00005 0.00000 -0.00483 -0.00483 -2.27505 D47 0.97629 -0.00009 0.00000 -0.00122 -0.00122 0.97507 D48 3.11046 0.00001 0.00000 0.00001 0.00001 3.11048 D49 -1.05189 -0.00012 0.00000 -0.00170 -0.00170 -1.05359 D50 -1.16918 -0.00008 0.00000 -0.00339 -0.00339 -1.17257 D51 0.96499 0.00001 0.00000 -0.00215 -0.00215 0.96284 D52 3.08582 -0.00011 0.00000 -0.00387 -0.00387 3.08195 D53 3.02182 -0.00013 0.00000 -0.00381 -0.00381 3.01801 D54 -1.12719 -0.00004 0.00000 -0.00258 -0.00257 -1.12976 D55 0.99364 -0.00017 0.00000 -0.00429 -0.00429 0.98936 D56 0.19249 0.00006 0.00000 0.00333 0.00333 0.19582 D57 -1.89863 0.00010 0.00000 0.00547 0.00547 -1.89316 D58 2.27023 0.00005 0.00000 0.00483 0.00483 2.27506 D59 1.16462 0.00003 0.00000 0.00101 0.00101 1.16564 D60 -3.08691 0.00001 0.00000 0.00089 0.00089 -3.08601 D61 -0.95651 0.00005 0.00000 0.00073 0.00073 -0.95578 D62 -3.11048 0.00007 0.00000 0.00195 0.00195 -3.10853 D63 -1.07882 0.00006 0.00000 0.00183 0.00183 -1.07699 D64 1.05158 0.00010 0.00000 0.00166 0.00166 1.05324 D65 -0.99825 -0.00003 0.00000 0.00019 0.00019 -0.99806 D66 1.03341 -0.00005 0.00000 0.00007 0.00007 1.03348 D67 -3.11938 -0.00001 0.00000 -0.00009 -0.00009 -3.11947 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10012 0.00000 0.00000 0.00033 0.00033 2.10045 D70 -2.10538 -0.00001 0.00000 0.00029 0.00029 -2.10508 D71 -2.10012 0.00000 0.00000 -0.00032 -0.00032 -2.10044 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07769 0.00000 0.00000 -0.00003 -0.00003 2.07766 D74 2.10538 0.00001 0.00000 -0.00029 -0.00029 2.10508 D75 -2.07769 0.00000 0.00000 0.00003 0.00003 -2.07766 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.32138 -0.00011 0.00000 -0.00558 -0.00558 -0.32696 D78 1.79220 -0.00004 0.00000 -0.00496 -0.00496 1.78724 D79 -2.39178 -0.00007 0.00000 -0.00477 -0.00477 -2.39655 D80 0.32138 0.00011 0.00000 0.00558 0.00559 0.32696 D81 -1.79221 0.00004 0.00000 0.00496 0.00496 -1.78724 D82 2.39178 0.00007 0.00000 0.00477 0.00477 2.39655 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.033177 0.001800 NO RMS Displacement 0.005668 0.001200 NO Predicted change in Energy=-1.006311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016145 -0.669779 -0.727636 2 6 0 -2.016156 0.669683 -0.727695 3 6 0 -0.820800 1.295683 -0.039786 4 6 0 0.434947 0.777413 -0.788097 5 6 0 0.434959 -0.777474 -0.788030 6 6 0 -0.820779 -1.295699 -0.039673 7 1 0 -0.844101 2.389244 -0.063204 8 1 0 -2.804952 1.275634 -1.165829 9 1 0 -2.804930 -1.275781 -1.165718 10 1 0 0.449203 1.185796 -1.803340 11 1 0 0.449220 -1.185944 -1.803237 12 1 0 -0.844061 -2.389263 -0.062996 13 6 0 -0.780081 -0.777200 1.424684 14 1 0 -1.647396 -1.168867 1.965372 15 1 0 0.111494 -1.176277 1.919320 16 6 0 -0.780094 0.777312 1.424616 17 1 0 -1.647415 1.169011 1.965270 18 1 0 0.111475 1.176446 1.919217 19 8 0 1.667183 -1.145232 -0.167719 20 8 0 1.667163 1.145245 -0.167814 21 6 0 2.251630 0.000036 0.417099 22 1 0 2.091859 0.000080 1.508040 23 1 0 3.328104 0.000036 0.206213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339462 0.000000 3 C 2.401047 1.514585 0.000000 4 C 2.847081 2.454212 1.550959 0.000000 5 C 2.454212 2.847081 2.536687 1.554887 0.000000 6 C 1.514586 2.401047 2.591382 2.536687 1.550959 7 H 3.342571 2.184525 1.094060 2.181612 3.491342 8 H 2.144495 1.086893 2.281497 3.299674 3.854219 9 H 1.086893 2.144495 3.437575 3.854220 3.299673 10 H 3.267757 2.738865 2.176030 1.094394 2.210313 11 H 2.738863 3.267755 3.298664 2.210313 1.094394 12 H 2.184526 3.342571 3.685092 3.491342 2.181611 13 C 2.484325 2.872992 2.538340 2.964711 2.524366 14 H 2.763577 3.281593 3.282974 3.963048 3.474279 15 H 3.433623 3.865378 3.289051 3.354346 2.755616 16 C 2.872992 2.484325 1.553975 2.524366 2.964711 17 H 3.281593 2.763577 2.172461 3.474278 3.963048 18 H 3.865378 3.433623 2.172797 2.755614 3.354345 19 O 3.755857 4.144209 3.487763 2.366398 1.427727 20 O 4.144209 3.755857 2.495793 1.427728 2.366398 21 C 4.469113 4.469113 3.365601 2.314551 2.314551 22 H 4.724686 4.724687 3.543718 2.936299 2.936298 23 H 5.466418 5.466418 4.353461 3.156474 3.156474 6 7 8 9 10 6 C 0.000000 7 H 3.685092 0.000000 8 H 3.437575 2.510148 0.000000 9 H 2.281497 4.300325 2.551415 0.000000 10 H 3.298665 2.479717 3.317230 4.129807 0.000000 11 H 2.176029 4.181191 4.129805 3.317227 2.371739 12 H 1.094060 4.778507 4.300326 2.510148 4.181192 13 C 1.553975 3.499182 3.876207 3.325474 3.972987 14 H 2.172461 4.173794 4.137624 3.339916 4.913588 15 H 2.172797 4.190048 4.902618 4.246515 4.421723 16 C 2.538340 2.194546 3.325474 3.876207 3.478179 17 H 3.282974 2.499798 3.339916 4.137624 4.312599 18 H 3.289050 2.512767 4.246515 4.902618 3.737858 19 O 2.495794 4.337048 5.182355 4.583976 3.097163 20 O 3.487761 2.804447 4.583976 5.182354 2.039611 21 C 3.365600 3.939867 5.449938 5.449937 3.095983 22 H 3.543716 4.098387 5.723231 5.723229 3.881942 23 H 4.353461 4.815412 6.412801 6.412801 3.705725 11 12 13 14 15 11 H 0.000000 12 H 2.479716 0.000000 13 C 3.478179 2.194546 0.000000 14 H 4.312599 2.499798 1.094523 0.000000 15 H 3.737859 2.512767 1.094913 1.759508 0.000000 16 C 3.972987 3.499182 1.554512 2.198235 2.203672 17 H 4.913587 4.173794 2.198235 2.337877 2.931936 18 H 4.421722 4.190048 2.203672 2.931936 2.352723 19 O 2.039610 2.804447 2.942838 3.941709 2.603241 20 O 3.097165 4.337046 3.495832 4.570765 3.487936 21 C 3.095984 3.939865 3.287947 4.354984 2.867152 22 H 3.881942 4.098383 2.976434 3.944315 2.339832 23 H 3.705727 4.815411 4.354992 5.405236 3.829495 16 17 18 19 20 16 C 0.000000 17 H 1.094523 0.000000 18 H 1.094913 1.759509 0.000000 19 O 3.495836 4.570768 3.487939 0.000000 20 O 2.942834 3.941705 2.603236 2.290476 0.000000 21 C 3.287948 4.354984 2.867153 1.412525 1.412525 22 H 2.976435 3.944317 2.339835 2.073706 2.073706 23 H 4.354992 5.405236 3.829495 2.051859 2.051859 21 22 23 21 C 0.000000 22 H 1.102579 0.000000 23 H 1.096937 1.795287 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 2.019563 0.669733 -0.667429 2 6 0 2.019563 -0.669729 -0.667432 3 6 0 0.797538 -1.295691 -0.028061 4 6 0 -0.427137 -0.777442 -0.826224 5 6 0 -0.427137 0.777445 -0.826222 6 6 0 0.797537 1.295691 -0.028056 7 1 0 0.821750 -2.389253 -0.050480 8 1 0 2.825314 -1.275704 -1.073507 9 1 0 2.825312 1.275711 -1.073502 10 1 0 -0.400611 -1.185867 -1.841204 11 1 0 -0.400609 1.185872 -1.841200 12 1 0 0.821747 2.389254 -0.050471 13 6 0 0.698054 0.777253 1.433505 14 1 0 1.542957 1.168935 2.008575 15 1 0 -0.212664 1.176358 1.891919 16 6 0 0.698055 -0.777258 1.433502 17 1 0 1.542958 -1.168942 2.008571 18 1 0 -0.212663 -1.176366 1.891913 19 8 0 -1.683276 1.145238 -0.255917 20 8 0 -1.683274 -1.145238 -0.255917 21 6 0 -2.290750 -0.000001 0.305003 22 1 0 -2.174924 -0.000001 1.401481 23 1 0 -3.357887 -0.000001 0.051053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118714 1.1819242 1.0827425 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 676.9763932286 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= 7.24D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_b3lyp_631gd_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 0.001574 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) = -500.584876855 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000011956 -0.000114477 0.000066866 2 6 0.000011748 0.000114370 0.000066705 3 6 -0.000147970 -0.000048057 -0.000096573 4 6 -0.000069214 -0.000053666 0.000113482 5 6 -0.000069288 0.000053662 0.000113327 6 6 -0.000148003 0.000048080 -0.000096713 7 1 0.000002120 -0.000002789 -0.000003494 8 1 0.000001586 0.000003753 0.000002321 9 1 0.000001564 -0.000003729 0.000002316 10 1 0.000087807 -0.000013820 0.000030559 11 1 0.000087856 0.000013855 0.000030507 12 1 0.000002087 0.000002777 -0.000003497 13 6 -0.000036892 0.000013078 0.000087342 14 1 -0.000013033 0.000031673 0.000020075 15 1 -0.000110230 -0.000029602 -0.000021859 16 6 -0.000036873 -0.000013088 0.000087207 17 1 -0.000013040 -0.000031628 0.000020087 18 1 -0.000110237 0.000029615 -0.000021819 19 8 0.000226423 -0.000026382 -0.000185943 20 8 0.000226507 0.000026408 -0.000186098 21 6 0.000108760 -0.000000027 -0.000042630 22 1 0.000000170 -0.000000028 -0.000048094 23 1 -0.000013802 0.000000021 0.000065924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226507 RMS 0.000076467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280807 RMS 0.000067958 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.20D-06 DEPred=-1.01D-05 R= 5.16D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 5.0454D-01 7.3336D-02 Trust test= 5.16D-01 RLast= 2.44D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00373 0.00649 0.01160 0.01452 0.01646 Eigenvalues --- 0.01862 0.01991 0.02958 0.03150 0.03653 Eigenvalues --- 0.04203 0.04420 0.04542 0.04935 0.05051 Eigenvalues --- 0.05166 0.05214 0.05946 0.06599 0.06950 Eigenvalues --- 0.07608 0.07649 0.07760 0.07762 0.08221 Eigenvalues --- 0.08686 0.09448 0.09818 0.10003 0.10295 Eigenvalues --- 0.11912 0.12036 0.12303 0.15988 0.15999 Eigenvalues --- 0.16320 0.19038 0.21860 0.23833 0.24333 Eigenvalues --- 0.25111 0.25596 0.27304 0.28026 0.29125 Eigenvalues --- 0.30361 0.33421 0.34018 0.34253 0.34288 Eigenvalues --- 0.34292 0.34302 0.34311 0.34347 0.34348 Eigenvalues --- 0.34412 0.35174 0.35174 0.38074 0.39193 Eigenvalues --- 0.42050 0.42867 0.51413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.66577652D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67484 0.32516 Iteration 1 RMS(Cart)= 0.00142183 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53122 0.00000 0.00005 0.00008 0.00014 2.53135 R2 2.86215 -0.00009 0.00003 -0.00012 -0.00009 2.86206 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.86215 -0.00009 0.00003 -0.00012 -0.00009 2.86206 R5 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R6 2.93089 0.00028 0.00027 0.00028 0.00055 2.93144 R7 2.06747 0.00000 0.00000 -0.00001 -0.00001 2.06747 R8 2.93659 0.00008 0.00007 0.00011 0.00018 2.93676 R9 2.93831 0.00004 -0.00013 -0.00019 -0.00032 2.93799 R10 2.06810 -0.00003 0.00000 -0.00006 -0.00006 2.06804 R11 2.69801 0.00016 0.00008 0.00015 0.00022 2.69824 R12 2.93089 0.00028 0.00027 0.00028 0.00055 2.93144 R13 2.06810 -0.00003 0.00000 -0.00006 -0.00006 2.06804 R14 2.69801 0.00016 0.00008 0.00015 0.00022 2.69824 R15 2.06747 0.00000 0.00000 -0.00001 -0.00001 2.06747 R16 2.93659 0.00008 0.00007 0.00011 0.00018 2.93676 R17 2.06835 0.00001 0.00002 0.00000 0.00001 2.06836 R18 2.06909 -0.00009 -0.00001 -0.00016 -0.00017 2.06891 R19 2.93760 0.00001 -0.00008 0.00005 -0.00003 2.93757 R20 2.06835 0.00001 0.00002 0.00000 0.00001 2.06836 R21 2.06909 -0.00009 -0.00001 -0.00016 -0.00017 2.06891 R22 2.66929 -0.00001 0.00006 0.00000 0.00006 2.66935 R23 2.66929 -0.00001 0.00006 0.00000 0.00006 2.66935 R24 2.08357 -0.00005 -0.00001 -0.00008 -0.00010 2.08348 R25 2.07291 -0.00003 0.00002 -0.00008 -0.00006 2.07285 A1 1.99686 0.00001 -0.00003 -0.00002 -0.00006 1.99680 A2 2.16221 0.00000 0.00002 0.00003 0.00005 2.16225 A3 2.12402 -0.00001 0.00002 -0.00001 0.00001 2.12403 A4 1.99686 0.00001 -0.00003 -0.00002 -0.00006 1.99680 A5 2.16220 0.00000 0.00002 0.00003 0.00005 2.16225 A6 2.12402 -0.00001 0.00002 -0.00001 0.00001 2.12403 A7 1.85642 0.00001 -0.00055 0.00054 -0.00001 1.85641 A8 1.96773 -0.00001 -0.00004 -0.00004 -0.00008 1.96765 A9 1.88684 -0.00009 -0.00029 -0.00027 -0.00056 1.88628 A10 1.91870 -0.00004 -0.00002 -0.00005 -0.00007 1.91863 A11 1.89863 0.00014 0.00096 -0.00017 0.00079 1.89942 A12 1.93281 -0.00001 -0.00003 0.00000 -0.00003 1.93278 A13 1.91150 -0.00005 -0.00002 -0.00003 -0.00005 1.91145 A14 1.91075 -0.00003 -0.00052 0.00036 -0.00015 1.91060 A15 1.98567 0.00022 0.00119 0.00034 0.00153 1.98720 A16 1.95325 0.00003 -0.00028 -0.00013 -0.00041 1.95284 A17 1.83134 -0.00004 0.00009 -0.00005 0.00004 1.83138 A18 1.87093 -0.00013 -0.00043 -0.00053 -0.00096 1.86997 A19 1.91150 -0.00005 -0.00002 -0.00003 -0.00005 1.91145 A20 1.95325 0.00003 -0.00028 -0.00013 -0.00041 1.95284 A21 1.83134 -0.00004 0.00009 -0.00005 0.00004 1.83138 A22 1.91075 -0.00003 -0.00052 0.00037 -0.00015 1.91060 A23 1.98567 0.00022 0.00119 0.00034 0.00153 1.98720 A24 1.87093 -0.00013 -0.00043 -0.00053 -0.00096 1.86997 A25 1.85642 0.00001 -0.00055 0.00054 -0.00001 1.85641 A26 1.96773 -0.00001 -0.00004 -0.00004 -0.00008 1.96765 A27 1.88684 -0.00009 -0.00029 -0.00027 -0.00056 1.88628 A28 1.91870 -0.00004 -0.00002 -0.00005 -0.00007 1.91863 A29 1.89863 0.00014 0.00096 -0.00017 0.00079 1.89942 A30 1.93281 -0.00001 -0.00003 0.00000 -0.00003 1.93278 A31 1.90218 0.00002 -0.00006 0.00004 -0.00002 1.90216 A32 1.90225 -0.00001 0.00008 0.00004 0.00012 1.90237 A33 1.91094 -0.00002 -0.00001 -0.00005 -0.00006 1.91088 A34 1.86676 -0.00002 0.00002 -0.00020 -0.00018 1.86658 A35 1.93677 -0.00001 -0.00004 -0.00035 -0.00039 1.93638 A36 1.94390 0.00003 0.00001 0.00051 0.00052 1.94442 A37 1.91094 -0.00002 -0.00001 -0.00005 -0.00006 1.91088 A38 1.90218 0.00002 -0.00006 0.00004 -0.00002 1.90216 A39 1.90225 -0.00001 0.00008 0.00004 0.00012 1.90237 A40 1.93677 -0.00001 -0.00004 -0.00035 -0.00039 1.93638 A41 1.94390 0.00003 0.00001 0.00051 0.00052 1.94442 A42 1.86676 -0.00002 0.00003 -0.00020 -0.00018 1.86658 A43 1.90513 0.00006 0.00015 -0.00024 -0.00008 1.90504 A44 1.90513 0.00006 0.00015 -0.00024 -0.00008 1.90505 A45 1.89094 -0.00004 0.00019 -0.00024 -0.00006 1.89089 A46 1.92808 0.00000 -0.00017 0.00004 -0.00013 1.92794 A47 1.90334 0.00003 0.00009 0.00016 0.00025 1.90359 A48 1.92808 0.00000 -0.00017 0.00004 -0.00013 1.92794 A49 1.90334 0.00003 0.00009 0.00016 0.00025 1.90359 A50 1.90967 -0.00003 -0.00001 -0.00016 -0.00017 1.90950 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12637 -0.00001 -0.00008 0.00010 0.00002 -3.12635 D3 3.12637 0.00001 0.00008 -0.00010 -0.00002 3.12635 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.02894 -0.00005 -0.00044 0.00033 -0.00010 -1.02905 D6 -3.13303 0.00000 -0.00002 0.00006 0.00004 -3.13299 D7 1.00761 0.00008 0.00025 0.00028 0.00053 1.00814 D8 2.12750 -0.00005 -0.00052 0.00043 -0.00008 2.12742 D9 0.02341 0.00000 -0.00010 0.00016 0.00006 0.02347 D10 -2.11913 0.00007 0.00017 0.00038 0.00055 -2.11858 D11 1.02894 0.00005 0.00044 -0.00033 0.00010 1.02905 D12 3.13303 0.00000 0.00002 -0.00006 -0.00004 3.13299 D13 -1.00761 -0.00008 -0.00025 -0.00028 -0.00053 -1.00814 D14 -2.12750 0.00005 0.00052 -0.00043 0.00008 -2.12742 D15 -0.02341 0.00000 0.00010 -0.00016 -0.00006 -0.02347 D16 2.11913 -0.00007 -0.00017 -0.00038 -0.00055 2.11858 D17 -0.97507 -0.00001 -0.00040 0.00029 -0.00010 -0.97517 D18 1.17258 -0.00002 -0.00110 0.00036 -0.00075 1.17183 D19 -3.01801 -0.00006 -0.00124 0.00016 -0.00108 -3.01909 D20 -3.11047 0.00002 0.00001 0.00004 0.00004 -3.11043 D21 -0.96283 0.00001 -0.00070 0.00010 -0.00060 -0.96343 D22 1.12977 -0.00004 -0.00084 -0.00009 -0.00093 1.12884 D23 1.05359 -0.00004 -0.00055 0.00017 -0.00038 1.05322 D24 -3.08195 -0.00005 -0.00126 0.00024 -0.00102 -3.08297 D25 -0.98935 -0.00009 -0.00139 0.00004 -0.00135 -0.99070 D26 0.95578 0.00005 0.00024 0.00024 0.00048 0.95626 D27 -1.16564 0.00006 0.00033 0.00068 0.00101 -1.16463 D28 3.08601 0.00007 0.00029 0.00087 0.00116 3.08717 D29 -1.05324 0.00002 0.00054 -0.00016 0.00038 -1.05286 D30 3.10853 0.00002 0.00063 0.00027 0.00091 3.10944 D31 1.07699 0.00004 0.00059 0.00047 0.00106 1.07805 D32 3.11947 -0.00002 -0.00003 0.00000 -0.00003 3.11944 D33 0.99806 -0.00001 0.00006 0.00044 0.00050 0.99856 D34 -1.03348 0.00000 0.00002 0.00063 0.00066 -1.03282 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.12226 -0.00005 -0.00086 0.00036 -0.00050 2.12176 D37 -2.13781 -0.00021 -0.00146 -0.00036 -0.00182 -2.13963 D38 -2.12226 0.00005 0.00086 -0.00036 0.00050 -2.12177 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.02311 -0.00016 -0.00060 -0.00072 -0.00132 2.02179 D41 2.13781 0.00021 0.00146 0.00036 0.00182 2.13963 D42 -2.02312 0.00016 0.00060 0.00072 0.00132 -2.02180 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.89316 0.00004 0.00178 -0.00118 0.00060 1.89376 D45 -0.19581 0.00000 0.00108 -0.00131 -0.00022 -0.19604 D46 -2.27505 0.00004 0.00157 -0.00088 0.00069 -2.27436 D47 0.97507 0.00001 0.00040 -0.00029 0.00010 0.97517 D48 3.11048 -0.00002 0.00000 -0.00004 -0.00004 3.11043 D49 -1.05359 0.00004 0.00055 -0.00018 0.00038 -1.05321 D50 -1.17257 0.00002 0.00110 -0.00036 0.00075 -1.17183 D51 0.96284 -0.00001 0.00070 -0.00010 0.00060 0.96343 D52 3.08195 0.00005 0.00126 -0.00024 0.00102 3.08297 D53 3.01801 0.00006 0.00124 -0.00016 0.00108 3.01909 D54 -1.12976 0.00004 0.00084 0.00009 0.00093 -1.12884 D55 0.98936 0.00009 0.00139 -0.00005 0.00135 0.99070 D56 0.19582 0.00000 -0.00108 0.00130 0.00022 0.19604 D57 -1.89316 -0.00004 -0.00178 0.00118 -0.00060 -1.89376 D58 2.27506 -0.00004 -0.00157 0.00088 -0.00069 2.27437 D59 1.16564 -0.00006 -0.00033 -0.00068 -0.00101 1.16463 D60 -3.08601 -0.00007 -0.00029 -0.00087 -0.00116 -3.08717 D61 -0.95578 -0.00005 -0.00024 -0.00024 -0.00048 -0.95626 D62 -3.10853 -0.00002 -0.00063 -0.00027 -0.00091 -3.10944 D63 -1.07699 -0.00004 -0.00059 -0.00047 -0.00106 -1.07806 D64 1.05324 -0.00002 -0.00054 0.00016 -0.00038 1.05286 D65 -0.99806 0.00001 -0.00006 -0.00044 -0.00050 -0.99856 D66 1.03348 0.00000 -0.00002 -0.00063 -0.00066 1.03282 D67 -3.11947 0.00002 0.00003 0.00000 0.00003 -3.11944 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10045 0.00001 -0.00011 -0.00020 -0.00031 2.10014 D70 -2.10508 0.00000 -0.00010 -0.00035 -0.00045 -2.10553 D71 -2.10044 -0.00001 0.00011 0.00020 0.00031 -2.10014 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07766 -0.00001 0.00001 -0.00015 -0.00014 2.07752 D74 2.10508 0.00000 0.00010 0.00035 0.00045 2.10553 D75 -2.07766 0.00001 -0.00001 0.00015 0.00014 -2.07752 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.32696 0.00000 0.00182 -0.00218 -0.00036 -0.32733 D78 1.78724 -0.00002 0.00161 -0.00226 -0.00065 1.78659 D79 -2.39655 -0.00003 0.00155 -0.00233 -0.00078 -2.39733 D80 0.32696 0.00000 -0.00182 0.00218 0.00036 0.32732 D81 -1.78724 0.00002 -0.00161 0.00226 0.00065 -1.78660 D82 2.39655 0.00003 -0.00155 0.00233 0.00078 2.39733 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006247 0.001800 NO RMS Displacement 0.001422 0.001200 NO Predicted change in Energy=-2.186728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015886 -0.669816 -0.727473 2 6 0 -2.015897 0.669720 -0.727532 3 6 0 -0.820765 1.295623 -0.039252 4 6 0 0.435410 0.777329 -0.787431 5 6 0 0.435422 -0.777389 -0.787364 6 6 0 -0.820743 -1.295639 -0.039139 7 1 0 -0.844066 2.389180 -0.062726 8 1 0 -2.804540 1.275713 -1.165882 9 1 0 -2.804518 -1.275861 -1.165771 10 1 0 0.449394 1.185282 -1.802815 11 1 0 0.449412 -1.185430 -1.802712 12 1 0 -0.844026 -2.389199 -0.062518 13 6 0 -0.781692 -0.777193 1.425380 14 1 0 -1.649917 -1.168464 1.964906 15 1 0 0.108848 -1.176765 1.921277 16 6 0 -0.781705 0.777304 1.425312 17 1 0 -1.649937 1.168608 1.964804 18 1 0 0.108829 1.176935 1.921175 19 8 0 1.668719 -1.145236 -0.168968 20 8 0 1.668699 1.145248 -0.169065 21 6 0 2.253918 0.000036 0.415170 22 1 0 2.095165 0.000081 1.506209 23 1 0 3.330203 0.000036 0.203473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339535 0.000000 3 C 2.401023 1.514538 0.000000 4 C 2.847222 2.454398 1.551250 0.000000 5 C 2.454398 2.847221 2.536741 1.554718 0.000000 6 C 1.514538 2.401023 2.591262 2.536741 1.551250 7 H 3.342530 2.184422 1.094057 2.181815 3.491325 8 H 2.144589 1.086893 2.281459 3.299831 3.854330 9 H 1.086893 2.144589 3.437565 3.854330 3.299831 10 H 3.267316 2.738558 2.176151 1.094361 2.209845 11 H 2.738556 3.267314 3.298297 2.209845 1.094361 12 H 2.184422 3.342530 3.684968 3.491325 2.181815 13 C 2.483856 2.872602 2.538353 2.965536 2.525391 14 H 2.762515 3.280561 3.282661 3.963591 3.475136 15 H 3.433274 3.865260 3.289461 3.355924 2.757333 16 C 2.872602 2.483856 1.554068 2.525391 2.965536 17 H 3.280561 2.762515 2.172533 3.475136 3.963592 18 H 3.865260 3.433274 2.172902 2.757333 3.355924 19 O 3.756895 4.145171 3.488860 2.366390 1.427846 20 O 4.145171 3.756895 2.497377 1.427846 2.366390 21 C 4.470521 4.470521 3.367301 2.314606 2.314606 22 H 4.726398 4.726399 3.545353 2.935930 2.935929 23 H 5.467726 5.467726 4.355226 3.156882 3.156882 6 7 8 9 10 6 C 0.000000 7 H 3.684968 0.000000 8 H 3.437565 2.510024 0.000000 9 H 2.281459 4.300303 2.551574 0.000000 10 H 3.298298 2.479984 3.316918 4.129285 0.000000 11 H 2.176151 4.180726 4.129283 3.316917 2.370712 12 H 1.094057 4.778379 4.300303 2.510024 4.180727 13 C 1.554068 3.499180 3.875690 3.324839 3.973426 14 H 2.172533 4.173430 4.136301 3.338529 4.913548 15 H 2.172902 4.190498 4.902350 4.245868 4.423132 16 C 2.538353 2.194604 3.324839 3.875690 3.478916 17 H 3.282661 2.500021 3.338529 4.136301 4.313053 18 H 3.289461 2.512649 4.245867 4.902349 3.739539 19 O 2.497378 4.337910 5.183133 4.584815 3.096372 20 O 3.488859 2.805826 4.584815 5.183133 2.038981 21 C 3.367300 3.941306 5.451153 5.451152 3.095249 22 H 3.545351 4.099808 5.724894 5.724893 3.881095 23 H 4.355225 4.816990 6.413856 6.413856 3.705274 11 12 13 14 15 11 H 0.000000 12 H 2.479983 0.000000 13 C 3.478915 2.194604 0.000000 14 H 4.313052 2.500021 1.094531 0.000000 15 H 3.739540 2.512650 1.094822 1.759326 0.000000 16 C 3.973426 3.499180 1.554497 2.197946 2.203963 17 H 4.913547 4.173430 2.197946 2.337072 2.931893 18 H 4.423132 4.190498 2.203963 2.931893 2.353700 19 O 2.038981 2.805826 2.946509 3.945542 2.608317 20 O 3.096373 4.337909 3.498921 4.573872 3.492049 21 C 3.095250 3.941304 3.292345 4.359702 2.873072 22 H 3.881095 4.099805 2.981107 3.949879 2.345784 23 H 3.705276 4.816989 4.359452 5.410142 3.835732 16 17 18 19 20 16 C 0.000000 17 H 1.094531 0.000000 18 H 1.094822 1.759327 0.000000 19 O 3.498923 4.573875 3.492052 0.000000 20 O 2.946506 3.945540 2.608313 2.290484 0.000000 21 C 3.292345 4.359703 2.873073 1.412559 1.412559 22 H 2.981108 3.949881 2.345787 2.073602 2.073601 23 H 4.359452 5.410143 3.835732 2.052045 2.052046 21 22 23 21 C 0.000000 22 H 1.102528 0.000000 23 H 1.096907 1.795115 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 2.018772 0.669769 -0.669663 2 6 0 2.018772 -0.669766 -0.669665 3 6 0 0.797741 -1.295631 -0.028415 4 6 0 -0.428344 -0.777358 -0.824961 5 6 0 -0.428344 0.777360 -0.824959 6 6 0 0.797740 1.295631 -0.028411 7 1 0 0.821927 -2.389189 -0.050919 8 1 0 2.823879 -1.275785 -1.076950 9 1 0 2.823878 1.275790 -1.076946 10 1 0 -0.402786 -1.185354 -1.840102 11 1 0 -0.402785 1.185358 -1.840099 12 1 0 0.821926 2.389189 -0.050912 13 6 0 0.701690 0.777246 1.433497 14 1 0 1.548253 1.168533 2.006404 15 1 0 -0.207481 1.176847 1.894327 16 6 0 0.701690 -0.777250 1.433495 17 1 0 1.548254 -1.168538 2.006401 18 1 0 -0.207480 -1.176853 1.894324 19 8 0 -1.684780 1.145242 -0.255068 20 8 0 -1.684779 -1.145242 -0.255068 21 6 0 -2.292291 0.000000 0.305888 22 1 0 -2.176141 -0.000001 1.402281 23 1 0 -3.359518 -0.000001 0.052445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117369 1.1808708 1.0819341 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 676.8499949073 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_b3lyp_631gd_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000546 0.000000 Ang= 0.06 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) = -500.584879330 A.U. after 7 cycles NFock= 7 Conv=0.52D-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 0.000027228 -0.000013560 0.000003652 2 6 0.000027168 0.000013506 0.000003609 3 6 -0.000025506 -0.000003918 -0.000040300 4 6 -0.000052882 -0.000012205 0.000035875 5 6 -0.000052904 0.000012220 0.000035808 6 6 -0.000025521 0.000003892 -0.000040369 7 1 0.000003779 0.000000327 0.000001261 8 1 0.000000819 0.000001463 0.000004646 9 1 0.000000831 -0.000001435 0.000004656 10 1 0.000000625 0.000011712 0.000012811 11 1 0.000000647 -0.000011691 0.000012783 12 1 0.000003769 -0.000000316 0.000001266 13 6 -0.000006118 0.000018156 0.000018544 14 1 -0.000004448 0.000001945 0.000002713 15 1 -0.000003169 -0.000001990 0.000002589 16 6 -0.000006145 -0.000018156 0.000018460 17 1 -0.000004450 -0.000001927 0.000002720 18 1 -0.000003156 0.000001996 0.000002617 19 8 0.000097589 -0.000023141 -0.000077163 20 8 0.000097626 0.000023133 -0.000077272 21 6 -0.000050558 -0.000000011 0.000056110 22 1 -0.000011319 -0.000000018 0.000000734 23 1 -0.000013904 0.000000017 0.000014248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097626 RMS 0.000028337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037661 RMS 0.000010872 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= -2.47D-06 DEPred=-2.19D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-03 DXNew= 5.0454D-01 2.1230D-02 Trust test= 1.13D+00 RLast= 7.08D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00373 0.00649 0.01128 0.01209 0.01646 Eigenvalues --- 0.01863 0.02018 0.02930 0.03150 0.03651 Eigenvalues --- 0.04204 0.04421 0.04541 0.04934 0.05040 Eigenvalues --- 0.05171 0.05214 0.05917 0.06598 0.07026 Eigenvalues --- 0.07569 0.07649 0.07761 0.07763 0.08216 Eigenvalues --- 0.08729 0.09472 0.09532 0.10000 0.10291 Eigenvalues --- 0.11912 0.12043 0.12302 0.15988 0.15996 Eigenvalues --- 0.16328 0.19038 0.21969 0.23711 0.24335 Eigenvalues --- 0.25049 0.25596 0.27255 0.28025 0.29507 Eigenvalues --- 0.30108 0.33439 0.33989 0.34253 0.34292 Eigenvalues --- 0.34292 0.34302 0.34311 0.34347 0.34348 Eigenvalues --- 0.34514 0.35174 0.35175 0.38074 0.39077 Eigenvalues --- 0.41601 0.42866 0.51408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.34484950D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31645 -0.23386 -0.08258 Iteration 1 RMS(Cart)= 0.00056051 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53135 0.00000 0.00003 0.00002 0.00005 2.53141 R2 2.86206 -0.00003 -0.00004 -0.00010 -0.00013 2.86193 R3 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05392 R4 2.86206 -0.00003 -0.00004 -0.00010 -0.00013 2.86193 R5 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05392 R6 2.93144 0.00000 0.00010 -0.00006 0.00004 2.93148 R7 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 R8 2.93676 0.00003 0.00004 0.00010 0.00014 2.93690 R9 2.93799 0.00002 -0.00007 0.00006 -0.00001 2.93798 R10 2.06804 -0.00001 -0.00002 -0.00002 -0.00004 2.06800 R11 2.69824 0.00004 0.00005 0.00010 0.00015 2.69838 R12 2.93144 0.00000 0.00010 -0.00006 0.00004 2.93148 R13 2.06804 -0.00001 -0.00002 -0.00002 -0.00004 2.06800 R14 2.69824 0.00004 0.00005 0.00010 0.00015 2.69838 R15 2.06747 0.00000 0.00000 0.00000 0.00000 2.06747 R16 2.93676 0.00003 0.00004 0.00010 0.00014 2.93690 R17 2.06836 0.00000 0.00000 0.00001 0.00002 2.06838 R18 2.06891 0.00000 -0.00005 0.00002 -0.00003 2.06888 R19 2.93757 -0.00001 0.00001 -0.00006 -0.00005 2.93752 R20 2.06836 0.00000 0.00000 0.00002 0.00002 2.06838 R21 2.06891 0.00000 -0.00005 0.00002 -0.00003 2.06888 R22 2.66935 0.00000 0.00001 0.00001 0.00002 2.66937 R23 2.66935 0.00000 0.00001 0.00001 0.00002 2.66937 R24 2.08348 0.00000 -0.00003 0.00002 -0.00001 2.08347 R25 2.07285 -0.00002 -0.00002 -0.00006 -0.00008 2.07278 A1 1.99680 0.00000 -0.00001 0.00003 0.00002 1.99682 A2 2.16225 0.00000 0.00001 0.00001 0.00002 2.16227 A3 2.12403 -0.00001 0.00000 -0.00004 -0.00004 2.12399 A4 1.99680 0.00000 -0.00001 0.00003 0.00002 1.99682 A5 2.16225 0.00000 0.00001 0.00001 0.00002 2.16227 A6 2.12403 -0.00001 0.00000 -0.00004 -0.00004 2.12399 A7 1.85641 -0.00001 0.00014 -0.00018 -0.00004 1.85637 A8 1.96765 0.00000 -0.00002 0.00006 0.00005 1.96770 A9 1.88628 -0.00001 -0.00010 -0.00003 -0.00013 1.88615 A10 1.91863 0.00000 -0.00002 0.00000 -0.00002 1.91861 A11 1.89942 0.00001 0.00001 0.00014 0.00015 1.89957 A12 1.93278 0.00000 0.00000 0.00000 0.00000 1.93277 A13 1.91145 0.00000 -0.00001 0.00002 0.00001 1.91145 A14 1.91060 -0.00001 0.00008 -0.00017 -0.00009 1.91051 A15 1.98720 0.00002 0.00018 0.00024 0.00043 1.98763 A16 1.95284 0.00001 -0.00006 0.00006 0.00000 1.95284 A17 1.83138 0.00000 -0.00001 -0.00004 -0.00005 1.83134 A18 1.86997 -0.00001 -0.00020 -0.00010 -0.00029 1.86968 A19 1.91145 0.00000 -0.00001 0.00002 0.00001 1.91145 A20 1.95284 0.00001 -0.00006 0.00006 0.00000 1.95284 A21 1.83138 0.00000 -0.00001 -0.00004 -0.00005 1.83134 A22 1.91060 -0.00001 0.00008 -0.00017 -0.00009 1.91051 A23 1.98720 0.00002 0.00018 0.00024 0.00043 1.98763 A24 1.86997 -0.00001 -0.00020 -0.00010 -0.00029 1.86968 A25 1.85641 -0.00001 0.00014 -0.00018 -0.00004 1.85637 A26 1.96765 0.00000 -0.00002 0.00006 0.00005 1.96770 A27 1.88628 -0.00001 -0.00010 -0.00003 -0.00013 1.88615 A28 1.91863 0.00000 -0.00002 0.00000 -0.00002 1.91861 A29 1.89942 0.00001 0.00001 0.00014 0.00015 1.89957 A30 1.93278 0.00000 0.00000 0.00000 0.00000 1.93277 A31 1.90216 0.00000 0.00001 -0.00001 0.00000 1.90216 A32 1.90237 0.00000 0.00002 0.00003 0.00005 1.90242 A33 1.91088 0.00000 -0.00002 0.00002 0.00000 1.91088 A34 1.86658 0.00000 -0.00006 0.00001 -0.00006 1.86652 A35 1.93638 0.00000 -0.00011 -0.00002 -0.00013 1.93625 A36 1.94442 0.00000 0.00016 -0.00003 0.00013 1.94455 A37 1.91088 0.00000 -0.00002 0.00002 0.00000 1.91088 A38 1.90216 0.00000 0.00001 -0.00001 0.00000 1.90216 A39 1.90237 0.00000 0.00002 0.00003 0.00005 1.90242 A40 1.93638 0.00000 -0.00011 -0.00002 -0.00013 1.93625 A41 1.94442 0.00000 0.00016 -0.00003 0.00013 1.94455 A42 1.86658 0.00000 -0.00006 0.00001 -0.00006 1.86652 A43 1.90504 -0.00001 -0.00007 -0.00031 -0.00038 1.90466 A44 1.90505 -0.00001 -0.00007 -0.00031 -0.00038 1.90466 A45 1.89089 0.00002 -0.00007 -0.00007 -0.00014 1.89075 A46 1.92794 0.00001 0.00000 0.00018 0.00018 1.92812 A47 1.90359 -0.00001 0.00006 -0.00017 -0.00011 1.90348 A48 1.92794 0.00001 0.00000 0.00018 0.00018 1.92812 A49 1.90359 -0.00001 0.00006 -0.00017 -0.00011 1.90348 A50 1.90950 0.00000 -0.00005 0.00004 -0.00001 1.90949 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12635 0.00000 0.00003 0.00023 0.00025 -3.12610 D3 3.12635 0.00000 -0.00003 -0.00023 -0.00025 3.12610 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.02905 -0.00001 0.00008 -0.00008 0.00000 -1.02905 D6 -3.13299 0.00000 0.00002 -0.00001 0.00001 -3.13298 D7 1.00814 0.00000 0.00010 -0.00003 0.00008 1.00822 D8 2.12742 0.00000 0.00010 0.00014 0.00024 2.12766 D9 0.02347 0.00000 0.00004 0.00021 0.00026 0.02373 D10 -2.11858 0.00001 0.00013 0.00019 0.00033 -2.11825 D11 1.02905 0.00001 -0.00008 0.00008 0.00001 1.02905 D12 3.13299 0.00000 -0.00002 0.00001 -0.00001 3.13298 D13 -1.00814 0.00000 -0.00010 0.00003 -0.00008 -1.00822 D14 -2.12742 0.00000 -0.00010 -0.00014 -0.00024 -2.12766 D15 -0.02347 0.00000 -0.00004 -0.00021 -0.00026 -0.02373 D16 2.11858 -0.00001 -0.00013 -0.00019 -0.00033 2.11825 D17 -0.97517 0.00000 0.00007 -0.00006 0.00001 -0.97516 D18 1.17183 0.00000 0.00004 -0.00009 -0.00005 1.17178 D19 -3.01909 -0.00001 -0.00003 -0.00018 -0.00020 -3.01929 D20 -3.11043 0.00000 0.00001 -0.00003 -0.00002 -3.11045 D21 -0.96343 0.00000 -0.00001 -0.00006 -0.00008 -0.96351 D22 1.12884 -0.00001 -0.00008 -0.00015 -0.00023 1.12861 D23 1.05322 0.00000 0.00002 -0.00012 -0.00010 1.05312 D24 -3.08297 0.00000 0.00000 -0.00015 -0.00015 -3.08312 D25 -0.99070 -0.00001 -0.00007 -0.00023 -0.00031 -0.99101 D26 0.95626 0.00000 0.00009 -0.00003 0.00006 0.95631 D27 -1.16463 0.00000 0.00023 -0.00002 0.00022 -1.16441 D28 3.08717 0.00000 0.00029 -0.00004 0.00026 3.08743 D29 -1.05286 0.00000 -0.00002 0.00012 0.00010 -1.05276 D30 3.10944 0.00001 0.00013 0.00013 0.00026 3.10969 D31 1.07805 0.00000 0.00019 0.00011 0.00030 1.07835 D32 3.11944 0.00000 0.00000 0.00003 0.00003 3.11947 D33 0.99856 0.00000 0.00014 0.00004 0.00019 0.99874 D34 -1.03282 0.00000 0.00020 0.00002 0.00023 -1.03260 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.12176 -0.00001 0.00006 -0.00017 -0.00011 2.12165 D37 -2.13963 -0.00002 -0.00020 -0.00028 -0.00048 -2.14011 D38 -2.12177 0.00001 -0.00006 0.00017 0.00011 -2.12166 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.02179 -0.00001 -0.00026 -0.00011 -0.00037 2.02142 D41 2.13963 0.00002 0.00021 0.00028 0.00048 2.14011 D42 -2.02180 0.00001 0.00027 0.00011 0.00037 -2.02142 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.89376 -0.00001 -0.00026 -0.00108 -0.00135 1.89241 D45 -0.19604 -0.00002 -0.00035 -0.00122 -0.00156 -0.19760 D46 -2.27436 -0.00002 -0.00018 -0.00122 -0.00140 -2.27576 D47 0.97517 0.00000 -0.00007 0.00006 -0.00001 0.97516 D48 3.11043 0.00000 -0.00001 0.00003 0.00002 3.11045 D49 -1.05321 0.00000 -0.00002 0.00012 0.00010 -1.05312 D50 -1.17183 0.00000 -0.00004 0.00009 0.00005 -1.17178 D51 0.96343 0.00000 0.00001 0.00006 0.00007 0.96351 D52 3.08297 0.00000 0.00000 0.00015 0.00015 3.08312 D53 3.01909 0.00001 0.00003 0.00018 0.00020 3.01929 D54 -1.12884 0.00001 0.00008 0.00015 0.00023 -1.12861 D55 0.99070 0.00001 0.00007 0.00023 0.00031 0.99101 D56 0.19604 0.00002 0.00034 0.00121 0.00156 0.19760 D57 -1.89376 0.00001 0.00026 0.00108 0.00134 -1.89241 D58 2.27437 0.00002 0.00018 0.00121 0.00139 2.27576 D59 1.16463 0.00000 -0.00023 0.00002 -0.00022 1.16441 D60 -3.08717 0.00000 -0.00029 0.00004 -0.00026 -3.08743 D61 -0.95626 0.00000 -0.00009 0.00003 -0.00006 -0.95631 D62 -3.10944 -0.00001 -0.00013 -0.00013 -0.00026 -3.10969 D63 -1.07806 0.00000 -0.00018 -0.00011 -0.00030 -1.07835 D64 1.05286 0.00000 0.00002 -0.00012 -0.00010 1.05276 D65 -0.99856 0.00000 -0.00014 -0.00004 -0.00019 -0.99874 D66 1.03282 0.00000 -0.00020 -0.00002 -0.00022 1.03260 D67 -3.11944 0.00000 0.00000 -0.00003 -0.00003 -3.11947 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10014 0.00000 -0.00007 -0.00001 -0.00008 2.10006 D70 -2.10553 0.00000 -0.00012 -0.00003 -0.00015 -2.10568 D71 -2.10014 0.00000 0.00007 0.00001 0.00008 -2.10006 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07752 0.00000 -0.00005 -0.00003 -0.00007 2.07745 D74 2.10553 0.00000 0.00012 0.00003 0.00015 2.10568 D75 -2.07752 0.00000 0.00005 0.00003 0.00007 -2.07745 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.32733 -0.00004 -0.00058 -0.00206 -0.00264 -0.32997 D78 1.78659 -0.00001 -0.00061 -0.00178 -0.00240 1.78420 D79 -2.39733 -0.00002 -0.00064 -0.00173 -0.00237 -2.39970 D80 0.32732 0.00004 0.00058 0.00207 0.00264 0.32997 D81 -1.78660 0.00001 0.00061 0.00178 0.00240 -1.78420 D82 2.39733 0.00002 0.00064 0.00173 0.00237 2.39970 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004319 0.001800 NO RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-2.798427D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015725 -0.669830 -0.727277 2 6 0 -2.015736 0.669734 -0.727335 3 6 0 -0.820557 1.295638 -0.039294 4 6 0 0.435485 0.777326 -0.787733 5 6 0 0.435497 -0.777387 -0.787665 6 6 0 -0.820535 -1.295655 -0.039182 7 1 0 -0.843831 2.389196 -0.062760 8 1 0 -2.804552 1.275740 -1.165347 9 1 0 -2.804531 -1.275887 -1.165236 10 1 0 0.449156 1.185269 -1.803102 11 1 0 0.449174 -1.185418 -1.803000 12 1 0 -0.843792 -2.389215 -0.062552 13 6 0 -0.781463 -0.777179 1.425405 14 1 0 -1.649774 -1.168317 1.964905 15 1 0 0.108950 -1.176882 1.921392 16 6 0 -0.781476 0.777290 1.425337 17 1 0 -1.649794 1.168461 1.964803 18 1 0 0.108930 1.177051 1.921290 19 8 0 1.669297 -1.145186 -0.170068 20 8 0 1.669278 1.145199 -0.170167 21 6 0 2.253426 0.000036 0.415258 22 1 0 2.092880 0.000082 1.506031 23 1 0 3.330020 0.000036 0.205354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339563 0.000000 3 C 2.401002 1.514467 0.000000 4 C 2.847164 2.454324 1.551273 0.000000 5 C 2.454324 2.847164 2.536762 1.554712 0.000000 6 C 1.514467 2.401002 2.591293 2.536762 1.551273 7 H 3.342537 2.184393 1.094057 2.181825 3.491334 8 H 2.144620 1.086890 2.281365 3.299825 3.854334 9 H 1.086890 2.144620 3.437534 3.854334 3.299825 10 H 3.267174 2.738383 2.176090 1.094340 2.209823 11 H 2.738383 3.267174 3.298259 2.209823 1.094340 12 H 2.184393 3.342537 3.685000 3.491334 2.181825 13 C 2.483740 2.872503 2.538394 2.965708 2.525603 14 H 2.762291 3.280322 3.282605 3.963691 3.475317 15 H 3.433190 3.865234 3.289625 3.356324 2.757757 16 C 2.872503 2.483740 1.554142 2.525603 2.965708 17 H 3.280322 2.762291 2.172606 3.475317 3.963691 18 H 3.865234 3.433190 2.172993 2.757757 3.356324 19 O 3.757104 4.145353 3.489140 2.366401 1.427923 20 O 4.145353 3.757104 2.497807 1.427923 2.366401 21 C 4.469872 4.469872 3.366686 2.314363 2.314363 22 H 4.724095 4.724096 3.543249 2.934692 2.934692 23 H 5.467678 5.467678 4.354965 3.157330 3.157330 6 7 8 9 10 6 C 0.000000 7 H 3.685000 0.000000 8 H 3.437534 2.509962 0.000000 9 H 2.281365 4.300306 2.551627 0.000000 10 H 3.298259 2.479929 3.316856 4.129242 0.000000 11 H 2.176090 4.180689 4.129242 3.316855 2.370687 12 H 1.094057 4.778411 4.300306 2.509962 4.180689 13 C 1.554142 3.499208 3.875482 3.324595 3.973522 14 H 2.172606 4.173353 4.135868 3.338086 4.913528 15 H 2.172993 4.190652 4.902225 4.245639 4.423500 16 C 2.538394 2.194667 3.324595 3.875482 3.479040 17 H 3.282605 2.500156 3.338085 4.135868 4.313118 18 H 3.289625 2.512669 4.245638 4.902225 3.739909 19 O 2.497807 4.338109 5.183319 4.585039 3.096218 20 O 3.489140 2.806204 4.585039 5.183319 2.038819 21 C 3.366685 3.940759 5.450585 5.450585 3.095366 22 H 3.543248 4.097956 5.722622 5.722622 3.880317 23 H 4.354965 4.816742 6.413986 6.413986 3.706488 11 12 13 14 15 11 H 0.000000 12 H 2.479929 0.000000 13 C 3.479040 2.194667 0.000000 14 H 4.313118 2.500156 1.094539 0.000000 15 H 3.739909 2.512669 1.094806 1.759283 0.000000 16 C 3.973522 3.499208 1.554469 2.197832 2.204023 17 H 4.913527 4.173352 2.197832 2.336779 2.931842 18 H 4.423501 4.190652 2.204023 2.931842 2.353933 19 O 2.038819 2.806204 2.947404 3.946503 2.609578 20 O 3.096219 4.338108 3.499645 4.574604 3.493036 21 C 3.095366 3.940759 3.291657 4.359063 2.872691 22 H 3.880317 4.097955 2.978671 3.947554 2.343874 23 H 3.706488 4.816741 4.358540 5.409198 3.834738 16 17 18 19 20 16 C 0.000000 17 H 1.094539 0.000000 18 H 1.094806 1.759283 0.000000 19 O 3.499646 4.574605 3.493037 0.000000 20 O 2.947403 3.946502 2.609577 2.290385 0.000000 21 C 3.291658 4.359063 2.872691 1.412568 1.412568 22 H 2.978672 3.947555 2.343876 2.073733 2.073733 23 H 4.358541 5.409198 3.834738 2.051944 2.051944 21 22 23 21 C 0.000000 22 H 1.102524 0.000000 23 H 1.096866 1.795070 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 2.018546 0.669782 -0.669874 2 6 0 2.018546 -0.669781 -0.669875 3 6 0 0.797669 -1.295647 -0.028501 4 6 0 -0.428511 -0.777356 -0.824933 5 6 0 -0.428511 0.777357 -0.824932 6 6 0 0.797669 1.295647 -0.028499 7 1 0 0.821822 -2.389206 -0.051003 8 1 0 2.823692 -1.275813 -1.077056 9 1 0 2.823691 1.275815 -1.077054 10 1 0 -0.402944 -1.185343 -1.840055 11 1 0 -0.402944 1.185344 -1.840054 12 1 0 0.821821 2.389206 -0.051000 13 6 0 0.702032 0.777234 1.433506 14 1 0 1.548854 1.168388 2.006136 15 1 0 -0.206876 1.176965 1.894702 16 6 0 0.702032 -0.777235 1.433505 17 1 0 1.548854 -1.168390 2.006135 18 1 0 -0.206876 -1.176968 1.894701 19 8 0 -1.685249 1.145193 -0.255484 20 8 0 -1.685249 -1.145193 -0.255484 21 6 0 -2.291568 0.000000 0.306885 22 1 0 -2.173288 0.000000 1.403046 23 1 0 -3.359248 0.000000 0.055540 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115693 1.1808393 1.0819688 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 676.8438574320 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_b3lyp_631gd_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= 0.01 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) = -500.584879851 A.U. after 7 cycles NFock= 7 Conv=0.33D-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 -0.000001245 0.000019146 -0.000007042 2 6 -0.000001181 -0.000019149 -0.000007007 3 6 0.000016990 -0.000002350 0.000005747 4 6 -0.000030655 0.000011922 0.000017375 5 6 -0.000030652 -0.000011904 0.000017372 6 6 0.000016995 0.000002309 0.000005747 7 1 0.000001128 -0.000000998 0.000002437 8 1 -0.000000267 -0.000001631 -0.000003791 9 1 -0.000000241 0.000001644 -0.000003778 10 1 -0.000007504 0.000012753 0.000006132 11 1 -0.000007503 -0.000012747 0.000006131 12 1 0.000001135 0.000001018 0.000002443 13 6 -0.000013971 0.000002365 -0.000002708 14 1 0.000000501 -0.000006611 -0.000005338 15 1 0.000012233 0.000001102 0.000004894 16 6 -0.000014001 -0.000002357 -0.000002712 17 1 0.000000505 0.000006606 -0.000005338 18 1 0.000012247 -0.000001102 0.000004899 19 8 0.000039973 0.000004726 -0.000044042 20 8 0.000039980 -0.000004759 -0.000044068 21 6 -0.000010616 0.000000013 0.000039588 22 1 -0.000018722 -0.000000005 0.000000209 23 1 -0.000005129 0.000000009 0.000012850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044068 RMS 0.000014782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019141 RMS 0.000006173 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= -5.22D-07 DEPred=-2.80D-07 R= 1.86D+00 Trust test= 1.86D+00 RLast= 7.28D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00368 0.00373 0.00649 0.01180 0.01646 Eigenvalues --- 0.01863 0.02052 0.02936 0.03149 0.03651 Eigenvalues --- 0.04204 0.04421 0.04541 0.04934 0.05089 Eigenvalues --- 0.05176 0.05215 0.05963 0.06598 0.07050 Eigenvalues --- 0.07649 0.07671 0.07763 0.07798 0.08214 Eigenvalues --- 0.08701 0.09437 0.09958 0.10289 0.10324 Eigenvalues --- 0.11911 0.12236 0.12302 0.15988 0.16037 Eigenvalues --- 0.16330 0.19037 0.21779 0.23786 0.24336 Eigenvalues --- 0.25056 0.25596 0.27464 0.28025 0.29790 Eigenvalues --- 0.31453 0.33448 0.33978 0.34253 0.34292 Eigenvalues --- 0.34295 0.34299 0.34311 0.34348 0.34349 Eigenvalues --- 0.35170 0.35174 0.35338 0.38069 0.39191 Eigenvalues --- 0.41903 0.42861 0.51692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.43532365D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.63219 -1.71938 0.10406 -0.01687 Iteration 1 RMS(Cart)= 0.00128895 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53141 -0.00001 0.00007 -0.00006 0.00001 2.53141 R2 2.86193 0.00001 -0.00021 0.00016 -0.00005 2.86188 R3 2.05392 0.00000 -0.00001 0.00001 0.00000 2.05393 R4 2.86193 0.00001 -0.00021 0.00016 -0.00005 2.86188 R5 2.05392 0.00000 -0.00001 0.00001 0.00000 2.05393 R6 2.93148 -0.00002 0.00001 -0.00001 0.00000 2.93148 R7 2.06747 0.00000 0.00000 -0.00001 -0.00001 2.06746 R8 2.93690 0.00000 0.00021 -0.00011 0.00010 2.93701 R9 2.93798 0.00001 0.00002 0.00008 0.00010 2.93808 R10 2.06800 0.00000 -0.00006 0.00001 -0.00005 2.06795 R11 2.69838 0.00001 0.00022 0.00001 0.00023 2.69861 R12 2.93148 -0.00002 0.00001 -0.00001 0.00000 2.93148 R13 2.06800 0.00000 -0.00006 0.00001 -0.00005 2.06795 R14 2.69838 0.00001 0.00022 0.00001 0.00023 2.69861 R15 2.06747 0.00000 0.00000 -0.00001 -0.00001 2.06746 R16 2.93690 0.00000 0.00021 -0.00011 0.00010 2.93701 R17 2.06838 0.00000 0.00002 -0.00002 0.00000 2.06838 R18 2.06888 0.00001 -0.00003 0.00005 0.00001 2.06890 R19 2.93752 0.00000 -0.00008 0.00005 -0.00003 2.93749 R20 2.06838 0.00000 0.00002 -0.00002 0.00000 2.06838 R21 2.06888 0.00001 -0.00003 0.00005 0.00001 2.06890 R22 2.66937 0.00000 0.00002 -0.00001 0.00001 2.66938 R23 2.66937 0.00000 0.00002 -0.00001 0.00001 2.66938 R24 2.08347 0.00000 0.00000 -0.00002 -0.00002 2.08345 R25 2.07278 -0.00001 -0.00013 -0.00001 -0.00013 2.07264 A1 1.99682 0.00000 0.00004 -0.00003 0.00001 1.99684 A2 2.16227 0.00000 0.00002 -0.00004 -0.00002 2.16225 A3 2.12399 0.00000 -0.00007 0.00008 0.00001 2.12400 A4 1.99682 0.00000 0.00004 -0.00003 0.00001 1.99684 A5 2.16227 0.00000 0.00002 -0.00004 -0.00002 2.16225 A6 2.12399 0.00000 -0.00007 0.00008 0.00001 2.12400 A7 1.85637 -0.00001 -0.00004 -0.00008 -0.00012 1.85625 A8 1.96770 0.00000 0.00009 -0.00002 0.00007 1.96777 A9 1.88615 0.00000 -0.00015 0.00001 -0.00014 1.88601 A10 1.91861 0.00000 -0.00002 -0.00001 -0.00002 1.91859 A11 1.89957 0.00001 0.00012 0.00015 0.00028 1.89984 A12 1.93277 0.00000 0.00000 -0.00005 -0.00005 1.93272 A13 1.91145 0.00000 0.00002 -0.00003 -0.00001 1.91144 A14 1.91051 -0.00001 -0.00011 -0.00008 -0.00018 1.91032 A15 1.98763 0.00000 0.00050 0.00013 0.00063 1.98826 A16 1.95284 0.00001 0.00005 0.00009 0.00014 1.95298 A17 1.83134 0.00000 -0.00009 -0.00009 -0.00018 1.83116 A18 1.86968 0.00000 -0.00037 -0.00002 -0.00039 1.86928 A19 1.91145 0.00000 0.00002 -0.00003 -0.00001 1.91144 A20 1.95284 0.00001 0.00005 0.00009 0.00014 1.95298 A21 1.83134 0.00000 -0.00009 -0.00009 -0.00018 1.83116 A22 1.91051 -0.00001 -0.00011 -0.00008 -0.00018 1.91032 A23 1.98763 0.00000 0.00050 0.00013 0.00063 1.98826 A24 1.86968 0.00000 -0.00037 -0.00002 -0.00039 1.86928 A25 1.85637 -0.00001 -0.00004 -0.00008 -0.00012 1.85625 A26 1.96770 0.00000 0.00009 -0.00002 0.00007 1.96777 A27 1.88615 0.00000 -0.00015 0.00001 -0.00014 1.88601 A28 1.91861 0.00000 -0.00002 -0.00001 -0.00002 1.91859 A29 1.89957 0.00001 0.00012 0.00015 0.00028 1.89984 A30 1.93277 0.00000 0.00000 -0.00005 -0.00005 1.93272 A31 1.90216 -0.00001 0.00001 -0.00010 -0.00009 1.90208 A32 1.90242 0.00000 0.00007 -0.00003 0.00004 1.90246 A33 1.91088 0.00000 0.00001 -0.00001 0.00000 1.91088 A34 1.86652 0.00000 -0.00008 0.00003 -0.00005 1.86647 A35 1.93625 0.00001 -0.00018 0.00019 0.00000 1.93625 A36 1.94455 0.00000 0.00017 -0.00008 0.00009 1.94465 A37 1.91088 0.00000 0.00001 -0.00001 0.00000 1.91088 A38 1.90216 -0.00001 0.00001 -0.00010 -0.00009 1.90208 A39 1.90242 0.00000 0.00007 -0.00003 0.00004 1.90246 A40 1.93625 0.00001 -0.00018 0.00019 0.00000 1.93625 A41 1.94455 0.00000 0.00017 -0.00008 0.00009 1.94465 A42 1.86652 0.00000 -0.00008 0.00003 -0.00005 1.86647 A43 1.90466 0.00000 -0.00062 0.00002 -0.00061 1.90405 A44 1.90466 0.00000 -0.00062 0.00002 -0.00061 1.90405 A45 1.89075 0.00000 -0.00023 -0.00023 -0.00046 1.89029 A46 1.92812 0.00000 0.00031 -0.00013 0.00019 1.92831 A47 1.90348 0.00000 -0.00020 0.00020 0.00000 1.90348 A48 1.92812 0.00000 0.00032 -0.00013 0.00019 1.92831 A49 1.90348 0.00000 -0.00020 0.00020 0.00000 1.90348 A50 1.90949 0.00000 -0.00001 0.00008 0.00008 1.90957 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12610 0.00000 0.00042 -0.00042 0.00000 -3.12610 D3 3.12610 0.00000 -0.00042 0.00042 0.00000 3.12610 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.02905 -0.00001 0.00002 -0.00011 -0.00009 -1.02915 D6 -3.13298 0.00000 0.00002 -0.00004 -0.00002 -3.13301 D7 1.00822 0.00000 0.00007 0.00003 0.00010 1.00832 D8 2.12766 0.00000 0.00043 -0.00052 -0.00009 2.12756 D9 0.02373 0.00000 0.00042 -0.00045 -0.00003 0.02370 D10 -2.11825 0.00000 0.00047 -0.00038 0.00010 -2.11816 D11 1.02905 0.00001 -0.00002 0.00011 0.00009 1.02915 D12 3.13298 0.00000 -0.00002 0.00004 0.00002 3.13301 D13 -1.00822 0.00000 -0.00007 -0.00003 -0.00010 -1.00832 D14 -2.12766 0.00000 -0.00043 0.00052 0.00009 -2.12756 D15 -0.02373 0.00000 -0.00042 0.00045 0.00003 -0.02370 D16 2.11825 0.00000 -0.00047 0.00038 -0.00010 2.11816 D17 -0.97516 0.00000 0.00004 -0.00011 -0.00007 -0.97523 D18 1.17178 0.00000 0.00004 -0.00006 -0.00002 1.17176 D19 -3.01929 0.00000 -0.00018 -0.00006 -0.00023 -3.01952 D20 -3.11045 0.00000 -0.00004 -0.00003 -0.00006 -3.11051 D21 -0.96351 0.00000 -0.00003 0.00002 -0.00001 -0.96352 D22 1.12861 0.00000 -0.00025 0.00002 -0.00023 1.12838 D23 1.05312 0.00000 -0.00010 -0.00006 -0.00016 1.05296 D24 -3.08312 0.00000 -0.00010 -0.00001 -0.00011 -3.08323 D25 -0.99101 0.00000 -0.00031 -0.00001 -0.00032 -0.99133 D26 0.95631 0.00000 0.00004 0.00004 0.00008 0.95639 D27 -1.16441 -0.00001 0.00025 -0.00012 0.00013 -1.16428 D28 3.08743 -0.00001 0.00030 -0.00008 0.00022 3.08765 D29 -1.05276 0.00000 0.00010 0.00005 0.00015 -1.05261 D30 3.10969 0.00000 0.00031 -0.00011 0.00020 3.10989 D31 1.07835 0.00000 0.00036 -0.00007 0.00029 1.07864 D32 3.11947 0.00000 0.00005 -0.00001 0.00004 3.11951 D33 0.99874 0.00000 0.00026 -0.00017 0.00009 0.99883 D34 -1.03260 0.00000 0.00031 -0.00013 0.00018 -1.03242 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.12165 0.00000 -0.00009 -0.00005 -0.00014 2.12151 D37 -2.14011 0.00000 -0.00055 -0.00009 -0.00064 -2.14075 D38 -2.12166 0.00000 0.00009 0.00005 0.00015 -2.12151 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.02142 0.00000 -0.00046 -0.00003 -0.00049 2.02093 D41 2.14011 0.00000 0.00056 0.00009 0.00064 2.14075 D42 -2.02142 0.00000 0.00047 0.00003 0.00050 -2.02092 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.89241 -0.00001 -0.00234 -0.00060 -0.00294 1.88948 D45 -0.19760 -0.00001 -0.00259 -0.00057 -0.00316 -0.20075 D46 -2.27576 -0.00002 -0.00242 -0.00063 -0.00305 -2.27881 D47 0.97516 0.00000 -0.00004 0.00011 0.00006 0.97523 D48 3.11045 0.00000 0.00003 0.00003 0.00006 3.11051 D49 -1.05312 0.00000 0.00010 0.00006 0.00015 -1.05296 D50 -1.17178 0.00000 -0.00004 0.00006 0.00001 -1.17176 D51 0.96351 0.00000 0.00003 -0.00002 0.00001 0.96352 D52 3.08312 0.00000 0.00009 0.00001 0.00010 3.08323 D53 3.01929 0.00000 0.00017 0.00006 0.00023 3.01952 D54 -1.12861 0.00000 0.00025 -0.00002 0.00023 -1.12838 D55 0.99101 0.00000 0.00031 0.00001 0.00032 0.99133 D56 0.19760 0.00001 0.00258 0.00057 0.00315 0.20075 D57 -1.89241 0.00001 0.00234 0.00060 0.00293 -1.88948 D58 2.27576 0.00002 0.00242 0.00063 0.00304 2.27881 D59 1.16441 0.00001 -0.00025 0.00012 -0.00013 1.16428 D60 -3.08743 0.00001 -0.00030 0.00008 -0.00022 -3.08765 D61 -0.95631 0.00000 -0.00004 -0.00004 -0.00008 -0.95639 D62 -3.10969 0.00000 -0.00031 0.00011 -0.00020 -3.10989 D63 -1.07835 0.00000 -0.00036 0.00007 -0.00029 -1.07864 D64 1.05276 0.00000 -0.00010 -0.00005 -0.00015 1.05261 D65 -0.99874 0.00000 -0.00026 0.00017 -0.00009 -0.99883 D66 1.03260 0.00000 -0.00031 0.00013 -0.00018 1.03242 D67 -3.11947 0.00000 -0.00005 0.00001 -0.00004 -3.11951 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10006 0.00000 -0.00010 -0.00001 -0.00011 2.09995 D70 -2.10568 0.00000 -0.00020 0.00009 -0.00011 -2.10579 D71 -2.10006 0.00000 0.00010 0.00001 0.00011 -2.09995 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07745 0.00000 -0.00011 0.00010 0.00000 2.07745 D74 2.10568 0.00000 0.00020 -0.00009 0.00011 2.10579 D75 -2.07745 0.00000 0.00011 -0.00010 0.00000 -2.07745 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.32997 -0.00002 -0.00437 -0.00093 -0.00531 -0.33527 D78 1.78420 -0.00002 -0.00394 -0.00131 -0.00525 1.77895 D79 -2.39970 -0.00002 -0.00388 -0.00116 -0.00504 -2.40473 D80 0.32997 0.00002 0.00437 0.00093 0.00531 0.33527 D81 -1.78420 0.00002 0.00394 0.00131 0.00525 -1.77895 D82 2.39970 0.00002 0.00388 0.00116 0.00504 2.40474 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.010429 0.001800 NO RMS Displacement 0.001290 0.001200 NO Predicted change in Energy=-3.958549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015543 -0.669831 -0.726833 2 6 0 -2.015554 0.669736 -0.726891 3 6 0 -0.820131 1.295645 -0.039340 4 6 0 0.435508 0.777351 -0.788469 5 6 0 0.435521 -0.777413 -0.788402 6 6 0 -0.820110 -1.295662 -0.039228 7 1 0 -0.843373 2.389200 -0.062744 8 1 0 -2.804555 1.275723 -1.164600 9 1 0 -2.804534 -1.275869 -1.164490 10 1 0 0.448475 1.185429 -1.803764 11 1 0 0.448496 -1.185579 -1.803661 12 1 0 -0.843334 -2.389219 -0.062537 13 6 0 -0.780714 -0.777172 1.425402 14 1 0 -1.648966 -1.168316 1.964999 15 1 0 0.109726 -1.176973 1.921277 16 6 0 -0.780726 0.777282 1.425335 17 1 0 -1.648985 1.168459 1.964898 18 1 0 0.109707 1.177141 1.921175 19 8 0 1.670216 -1.145000 -0.172188 20 8 0 1.670198 1.145013 -0.172289 21 6 0 2.252162 0.000037 0.415684 22 1 0 2.087361 0.000084 1.505812 23 1 0 3.329483 0.000037 0.209913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339567 0.000000 3 C 2.400990 1.514439 0.000000 4 C 2.847067 2.454197 1.551274 0.000000 5 C 2.454197 2.847067 2.536794 1.554764 0.000000 6 C 1.514439 2.400990 2.591307 2.536794 1.551274 7 H 3.342554 2.184412 1.094052 2.181804 3.491358 8 H 2.144611 1.086891 2.281347 3.299675 3.854216 9 H 1.086891 2.144611 3.437514 3.854215 3.299675 10 H 3.266980 2.738072 2.175936 1.094312 2.209949 11 H 2.738073 3.266981 3.298289 2.209949 1.094312 12 H 2.184412 3.342554 3.685010 3.491358 2.181804 13 C 2.483635 2.872409 2.538423 2.965968 2.525897 14 H 2.762033 3.280105 3.282598 3.963867 3.475501 15 H 3.433140 3.865222 3.289756 3.356820 2.758287 16 C 2.872409 2.483635 1.554196 2.525897 2.965967 17 H 3.280105 2.762033 2.172590 3.475501 3.963867 18 H 3.865222 3.433140 2.173077 2.758288 3.356820 19 O 3.757425 4.145584 3.489445 2.366377 1.428045 20 O 4.145584 3.757425 2.498420 1.428045 2.366377 21 C 4.468487 4.468487 3.365209 2.313965 2.313965 22 H 4.718825 4.718825 3.538288 2.931977 2.931977 23 H 5.467680 5.467680 4.354311 3.158492 3.158492 6 7 8 9 10 6 C 0.000000 7 H 3.685010 0.000000 8 H 3.437514 2.510011 0.000000 9 H 2.281347 4.300317 2.551591 0.000000 10 H 3.298288 2.479735 3.316457 4.129010 0.000000 11 H 2.175937 4.180760 4.129012 3.316458 2.371008 12 H 1.094052 4.778418 4.300317 2.510011 4.180759 13 C 1.554196 3.499201 3.875360 3.324468 3.973691 14 H 2.172590 4.173325 4.135589 3.337754 4.913548 15 H 2.173077 4.190743 4.902182 4.245544 4.423983 16 C 2.538423 2.194671 3.324468 3.875360 3.479167 17 H 3.282598 2.500110 3.337754 4.135589 4.313055 18 H 3.289756 2.512644 4.245544 4.902182 3.740321 19 O 2.498420 4.338280 5.183469 4.585322 3.096061 20 O 3.489446 2.806784 4.585322 5.183469 2.038615 21 C 3.365210 3.939458 5.449317 5.449317 3.095867 22 H 3.538290 4.093585 5.717446 5.717447 3.878696 23 H 4.354311 4.816136 6.414287 6.414287 3.709482 11 12 13 14 15 11 H 0.000000 12 H 2.479735 0.000000 13 C 3.479167 2.194671 0.000000 14 H 4.313055 2.500110 1.094541 0.000000 15 H 3.740321 2.512644 1.094814 1.759257 0.000000 16 C 3.973691 3.499201 1.554454 2.197824 2.204082 17 H 4.913548 4.173325 2.197824 2.336775 2.931897 18 H 4.423983 4.190743 2.204082 2.931897 2.354115 19 O 2.038615 2.806784 2.948669 3.947795 2.611273 20 O 3.096060 4.338281 3.500626 4.575625 3.494240 21 C 3.095866 3.939459 3.289669 4.357089 2.870922 22 H 3.878696 4.093588 2.972616 3.941593 2.338614 23 H 3.709481 4.816137 4.356052 5.406508 3.831573 16 17 18 19 20 16 C 0.000000 17 H 1.094541 0.000000 18 H 1.094814 1.759257 0.000000 19 O 3.500624 4.575623 3.494238 0.000000 20 O 2.948671 3.947796 2.611275 2.290013 0.000000 21 C 3.289668 4.357089 2.870921 1.412574 1.412574 22 H 2.972615 3.941591 2.338612 2.073864 2.073864 23 H 4.356051 5.406508 3.831573 2.051896 2.051896 21 22 23 21 C 0.000000 22 H 1.102514 0.000000 23 H 1.096796 1.795055 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 2.018297 0.669782 -0.669909 2 6 0 2.018297 -0.669785 -0.669907 3 6 0 0.797466 -1.295654 -0.028512 4 6 0 -0.428624 -0.777383 -0.825100 5 6 0 -0.428623 0.777381 -0.825101 6 6 0 0.797467 1.295653 -0.028516 7 1 0 0.821574 -2.389209 -0.050962 8 1 0 2.823441 -1.275798 -1.077119 9 1 0 2.823442 1.275794 -1.077122 10 1 0 -0.402787 -1.185506 -1.840130 11 1 0 -0.402788 1.185502 -1.840133 12 1 0 0.821576 2.389209 -0.050968 13 6 0 0.702126 0.777229 1.433562 14 1 0 1.549128 1.168390 2.005927 15 1 0 -0.206609 1.177060 1.895030 16 6 0 0.702126 -0.777225 1.433564 17 1 0 1.549127 -1.168385 2.005930 18 1 0 -0.206610 -1.177055 1.895033 19 8 0 -1.685961 1.145006 -0.256536 20 8 0 -1.685962 -1.145007 -0.256535 21 6 0 -2.289958 0.000000 0.308719 22 1 0 -2.166935 0.000001 1.404348 23 1 0 -3.358628 0.000001 0.061930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112760 1.1809073 1.0821633 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 676.8504813860 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_b3lyp_631gd_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000088 0.000000 Ang= 0.01 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) = -500.584880304 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 -0.000014169 0.000018910 -0.000016374 2 6 -0.000014046 -0.000018873 -0.000016297 3 6 0.000037082 -0.000000441 0.000045745 4 6 0.000013730 0.000023323 -0.000001758 5 6 0.000013737 -0.000023322 -0.000001746 6 6 0.000037127 0.000000428 0.000045829 7 1 -0.000004523 0.000001277 0.000000053 8 1 0.000000812 -0.000001265 -0.000004820 9 1 0.000000835 0.000001250 -0.000004809 10 1 -0.000004129 0.000004153 -0.000000049 11 1 -0.000004140 -0.000004168 -0.000000043 12 1 -0.000004518 -0.000001271 0.000000047 13 6 -0.000010157 -0.000012311 -0.000021520 14 1 0.000002081 -0.000003401 -0.000003041 15 1 0.000008532 0.000003972 0.000005269 16 6 -0.000010152 0.000012318 -0.000021450 17 1 0.000002087 0.000003391 -0.000003056 18 1 0.000008533 -0.000003976 0.000005252 19 8 -0.000013242 0.000002909 -0.000008623 20 8 -0.000013249 -0.000002929 -0.000008556 21 6 -0.000028830 0.000000038 0.000012370 22 1 0.000003103 0.000000003 0.000004278 23 1 -0.000006504 -0.000000012 -0.000006701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045829 RMS 0.000014017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028347 RMS 0.000006576 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= -4.53D-07 DEPred=-3.96D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.49D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00344 0.00373 0.00649 0.01186 0.01647 Eigenvalues --- 0.01863 0.02029 0.02958 0.03149 0.03651 Eigenvalues --- 0.04203 0.04421 0.04555 0.04934 0.05064 Eigenvalues --- 0.05187 0.05215 0.05914 0.06599 0.07095 Eigenvalues --- 0.07636 0.07649 0.07763 0.07796 0.08209 Eigenvalues --- 0.08742 0.09412 0.09944 0.10172 0.10284 Eigenvalues --- 0.11908 0.12300 0.12407 0.15988 0.16035 Eigenvalues --- 0.16333 0.19035 0.22147 0.23702 0.24336 Eigenvalues --- 0.25082 0.25596 0.27566 0.28025 0.29439 Eigenvalues --- 0.31157 0.33443 0.33970 0.34253 0.34292 Eigenvalues --- 0.34296 0.34302 0.34311 0.34348 0.34351 Eigenvalues --- 0.34836 0.35174 0.35179 0.38058 0.39155 Eigenvalues --- 0.42267 0.42851 0.51733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.39763968D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09327 -0.07900 -0.17589 0.11591 0.04571 Iteration 1 RMS(Cart)= 0.00010862 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53141 -0.00001 -0.00001 0.00000 -0.00002 2.53140 R2 2.86188 0.00002 0.00001 0.00007 0.00008 2.86196 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.86188 0.00002 0.00001 0.00007 0.00008 2.86196 R5 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R6 2.93148 -0.00002 -0.00005 0.00003 -0.00002 2.93146 R7 2.06746 0.00000 0.00000 0.00000 0.00000 2.06746 R8 2.93701 -0.00002 -0.00001 -0.00007 -0.00008 2.93693 R9 2.93808 0.00002 0.00004 0.00006 0.00010 2.93818 R10 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 R11 2.69861 -0.00003 0.00000 -0.00006 -0.00006 2.69856 R12 2.93148 -0.00002 -0.00005 0.00003 -0.00002 2.93146 R13 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 R14 2.69861 -0.00003 0.00000 -0.00006 -0.00006 2.69856 R15 2.06746 0.00000 0.00000 0.00000 0.00000 2.06746 R16 2.93701 -0.00002 -0.00001 -0.00007 -0.00008 2.93693 R17 2.06838 0.00000 0.00000 -0.00001 -0.00001 2.06838 R18 2.06890 0.00001 0.00003 -0.00001 0.00002 2.06892 R19 2.93749 0.00001 -0.00001 0.00002 0.00001 2.93750 R20 2.06838 0.00000 0.00000 -0.00001 -0.00001 2.06838 R21 2.06890 0.00001 0.00003 -0.00001 0.00002 2.06892 R22 2.66938 -0.00001 0.00000 -0.00001 -0.00001 2.66937 R23 2.66938 -0.00001 0.00000 -0.00001 -0.00001 2.66937 R24 2.08345 0.00000 0.00001 -0.00001 0.00000 2.08345 R25 2.07264 0.00000 0.00000 -0.00002 -0.00002 2.07262 A1 1.99684 0.00000 0.00001 -0.00001 -0.00001 1.99683 A2 2.16225 0.00000 -0.00001 0.00000 -0.00001 2.16223 A3 2.12400 0.00000 0.00000 0.00002 0.00002 2.12402 A4 1.99684 0.00000 0.00001 -0.00001 -0.00001 1.99683 A5 2.16225 0.00000 -0.00001 0.00000 -0.00001 2.16224 A6 2.12400 0.00000 0.00000 0.00002 0.00002 2.12402 A7 1.85625 -0.00001 -0.00009 -0.00002 -0.00011 1.85614 A8 1.96777 0.00000 0.00001 -0.00005 -0.00003 1.96773 A9 1.88601 0.00000 0.00004 0.00000 0.00004 1.88604 A10 1.91859 0.00000 0.00001 0.00002 0.00003 1.91861 A11 1.89984 0.00000 0.00003 0.00005 0.00008 1.89993 A12 1.93272 0.00000 0.00000 0.00000 0.00000 1.93271 A13 1.91144 0.00000 0.00000 -0.00002 -0.00001 1.91143 A14 1.91032 0.00000 -0.00007 0.00005 -0.00002 1.91031 A15 1.98826 -0.00001 -0.00001 0.00000 -0.00001 1.98824 A16 1.95298 0.00000 0.00004 0.00001 0.00005 1.95303 A17 1.83116 0.00000 -0.00001 0.00000 -0.00001 1.83115 A18 1.86928 0.00000 0.00005 -0.00005 0.00001 1.86929 A19 1.91144 0.00000 0.00000 -0.00002 -0.00001 1.91143 A20 1.95298 0.00000 0.00004 0.00001 0.00005 1.95303 A21 1.83116 0.00000 -0.00001 0.00000 -0.00001 1.83115 A22 1.91032 0.00000 -0.00007 0.00005 -0.00002 1.91031 A23 1.98826 -0.00001 -0.00001 0.00000 -0.00001 1.98824 A24 1.86928 0.00000 0.00005 -0.00005 0.00001 1.86929 A25 1.85625 -0.00001 -0.00009 -0.00002 -0.00011 1.85614 A26 1.96777 0.00000 0.00001 -0.00005 -0.00003 1.96773 A27 1.88601 0.00000 0.00004 0.00000 0.00004 1.88604 A28 1.91859 0.00000 0.00001 0.00002 0.00003 1.91861 A29 1.89984 0.00000 0.00003 0.00005 0.00008 1.89993 A30 1.93272 0.00000 0.00000 0.00000 0.00000 1.93271 A31 1.90208 0.00000 -0.00001 0.00000 -0.00001 1.90206 A32 1.90246 0.00000 0.00000 0.00002 0.00002 1.90248 A33 1.91088 0.00000 0.00001 0.00000 0.00001 1.91089 A34 1.86647 0.00000 0.00003 -0.00003 0.00000 1.86647 A35 1.93625 0.00000 0.00006 -0.00001 0.00005 1.93630 A36 1.94465 -0.00001 -0.00007 0.00001 -0.00007 1.94458 A37 1.91088 0.00000 0.00001 0.00000 0.00001 1.91089 A38 1.90208 0.00000 -0.00001 0.00000 -0.00001 1.90206 A39 1.90246 0.00000 0.00000 0.00002 0.00002 1.90248 A40 1.93625 0.00000 0.00006 -0.00001 0.00005 1.93630 A41 1.94465 -0.00001 -0.00007 0.00001 -0.00007 1.94458 A42 1.86647 0.00000 0.00003 -0.00003 0.00000 1.86647 A43 1.90405 -0.00001 -0.00003 -0.00004 -0.00007 1.90399 A44 1.90405 -0.00001 -0.00003 -0.00004 -0.00007 1.90399 A45 1.89029 0.00001 -0.00001 0.00002 0.00001 1.89030 A46 1.92831 0.00000 0.00002 0.00005 0.00007 1.92838 A47 1.90348 -0.00001 -0.00003 -0.00006 -0.00009 1.90339 A48 1.92831 0.00000 0.00002 0.00005 0.00007 1.92838 A49 1.90348 -0.00001 -0.00003 -0.00006 -0.00009 1.90339 A50 1.90957 0.00000 0.00003 -0.00002 0.00002 1.90958 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12610 0.00000 -0.00001 -0.00013 -0.00014 -3.12624 D3 3.12610 0.00000 0.00001 0.00013 0.00014 3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.02915 -0.00001 -0.00005 -0.00004 -0.00010 -1.02924 D6 -3.13301 0.00000 -0.00001 -0.00003 -0.00004 -3.13305 D7 1.00832 0.00000 -0.00004 0.00000 -0.00004 1.00828 D8 2.12756 -0.00001 -0.00006 -0.00017 -0.00024 2.12733 D9 0.02370 0.00000 -0.00002 -0.00015 -0.00018 0.02352 D10 -2.11816 0.00000 -0.00005 -0.00012 -0.00018 -2.11833 D11 1.02915 0.00001 0.00005 0.00004 0.00010 1.02924 D12 3.13301 0.00000 0.00001 0.00003 0.00004 3.13305 D13 -1.00832 0.00000 0.00004 0.00000 0.00004 -1.00828 D14 -2.12756 0.00001 0.00006 0.00017 0.00024 -2.12733 D15 -0.02370 0.00000 0.00002 0.00015 0.00018 -0.02352 D16 2.11816 0.00000 0.00005 0.00012 0.00018 2.11833 D17 -0.97523 -0.00001 -0.00004 -0.00004 -0.00008 -0.97531 D18 1.17176 0.00000 -0.00004 0.00000 -0.00004 1.17172 D19 -3.01952 0.00000 -0.00002 -0.00003 -0.00005 -3.01957 D20 -3.11051 0.00000 -0.00001 0.00002 0.00001 -3.11050 D21 -0.96352 0.00000 0.00000 0.00006 0.00005 -0.96347 D22 1.12838 0.00000 0.00001 0.00004 0.00004 1.12842 D23 1.05296 0.00000 -0.00003 -0.00002 -0.00006 1.05291 D24 -3.08323 0.00000 -0.00002 0.00001 -0.00001 -3.08324 D25 -0.99133 0.00000 -0.00001 -0.00001 -0.00002 -0.99135 D26 0.95639 0.00000 -0.00004 0.00001 -0.00002 0.95637 D27 -1.16428 0.00000 -0.00010 0.00002 -0.00008 -1.16436 D28 3.08765 -0.00001 -0.00012 0.00004 -0.00009 3.08756 D29 -1.05261 0.00000 0.00003 0.00001 0.00004 -1.05257 D30 3.10989 0.00000 -0.00004 0.00002 -0.00002 3.10988 D31 1.07864 0.00000 -0.00006 0.00004 -0.00002 1.07862 D32 3.11951 0.00000 0.00000 -0.00005 -0.00004 3.11946 D33 0.99883 0.00000 -0.00006 -0.00004 -0.00010 0.99873 D34 -1.03242 0.00000 -0.00008 -0.00002 -0.00011 -1.03253 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.12151 0.00000 -0.00006 0.00006 0.00000 2.12151 D37 -2.14075 0.00001 0.00002 0.00001 0.00003 -2.14072 D38 -2.12151 0.00000 0.00006 -0.00006 0.00000 -2.12151 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.02093 0.00001 0.00008 -0.00005 0.00003 2.02095 D41 2.14075 -0.00001 -0.00002 -0.00001 -0.00003 2.14072 D42 -2.02092 -0.00001 -0.00008 0.00005 -0.00003 -2.02095 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.88948 -0.00001 -0.00014 -0.00011 -0.00025 1.88923 D45 -0.20075 0.00000 -0.00013 -0.00009 -0.00022 -0.20097 D46 -2.27881 -0.00001 -0.00019 -0.00008 -0.00028 -2.27908 D47 0.97523 0.00001 0.00004 0.00004 0.00008 0.97531 D48 3.11051 0.00000 0.00001 -0.00002 -0.00001 3.11050 D49 -1.05296 0.00000 0.00003 0.00002 0.00006 -1.05291 D50 -1.17176 0.00000 0.00004 0.00000 0.00004 -1.17172 D51 0.96352 0.00000 0.00000 -0.00006 -0.00005 0.96347 D52 3.08323 0.00000 0.00002 -0.00001 0.00001 3.08324 D53 3.01952 0.00000 0.00002 0.00003 0.00005 3.01957 D54 -1.12838 0.00000 -0.00001 -0.00003 -0.00004 -1.12842 D55 0.99133 0.00000 0.00001 0.00001 0.00002 0.99135 D56 0.20075 0.00000 0.00013 0.00009 0.00022 0.20097 D57 -1.88948 0.00001 0.00014 0.00011 0.00025 -1.88923 D58 2.27881 0.00001 0.00019 0.00008 0.00028 2.27908 D59 1.16428 0.00000 0.00010 -0.00002 0.00008 1.16436 D60 -3.08765 0.00001 0.00012 -0.00004 0.00009 -3.08756 D61 -0.95639 0.00000 0.00004 -0.00001 0.00002 -0.95637 D62 -3.10989 0.00000 0.00004 -0.00002 0.00002 -3.10988 D63 -1.07864 0.00000 0.00006 -0.00004 0.00002 -1.07862 D64 1.05261 0.00000 -0.00003 -0.00001 -0.00004 1.05257 D65 -0.99883 0.00000 0.00006 0.00004 0.00010 -0.99873 D66 1.03242 0.00000 0.00008 0.00002 0.00011 1.03253 D67 -3.11951 0.00000 0.00000 0.00005 0.00004 -3.11946 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.09995 0.00000 0.00002 0.00000 0.00002 2.09997 D70 -2.10579 0.00000 0.00005 -0.00004 0.00001 -2.10578 D71 -2.09995 0.00000 -0.00002 0.00000 -0.00002 -2.09997 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07745 0.00000 0.00002 -0.00003 -0.00001 2.07744 D74 2.10579 0.00000 -0.00005 0.00004 -0.00001 2.10578 D75 -2.07745 0.00000 -0.00002 0.00003 0.00001 -2.07744 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33527 -0.00001 -0.00022 -0.00016 -0.00038 -0.33566 D78 1.77895 0.00000 -0.00019 -0.00005 -0.00024 1.77870 D79 -2.40473 0.00000 -0.00016 -0.00008 -0.00024 -2.40497 D80 0.33527 0.00001 0.00022 0.00016 0.00038 0.33566 D81 -1.77895 0.00000 0.00019 0.00005 0.00024 -1.77870 D82 2.40474 0.00000 0.00016 0.00008 0.00024 2.40497 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-1.724461D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5144 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5513 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5542 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5548 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0943 -DE/DX = 0.0 ! ! R11 R(4,20) 1.428 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5513 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0943 -DE/DX = 0.0 ! ! R14 R(5,19) 1.428 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,13) 1.5542 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0945 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5545 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0945 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0948 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4126 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4126 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1025 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4103 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.8876 -DE/DX = 0.0 ! ! A3 A(6,1,9) 121.696 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4103 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.8876 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.696 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.3553 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.7447 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.0602 -DE/DX = 0.0 ! ! A10 A(4,3,7) 109.927 -DE/DX = 0.0 ! ! A11 A(4,3,16) 108.853 -DE/DX = 0.0 ! ! A12 A(7,3,16) 110.7365 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.5175 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4535 -DE/DX = 0.0 ! ! A15 A(3,4,20) 113.9188 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.8976 -DE/DX = 0.0 ! ! A17 A(5,4,20) 104.9178 -DE/DX = 0.0 ! ! A18 A(10,4,20) 107.1021 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.5175 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.8976 -DE/DX = 0.0 ! ! A21 A(4,5,19) 104.9178 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4535 -DE/DX = 0.0 ! ! A23 A(6,5,19) 113.9187 -DE/DX = 0.0 ! ! A24 A(11,5,19) 107.1021 -DE/DX = 0.0 ! ! A25 A(1,6,5) 106.3554 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.7447 -DE/DX = 0.0 ! ! A27 A(1,6,13) 108.0602 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.927 -DE/DX = 0.0 ! ! A29 A(5,6,13) 108.853 -DE/DX = 0.0 ! ! A30 A(12,6,13) 110.7365 -DE/DX = 0.0 ! ! A31 A(6,13,14) 108.981 -DE/DX = 0.0 ! ! A32 A(6,13,15) 109.0031 -DE/DX = 0.0 ! ! A33 A(6,13,16) 109.4853 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.941 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.939 -DE/DX = 0.0 ! ! A36 A(15,13,16) 111.4201 -DE/DX = 0.0 ! ! A37 A(3,16,13) 109.4854 -DE/DX = 0.0 ! ! A38 A(3,16,17) 108.981 -DE/DX = 0.0 ! ! A39 A(3,16,18) 109.0031 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.939 -DE/DX = 0.0 ! ! A41 A(13,16,18) 111.4201 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.941 -DE/DX = 0.0 ! ! A43 A(5,19,21) 109.0943 -DE/DX = 0.0 ! ! A44 A(4,20,21) 109.0942 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3056 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4842 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0614 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4842 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0614 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.4101 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.1123 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 179.1123 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -58.9657 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5081 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) 57.7726 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 121.9004 -DE/DX = 0.0 ! ! D9 D(9,1,6,12) 1.358 -DE/DX = 0.0 ! ! D10 D(9,1,6,13) -121.3614 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 58.9657 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 179.5081 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -57.7726 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.9004 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -1.358 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 121.3614 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -55.8766 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 67.1371 -DE/DX = 0.0 ! ! D19 D(2,3,4,20) -173.0059 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -178.2193 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -55.2057 -DE/DX = 0.0 ! ! D22 D(7,3,4,20) 64.6514 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 60.3303 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -176.656 -DE/DX = 0.0 ! ! D25 D(16,3,4,20) -56.799 -DE/DX = 0.0 ! ! D26 D(2,3,16,13) 54.7973 -DE/DX = 0.0 ! ! D27 D(2,3,16,17) -66.7085 -DE/DX = 0.0 ! ! D28 D(2,3,16,18) 176.9093 -DE/DX = 0.0 ! ! D29 D(4,3,16,13) -60.3104 -DE/DX = 0.0 ! ! D30 D(4,3,16,17) 178.1838 -DE/DX = 0.0 ! ! D31 D(4,3,16,18) 61.8016 -DE/DX = 0.0 ! ! D32 D(7,3,16,13) 178.7345 -DE/DX = 0.0 ! ! D33 D(7,3,16,17) 57.2287 -DE/DX = 0.0 ! ! D34 D(7,3,16,18) -59.1535 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 121.5536 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -122.6559 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -121.5535 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D40 D(10,4,5,19) 115.7905 -DE/DX = 0.0 ! ! D41 D(20,4,5,6) 122.6561 -DE/DX = 0.0 ! ! D42 D(20,4,5,11) -115.7903 -DE/DX = 0.0 ! ! D43 D(20,4,5,19) 0.0001 -DE/DX = 0.0 ! ! D44 D(3,4,20,21) 108.2591 -DE/DX = 0.0 ! ! D45 D(5,4,20,21) -11.5023 -DE/DX = 0.0 ! ! D46 D(10,4,20,21) -130.5661 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 55.8765 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 178.2193 -DE/DX = 0.0 ! ! D49 D(4,5,6,13) -60.3304 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -67.1371 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 55.2056 -DE/DX = 0.0 ! ! D52 D(11,5,6,13) 176.656 -DE/DX = 0.0 ! ! D53 D(19,5,6,1) 173.0058 -DE/DX = 0.0 ! ! D54 D(19,5,6,12) -64.6514 -DE/DX = 0.0 ! ! D55 D(19,5,6,13) 56.7989 -DE/DX = 0.0 ! ! D56 D(4,5,19,21) 11.5022 -DE/DX = 0.0 ! ! D57 D(6,5,19,21) -108.2593 -DE/DX = 0.0 ! ! D58 D(11,5,19,21) 130.5659 -DE/DX = 0.0 ! ! D59 D(1,6,13,14) 66.7085 -DE/DX = 0.0 ! ! D60 D(1,6,13,15) -176.9093 -DE/DX = 0.0 ! ! D61 D(1,6,13,16) -54.7973 -DE/DX = 0.0 ! ! D62 D(5,6,13,14) -178.1838 -DE/DX = 0.0 ! ! D63 D(5,6,13,15) -61.8016 -DE/DX = 0.0 ! ! D64 D(5,6,13,16) 60.3104 -DE/DX = 0.0 ! ! D65 D(12,6,13,14) -57.2287 -DE/DX = 0.0 ! ! D66 D(12,6,13,15) 59.1535 -DE/DX = 0.0 ! ! D67 D(12,6,13,16) -178.7345 -DE/DX = 0.0 ! ! D68 D(6,13,16,3) 0.0 -DE/DX = 0.0 ! ! D69 D(6,13,16,17) 120.3181 -DE/DX = 0.0 ! ! D70 D(6,13,16,18) -120.653 -DE/DX = 0.0 ! ! D71 D(14,13,16,3) -120.3181 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0289 -DE/DX = 0.0 ! ! D74 D(15,13,16,3) 120.653 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.0289 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D77 D(5,19,21,20) -19.2097 -DE/DX = 0.0 ! ! D78 D(5,19,21,22) 101.9262 -DE/DX = 0.0 ! ! D79 D(5,19,21,23) -137.7811 -DE/DX = 0.0 ! ! D80 D(4,20,21,19) 19.2097 -DE/DX = 0.0 ! ! D81 D(4,20,21,22) -101.9262 -DE/DX = 0.0 ! ! D82 D(4,20,21,23) 137.7812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015543 -0.669831 -0.726833 2 6 0 -2.015554 0.669736 -0.726891 3 6 0 -0.820131 1.295645 -0.039340 4 6 0 0.435508 0.777351 -0.788469 5 6 0 0.435521 -0.777413 -0.788402 6 6 0 -0.820110 -1.295662 -0.039228 7 1 0 -0.843373 2.389200 -0.062744 8 1 0 -2.804555 1.275723 -1.164600 9 1 0 -2.804534 -1.275869 -1.164490 10 1 0 0.448475 1.185429 -1.803764 11 1 0 0.448496 -1.185579 -1.803661 12 1 0 -0.843334 -2.389219 -0.062537 13 6 0 -0.780714 -0.777172 1.425402 14 1 0 -1.648966 -1.168316 1.964999 15 1 0 0.109726 -1.176973 1.921277 16 6 0 -0.780726 0.777282 1.425335 17 1 0 -1.648985 1.168459 1.964898 18 1 0 0.109707 1.177141 1.921175 19 8 0 1.670216 -1.145000 -0.172188 20 8 0 1.670198 1.145013 -0.172289 21 6 0 2.252162 0.000037 0.415684 22 1 0 2.087361 0.000084 1.505812 23 1 0 3.329483 0.000037 0.209913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339567 0.000000 3 C 2.400990 1.514439 0.000000 4 C 2.847067 2.454197 1.551274 0.000000 5 C 2.454197 2.847067 2.536794 1.554764 0.000000 6 C 1.514439 2.400990 2.591307 2.536794 1.551274 7 H 3.342554 2.184412 1.094052 2.181804 3.491358 8 H 2.144611 1.086891 2.281347 3.299675 3.854216 9 H 1.086891 2.144611 3.437514 3.854215 3.299675 10 H 3.266980 2.738072 2.175936 1.094312 2.209949 11 H 2.738073 3.266981 3.298289 2.209949 1.094312 12 H 2.184412 3.342554 3.685010 3.491358 2.181804 13 C 2.483635 2.872409 2.538423 2.965968 2.525897 14 H 2.762033 3.280105 3.282598 3.963867 3.475501 15 H 3.433140 3.865222 3.289756 3.356820 2.758287 16 C 2.872409 2.483635 1.554196 2.525897 2.965967 17 H 3.280105 2.762033 2.172590 3.475501 3.963867 18 H 3.865222 3.433140 2.173077 2.758288 3.356820 19 O 3.757425 4.145584 3.489445 2.366377 1.428045 20 O 4.145584 3.757425 2.498420 1.428045 2.366377 21 C 4.468487 4.468487 3.365209 2.313965 2.313965 22 H 4.718825 4.718825 3.538288 2.931977 2.931977 23 H 5.467680 5.467680 4.354311 3.158492 3.158492 6 7 8 9 10 6 C 0.000000 7 H 3.685010 0.000000 8 H 3.437514 2.510011 0.000000 9 H 2.281347 4.300317 2.551591 0.000000 10 H 3.298288 2.479735 3.316457 4.129010 0.000000 11 H 2.175937 4.180760 4.129012 3.316458 2.371008 12 H 1.094052 4.778418 4.300317 2.510011 4.180759 13 C 1.554196 3.499201 3.875360 3.324468 3.973691 14 H 2.172590 4.173325 4.135589 3.337754 4.913548 15 H 2.173077 4.190743 4.902182 4.245544 4.423983 16 C 2.538423 2.194671 3.324468 3.875360 3.479167 17 H 3.282598 2.500110 3.337754 4.135589 4.313055 18 H 3.289756 2.512644 4.245544 4.902182 3.740321 19 O 2.498420 4.338280 5.183469 4.585322 3.096061 20 O 3.489446 2.806784 4.585322 5.183469 2.038615 21 C 3.365210 3.939458 5.449317 5.449317 3.095867 22 H 3.538290 4.093585 5.717446 5.717447 3.878696 23 H 4.354311 4.816136 6.414287 6.414287 3.709482 11 12 13 14 15 11 H 0.000000 12 H 2.479735 0.000000 13 C 3.479167 2.194671 0.000000 14 H 4.313055 2.500110 1.094541 0.000000 15 H 3.740321 2.512644 1.094814 1.759257 0.000000 16 C 3.973691 3.499201 1.554454 2.197824 2.204082 17 H 4.913548 4.173325 2.197824 2.336775 2.931897 18 H 4.423983 4.190743 2.204082 2.931897 2.354115 19 O 2.038615 2.806784 2.948669 3.947795 2.611273 20 O 3.096060 4.338281 3.500626 4.575625 3.494240 21 C 3.095866 3.939459 3.289669 4.357089 2.870922 22 H 3.878696 4.093588 2.972616 3.941593 2.338614 23 H 3.709481 4.816137 4.356052 5.406508 3.831573 16 17 18 19 20 16 C 0.000000 17 H 1.094541 0.000000 18 H 1.094814 1.759257 0.000000 19 O 3.500624 4.575623 3.494238 0.000000 20 O 2.948671 3.947796 2.611275 2.290013 0.000000 21 C 3.289668 4.357089 2.870921 1.412574 1.412574 22 H 2.972615 3.941591 2.338612 2.073864 2.073864 23 H 4.356051 5.406508 3.831573 2.051896 2.051896 21 22 23 21 C 0.000000 22 H 1.102514 0.000000 23 H 1.096796 1.795055 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 2.018297 0.669782 -0.669909 2 6 0 2.018297 -0.669785 -0.669907 3 6 0 0.797466 -1.295654 -0.028512 4 6 0 -0.428624 -0.777383 -0.825100 5 6 0 -0.428623 0.777381 -0.825101 6 6 0 0.797467 1.295653 -0.028516 7 1 0 0.821574 -2.389209 -0.050962 8 1 0 2.823441 -1.275798 -1.077119 9 1 0 2.823442 1.275794 -1.077122 10 1 0 -0.402787 -1.185506 -1.840130 11 1 0 -0.402788 1.185502 -1.840133 12 1 0 0.821576 2.389209 -0.050968 13 6 0 0.702126 0.777229 1.433562 14 1 0 1.549128 1.168390 2.005927 15 1 0 -0.206609 1.177060 1.895030 16 6 0 0.702126 -0.777225 1.433564 17 1 0 1.549127 -1.168385 2.005930 18 1 0 -0.206610 -1.177055 1.895033 19 8 0 -1.685961 1.145006 -0.256536 20 8 0 -1.685962 -1.145007 -0.256535 21 6 0 -2.289958 0.000000 0.308719 22 1 0 -2.166935 0.000001 1.404348 23 1 0 -3.358628 0.000001 0.061930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112760 1.1809073 1.0821633 ********************************************************************** 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 -19.15182 -10.27626 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19215 -10.19212 -10.18530 -10.18446 -10.18259 Alpha occ. eigenvalues -- -10.18240 -1.08211 -0.99182 -0.86267 -0.75235 Alpha occ. eigenvalues -- -0.74955 -0.74118 -0.64160 -0.61845 -0.59222 Alpha occ. eigenvalues -- -0.58781 -0.52793 -0.50959 -0.49770 -0.48524 Alpha occ. eigenvalues -- -0.44840 -0.43791 -0.43328 -0.40530 -0.40502 Alpha occ. eigenvalues -- -0.39499 -0.38606 -0.37601 -0.35193 -0.33600 Alpha occ. eigenvalues -- -0.32366 -0.30711 -0.29994 -0.26218 -0.26128 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10154 0.10907 0.13085 Alpha virt. eigenvalues -- 0.13591 0.14066 0.14498 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17329 0.17613 0.20199 0.20531 0.21063 Alpha virt. eigenvalues -- 0.22033 0.22372 0.22761 0.23992 0.24677 Alpha virt. eigenvalues -- 0.25522 0.28056 0.31701 0.34532 0.39849 Alpha virt. eigenvalues -- 0.42233 0.48770 0.50026 0.51629 0.53852 Alpha virt. eigenvalues -- 0.55200 0.55505 0.56423 0.59579 0.59595 Alpha virt. eigenvalues -- 0.61126 0.62249 0.63526 0.64067 0.66713 Alpha virt. eigenvalues -- 0.67520 0.67870 0.71089 0.71146 0.76823 Alpha virt. eigenvalues -- 0.78471 0.80790 0.81099 0.82512 0.83158 Alpha virt. eigenvalues -- 0.84533 0.84832 0.85260 0.86462 0.86755 Alpha virt. eigenvalues -- 0.88025 0.89907 0.91606 0.92079 0.93391 Alpha virt. eigenvalues -- 0.94093 0.94860 0.96369 1.02695 1.03195 Alpha virt. eigenvalues -- 1.08791 1.10645 1.11227 1.16022 1.17467 Alpha virt. eigenvalues -- 1.19816 1.21355 1.25609 1.30460 1.33023 Alpha virt. eigenvalues -- 1.37324 1.39215 1.48502 1.48896 1.53235 Alpha virt. eigenvalues -- 1.58346 1.60904 1.62640 1.63879 1.67134 Alpha virt. eigenvalues -- 1.69919 1.71228 1.74336 1.76607 1.77144 Alpha virt. eigenvalues -- 1.78112 1.83561 1.83721 1.87125 1.90587 Alpha virt. eigenvalues -- 1.92552 1.93271 1.99707 2.01113 2.01487 Alpha virt. eigenvalues -- 2.02185 2.05145 2.05684 2.07271 2.09666 Alpha virt. eigenvalues -- 2.12508 2.12971 2.18745 2.21055 2.21598 Alpha virt. eigenvalues -- 2.24414 2.26296 2.31055 2.36651 2.37326 Alpha virt. eigenvalues -- 2.39132 2.41215 2.44110 2.46298 2.46844 Alpha virt. eigenvalues -- 2.48834 2.54463 2.57275 2.62365 2.66995 Alpha virt. eigenvalues -- 2.67638 2.69541 2.70676 2.72703 2.77718 Alpha virt. eigenvalues -- 2.82124 2.82562 2.86898 2.89875 2.92688 Alpha virt. eigenvalues -- 2.99070 3.15567 4.01840 4.17454 4.21410 Alpha virt. eigenvalues -- 4.26814 4.27419 4.41462 4.42804 4.56019 Alpha virt. eigenvalues -- 4.56463 4.71276 5.03150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978379 0.654517 -0.051475 -0.017402 -0.033682 0.345816 2 C 0.654517 4.978380 0.345816 -0.033682 -0.017402 -0.051475 3 C -0.051475 0.345816 5.070674 0.347045 -0.048228 0.009561 4 C -0.017402 -0.033682 0.347045 4.895985 0.330847 -0.048228 5 C -0.033682 -0.017402 -0.048228 0.330847 4.895985 0.347045 6 C 0.345816 -0.051475 0.009561 -0.048228 0.347045 5.070674 7 H 0.006780 -0.035314 0.370085 -0.036975 0.005516 -0.000012 8 H -0.047067 0.366289 -0.041997 0.002221 0.000008 0.005508 9 H 0.366289 -0.047067 0.005508 0.000008 0.002221 -0.041997 10 H 0.001583 0.002426 -0.063380 0.375365 -0.036471 0.003268 11 H 0.002426 0.001583 0.003268 -0.036471 0.375365 -0.063380 12 H -0.035314 0.006780 -0.000012 0.005516 -0.036975 0.370085 13 C -0.025724 -0.033388 -0.039849 -0.024562 -0.025776 0.345629 14 H -0.004803 0.002123 0.001614 0.000200 0.004507 -0.030481 15 H 0.005136 0.000880 0.001504 0.002525 -0.009880 -0.033520 16 C -0.033388 -0.025724 0.345629 -0.025776 -0.024562 -0.039849 17 H 0.002123 -0.004803 -0.030481 0.004507 0.000200 0.001614 18 H 0.000880 0.005136 -0.033520 -0.009880 0.002525 0.001504 19 O 0.002473 0.000846 -0.001098 -0.032054 0.227083 -0.045137 20 O 0.000846 0.002473 -0.045137 0.227083 -0.032054 -0.001098 21 C -0.000127 -0.000127 0.001062 -0.057797 -0.057797 0.001062 22 H -0.000111 -0.000111 0.002685 0.001999 0.001999 0.002685 23 H 0.000015 0.000015 -0.000425 0.002841 0.002841 -0.000425 7 8 9 10 11 12 1 C 0.006780 -0.047067 0.366289 0.001583 0.002426 -0.035314 2 C -0.035314 0.366289 -0.047067 0.002426 0.001583 0.006780 3 C 0.370085 -0.041997 0.005508 -0.063380 0.003268 -0.000012 4 C -0.036975 0.002221 0.000008 0.375365 -0.036471 0.005516 5 C 0.005516 0.000008 0.002221 -0.036471 0.375365 -0.036975 6 C -0.000012 0.005508 -0.041997 0.003268 -0.063380 0.370085 7 H 0.610117 -0.005887 -0.000131 -0.004990 -0.000168 0.000000 8 H -0.005887 0.592977 -0.006582 0.000333 0.000010 -0.000131 9 H -0.000131 -0.006582 0.592977 0.000010 0.000333 -0.005887 10 H -0.004990 0.000333 0.000010 0.614960 -0.006022 -0.000168 11 H -0.000168 0.000010 0.000333 -0.006022 0.614960 -0.004990 12 H 0.000000 -0.000131 -0.005887 -0.000168 -0.004990 0.610117 13 C 0.005162 -0.000176 0.003486 0.000109 0.006115 -0.040577 14 H -0.000145 -0.000003 0.000494 0.000008 -0.000159 -0.002392 15 H -0.000134 0.000019 -0.000181 -0.000040 0.000254 -0.001201 16 C -0.040577 0.003486 -0.000176 0.006115 0.000109 0.005162 17 H -0.002392 0.000494 -0.000003 -0.000159 0.000008 -0.000145 18 H -0.001201 -0.000181 0.000019 0.000254 -0.000040 -0.000134 19 O -0.000074 0.000003 -0.000051 0.002699 -0.042475 0.000840 20 O 0.000840 -0.000051 0.000003 -0.042475 0.002699 -0.000074 21 C -0.000360 0.000001 0.000001 0.005702 0.005702 -0.000360 22 H 0.000073 0.000000 0.000000 -0.000609 -0.000609 0.000073 23 H -0.000002 0.000000 0.000000 0.000245 0.000245 -0.000002 13 14 15 16 17 18 1 C -0.025724 -0.004803 0.005136 -0.033388 0.002123 0.000880 2 C -0.033388 0.002123 0.000880 -0.025724 -0.004803 0.005136 3 C -0.039849 0.001614 0.001504 0.345629 -0.030481 -0.033520 4 C -0.024562 0.000200 0.002525 -0.025776 0.004507 -0.009880 5 C -0.025776 0.004507 -0.009880 -0.024562 0.000200 0.002525 6 C 0.345629 -0.030481 -0.033520 -0.039849 0.001614 0.001504 7 H 0.005162 -0.000145 -0.000134 -0.040577 -0.002392 -0.001201 8 H -0.000176 -0.000003 0.000019 0.003486 0.000494 -0.000181 9 H 0.003486 0.000494 -0.000181 -0.000176 -0.000003 0.000019 10 H 0.000109 0.000008 -0.000040 0.006115 -0.000159 0.000254 11 H 0.006115 -0.000159 0.000254 0.000109 0.000008 -0.000040 12 H -0.040577 -0.002392 -0.001201 0.005162 -0.000145 -0.000134 13 C 5.086295 0.368598 0.362098 0.357708 -0.030338 -0.032810 14 H 0.368598 0.591203 -0.035722 -0.030338 -0.010652 0.004163 15 H 0.362098 -0.035722 0.587335 -0.032810 0.004163 -0.009998 16 C 0.357708 -0.030338 -0.032810 5.086295 0.368598 0.362098 17 H -0.030338 -0.010652 0.004163 0.368598 0.591203 -0.035722 18 H -0.032810 0.004163 -0.009998 0.362098 -0.035722 0.587335 19 O -0.001618 0.000157 0.009445 0.000880 -0.000019 -0.000388 20 O 0.000880 -0.000019 -0.000387 -0.001618 0.000157 0.009445 21 C 0.000596 0.000016 -0.000482 0.000596 0.000016 -0.000482 22 H -0.001136 0.000022 0.000189 -0.001136 0.000022 0.000189 23 H 0.000148 -0.000002 0.000119 0.000148 -0.000002 0.000119 19 20 21 22 23 1 C 0.002473 0.000846 -0.000127 -0.000111 0.000015 2 C 0.000846 0.002473 -0.000127 -0.000111 0.000015 3 C -0.001098 -0.045137 0.001062 0.002685 -0.000425 4 C -0.032054 0.227083 -0.057797 0.001999 0.002841 5 C 0.227083 -0.032054 -0.057797 0.001999 0.002841 6 C -0.045137 -0.001098 0.001062 0.002685 -0.000425 7 H -0.000074 0.000840 -0.000360 0.000073 -0.000002 8 H 0.000003 -0.000051 0.000001 0.000000 0.000000 9 H -0.000051 0.000003 0.000001 0.000000 0.000000 10 H 0.002699 -0.042475 0.005702 -0.000609 0.000245 11 H -0.042475 0.002699 0.005702 -0.000609 0.000245 12 H 0.000840 -0.000074 -0.000360 0.000073 -0.000002 13 C -0.001618 0.000880 0.000596 -0.001136 0.000148 14 H 0.000157 -0.000019 0.000016 0.000022 -0.000002 15 H 0.009445 -0.000387 -0.000482 0.000189 0.000119 16 C 0.000880 -0.001618 0.000596 -0.001136 0.000148 17 H -0.000019 0.000157 0.000016 0.000022 -0.000002 18 H -0.000388 0.009445 -0.000482 0.000189 0.000119 19 O 8.257513 -0.048520 0.264168 -0.053443 -0.033556 20 O -0.048520 8.257513 0.264168 -0.053443 -0.033556 21 C 0.264168 0.264168 4.642195 0.352775 0.373251 22 H -0.053443 -0.053443 0.352775 0.701656 -0.073357 23 H -0.033556 -0.033556 0.373251 -0.073357 0.617480 Mulliken charges: 1 1 C -0.118172 2 C -0.118172 3 C -0.148849 4 C 0.126684 5 C 0.126684 6 C -0.148849 7 H 0.129789 8 H 0.130727 9 H 0.130727 10 H 0.141236 11 H 0.141236 12 H 0.129789 13 C -0.280871 14 H 0.141611 15 H 0.150688 16 C -0.280871 17 H 0.141611 18 H 0.150688 19 O -0.507676 20 O -0.507676 21 C 0.206221 22 H 0.119585 23 H 0.143859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012555 2 C 0.012555 3 C -0.019060 4 C 0.267920 5 C 0.267920 6 C -0.019060 13 C 0.011428 16 C 0.011428 19 O -0.507676 20 O -0.507676 21 C 0.469665 Electronic spatial extent (au): = 1323.8756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3955 Y= 0.0000 Z= 0.1100 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4604 YY= -66.6810 ZZ= -63.5006 XY= 0.0000 XZ= -2.2542 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4203 YY= -1.8003 ZZ= 1.3801 XY= 0.0000 XZ= -2.2542 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0436 YYY= 0.0000 ZZZ= -2.8488 XYY= 8.7969 XXY= 0.0000 XXZ= 1.6085 XZZ= -5.9698 YZZ= 0.0000 YYZ= -2.2159 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5896 YYYY= -446.1488 ZZZZ= -383.2754 XXXY= 0.0000 XXXZ= -18.3723 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7491 ZZZY= 0.0000 XXYY= -234.1661 XXZZ= -209.6005 YYZZ= -135.8048 XXYZ= 0.0000 YYXZ= -4.0980 ZZXY= 0.0000 N-N= 6.768504813860D+02 E-N=-2.518893810092D+03 KE= 4.960159685672D+02 1|1| IMPERIAL COLLEGE-CHWS-117|FOpt|RB3LYP|6-31G(d)|C9H12O2|SL8514|02- Mar-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||ex2 exo product b3lyp 6-31gd 2||0,1|C,-2.0155434479,-0.6698 310828,-0.7268327068|C,-2.0155543626,0.6697355708,-0.7268906161|C,-0.8 201306495,1.2956451848,-0.0393402895|C,0.4355082041,0.7773511025,-0.78 84693935|C,0.4355210302,-0.7774125072,-0.78840159|C,-0.8201098367,-1.2 956619795,-0.0392283045|H,-0.8433725579,2.3891996237,-0.0627436952|H,- 2.8045546776,1.2757226839,-1.1645998447|H,-2.804534133,-1.2758685955,- 1.1644895848|H,0.4484748624,1.1854289938,-1.8037641889|H,0.4484956717, -1.1855786375,-1.803660826|H,-0.8433342371,-2.3892188197,-0.0625370313 |C,-0.7807140151,-0.7771716225,1.4254020911|H,-1.6489661039,-1.1683158 308,1.9649991555|H,0.1097262117,-1.1769734221,1.9212766557|C,-0.780726 4872,0.7772821184,1.425334813|H,-1.6489848284,1.1684591056,1.964898120 2|H,0.109707219,1.1771411218,1.9211750289|O,1.6702160764,-1.1450001927 ,-0.1721878588|O,1.6701980251,1.1450128038,-0.1722894848|C,2.252161968 8,0.000036952,0.4156840854|H,2.0873610815,0.0000839049,1.5058117402|H, 3.3294829863,0.0000365244,0.2099127251||Version=EM64W-G09RevD.01|State =1-A|HF=-500.5848803|RMSD=7.204e-009|RMSF=1.402e-005|Dipole=-0.5502735 ,-0.0000034,0.0222686|Quadrupole=0.185503,-1.33851,1.153007,0.0000829, 1.6437912,0.0001253|PG=C01 [X(C9H12O2)]||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 6 minutes 19.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 14:29:14 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_b3lyp_631gd_2.chk" ------------------------------ ex2 exo product b3lyp 6-31gd 2 ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0155434479,-0.6698310828,-0.7268327068 C,0,-2.0155543626,0.6697355708,-0.7268906161 C,0,-0.8201306495,1.2956451848,-0.0393402895 C,0,0.4355082041,0.7773511025,-0.7884693935 C,0,0.4355210302,-0.7774125072,-0.78840159 C,0,-0.8201098367,-1.2956619795,-0.0392283045 H,0,-0.8433725579,2.3891996237,-0.0627436952 H,0,-2.8045546776,1.2757226839,-1.1645998447 H,0,-2.804534133,-1.2758685955,-1.1644895848 H,0,0.4484748624,1.1854289938,-1.8037641889 H,0,0.4484956717,-1.1855786375,-1.803660826 H,0,-0.8433342371,-2.3892188197,-0.0625370313 C,0,-0.7807140151,-0.7771716225,1.4254020911 H,0,-1.6489661039,-1.1683158308,1.9649991555 H,0,0.1097262117,-1.1769734221,1.9212766557 C,0,-0.7807264872,0.7772821184,1.425334813 H,0,-1.6489848284,1.1684591056,1.9648981202 H,0,0.109707219,1.1771411218,1.9211750289 O,0,1.6702160764,-1.1450001927,-0.1721878588 O,0,1.6701980251,1.1450128038,-0.1722894848 C,0,2.2521619688,0.000036952,0.4156840854 H,0,2.0873610815,0.0000839049,1.5058117402 H,0,3.3294829863,0.0000365244,0.2099127251 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5144 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5513 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5542 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5548 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0943 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.428 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5513 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0943 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.428 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.5542 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0945 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0948 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5545 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0945 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0948 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4126 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4126 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1025 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4103 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 123.8876 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 121.696 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4103 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.8876 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.696 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 106.3553 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 112.7447 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.0602 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 109.927 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 108.853 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 110.7365 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.5175 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.4535 calculate D2E/DX2 analytically ! ! A15 A(3,4,20) 113.9188 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.8976 calculate D2E/DX2 analytically ! ! A17 A(5,4,20) 104.9178 calculate D2E/DX2 analytically ! ! A18 A(10,4,20) 107.1021 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.5175 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.8976 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 104.9178 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.4535 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 113.9187 calculate D2E/DX2 analytically ! ! A24 A(11,5,19) 107.1021 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 106.3554 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.7447 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 108.0602 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.927 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 108.853 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 110.7365 calculate D2E/DX2 analytically ! ! A31 A(6,13,14) 108.981 calculate D2E/DX2 analytically ! ! A32 A(6,13,15) 109.0031 calculate D2E/DX2 analytically ! ! A33 A(6,13,16) 109.4853 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.941 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.939 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 111.4201 calculate D2E/DX2 analytically ! ! A37 A(3,16,13) 109.4854 calculate D2E/DX2 analytically ! ! A38 A(3,16,17) 108.981 calculate D2E/DX2 analytically ! ! A39 A(3,16,18) 109.0031 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.939 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 111.4201 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.941 calculate D2E/DX2 analytically ! ! A43 A(5,19,21) 109.0943 calculate D2E/DX2 analytically ! ! A44 A(4,20,21) 109.0942 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3056 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4842 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0614 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4842 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.0614 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.4101 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.1123 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 179.1123 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -58.9657 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5081 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) 57.7726 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) 121.9004 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,12) 1.358 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,13) -121.3614 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 58.9657 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 179.5081 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -57.7726 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -121.9004 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -1.358 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 121.3614 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -55.8766 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 67.1371 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,20) -173.0059 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -178.2193 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -55.2057 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,20) 64.6514 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 60.3303 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -176.656 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,20) -56.799 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,13) 54.7973 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,17) -66.7085 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,18) 176.9093 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,13) -60.3104 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,17) 178.1838 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,18) 61.8016 calculate D2E/DX2 analytically ! ! D32 D(7,3,16,13) 178.7345 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,17) 57.2287 calculate D2E/DX2 analytically ! ! D34 D(7,3,16,18) -59.1535 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 121.5536 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) -122.6559 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -121.5535 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0001 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,19) 115.7905 calculate D2E/DX2 analytically ! ! D41 D(20,4,5,6) 122.6561 calculate D2E/DX2 analytically ! ! D42 D(20,4,5,11) -115.7903 calculate D2E/DX2 analytically ! ! D43 D(20,4,5,19) 0.0001 calculate D2E/DX2 analytically ! ! D44 D(3,4,20,21) 108.2591 calculate D2E/DX2 analytically ! ! D45 D(5,4,20,21) -11.5023 calculate D2E/DX2 analytically ! ! D46 D(10,4,20,21) -130.5661 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 55.8765 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 178.2193 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,13) -60.3304 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -67.1371 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 55.2056 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,13) 176.656 calculate D2E/DX2 analytically ! ! D53 D(19,5,6,1) 173.0058 calculate D2E/DX2 analytically ! ! D54 D(19,5,6,12) -64.6514 calculate D2E/DX2 analytically ! ! D55 D(19,5,6,13) 56.7989 calculate D2E/DX2 analytically ! ! D56 D(4,5,19,21) 11.5022 calculate D2E/DX2 analytically ! ! D57 D(6,5,19,21) -108.2593 calculate D2E/DX2 analytically ! ! D58 D(11,5,19,21) 130.5659 calculate D2E/DX2 analytically ! ! D59 D(1,6,13,14) 66.7085 calculate D2E/DX2 analytically ! ! D60 D(1,6,13,15) -176.9093 calculate D2E/DX2 analytically ! ! D61 D(1,6,13,16) -54.7973 calculate D2E/DX2 analytically ! ! D62 D(5,6,13,14) -178.1838 calculate D2E/DX2 analytically ! ! D63 D(5,6,13,15) -61.8016 calculate D2E/DX2 analytically ! ! D64 D(5,6,13,16) 60.3104 calculate D2E/DX2 analytically ! ! D65 D(12,6,13,14) -57.2287 calculate D2E/DX2 analytically ! ! D66 D(12,6,13,15) 59.1535 calculate D2E/DX2 analytically ! ! D67 D(12,6,13,16) -178.7345 calculate D2E/DX2 analytically ! ! D68 D(6,13,16,3) 0.0 calculate D2E/DX2 analytically ! ! D69 D(6,13,16,17) 120.3181 calculate D2E/DX2 analytically ! ! D70 D(6,13,16,18) -120.653 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,3) -120.3181 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.0289 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,3) 120.653 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.0289 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0 calculate D2E/DX2 analytically ! ! D77 D(5,19,21,20) -19.2097 calculate D2E/DX2 analytically ! ! D78 D(5,19,21,22) 101.9262 calculate D2E/DX2 analytically ! ! D79 D(5,19,21,23) -137.7811 calculate D2E/DX2 analytically ! ! D80 D(4,20,21,19) 19.2097 calculate D2E/DX2 analytically ! ! D81 D(4,20,21,22) -101.9262 calculate D2E/DX2 analytically ! ! D82 D(4,20,21,23) 137.7812 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 -2.015543 -0.669831 -0.726833 2 6 0 -2.015554 0.669736 -0.726891 3 6 0 -0.820131 1.295645 -0.039340 4 6 0 0.435508 0.777351 -0.788469 5 6 0 0.435521 -0.777413 -0.788402 6 6 0 -0.820110 -1.295662 -0.039228 7 1 0 -0.843373 2.389200 -0.062744 8 1 0 -2.804555 1.275723 -1.164600 9 1 0 -2.804534 -1.275869 -1.164490 10 1 0 0.448475 1.185429 -1.803764 11 1 0 0.448496 -1.185579 -1.803661 12 1 0 -0.843334 -2.389219 -0.062537 13 6 0 -0.780714 -0.777172 1.425402 14 1 0 -1.648966 -1.168316 1.964999 15 1 0 0.109726 -1.176973 1.921277 16 6 0 -0.780726 0.777282 1.425335 17 1 0 -1.648985 1.168459 1.964898 18 1 0 0.109707 1.177141 1.921175 19 8 0 1.670216 -1.145000 -0.172188 20 8 0 1.670198 1.145013 -0.172289 21 6 0 2.252162 0.000037 0.415684 22 1 0 2.087361 0.000084 1.505812 23 1 0 3.329483 0.000037 0.209913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339567 0.000000 3 C 2.400990 1.514439 0.000000 4 C 2.847067 2.454197 1.551274 0.000000 5 C 2.454197 2.847067 2.536794 1.554764 0.000000 6 C 1.514439 2.400990 2.591307 2.536794 1.551274 7 H 3.342554 2.184412 1.094052 2.181804 3.491358 8 H 2.144611 1.086891 2.281347 3.299675 3.854216 9 H 1.086891 2.144611 3.437514 3.854215 3.299675 10 H 3.266980 2.738072 2.175936 1.094312 2.209949 11 H 2.738073 3.266981 3.298289 2.209949 1.094312 12 H 2.184412 3.342554 3.685010 3.491358 2.181804 13 C 2.483635 2.872409 2.538423 2.965968 2.525897 14 H 2.762033 3.280105 3.282598 3.963867 3.475501 15 H 3.433140 3.865222 3.289756 3.356820 2.758287 16 C 2.872409 2.483635 1.554196 2.525897 2.965967 17 H 3.280105 2.762033 2.172590 3.475501 3.963867 18 H 3.865222 3.433140 2.173077 2.758288 3.356820 19 O 3.757425 4.145584 3.489445 2.366377 1.428045 20 O 4.145584 3.757425 2.498420 1.428045 2.366377 21 C 4.468487 4.468487 3.365209 2.313965 2.313965 22 H 4.718825 4.718825 3.538288 2.931977 2.931977 23 H 5.467680 5.467680 4.354311 3.158492 3.158492 6 7 8 9 10 6 C 0.000000 7 H 3.685010 0.000000 8 H 3.437514 2.510011 0.000000 9 H 2.281347 4.300317 2.551591 0.000000 10 H 3.298288 2.479735 3.316457 4.129010 0.000000 11 H 2.175937 4.180760 4.129012 3.316458 2.371008 12 H 1.094052 4.778418 4.300317 2.510011 4.180759 13 C 1.554196 3.499201 3.875360 3.324468 3.973691 14 H 2.172590 4.173325 4.135589 3.337754 4.913548 15 H 2.173077 4.190743 4.902182 4.245544 4.423983 16 C 2.538423 2.194671 3.324468 3.875360 3.479167 17 H 3.282598 2.500110 3.337754 4.135589 4.313055 18 H 3.289756 2.512644 4.245544 4.902182 3.740321 19 O 2.498420 4.338280 5.183469 4.585322 3.096061 20 O 3.489446 2.806784 4.585322 5.183469 2.038615 21 C 3.365210 3.939458 5.449317 5.449317 3.095867 22 H 3.538290 4.093585 5.717446 5.717447 3.878696 23 H 4.354311 4.816136 6.414287 6.414287 3.709482 11 12 13 14 15 11 H 0.000000 12 H 2.479735 0.000000 13 C 3.479167 2.194671 0.000000 14 H 4.313055 2.500110 1.094541 0.000000 15 H 3.740321 2.512644 1.094814 1.759257 0.000000 16 C 3.973691 3.499201 1.554454 2.197824 2.204082 17 H 4.913548 4.173325 2.197824 2.336775 2.931897 18 H 4.423983 4.190743 2.204082 2.931897 2.354115 19 O 2.038615 2.806784 2.948669 3.947795 2.611273 20 O 3.096060 4.338281 3.500626 4.575625 3.494240 21 C 3.095866 3.939459 3.289669 4.357089 2.870922 22 H 3.878696 4.093588 2.972616 3.941593 2.338614 23 H 3.709481 4.816137 4.356052 5.406508 3.831573 16 17 18 19 20 16 C 0.000000 17 H 1.094541 0.000000 18 H 1.094814 1.759257 0.000000 19 O 3.500624 4.575623 3.494238 0.000000 20 O 2.948671 3.947796 2.611275 2.290013 0.000000 21 C 3.289668 4.357089 2.870921 1.412574 1.412574 22 H 2.972615 3.941591 2.338612 2.073864 2.073864 23 H 4.356051 5.406508 3.831573 2.051896 2.051896 21 22 23 21 C 0.000000 22 H 1.102514 0.000000 23 H 1.096796 1.795055 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 2.018297 0.669782 -0.669909 2 6 0 2.018297 -0.669785 -0.669907 3 6 0 0.797466 -1.295654 -0.028512 4 6 0 -0.428624 -0.777383 -0.825100 5 6 0 -0.428623 0.777381 -0.825101 6 6 0 0.797467 1.295653 -0.028516 7 1 0 0.821574 -2.389209 -0.050962 8 1 0 2.823441 -1.275798 -1.077119 9 1 0 2.823442 1.275794 -1.077122 10 1 0 -0.402787 -1.185506 -1.840130 11 1 0 -0.402788 1.185502 -1.840133 12 1 0 0.821576 2.389209 -0.050968 13 6 0 0.702126 0.777229 1.433562 14 1 0 1.549128 1.168390 2.005927 15 1 0 -0.206609 1.177060 1.895030 16 6 0 0.702126 -0.777225 1.433564 17 1 0 1.549127 -1.168385 2.005930 18 1 0 -0.206610 -1.177055 1.895033 19 8 0 -1.685961 1.145006 -0.256536 20 8 0 -1.685962 -1.145007 -0.256535 21 6 0 -2.289958 0.000000 0.308719 22 1 0 -2.166935 0.000001 1.404348 23 1 0 -3.358628 0.000001 0.061930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112760 1.1809073 1.0821633 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 676.8504813860 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_pdt_b3lyp_631gd_2.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) = -500.584880304 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 3.96D+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= 1.32D+01 8.22D-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. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-13 6.01D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 87.53 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 -19.15182 -10.27626 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19215 -10.19212 -10.18530 -10.18446 -10.18259 Alpha occ. eigenvalues -- -10.18240 -1.08211 -0.99182 -0.86267 -0.75235 Alpha occ. eigenvalues -- -0.74955 -0.74118 -0.64160 -0.61845 -0.59222 Alpha occ. eigenvalues -- -0.58781 -0.52793 -0.50959 -0.49770 -0.48524 Alpha occ. eigenvalues -- -0.44840 -0.43791 -0.43328 -0.40530 -0.40502 Alpha occ. eigenvalues -- -0.39499 -0.38606 -0.37601 -0.35193 -0.33600 Alpha occ. eigenvalues -- -0.32366 -0.30711 -0.29994 -0.26218 -0.26128 Alpha occ. eigenvalues -- -0.23775 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10154 0.10907 0.13086 Alpha virt. eigenvalues -- 0.13591 0.14066 0.14498 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17329 0.17613 0.20199 0.20531 0.21063 Alpha virt. eigenvalues -- 0.22033 0.22371 0.22761 0.23992 0.24677 Alpha virt. eigenvalues -- 0.25522 0.28056 0.31701 0.34532 0.39849 Alpha virt. eigenvalues -- 0.42233 0.48770 0.50026 0.51629 0.53852 Alpha virt. eigenvalues -- 0.55200 0.55505 0.56423 0.59579 0.59595 Alpha virt. eigenvalues -- 0.61126 0.62249 0.63526 0.64067 0.66713 Alpha virt. eigenvalues -- 0.67520 0.67870 0.71089 0.71146 0.76823 Alpha virt. eigenvalues -- 0.78471 0.80790 0.81099 0.82512 0.83158 Alpha virt. eigenvalues -- 0.84533 0.84832 0.85260 0.86462 0.86755 Alpha virt. eigenvalues -- 0.88025 0.89907 0.91606 0.92079 0.93391 Alpha virt. eigenvalues -- 0.94093 0.94860 0.96369 1.02695 1.03195 Alpha virt. eigenvalues -- 1.08791 1.10645 1.11227 1.16022 1.17467 Alpha virt. eigenvalues -- 1.19816 1.21355 1.25609 1.30460 1.33023 Alpha virt. eigenvalues -- 1.37324 1.39215 1.48502 1.48896 1.53235 Alpha virt. eigenvalues -- 1.58346 1.60904 1.62640 1.63879 1.67134 Alpha virt. eigenvalues -- 1.69919 1.71228 1.74336 1.76607 1.77144 Alpha virt. eigenvalues -- 1.78112 1.83561 1.83721 1.87125 1.90587 Alpha virt. eigenvalues -- 1.92552 1.93271 1.99707 2.01113 2.01487 Alpha virt. eigenvalues -- 2.02185 2.05145 2.05684 2.07271 2.09666 Alpha virt. eigenvalues -- 2.12508 2.12971 2.18745 2.21055 2.21598 Alpha virt. eigenvalues -- 2.24414 2.26296 2.31055 2.36651 2.37326 Alpha virt. eigenvalues -- 2.39132 2.41215 2.44110 2.46298 2.46844 Alpha virt. eigenvalues -- 2.48834 2.54463 2.57275 2.62365 2.66995 Alpha virt. eigenvalues -- 2.67638 2.69541 2.70676 2.72703 2.77718 Alpha virt. eigenvalues -- 2.82124 2.82562 2.86898 2.89875 2.92688 Alpha virt. eigenvalues -- 2.99070 3.15567 4.01840 4.17454 4.21410 Alpha virt. eigenvalues -- 4.26814 4.27419 4.41462 4.42804 4.56019 Alpha virt. eigenvalues -- 4.56463 4.71276 5.03150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978380 0.654517 -0.051475 -0.017402 -0.033682 0.345816 2 C 0.654517 4.978380 0.345816 -0.033682 -0.017402 -0.051475 3 C -0.051475 0.345816 5.070674 0.347045 -0.048228 0.009561 4 C -0.017402 -0.033682 0.347045 4.895985 0.330847 -0.048228 5 C -0.033682 -0.017402 -0.048228 0.330847 4.895986 0.347045 6 C 0.345816 -0.051475 0.009561 -0.048228 0.347045 5.070674 7 H 0.006780 -0.035314 0.370085 -0.036975 0.005516 -0.000012 8 H -0.047067 0.366289 -0.041997 0.002221 0.000008 0.005508 9 H 0.366289 -0.047067 0.005508 0.000008 0.002221 -0.041997 10 H 0.001583 0.002426 -0.063380 0.375365 -0.036471 0.003268 11 H 0.002426 0.001583 0.003268 -0.036471 0.375365 -0.063380 12 H -0.035314 0.006780 -0.000012 0.005516 -0.036975 0.370085 13 C -0.025724 -0.033388 -0.039849 -0.024562 -0.025776 0.345629 14 H -0.004803 0.002123 0.001614 0.000200 0.004507 -0.030481 15 H 0.005136 0.000880 0.001504 0.002525 -0.009880 -0.033520 16 C -0.033388 -0.025724 0.345629 -0.025776 -0.024562 -0.039849 17 H 0.002123 -0.004803 -0.030481 0.004507 0.000200 0.001614 18 H 0.000880 0.005136 -0.033520 -0.009880 0.002525 0.001504 19 O 0.002473 0.000846 -0.001098 -0.032054 0.227083 -0.045137 20 O 0.000846 0.002473 -0.045137 0.227083 -0.032054 -0.001098 21 C -0.000127 -0.000127 0.001062 -0.057797 -0.057797 0.001062 22 H -0.000111 -0.000111 0.002685 0.001999 0.001999 0.002685 23 H 0.000015 0.000015 -0.000425 0.002841 0.002841 -0.000425 7 8 9 10 11 12 1 C 0.006780 -0.047067 0.366289 0.001583 0.002426 -0.035314 2 C -0.035314 0.366289 -0.047067 0.002426 0.001583 0.006780 3 C 0.370085 -0.041997 0.005508 -0.063380 0.003268 -0.000012 4 C -0.036975 0.002221 0.000008 0.375365 -0.036471 0.005516 5 C 0.005516 0.000008 0.002221 -0.036471 0.375365 -0.036975 6 C -0.000012 0.005508 -0.041997 0.003268 -0.063380 0.370085 7 H 0.610117 -0.005887 -0.000131 -0.004990 -0.000168 0.000000 8 H -0.005887 0.592977 -0.006582 0.000333 0.000010 -0.000131 9 H -0.000131 -0.006582 0.592977 0.000010 0.000333 -0.005887 10 H -0.004990 0.000333 0.000010 0.614960 -0.006022 -0.000168 11 H -0.000168 0.000010 0.000333 -0.006022 0.614960 -0.004990 12 H 0.000000 -0.000131 -0.005887 -0.000168 -0.004990 0.610117 13 C 0.005162 -0.000176 0.003486 0.000109 0.006115 -0.040577 14 H -0.000145 -0.000003 0.000494 0.000008 -0.000159 -0.002392 15 H -0.000134 0.000019 -0.000181 -0.000040 0.000254 -0.001201 16 C -0.040577 0.003486 -0.000176 0.006115 0.000109 0.005162 17 H -0.002392 0.000494 -0.000003 -0.000159 0.000008 -0.000145 18 H -0.001201 -0.000181 0.000019 0.000254 -0.000040 -0.000134 19 O -0.000074 0.000003 -0.000051 0.002699 -0.042475 0.000840 20 O 0.000840 -0.000051 0.000003 -0.042475 0.002699 -0.000074 21 C -0.000360 0.000001 0.000001 0.005702 0.005702 -0.000360 22 H 0.000073 0.000000 0.000000 -0.000609 -0.000609 0.000073 23 H -0.000002 0.000000 0.000000 0.000245 0.000245 -0.000002 13 14 15 16 17 18 1 C -0.025724 -0.004803 0.005136 -0.033388 0.002123 0.000880 2 C -0.033388 0.002123 0.000880 -0.025724 -0.004803 0.005136 3 C -0.039849 0.001614 0.001504 0.345629 -0.030481 -0.033520 4 C -0.024562 0.000200 0.002525 -0.025776 0.004507 -0.009880 5 C -0.025776 0.004507 -0.009880 -0.024562 0.000200 0.002525 6 C 0.345629 -0.030481 -0.033520 -0.039849 0.001614 0.001504 7 H 0.005162 -0.000145 -0.000134 -0.040577 -0.002392 -0.001201 8 H -0.000176 -0.000003 0.000019 0.003486 0.000494 -0.000181 9 H 0.003486 0.000494 -0.000181 -0.000176 -0.000003 0.000019 10 H 0.000109 0.000008 -0.000040 0.006115 -0.000159 0.000254 11 H 0.006115 -0.000159 0.000254 0.000109 0.000008 -0.000040 12 H -0.040577 -0.002392 -0.001201 0.005162 -0.000145 -0.000134 13 C 5.086295 0.368598 0.362098 0.357708 -0.030338 -0.032810 14 H 0.368598 0.591202 -0.035722 -0.030338 -0.010652 0.004163 15 H 0.362098 -0.035722 0.587335 -0.032810 0.004163 -0.009998 16 C 0.357708 -0.030338 -0.032810 5.086295 0.368598 0.362098 17 H -0.030338 -0.010652 0.004163 0.368598 0.591202 -0.035722 18 H -0.032810 0.004163 -0.009998 0.362098 -0.035722 0.587335 19 O -0.001618 0.000157 0.009445 0.000880 -0.000019 -0.000388 20 O 0.000880 -0.000019 -0.000387 -0.001618 0.000157 0.009445 21 C 0.000596 0.000016 -0.000482 0.000596 0.000016 -0.000482 22 H -0.001136 0.000022 0.000189 -0.001136 0.000022 0.000189 23 H 0.000148 -0.000002 0.000119 0.000148 -0.000002 0.000119 19 20 21 22 23 1 C 0.002473 0.000846 -0.000127 -0.000111 0.000015 2 C 0.000846 0.002473 -0.000127 -0.000111 0.000015 3 C -0.001098 -0.045137 0.001062 0.002685 -0.000425 4 C -0.032054 0.227083 -0.057797 0.001999 0.002841 5 C 0.227083 -0.032054 -0.057797 0.001999 0.002841 6 C -0.045137 -0.001098 0.001062 0.002685 -0.000425 7 H -0.000074 0.000840 -0.000360 0.000073 -0.000002 8 H 0.000003 -0.000051 0.000001 0.000000 0.000000 9 H -0.000051 0.000003 0.000001 0.000000 0.000000 10 H 0.002699 -0.042475 0.005702 -0.000609 0.000245 11 H -0.042475 0.002699 0.005702 -0.000609 0.000245 12 H 0.000840 -0.000074 -0.000360 0.000073 -0.000002 13 C -0.001618 0.000880 0.000596 -0.001136 0.000148 14 H 0.000157 -0.000019 0.000016 0.000022 -0.000002 15 H 0.009445 -0.000387 -0.000482 0.000189 0.000119 16 C 0.000880 -0.001618 0.000596 -0.001136 0.000148 17 H -0.000019 0.000157 0.000016 0.000022 -0.000002 18 H -0.000388 0.009445 -0.000482 0.000189 0.000119 19 O 8.257513 -0.048519 0.264168 -0.053443 -0.033556 20 O -0.048519 8.257513 0.264168 -0.053443 -0.033556 21 C 0.264168 0.264168 4.642194 0.352775 0.373251 22 H -0.053443 -0.053443 0.352775 0.701656 -0.073357 23 H -0.033556 -0.033556 0.373251 -0.073357 0.617480 Mulliken charges: 1 1 C -0.118172 2 C -0.118172 3 C -0.148849 4 C 0.126684 5 C 0.126684 6 C -0.148849 7 H 0.129789 8 H 0.130727 9 H 0.130727 10 H 0.141237 11 H 0.141237 12 H 0.129789 13 C -0.280872 14 H 0.141611 15 H 0.150688 16 C -0.280872 17 H 0.141611 18 H 0.150688 19 O -0.507676 20 O -0.507676 21 C 0.206222 22 H 0.119584 23 H 0.143859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012555 2 C 0.012555 3 C -0.019060 4 C 0.267920 5 C 0.267920 6 C -0.019060 13 C 0.011428 16 C 0.011428 19 O -0.507676 20 O -0.507676 21 C 0.469666 APT charges: 1 1 C -0.029072 2 C -0.029072 3 C 0.045529 4 C 0.439839 5 C 0.439839 6 C 0.045529 7 H -0.046247 8 H 0.006845 9 H 0.006845 10 H -0.066500 11 H -0.066500 12 H -0.046247 13 C 0.072405 14 H -0.039041 15 H -0.023058 16 C 0.072406 17 H -0.039041 18 H -0.023058 19 O -0.690477 20 O -0.690477 21 C 0.840591 22 H -0.105483 23 H -0.075557 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022226 2 C -0.022226 3 C -0.000717 4 C 0.373339 5 C 0.373339 6 C -0.000717 13 C 0.010306 16 C 0.010306 19 O -0.690477 20 O -0.690477 21 C 0.659551 Electronic spatial extent (au): = 1323.8756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3955 Y= 0.0000 Z= 0.1100 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4604 YY= -66.6810 ZZ= -63.5005 XY= 0.0000 XZ= -2.2542 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4203 YY= -1.8003 ZZ= 1.3801 XY= 0.0000 XZ= -2.2542 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0436 YYY= 0.0000 ZZZ= -2.8488 XYY= 8.7969 XXY= 0.0000 XXZ= 1.6085 XZZ= -5.9698 YZZ= 0.0000 YYZ= -2.2159 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5894 YYYY= -446.1488 ZZZZ= -383.2754 XXXY= 0.0000 XXXZ= -18.3723 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7491 ZZZY= 0.0000 XXYY= -234.1660 XXZZ= -209.6005 YYZZ= -135.8048 XXYZ= 0.0000 YYXZ= -4.0980 ZZXY= 0.0000 N-N= 6.768504813860D+02 E-N=-2.518893821896D+03 KE= 4.960159718467D+02 Exact polarizability: 96.214 0.000 87.403 -6.487 0.000 78.986 Approx polarizability: 131.473 0.000 142.582 -10.738 0.000 114.205 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 --- -9.4602 -0.0008 -0.0006 0.0009 2.3860 5.9120 Low frequencies --- 109.4804 160.2991 236.4419 Diagonal vibrational polarizability: 12.0700914 3.4766997 9.7528185 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 -- 109.4784 160.2963 236.4413 Red. masses -- 5.2690 2.3077 4.1905 Frc consts -- 0.0372 0.0349 0.1380 IR Inten -- 0.0531 7.8338 4.4605 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 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 5 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 6 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 7 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 8 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 9 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 10 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 11 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 12 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 14 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 15 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 16 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 17 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 18 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 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 0.13 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 -- 250.0976 349.9025 366.8892 Red. masses -- 1.8130 2.4553 4.5024 Frc consts -- 0.0668 0.1771 0.3571 IR Inten -- 0.0733 1.3588 0.0495 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 6 0.01 0.03 0.03 0.08 0.00 0.13 0.03 0.17 0.01 3 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 5 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 6 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 7 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 8 1 0.03 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 9 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 10 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 11 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 12 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 13 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 14 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 15 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 16 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 17 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 18 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -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 -0.06 0.00 0.01 0.00 0.04 0.00 23 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.3082 489.1065 584.4051 Red. masses -- 4.5437 4.1543 4.1204 Frc consts -- 0.4226 0.5855 0.8291 IR Inten -- 0.4122 1.9268 0.3593 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 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 0.09 -0.13 -0.18 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 0.19 -0.09 -0.02 4 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 0.09 -0.03 0.00 5 6 0.09 -0.09 0.04 -0.02 0.00 0.11 -0.09 -0.03 0.00 6 6 0.10 0.04 0.10 0.17 -0.02 0.00 -0.19 -0.09 0.02 7 1 -0.02 0.04 0.05 0.22 0.03 0.00 0.09 -0.10 0.12 8 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 0.13 0.04 -0.35 9 1 0.26 -0.01 0.41 0.13 0.04 -0.16 -0.13 0.04 0.35 10 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 0.10 -0.04 0.00 11 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 -0.10 -0.04 0.00 12 1 0.02 0.04 -0.05 0.22 -0.03 0.00 -0.09 -0.10 -0.12 13 6 0.03 0.16 0.09 -0.04 0.00 -0.01 -0.03 0.09 0.03 14 1 0.02 0.09 0.15 -0.23 0.03 0.24 0.14 0.10 -0.23 15 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 0.10 0.10 0.28 16 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 0.03 0.09 -0.03 17 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 -0.14 0.10 0.23 18 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 -0.10 0.10 -0.28 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 -- 621.0842 638.8048 717.0367 Red. masses -- 3.7250 5.9227 1.5323 Frc consts -- 0.8466 1.4240 0.4642 IR Inten -- 0.3754 4.0550 37.2490 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 6 0.16 -0.06 0.14 0.14 0.01 -0.07 0.04 0.00 0.12 3 6 0.02 -0.03 -0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 4 6 -0.05 -0.05 -0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 5 6 0.05 -0.05 0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 6 6 -0.02 -0.03 0.13 -0.03 -0.30 0.01 0.02 0.03 0.02 7 1 0.02 -0.03 0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 8 1 0.31 0.02 0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.59 9 1 -0.31 0.02 -0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.59 10 1 -0.20 0.07 -0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 11 1 0.20 0.07 0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 12 1 -0.02 -0.03 -0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 13 6 -0.01 0.11 0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 14 1 -0.07 0.09 0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 15 1 -0.07 0.04 0.08 0.04 0.09 0.21 0.05 0.01 0.04 16 6 0.01 0.11 -0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 17 1 0.07 0.09 -0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 18 1 0.07 0.04 -0.08 0.04 -0.09 0.21 0.05 -0.01 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 -- 743.7485 793.4680 797.2081 Red. masses -- 9.8863 5.1422 3.9070 Frc consts -- 3.2221 1.9075 1.4630 IR Inten -- 0.2193 5.0913 0.0246 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 6 0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 3 6 0.04 -0.04 0.01 0.08 0.11 0.01 -0.08 0.20 0.02 4 6 -0.12 -0.17 0.00 -0.02 0.20 0.14 0.03 0.11 0.18 5 6 -0.12 0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 6 6 0.04 0.04 0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 7 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 8 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 9 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 10 1 -0.03 -0.05 -0.05 0.00 0.16 0.18 0.17 0.25 0.13 11 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 12 1 0.16 0.04 0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 13 6 0.00 0.01 0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 14 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 15 1 -0.01 0.02 0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 16 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 17 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 18 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 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 -0.05 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 -- 832.6753 835.1184 870.2936 Red. masses -- 1.5246 2.6295 2.1884 Frc consts -- 0.6228 1.0805 0.9766 IR Inten -- 7.4467 4.5454 7.1380 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 6 0.06 -0.01 -0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 3 6 -0.02 -0.05 -0.02 0.00 0.11 0.03 -0.04 -0.02 -0.10 4 6 0.02 0.00 0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 5 6 0.02 0.00 0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 6 6 -0.02 0.05 -0.02 0.00 0.11 -0.03 -0.04 0.02 -0.10 7 1 0.00 -0.05 -0.07 0.03 0.11 0.14 -0.19 -0.02 -0.38 8 1 0.07 -0.01 -0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 9 1 0.07 0.01 -0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 10 1 -0.01 0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 11 1 -0.01 -0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 12 1 0.00 0.05 -0.07 -0.03 0.11 -0.14 -0.19 0.02 -0.38 13 6 -0.10 0.05 0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 14 1 0.23 -0.28 -0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 15 1 0.19 0.34 0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.04 16 6 -0.10 -0.05 0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 17 1 0.23 0.28 -0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 18 1 0.19 -0.34 0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.04 19 8 -0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 20 8 -0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 22 1 0.00 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 -- 952.2905 962.8178 964.1533 Red. masses -- 2.2705 2.4482 1.3996 Frc consts -- 1.2132 1.3372 0.7665 IR Inten -- 15.4711 0.2343 0.0032 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 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 -0.09 0.00 -0.07 3 6 0.08 0.05 0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 4 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.02 5 6 -0.01 0.00 0.12 -0.02 0.01 0.01 0.02 0.01 0.02 6 6 -0.08 0.05 -0.02 -0.13 0.11 0.05 -0.03 -0.01 0.01 7 1 0.24 0.05 0.02 -0.41 -0.12 0.24 0.10 0.00 -0.04 8 1 -0.35 -0.21 -0.19 0.14 -0.05 -0.10 0.20 -0.08 0.62 9 1 0.35 -0.21 0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 10 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 11 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 12 1 -0.24 0.05 -0.02 -0.41 0.12 0.24 -0.10 0.00 0.04 13 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 14 1 0.04 0.00 -0.17 -0.08 0.07 0.04 0.05 0.02 -0.15 15 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 16 6 0.05 -0.01 0.02 0.01 0.08 -0.01 0.04 0.01 0.02 17 1 -0.04 0.00 0.17 -0.08 -0.07 0.04 -0.05 0.02 0.15 18 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 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 0.08 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 23 1 0.00 0.27 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.3427 999.4593 1025.0909 Red. masses -- 2.7159 4.8959 4.5511 Frc consts -- 1.5599 2.8815 2.8177 IR Inten -- 37.1052 16.4151 10.7668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.11 -0.01 0.01 -0.02 -0.09 -0.09 0.05 2 6 0.06 -0.02 -0.11 -0.01 -0.01 -0.02 0.09 -0.09 -0.05 3 6 -0.05 0.08 0.04 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 0.09 -0.05 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 5 6 -0.09 -0.05 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 6 6 0.05 0.08 -0.04 -0.03 0.01 0.01 -0.04 0.25 -0.01 7 1 -0.20 0.08 0.12 -0.29 -0.02 -0.03 0.11 0.25 0.13 8 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 9 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 10 1 0.27 -0.01 -0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 11 1 -0.27 -0.01 0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 12 1 0.20 0.08 -0.12 -0.29 0.02 -0.03 -0.11 0.25 -0.13 13 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 14 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 15 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 16 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 17 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 18 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 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 -- 1029.8022 1052.0681 1066.4749 Red. masses -- 2.4736 2.1503 3.1856 Frc consts -- 1.5456 1.4023 2.1348 IR Inten -- 8.1289 1.1029 11.5027 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 6 0.04 -0.01 -0.03 0.00 0.04 -0.03 -0.04 -0.02 -0.02 3 6 -0.08 0.05 0.07 -0.01 -0.05 0.17 0.10 0.00 0.02 4 6 0.05 -0.10 0.01 -0.06 0.05 -0.07 0.16 0.04 -0.07 5 6 0.05 0.10 0.01 0.06 0.05 0.07 -0.16 0.04 0.07 6 6 -0.08 -0.05 0.07 0.01 -0.05 -0.17 -0.10 0.00 -0.02 7 1 -0.05 0.04 0.00 -0.02 -0.06 0.54 0.35 0.01 0.01 8 1 -0.06 -0.20 0.06 0.10 0.18 -0.05 -0.09 -0.17 0.11 9 1 -0.06 0.20 0.06 -0.10 0.18 0.05 0.09 -0.17 -0.11 10 1 0.12 -0.41 0.13 -0.09 0.17 -0.12 -0.02 0.05 -0.06 11 1 0.12 0.41 0.13 0.09 0.17 0.12 0.02 0.05 0.06 12 1 -0.05 -0.04 0.00 0.02 -0.06 -0.54 -0.35 0.01 -0.01 13 6 0.01 0.18 -0.06 -0.02 -0.02 0.07 0.12 0.00 0.01 14 1 -0.01 0.36 -0.14 0.01 -0.12 0.09 -0.12 0.06 0.33 15 1 -0.03 0.15 -0.10 -0.02 -0.11 0.14 -0.07 -0.08 -0.30 16 6 0.01 -0.18 -0.06 0.02 -0.02 -0.07 -0.12 0.00 -0.01 17 1 -0.01 -0.36 -0.14 -0.01 -0.12 -0.09 0.12 0.06 -0.33 18 1 -0.03 -0.15 -0.10 0.02 -0.11 -0.14 0.07 -0.08 0.30 19 8 -0.02 -0.02 0.01 0.00 0.01 -0.02 0.11 0.04 -0.07 20 8 -0.02 0.02 0.01 0.00 0.01 0.02 -0.11 0.04 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 0.11 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 -- 1092.3373 1117.4074 1137.8393 Red. masses -- 2.8520 2.7850 2.1941 Frc consts -- 2.0050 2.0488 1.6737 IR Inten -- 24.2413 12.4163 131.3314 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 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 3 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 4 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 5 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 6 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 0.02 -0.01 -0.01 7 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 8 1 0.18 0.17 0.06 -0.03 -0.08 0.01 0.13 0.27 -0.07 9 1 0.18 -0.17 0.06 0.03 -0.08 -0.01 0.13 -0.27 -0.07 10 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 11 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 12 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 13 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 14 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.06 15 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 16 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 17 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.06 18 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 19 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.04 0.09 20 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.04 0.09 21 6 -0.02 0.00 -0.01 0.00 0.09 0.00 0.07 0.00 -0.19 22 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.41 0.00 -0.22 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 -- 1154.9846 1169.3119 1190.9877 Red. masses -- 1.2906 1.0809 2.0016 Frc consts -- 1.0144 0.8707 1.6728 IR Inten -- 25.6796 8.2089 110.8661 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 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 3 6 0.01 -0.02 0.03 -0.01 0.02 -0.02 -0.02 0.01 -0.02 4 6 0.02 0.04 -0.03 0.02 -0.01 0.00 -0.05 -0.05 0.03 5 6 0.02 -0.04 -0.03 0.02 0.01 0.00 -0.05 0.05 0.03 6 6 0.01 0.02 0.03 -0.01 -0.02 -0.02 -0.02 -0.01 -0.02 7 1 0.24 -0.02 0.02 0.15 0.02 0.32 0.00 0.01 -0.09 8 1 -0.22 -0.43 0.14 0.16 0.30 -0.08 0.05 0.10 -0.04 9 1 -0.22 0.43 0.14 0.16 -0.30 -0.08 0.05 -0.10 -0.04 10 1 -0.04 0.23 -0.11 -0.07 0.23 -0.10 0.07 -0.18 0.08 11 1 -0.04 -0.23 -0.11 -0.07 -0.23 -0.10 0.07 0.18 0.08 12 1 0.24 0.02 0.02 0.15 -0.02 0.32 0.00 -0.01 -0.09 13 6 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.06 -0.04 0.01 0.34 -0.25 -0.01 -0.04 0.04 15 1 -0.01 -0.11 0.08 -0.01 0.01 0.02 0.00 -0.04 0.03 16 6 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 17 1 0.00 -0.06 -0.04 0.01 -0.34 -0.25 -0.01 0.04 0.04 18 1 -0.01 0.11 0.08 -0.01 -0.01 0.02 0.00 0.04 0.03 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 0.28 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 -- 1208.1829 1219.1020 1268.6358 Red. masses -- 1.2845 1.0614 1.1825 Frc consts -- 1.1047 0.9294 1.1213 IR Inten -- 3.3119 0.0100 0.1981 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 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 3 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 0.01 4 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 5 6 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 6 6 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 7 1 -0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 -0.01 -0.06 8 1 -0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 9 1 -0.13 0.21 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 10 1 -0.06 0.05 -0.02 0.01 -0.07 0.03 -0.05 -0.15 0.03 11 1 -0.06 -0.05 -0.02 -0.01 -0.07 -0.03 0.05 -0.15 -0.03 12 1 -0.20 0.03 0.31 0.00 0.00 0.04 0.34 -0.01 0.06 13 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 14 1 0.01 -0.02 0.05 0.01 0.01 -0.01 -0.04 0.39 -0.10 15 1 0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 16 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 17 1 0.01 0.02 0.05 -0.01 0.01 0.01 0.04 0.39 0.10 18 1 0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 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 -- 1289.1536 1303.2522 1326.1032 Red. masses -- 1.4872 1.6386 1.2619 Frc consts -- 1.4562 1.6398 1.3075 IR Inten -- 3.0155 0.5992 0.2744 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 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 0.02 -0.03 0.00 3 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 -0.08 0.01 0.01 4 6 -0.02 0.06 0.02 0.05 -0.02 0.06 -0.01 -0.03 0.02 5 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 0.01 -0.03 -0.02 6 6 0.11 0.02 -0.02 0.02 0.00 0.11 0.08 0.01 -0.01 7 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 0.33 0.02 -0.14 8 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 0.11 0.13 -0.05 9 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 -0.11 0.13 0.05 10 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 0.33 0.26 -0.10 11 1 -0.19 0.29 0.16 0.11 0.23 0.04 -0.33 0.26 0.10 12 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 -0.33 0.02 0.14 13 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 0.01 0.01 0.01 14 1 0.03 0.30 -0.31 -0.03 -0.09 0.05 0.00 0.21 -0.11 15 1 0.00 -0.10 0.15 0.02 -0.27 0.17 -0.01 -0.22 0.15 16 6 -0.04 0.02 0.01 -0.01 0.02 0.09 -0.01 0.01 -0.01 17 1 0.03 -0.30 -0.31 0.03 -0.09 -0.05 0.00 0.21 0.11 18 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 0.01 -0.22 -0.15 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 0.00 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 -- 1338.1096 1348.1460 1372.8081 Red. masses -- 1.3025 1.3189 1.6617 Frc consts -- 1.3741 1.4123 1.8451 IR Inten -- 0.7064 0.0025 0.3740 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 6 0.02 0.04 -0.01 0.03 0.02 -0.01 0.02 0.01 -0.01 3 6 0.05 0.01 0.01 -0.04 0.01 -0.05 -0.09 -0.05 0.01 4 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 0.12 0.00 5 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 -0.12 0.00 6 6 -0.05 0.01 -0.01 0.04 0.01 0.05 -0.09 0.05 0.01 7 1 -0.34 0.00 -0.04 0.13 0.00 0.35 0.47 -0.04 0.00 8 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 0.03 0.03 -0.03 9 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 0.03 -0.03 -0.03 10 1 0.13 0.43 -0.17 0.07 -0.14 0.06 -0.06 -0.34 0.20 11 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 -0.06 0.34 0.20 12 1 0.34 0.00 0.04 -0.13 0.00 -0.35 0.47 0.04 0.00 13 6 0.00 -0.02 0.03 0.00 -0.07 0.06 0.01 -0.05 0.02 14 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 0.08 -0.06 15 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 0.01 0.19 -0.19 16 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 0.01 0.05 0.02 17 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 -0.08 -0.06 18 1 0.01 0.15 0.12 0.00 0.18 0.17 0.01 -0.19 -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 -- 1379.6221 1394.5136 1397.2414 Red. masses -- 1.2489 1.4837 1.3180 Frc consts -- 1.4006 1.7000 1.5160 IR Inten -- 8.2796 0.2802 1.3846 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 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 3 6 0.02 -0.03 0.02 0.07 0.01 -0.06 0.01 0.00 -0.08 4 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 -0.03 0.05 0.00 5 6 -0.06 0.02 -0.01 0.06 0.02 0.02 -0.03 -0.05 0.00 6 6 0.02 0.03 0.02 -0.07 0.01 0.06 0.01 0.00 -0.08 7 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 0.08 -0.01 0.43 8 1 0.00 -0.02 0.00 0.10 0.25 -0.05 -0.02 -0.02 0.00 9 1 0.00 0.02 0.00 -0.10 0.25 0.05 -0.02 0.02 0.00 10 1 0.57 0.06 -0.04 0.52 -0.13 0.05 0.42 -0.14 0.08 11 1 0.57 -0.06 -0.04 -0.52 -0.13 -0.05 0.42 0.14 0.08 12 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 0.08 0.01 0.43 13 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 14 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 -0.03 -0.11 0.15 15 1 0.01 0.13 -0.10 0.01 0.10 -0.10 0.01 -0.14 0.19 16 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 17 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 -0.03 0.11 0.15 18 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 0.01 0.14 0.19 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 0.01 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.18 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 -0.03 46 47 48 A A A Frequencies -- 1410.5956 1457.6110 1523.1660 Red. masses -- 1.5008 1.2767 1.0745 Frc consts -- 1.7595 1.5982 1.4687 IR Inten -- 0.5826 9.2107 1.1281 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 6 -0.08 -0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 4 6 0.05 -0.04 0.03 0.05 0.02 -0.01 0.00 0.00 0.00 5 6 -0.05 -0.04 -0.03 -0.05 0.02 0.01 0.00 0.00 0.00 6 6 -0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 7 1 -0.05 0.05 0.01 0.05 0.00 0.00 0.00 0.01 0.01 8 1 0.20 0.43 -0.11 -0.01 -0.02 0.00 0.01 0.01 0.00 9 1 -0.20 0.43 0.11 0.01 -0.02 0.00 -0.01 0.01 0.00 10 1 -0.34 0.20 -0.07 -0.18 -0.08 0.03 -0.01 0.00 0.00 11 1 0.34 0.20 0.07 0.18 -0.08 -0.03 0.01 0.00 0.00 12 1 0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 13 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 14 1 0.01 0.16 -0.11 0.00 0.01 -0.01 0.32 -0.24 -0.28 15 1 0.01 0.16 -0.11 0.00 0.01 0.00 -0.29 -0.27 -0.32 16 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 17 1 -0.01 0.16 0.11 0.00 0.01 0.01 -0.32 -0.24 0.28 18 1 -0.01 0.16 0.11 0.00 0.01 0.00 0.29 -0.27 0.32 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 -- 1540.9228 1590.0966 1688.5137 Red. masses -- 1.0979 1.0941 5.7194 Frc consts -- 1.5360 1.6299 9.6076 IR Inten -- 6.4714 4.8807 1.0686 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 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 7 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 10 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 11 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 12 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 13 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 14 1 -0.32 0.24 0.27 -0.05 0.04 0.05 -0.04 0.00 0.05 15 1 0.29 0.26 0.31 0.05 0.05 0.04 0.04 0.01 0.06 16 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 17 1 -0.32 -0.24 0.27 -0.05 -0.04 0.05 -0.04 0.00 0.05 18 1 0.29 -0.26 0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 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 -- 2984.5339 3066.5743 3070.2659 Red. masses -- 1.0698 1.0607 1.0960 Frc consts -- 5.6143 5.8771 6.0873 IR Inten -- 101.5655 16.4469 89.0582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 0.05 0.11 11 1 0.00 0.01 -0.01 0.00 -0.03 0.07 0.00 -0.05 0.11 12 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 -0.03 -0.01 -0.02 15 1 -0.01 0.00 0.01 0.40 -0.16 -0.19 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.40 -0.17 0.26 -0.03 0.01 -0.02 18 1 -0.01 0.00 0.01 -0.40 -0.16 0.19 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 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 0.19 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 55 56 57 A A A Frequencies -- 3074.0169 3076.2671 3087.5814 Red. masses -- 1.0873 1.0625 1.0869 Frc consts -- 6.0535 5.9243 6.1050 IR Inten -- 1.7261 34.0207 74.7338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 5 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 6 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 7 1 0.00 -0.13 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 1 -0.01 0.26 0.64 0.00 -0.02 -0.04 -0.01 0.23 0.57 11 1 0.01 0.26 -0.64 0.00 0.02 -0.04 -0.01 -0.23 0.57 12 1 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 13 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 14 1 -0.06 -0.02 -0.04 0.38 0.16 0.24 0.09 0.04 0.06 15 1 0.05 -0.02 -0.03 -0.39 0.16 0.18 -0.07 0.03 0.04 16 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 17 1 0.06 -0.02 0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 18 1 -0.05 -0.02 0.03 -0.39 -0.16 0.18 -0.07 -0.03 0.04 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 0.01 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 0.01 23 1 0.00 0.00 0.00 -0.06 0.00 -0.01 0.15 0.00 0.04 58 59 60 A A A Frequencies -- 3096.0646 3099.7542 3100.6386 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1332 6.2647 6.1613 IR Inten -- 81.4234 0.0845 5.9067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 6 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 7 1 -0.02 0.68 0.01 0.00 0.02 0.00 -0.02 0.60 0.01 8 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 9 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 10 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 0.12 0.29 11 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 12 1 0.02 0.68 -0.01 0.00 0.02 0.00 -0.02 -0.60 0.01 13 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 14 1 0.05 0.02 0.03 0.37 0.17 0.25 -0.09 -0.04 -0.06 15 1 -0.07 0.03 0.04 0.43 -0.19 -0.22 0.11 -0.04 -0.05 16 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 17 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 -0.09 0.04 -0.06 18 1 0.07 0.03 -0.04 -0.43 -0.19 0.22 0.11 0.04 -0.05 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 -- 3119.1526 3183.1312 3205.4129 Red. masses -- 1.1058 1.0857 1.1017 Frc consts -- 6.3386 6.4811 6.6691 IR Inten -- 41.3587 8.3882 31.6067 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 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 9 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 10 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 12 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 0.17 0.25 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.42 -0.18 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.38 -0.17 0.25 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.42 0.18 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.311541528.266601667.71615 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) 0.09653 0.05667 0.05194 Rotational constants (GHZ): 2.01128 1.18091 1.08216 Zero-point vibrational energy 525847.9 (Joules/Mol) 125.68066 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.51 230.63 340.19 359.83 503.43 (Kelvin) 527.87 571.64 703.71 840.83 893.60 919.10 1031.65 1070.09 1141.62 1147.00 1198.03 1201.55 1252.16 1370.13 1385.28 1387.20 1420.56 1438.00 1474.88 1481.65 1513.69 1534.42 1571.63 1607.70 1637.09 1661.76 1682.38 1713.56 1738.30 1754.01 1825.28 1854.80 1875.09 1907.96 1925.24 1939.68 1975.16 1984.97 2006.39 2010.32 2029.53 2097.17 2191.49 2217.04 2287.79 2429.39 4294.07 4412.11 4417.42 4422.82 4426.06 4442.34 4454.54 4459.85 4461.12 4487.76 4579.81 4611.87 Zero-point correction= 0.200285 (Hartree/Particle) Thermal correction to Energy= 0.208329 Thermal correction to Enthalpy= 0.209274 Thermal correction to Gibbs Free Energy= 0.167566 Sum of electronic and zero-point Energies= -500.384595 Sum of electronic and thermal Energies= -500.376551 Sum of electronic and thermal Enthalpies= -500.375607 Sum of electronic and thermal Free Energies= -500.417314 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.729 33.761 87.780 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.216 Vibrational 128.951 27.799 17.597 Vibration 1 0.606 1.942 3.278 Vibration 2 0.622 1.891 2.546 Vibration 3 0.655 1.785 1.830 Vibration 4 0.663 1.763 1.730 Vibration 5 0.727 1.575 1.167 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 0.841497D-77 -77.074948 -177.471625 Total V=0 0.112074D+16 15.049506 34.652767 Vib (Bot) 0.210860D-90 -90.676006 -208.789219 Vib (Bot) 1 0.187100D+01 0.272074 0.626475 Vib (Bot) 2 0.126108D+01 0.100744 0.231972 Vib (Bot) 3 0.830637D+00 -0.080589 -0.185563 Vib (Bot) 4 0.780346D+00 -0.107713 -0.248018 Vib (Bot) 5 0.527322D+00 -0.277924 -0.639944 Vib (Bot) 6 0.497274D+00 -0.303404 -0.698613 Vib (Bot) 7 0.449492D+00 -0.347278 -0.799637 Vib (Bot) 8 0.339262D+00 -0.469465 -1.080983 Vib (Bot) 9 0.259596D+00 -0.585702 -1.348628 Vib (V=0) 0.280833D+02 1.448448 3.335174 Vib (V=0) 1 0.243666D+01 0.386795 0.890628 Vib (V=0) 2 0.185659D+01 0.268716 0.618741 Vib (V=0) 3 0.146951D+01 0.167174 0.384932 Vib (V=0) 4 0.142679D+01 0.154360 0.355427 Vib (V=0) 5 0.122668D+01 0.088732 0.204314 Vib (V=0) 6 0.120518D+01 0.081053 0.186631 Vib (V=0) 7 0.117234D+01 0.069054 0.159003 Vib (V=0) 8 0.110423D+01 0.043061 0.099152 Vib (V=0) 9 0.106337D+01 0.026686 0.061447 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541351D+06 5.733479 13.201823 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014185 0.000018829 -0.000016382 2 6 -0.000014063 -0.000018794 -0.000016306 3 6 0.000037080 -0.000000398 0.000045754 4 6 0.000013715 0.000023363 -0.000001777 5 6 0.000013722 -0.000023364 -0.000001765 6 6 0.000037124 0.000000385 0.000045837 7 1 -0.000004521 0.000001261 0.000000055 8 1 0.000000813 -0.000001268 -0.000004818 9 1 0.000000838 0.000001254 -0.000004807 10 1 -0.000004133 0.000004149 -0.000000049 11 1 -0.000004145 -0.000004164 -0.000000043 12 1 -0.000004515 -0.000001255 0.000000048 13 6 -0.000010147 -0.000012347 -0.000021521 14 1 0.000002070 -0.000003400 -0.000003039 15 1 0.000008532 0.000003977 0.000005266 16 6 -0.000010142 0.000012353 -0.000021451 17 1 0.000002076 0.000003389 -0.000003054 18 1 0.000008533 -0.000003981 0.000005248 19 8 -0.000013198 0.000002945 -0.000008598 20 8 -0.000013205 -0.000002964 -0.000008531 21 6 -0.000028783 0.000000037 0.000012360 22 1 0.000003084 0.000000003 0.000004270 23 1 -0.000006553 -0.000000012 -0.000006697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045837 RMS 0.000014015 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028314 RMS 0.000006574 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 --- 0.00337 0.00351 0.00384 0.01035 0.01352 Eigenvalues --- 0.01987 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03851 0.04036 0.04109 0.04338 0.04516 Eigenvalues --- 0.04586 0.04915 0.05683 0.06116 0.06570 Eigenvalues --- 0.06856 0.06869 0.07966 0.08249 0.08576 Eigenvalues --- 0.08621 0.08874 0.09555 0.09871 0.10194 Eigenvalues --- 0.10737 0.11118 0.11246 0.11536 0.12613 Eigenvalues --- 0.17424 0.18016 0.19615 0.19851 0.22184 Eigenvalues --- 0.23005 0.23858 0.24781 0.25532 0.26824 Eigenvalues --- 0.27085 0.29644 0.30018 0.31802 0.32110 Eigenvalues --- 0.33360 0.33491 0.33693 0.33893 0.33940 Eigenvalues --- 0.34038 0.34184 0.34444 0.35098 0.35944 Eigenvalues --- 0.36039 0.39401 0.53337 Angle between quadratic step and forces= 65.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013251 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53141 -0.00001 0.00000 -0.00003 -0.00003 2.53139 R2 2.86188 0.00002 0.00000 0.00012 0.00012 2.86200 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.86188 0.00002 0.00000 0.00012 0.00012 2.86200 R5 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R6 2.93148 -0.00002 0.00000 -0.00003 -0.00003 2.93146 R7 2.06746 0.00000 0.00000 0.00001 0.00001 2.06746 R8 2.93701 -0.00002 0.00000 -0.00014 -0.00014 2.93687 R9 2.93808 0.00002 0.00000 0.00014 0.00014 2.93822 R10 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 R11 2.69861 -0.00003 0.00000 -0.00008 -0.00008 2.69854 R12 2.93148 -0.00002 0.00000 -0.00003 -0.00003 2.93146 R13 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 R14 2.69861 -0.00003 0.00000 -0.00008 -0.00008 2.69854 R15 2.06746 0.00000 0.00000 0.00001 0.00001 2.06746 R16 2.93701 -0.00002 0.00000 -0.00014 -0.00014 2.93687 R17 2.06838 0.00000 0.00000 -0.00001 -0.00001 2.06838 R18 2.06890 0.00001 0.00000 0.00003 0.00003 2.06892 R19 2.93749 0.00001 0.00000 0.00003 0.00003 2.93752 R20 2.06838 0.00000 0.00000 -0.00001 -0.00001 2.06838 R21 2.06890 0.00001 0.00000 0.00003 0.00003 2.06892 R22 2.66938 -0.00001 0.00000 -0.00001 -0.00001 2.66936 R23 2.66938 -0.00001 0.00000 -0.00001 -0.00001 2.66936 R24 2.08345 0.00000 0.00000 0.00000 0.00000 2.08345 R25 2.07264 0.00000 0.00000 -0.00002 -0.00002 2.07262 A1 1.99684 0.00000 0.00000 -0.00001 -0.00001 1.99683 A2 2.16225 0.00000 0.00000 0.00000 0.00000 2.16225 A3 2.12400 0.00000 0.00000 0.00001 0.00001 2.12401 A4 1.99684 0.00000 0.00000 -0.00001 -0.00001 1.99683 A5 2.16225 0.00000 0.00000 0.00000 0.00000 2.16225 A6 2.12400 0.00000 0.00000 0.00001 0.00001 2.12401 A7 1.85625 -0.00001 0.00000 -0.00014 -0.00014 1.85611 A8 1.96777 0.00000 0.00000 -0.00007 -0.00007 1.96770 A9 1.88601 0.00000 0.00000 0.00006 0.00006 1.88607 A10 1.91859 0.00000 0.00000 0.00003 0.00003 1.91862 A11 1.89984 0.00000 0.00000 0.00010 0.00010 1.89995 A12 1.93272 0.00000 0.00000 0.00001 0.00001 1.93273 A13 1.91144 0.00000 0.00000 -0.00002 -0.00002 1.91142 A14 1.91032 0.00000 0.00000 -0.00003 -0.00003 1.91030 A15 1.98826 -0.00001 0.00000 0.00000 0.00000 1.98825 A16 1.95298 0.00000 0.00000 0.00004 0.00004 1.95302 A17 1.83116 0.00000 0.00000 -0.00003 -0.00003 1.83113 A18 1.86928 0.00000 0.00000 0.00004 0.00004 1.86932 A19 1.91144 0.00000 0.00000 -0.00002 -0.00002 1.91142 A20 1.95298 0.00000 0.00000 0.00004 0.00004 1.95302 A21 1.83116 0.00000 0.00000 -0.00003 -0.00003 1.83113 A22 1.91032 0.00000 0.00000 -0.00003 -0.00003 1.91030 A23 1.98826 -0.00001 0.00000 0.00000 0.00000 1.98825 A24 1.86928 0.00000 0.00000 0.00004 0.00004 1.86932 A25 1.85625 -0.00001 0.00000 -0.00014 -0.00014 1.85611 A26 1.96777 0.00000 0.00000 -0.00007 -0.00007 1.96770 A27 1.88601 0.00000 0.00000 0.00006 0.00006 1.88607 A28 1.91859 0.00000 0.00000 0.00003 0.00003 1.91862 A29 1.89984 0.00000 0.00000 0.00010 0.00010 1.89995 A30 1.93272 0.00000 0.00000 0.00001 0.00001 1.93273 A31 1.90208 0.00000 0.00000 0.00000 0.00000 1.90208 A32 1.90246 0.00000 0.00000 0.00004 0.00004 1.90250 A33 1.91088 0.00000 0.00000 0.00001 0.00001 1.91089 A34 1.86647 0.00000 0.00000 -0.00001 -0.00001 1.86646 A35 1.93625 0.00000 0.00000 0.00004 0.00004 1.93630 A36 1.94465 -0.00001 0.00000 -0.00009 -0.00009 1.94456 A37 1.91088 0.00000 0.00000 0.00001 0.00001 1.91089 A38 1.90208 0.00000 0.00000 0.00000 0.00000 1.90208 A39 1.90246 0.00000 0.00000 0.00004 0.00004 1.90250 A40 1.93625 0.00000 0.00000 0.00004 0.00004 1.93630 A41 1.94465 -0.00001 0.00000 -0.00009 -0.00009 1.94456 A42 1.86647 0.00000 0.00000 -0.00001 -0.00001 1.86646 A43 1.90405 -0.00001 0.00000 -0.00005 -0.00005 1.90401 A44 1.90405 -0.00001 0.00000 -0.00005 -0.00005 1.90401 A45 1.89029 0.00001 0.00000 -0.00002 -0.00002 1.89027 A46 1.92831 0.00000 0.00000 0.00006 0.00006 1.92838 A47 1.90348 -0.00001 0.00000 -0.00007 -0.00007 1.90341 A48 1.92831 0.00000 0.00000 0.00006 0.00006 1.92838 A49 1.90348 -0.00001 0.00000 -0.00007 -0.00007 1.90341 A50 1.90957 0.00000 0.00000 0.00002 0.00002 1.90958 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12610 0.00000 0.00000 -0.00019 -0.00019 -3.12629 D3 3.12610 0.00000 0.00000 0.00019 0.00019 3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.02915 -0.00001 0.00000 -0.00013 -0.00013 -1.02928 D6 -3.13301 0.00000 0.00000 -0.00004 -0.00004 -3.13305 D7 1.00832 0.00000 0.00000 -0.00005 -0.00005 1.00827 D8 2.12756 -0.00001 0.00000 -0.00032 -0.00032 2.12724 D9 0.02370 0.00000 0.00000 -0.00022 -0.00022 0.02348 D10 -2.11816 0.00000 0.00000 -0.00024 -0.00024 -2.11840 D11 1.02915 0.00001 0.00000 0.00013 0.00013 1.02928 D12 3.13301 0.00000 0.00000 0.00004 0.00004 3.13305 D13 -1.00832 0.00000 0.00000 0.00005 0.00005 -1.00827 D14 -2.12756 0.00001 0.00000 0.00032 0.00032 -2.12724 D15 -0.02370 0.00000 0.00000 0.00022 0.00022 -0.02348 D16 2.11816 0.00000 0.00000 0.00024 0.00024 2.11840 D17 -0.97523 -0.00001 0.00000 -0.00011 -0.00011 -0.97534 D18 1.17176 0.00000 0.00000 -0.00009 -0.00009 1.17167 D19 -3.01952 0.00000 0.00000 -0.00006 -0.00006 -3.01958 D20 -3.11051 0.00000 0.00000 0.00003 0.00003 -3.11048 D21 -0.96352 0.00000 0.00000 0.00006 0.00006 -0.96346 D22 1.12838 0.00000 0.00000 0.00009 0.00009 1.12847 D23 1.05296 0.00000 0.00000 -0.00007 -0.00007 1.05290 D24 -3.08323 0.00000 0.00000 -0.00004 -0.00004 -3.08327 D25 -0.99133 0.00000 0.00000 -0.00001 -0.00001 -0.99134 D26 0.95639 0.00000 0.00000 -0.00003 -0.00003 0.95636 D27 -1.16428 0.00000 0.00000 -0.00010 -0.00010 -1.16438 D28 3.08765 -0.00001 0.00000 -0.00011 -0.00011 3.08754 D29 -1.05261 0.00000 0.00000 0.00005 0.00005 -1.05257 D30 3.10989 0.00000 0.00000 -0.00002 -0.00002 3.10988 D31 1.07864 0.00000 0.00000 -0.00003 -0.00003 1.07861 D32 3.11951 0.00000 0.00000 -0.00007 -0.00007 3.11944 D33 0.99883 0.00000 0.00000 -0.00013 -0.00013 0.99870 D34 -1.03242 0.00000 0.00000 -0.00014 -0.00014 -1.03256 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.12151 0.00000 0.00000 -0.00002 -0.00002 2.12149 D37 -2.14075 0.00001 0.00000 0.00003 0.00003 -2.14072 D38 -2.12151 0.00000 0.00000 0.00002 0.00002 -2.12149 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.02093 0.00001 0.00000 0.00005 0.00005 2.02097 D41 2.14075 -0.00001 0.00000 -0.00003 -0.00003 2.14072 D42 -2.02092 -0.00001 0.00000 -0.00005 -0.00005 -2.02097 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.88948 -0.00001 0.00000 -0.00030 -0.00030 1.88918 D45 -0.20075 0.00000 0.00000 -0.00025 -0.00025 -0.20101 D46 -2.27881 -0.00001 0.00000 -0.00031 -0.00031 -2.27911 D47 0.97523 0.00001 0.00000 0.00012 0.00012 0.97534 D48 3.11051 0.00000 0.00000 -0.00003 -0.00003 3.11048 D49 -1.05296 0.00000 0.00000 0.00007 0.00007 -1.05290 D50 -1.17176 0.00000 0.00000 0.00009 0.00009 -1.17167 D51 0.96352 0.00000 0.00000 -0.00006 -0.00006 0.96346 D52 3.08323 0.00000 0.00000 0.00004 0.00004 3.08327 D53 3.01952 0.00000 0.00000 0.00006 0.00006 3.01958 D54 -1.12838 0.00000 0.00000 -0.00009 -0.00009 -1.12847 D55 0.99133 0.00000 0.00000 0.00002 0.00002 0.99134 D56 0.20075 0.00000 0.00000 0.00026 0.00026 0.20101 D57 -1.88948 0.00001 0.00000 0.00030 0.00030 -1.88918 D58 2.27881 0.00001 0.00000 0.00031 0.00031 2.27911 D59 1.16428 0.00000 0.00000 0.00010 0.00010 1.16438 D60 -3.08765 0.00001 0.00000 0.00011 0.00011 -3.08754 D61 -0.95639 0.00000 0.00000 0.00003 0.00003 -0.95636 D62 -3.10989 0.00000 0.00000 0.00002 0.00002 -3.10988 D63 -1.07864 0.00000 0.00000 0.00003 0.00003 -1.07861 D64 1.05261 0.00000 0.00000 -0.00005 -0.00005 1.05257 D65 -0.99883 0.00000 0.00000 0.00013 0.00013 -0.99870 D66 1.03242 0.00000 0.00000 0.00014 0.00014 1.03256 D67 -3.11951 0.00000 0.00000 0.00007 0.00007 -3.11944 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.09995 0.00000 0.00000 0.00004 0.00004 2.09998 D70 -2.10579 0.00000 0.00000 0.00000 0.00000 -2.10580 D71 -2.09995 0.00000 0.00000 -0.00004 -0.00004 -2.09998 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07745 0.00000 0.00000 -0.00004 -0.00004 2.07741 D74 2.10579 0.00000 0.00000 0.00000 0.00000 2.10580 D75 -2.07745 0.00000 0.00000 0.00004 0.00004 -2.07741 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33527 -0.00001 0.00000 -0.00043 -0.00043 -0.33571 D78 1.77895 0.00000 0.00000 -0.00033 -0.00033 1.77862 D79 -2.40473 0.00000 0.00000 -0.00031 -0.00031 -2.40504 D80 0.33527 0.00001 0.00000 0.00043 0.00043 0.33571 D81 -1.77895 0.00000 0.00000 0.00033 0.00033 -1.77862 D82 2.40474 0.00000 0.00000 0.00031 0.00031 2.40504 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-2.601303D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5144 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5513 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5542 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5548 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0943 -DE/DX = 0.0 ! ! R11 R(4,20) 1.428 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5513 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0943 -DE/DX = 0.0 ! ! R14 R(5,19) 1.428 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,13) 1.5542 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0945 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0948 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5545 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0945 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0948 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4126 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4126 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1025 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4103 -DE/DX = 0.0 ! ! A2 A(2,1,9) 123.8876 -DE/DX = 0.0 ! ! A3 A(6,1,9) 121.696 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4103 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.8876 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.696 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.3553 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.7447 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.0602 -DE/DX = 0.0 ! ! A10 A(4,3,7) 109.927 -DE/DX = 0.0 ! ! A11 A(4,3,16) 108.853 -DE/DX = 0.0 ! ! A12 A(7,3,16) 110.7365 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.5175 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4535 -DE/DX = 0.0 ! ! A15 A(3,4,20) 113.9188 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.8976 -DE/DX = 0.0 ! ! A17 A(5,4,20) 104.9178 -DE/DX = 0.0 ! ! A18 A(10,4,20) 107.1021 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.5175 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.8976 -DE/DX = 0.0 ! ! A21 A(4,5,19) 104.9178 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4535 -DE/DX = 0.0 ! ! A23 A(6,5,19) 113.9187 -DE/DX = 0.0 ! ! A24 A(11,5,19) 107.1021 -DE/DX = 0.0 ! ! A25 A(1,6,5) 106.3554 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.7447 -DE/DX = 0.0 ! ! A27 A(1,6,13) 108.0602 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.927 -DE/DX = 0.0 ! ! A29 A(5,6,13) 108.853 -DE/DX = 0.0 ! ! A30 A(12,6,13) 110.7365 -DE/DX = 0.0 ! ! A31 A(6,13,14) 108.981 -DE/DX = 0.0 ! ! A32 A(6,13,15) 109.0031 -DE/DX = 0.0 ! ! A33 A(6,13,16) 109.4853 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.941 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.939 -DE/DX = 0.0 ! ! A36 A(15,13,16) 111.4201 -DE/DX = 0.0 ! ! A37 A(3,16,13) 109.4854 -DE/DX = 0.0 ! ! A38 A(3,16,17) 108.981 -DE/DX = 0.0 ! ! A39 A(3,16,18) 109.0031 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.939 -DE/DX = 0.0 ! ! A41 A(13,16,18) 111.4201 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.941 -DE/DX = 0.0 ! ! A43 A(5,19,21) 109.0943 -DE/DX = 0.0 ! ! A44 A(4,20,21) 109.0942 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3056 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4842 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0614 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4842 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0614 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.4101 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.1123 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 179.1123 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -58.9657 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5081 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) 57.7726 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 121.9004 -DE/DX = 0.0 ! ! D9 D(9,1,6,12) 1.358 -DE/DX = 0.0 ! ! D10 D(9,1,6,13) -121.3614 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 58.9657 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 179.5081 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -57.7726 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.9004 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -1.358 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 121.3614 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -55.8766 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 67.1371 -DE/DX = 0.0 ! ! D19 D(2,3,4,20) -173.0059 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -178.2193 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -55.2057 -DE/DX = 0.0 ! ! D22 D(7,3,4,20) 64.6514 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 60.3303 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -176.656 -DE/DX = 0.0 ! ! D25 D(16,3,4,20) -56.799 -DE/DX = 0.0 ! ! D26 D(2,3,16,13) 54.7973 -DE/DX = 0.0 ! ! D27 D(2,3,16,17) -66.7085 -DE/DX = 0.0 ! ! D28 D(2,3,16,18) 176.9093 -DE/DX = 0.0 ! ! D29 D(4,3,16,13) -60.3104 -DE/DX = 0.0 ! ! D30 D(4,3,16,17) 178.1838 -DE/DX = 0.0 ! ! D31 D(4,3,16,18) 61.8016 -DE/DX = 0.0 ! ! D32 D(7,3,16,13) 178.7345 -DE/DX = 0.0 ! ! D33 D(7,3,16,17) 57.2287 -DE/DX = 0.0 ! ! D34 D(7,3,16,18) -59.1535 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 121.5536 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -122.6559 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -121.5535 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D40 D(10,4,5,19) 115.7905 -DE/DX = 0.0 ! ! D41 D(20,4,5,6) 122.6561 -DE/DX = 0.0 ! ! D42 D(20,4,5,11) -115.7903 -DE/DX = 0.0 ! ! D43 D(20,4,5,19) 0.0001 -DE/DX = 0.0 ! ! D44 D(3,4,20,21) 108.2591 -DE/DX = 0.0 ! ! D45 D(5,4,20,21) -11.5023 -DE/DX = 0.0 ! ! D46 D(10,4,20,21) -130.5661 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 55.8765 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 178.2193 -DE/DX = 0.0 ! ! D49 D(4,5,6,13) -60.3304 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -67.1371 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 55.2056 -DE/DX = 0.0 ! ! D52 D(11,5,6,13) 176.656 -DE/DX = 0.0 ! ! D53 D(19,5,6,1) 173.0058 -DE/DX = 0.0 ! ! D54 D(19,5,6,12) -64.6514 -DE/DX = 0.0 ! ! D55 D(19,5,6,13) 56.7989 -DE/DX = 0.0 ! ! D56 D(4,5,19,21) 11.5022 -DE/DX = 0.0 ! ! D57 D(6,5,19,21) -108.2593 -DE/DX = 0.0 ! ! D58 D(11,5,19,21) 130.5659 -DE/DX = 0.0 ! ! D59 D(1,6,13,14) 66.7085 -DE/DX = 0.0 ! ! D60 D(1,6,13,15) -176.9093 -DE/DX = 0.0 ! ! D61 D(1,6,13,16) -54.7973 -DE/DX = 0.0 ! ! D62 D(5,6,13,14) -178.1838 -DE/DX = 0.0 ! ! D63 D(5,6,13,15) -61.8016 -DE/DX = 0.0 ! ! D64 D(5,6,13,16) 60.3104 -DE/DX = 0.0 ! ! D65 D(12,6,13,14) -57.2287 -DE/DX = 0.0 ! ! D66 D(12,6,13,15) 59.1535 -DE/DX = 0.0 ! ! D67 D(12,6,13,16) -178.7345 -DE/DX = 0.0 ! ! D68 D(6,13,16,3) 0.0 -DE/DX = 0.0 ! ! D69 D(6,13,16,17) 120.3181 -DE/DX = 0.0 ! ! D70 D(6,13,16,18) -120.653 -DE/DX = 0.0 ! ! D71 D(14,13,16,3) -120.3181 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0289 -DE/DX = 0.0 ! ! D74 D(15,13,16,3) 120.653 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.0289 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D77 D(5,19,21,20) -19.2097 -DE/DX = 0.0 ! ! D78 D(5,19,21,22) 101.9262 -DE/DX = 0.0 ! ! D79 D(5,19,21,23) -137.7811 -DE/DX = 0.0 ! ! D80 D(4,20,21,19) 19.2097 -DE/DX = 0.0 ! ! D81 D(4,20,21,22) -101.9262 -DE/DX = 0.0 ! ! D82 D(4,20,21,23) 137.7812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-117|Freq|RB3LYP|6-31G(d)|C9H12O2|SL8514|02- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||ex2 exo product b3lyp 6-31gd 2||0,1|C,-2.0155434479,-0.669 8310828,-0.7268327068|C,-2.0155543626,0.6697355708,-0.7268906161|C,-0. 8201306495,1.2956451848,-0.0393402895|C,0.4355082041,0.7773511025,-0.7 884693935|C,0.4355210302,-0.7774125072,-0.78840159|C,-0.8201098367,-1. 2956619795,-0.0392283045|H,-0.8433725579,2.3891996237,-0.0627436952|H, -2.8045546776,1.2757226839,-1.1645998447|H,-2.804534133,-1.2758685955, -1.1644895848|H,0.4484748624,1.1854289938,-1.8037641889|H,0.4484956717 ,-1.1855786375,-1.803660826|H,-0.8433342371,-2.3892188197,-0.062537031 3|C,-0.7807140151,-0.7771716225,1.4254020911|H,-1.6489661039,-1.168315 8308,1.9649991555|H,0.1097262117,-1.1769734221,1.9212766557|C,-0.78072 64872,0.7772821184,1.425334813|H,-1.6489848284,1.1684591056,1.96489812 02|H,0.109707219,1.1771411218,1.9211750289|O,1.6702160764,-1.145000192 7,-0.1721878588|O,1.6701980251,1.1450128038,-0.1722894848|C,2.25216196 88,0.000036952,0.4156840854|H,2.0873610815,0.0000839049,1.5058117402|H ,3.3294829863,0.0000365244,0.2099127251||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-500.5848803|RMSD=3.195e-009|RMSF=1.402e-005|ZeroPoint=0.2002 849|Thermal=0.2083294|Dipole=-0.5502728,-0.0000035,0.0222686|DipoleDer iv=0.0399708,0.0100326,0.1426317,-0.024943,0.0020528,-0.0234304,0.1767 525,-0.0280083,-0.1292381,0.0399704,-0.0100196,0.142632,0.0249591,0.00 20573,0.0234214,0.1767499,0.0279997,-0.1292426,-0.0910562,0.0105819,-0 .0348597,0.0368359,0.2105054,0.0048353,-0.0341953,-0.0067869,0.0171386 ,0.8034583,-0.0130493,0.1221949,0.0832666,0.1311651,0.0326611,0.109738 2,-0.0758461,0.3848931,0.8034586,0.013071,0.1221946,-0.0832459,0.13116 75,-0.032637,0.1097449,0.0758703,0.38489,-0.0910552,-0.0105898,-0.0348 588,-0.0368438,0.210505,-0.0048528,-0.0341923,0.0067697,0.0171383,0.01 95074,0.0051039,-0.0000449,0.0082104,-0.1712555,0.008875,0.0099302,0.0 155547,0.013008,-0.0518841,0.057225,-0.0993737,0.0620893,-0.0012136,0. 0336298,-0.097418,0.029011,0.0736331,-0.0518823,-0.0572345,-0.0993683, -0.0620986,-0.001221,-0.033625,-0.0974122,-0.0290061,0.0736385,-0.0379 346,0.0134829,0.0018689,-0.0014931,-0.0038391,0.0504543,0.0061172,0.07 82736,-0.1577261,-0.0379345,-0.0134832,0.0018711,0.0014932,-0.0038505, -0.0504678,0.0061185,-0.078287,-0.1577151,0.0195076,-0.0051009,-0.0000 444,-0.0082065,-0.1712579,-0.0088591,0.0099312,-0.0155386,0.0130102,0. 1124159,0.0451172,-0.0180379,0.028797,0.0231723,0.0118666,0.0087972,-0 .0323741,0.0816282,-0.0738318,-0.0810718,0.1103196,-0.0351777,-0.01523 53,0.0323754,0.0768834,0.0283593,-0.028055,-0.055861,0.0736341,-0.1053 288,0.0331014,0.0008462,0.0054508,-0.0910996,0.0457058,-0.0141602,0.11 24171,-0.0451173,-0.0180337,-0.0287947,0.0231729,-0.0118618,0.0087992, 0.0323794,0.0816265,-0.0738337,0.0810804,0.1103131,0.0351834,-0.015238 7,-0.0323747,0.0768809,-0.0283592,-0.0280497,-0.0558595,-0.0736442,-0. 1053224,-0.0331103,0.00084,-0.0054538,-0.091096,-0.0457086,-0.0141559, -0.9838486,-0.0624261,-0.2357253,-0.0598777,-0.5881481,-0.0870932,-0.3 242244,-0.0854565,-0.4994331,-0.9838509,0.0623987,-0.2357318,0.0598424 ,-0.5881309,0.0870973,-0.3242308,0.0854589,-0.499448,0.920424,0.000008 3,0.1688001,0.0000151,0.8340979,-0.0000014,0.3198192,-0.0000002,0.7672 509,-0.0216793,0.0000029,0.0616489,-0.0000019,-0.037511,-0.0000092,-0. 0473511,-0.0000101,-0.2572581,-0.2606182,-0.0000022,0.0022548,-0.00000 04,0.0273193,-0.0000009,0.0449573,-0.0000006,0.0066266|Polar=95.693685 9,0.0003792,87.4028876,7.1254594,-0.0002818,79.5068486|PG=C01 [X(C9H12 O2)]|NImag=0||0.48952196,0.08374496,0.82494476,0.19053085,0.04723820,0 .25256471,-0.09960991,0.00192853,-0.02426175,0.48952453,-0.00192358,-0 .53218731,-0.00075011,-0.08373408,0.82493391,-0.02426160,0.00078989,-0 .06766445,0.19053875,-0.04728471,0.25257284,0.00253368,-0.02093158,-0. 00121308,-0.14883334,-0.02709886,-0.04425743,0.42035423,-0.02894901,-0 .02063654,-0.01667284,-0.03563223,-0.11245856,-0.02085731,0.01351354,0 .65560721,0.00055755,-0.01284507,0.00299172,-0.04676547,-0.01737386,-0 .08964471,0.01708058,0.01115144,0.41570025,0.00005238,0.00223749,0.000 32198,-0.03582457,-0.00456497,-0.00001121,-0.10010098,0.02812543,0.041 00586,0.44523705,-0.00254209,-0.00420495,0.00010224,-0.00606135,0.0063 3185,0.01076568,0.01615570,-0.09496333,-0.01531170,-0.01953707,0.47337 566,-0.00256274,-0.00315954,0.00014017,-0.01072179,0.00745383,0.006229 86,0.03115272,-0.01296214,-0.10087716,0.01121139,-0.09201226,0.5899991 7,-0.03582472,0.00456428,-0.00001144,0.00005238,-0.00223740,0.00032218 ,0.00165184,0.02435910,0.00072040,-0.06114544,0.00772760,0.00992414,0. 44523634,0.00605974,0.00633045,-0.01076569,0.00254193,-0.00420468,-0.0 0010186,0.01343903,-0.01384826,-0.00413347,-0.00772532,-0.14413215,-0. 00201963,0.01953755,0.47339236,-0.01072222,-0.00745399,0.00623143,-0.0 0256302,0.00315986,0.00013991,-0.00126564,-0.01889978,0.00204261,0.009 92479,0.00202514,-0.08207966,0.01120789,0.09202258,0.58998308,-0.14883 449,0.02709454,-0.04426020,0.00253287,0.02093184,-0.00121515,-0.008959 99,-0.00084085,-0.00109154,0.00165246,-0.01343890,-0.00126480,-0.10010 035,-0.01615308,0.03115394,0.42035493,0.03562768,-0.11245428,0.0208586 3,0.02894943,-0.02063319,0.01667486,0.00084068,-0.00405427,-0.00033194 ,-0.02435881,-0.01384685,0.01890110,-0.02812197,-0.09496160,0.01296212 ,-0.01351589,0.65560485,-0.04676892,0.01737514,-0.08964804,0.00055484, 0.01284712,0.00298917,-0.00109162,0.00033138,-0.01026982,0.00072245,0. 00413485,0.00204061,0.04100808,0.01531184,-0.10087955,0.01708202,-0.01 117202,0.41570201,-0.00489088,-0.00121476,-0.00330337,0.00193463,-0.02 919167,0.00178500,-0.04986989,0.00692824,-0.00088730,-0.00126881,0.030 10781,-0.00017868,-0.00397046,-0.00070839,0.00340606,-0.00057146,0.000 02250,-0.00003002,0.05354007,-0.00220121,-0.00011884,-0.00130676,0.001 84972,-0.00957471,0.00098873,0.00523684,-0.31469699,0.00485701,-0.0005 0853,-0.01045172,0.00008309,0.00055508,0.00106193,-0.00136476,0.000022 07,0.00098788,-0.00000329,-0.00620043,0.33841420,-0.00328140,-0.000782 50,-0.00078560,0.00196448,-0.01608311,-0.00066350,-0.00047705,0.007166 60,-0.04908408,-0.00007873,-0.01790646,-0.00011326,0.00283466,0.000431 89,-0.00132487,0.00004893,-0.00011910,-0.00073887,0.00014708,-0.005722 81,0.05492319,0.00449392,-0.00202894,-0.00042968,-0.20153541,0.1157732 3,-0.09354703,-0.00926491,0.01291349,-0.00635672,-0.00019946,-0.000954 57,-0.00240014,0.00018412,-0.00108482,0.00039491,0.00393727,-0.0001078 0,-0.00398638,0.00119875,-0.00026003,0.00062899,0.20617814,0.02588169, -0.01118645,0.01453285,0.11227503,-0.14395933,0.06195340,-0.01076154,0 .01003349,-0.00523298,-0.00019982,-0.00066044,-0.00152212,-0.00110003, -0.00037766,0.00025226,-0.00199996,-0.00538065,-0.00155434,0.00083855, 0.00088512,0.00040760,-0.12397261,0.14989968,-0.00015062,-0.00129719,0 .00517215,-0.09334822,0.06426513,-0.08521863,-0.00770737,0.00732132,0. 00031527,0.00074812,-0.00137595,-0.00186709,-0.00032100,0.00083842,-0. 00063556,-0.00474184,-0.00012268,0.00883972,0.00062443,-0.00014422,0.0 0038101,0.10224513,-0.06871438,0.07882076,-0.20153174,-0.11578219,-0.0 9353601,0.00449430,0.00202915,-0.00042963,0.00393724,0.00010761,-0.003 98641,0.00018408,0.00108486,0.00039482,-0.00019948,0.00095437,-0.00240 024,-0.00926488,-0.01291435,-0.00635568,0.00016737,0.00009839,-0.00017 455,-0.00093949,-0.00044550,0.00326111,0.20617416,-0.11228398,-0.14397 385,-0.06194979,-0.02588146,-0.01118799,-0.01453145,0.00199970,-0.0053 8047,0.00155551,0.00110001,-0.00037771,-0.00025227,0.00019989,-0.00066 017,0.00152197,0.01076056,0.01003327,0.00523204,-0.00156319,-0.0005410 7,-0.00086484,0.00044574,0.00123786,0.00022455,0.12398231,0.14991551,- 0.09333747,-0.06426151,-0.08520772,-0.00014841,0.00129859,0.00517329,- 0.00474201,0.00012384,0.00883958,-0.00032108,-0.00083845,-0.00063547,0 .00074809,0.00137585,-0.00186733,-0.00770818,-0.00732228,0.00031546,-0 .00013831,0.00007545,0.00035626,0.00326108,-0.00022504,-0.00506677,0.1 0223330,0.06870986,0.07880889,0.00040850,-0.00008031,-0.00042070,0.001 32294,0.00102152,0.00135114,-0.00192153,-0.00919471,0.02468798,-0.0452 0161,-0.00521067,0.01694739,0.00095156,0.00026719,-0.00108011,0.000442 44,-0.00022788,-0.00002981,0.00098984,0.00020872,-0.00071613,-0.000240 36,-0.00008111,-0.00005492,-0.00008298,-0.00008114,0.00012860,0.064934 78,0.00027289,0.00010294,0.00004912,-0.00102679,-0.00008066,-0.0003957 3,0.00340557,0.00595245,-0.01238121,-0.00075764,-0.09062181,0.09624347 ,-0.00362596,-0.00964662,0.02702223,0.00136715,-0.00400707,-0.00062415 ,-0.00095808,0.00070804,0.00002898,-0.00003850,0.00007906,0.00015072,- 0.00011307,0.00008163,-0.00003123,0.00195958,0.09386553,-0.00061072,0. 00154402,0.00006498,-0.00138863,-0.00167287,0.00036664,0.00384443,0.00 713148,-0.01494189,0.01340825,0.09530302,-0.27349755,-0.00042819,-0.00 301890,0.00345217,0.00101306,-0.00036217,0.00073971,-0.00051432,-0.000 42413,0.00053983,0.00031905,0.00007758,0.00006328,0.00002642,0.0000295 1,0.00001579,-0.00431365,-0.09748825,0.29585760,0.00132295,-0.00102139 ,0.00135122,0.00040851,0.00008028,-0.00042070,0.00044245,0.00022795,-0 .00002984,0.00095151,-0.00026710,-0.00107965,-0.04520176,0.00521300,0. 01694880,-0.00192164,0.00919674,0.02468698,-0.00002109,0.00007248,-0.0 0006175,-0.00008298,0.00008115,0.00012859,-0.00024036,0.00008111,-0.00 005493,0.00083860,0.00027759,-0.00001693,0.06493483,0.00102669,-0.0000 8048,0.00039579,-0.00027294,0.00010280,-0.00004913,-0.00136699,-0.0040 0701,0.00062457,0.00362615,-0.00964868,-0.02702112,0.00075967,-0.09063 840,-0.09625911,-0.00340537,0.00595300,0.01237979,0.00100535,-0.000419 12,-0.00063481,0.00011307,0.00008163,0.00003123,0.00003853,0.00007904, -0.00015072,-0.00027759,0.00094917,0.00029312,-0.00196057,0.09388247,- 0.00138874,0.00167288,0.00036646,-0.00061067,-0.00154403,0.00006512,0. 00101318,0.00036261,0.00073962,-0.00042856,0.00302003,0.00345426,0.013 41005,-0.09531872,-0.27348080,0.00384485,-0.00713323,-0.01494230,0.000 02726,0.00003766,0.00003061,0.00002641,-0.00002951,0.00001579,0.000319 04,-0.00007758,0.00006330,-0.00001690,-0.00029308,0.00133639,-0.004315 37,0.09750576,0.29584057,0.00193419,0.02919201,0.00178249,-0.00489093, 0.00121440,-0.00330350,-0.00057146,-0.00002253,-0.00003002,-0.00397047 ,0.00070861,0.00340597,-0.00126832,-0.03010768,-0.00017607,-0.04986971 ,-0.00692407,-0.00088662,0.00013613,-0.00000945,-0.00001358,0.00016734 ,0.00156319,-0.00013845,0.00119876,-0.00083850,0.00062450,-0.00002107, -0.00100533,0.00002735,0.00098983,0.00095804,-0.00051441,0.05353989,-0 .00184937,-0.00957297,-0.00098793,0.00220085,-0.00011861,0.00130665,-0 .00002209,0.00098789,0.00000314,-0.00055491,0.00106201,0.00136461,0.00 050868,-0.01045065,-0.00008219,-0.00523264,-0.31469821,-0.00483402,0.0 0000945,0.00000146,-0.00001123,-0.00009839,-0.00054098,-0.00007537,0.0 0026009,0.00088509,0.00014418,-0.00007247,-0.00041908,-0.00003762,-0.0 0020878,0.00070808,0.00042411,0.00619588,0.33841538,0.00196438,0.01608 391,-0.00066480,-0.00328160,0.00078239,-0.00078578,0.00004892,0.000118 96,-0.00073888,0.00283472,-0.00043205,-0.00132495,-0.00007906,0.017907 34,-0.00011480,-0.00047648,-0.00714361,-0.04908304,-0.00001358,0.00001 124,0.00017559,-0.00017455,0.00086491,0.00035620,0.00062897,-0.0004076 4,0.00038103,-0.00006175,0.00063484,0.00003055,-0.00071611,-0.00002900 ,0.00053979,0.00014645,0.00569827,0.05492220,-0.00444039,-0.00460024,- 0.02753653,-0.00099970,0.00218253,-0.00185746,-0.00100429,-0.00018176, -0.00277955,0.00074778,0.00085374,0.00079988,0.00040190,0.00795566,0.0 3150556,-0.07160935,-0.00209735,-0.00266363,0.00105311,-0.00000797,-0. 00030509,-0.00056320,-0.00012342,0.00145502,-0.00243528,0.00142528,-0. 00088918,-0.00005322,0.00015932,-0.00023979,-0.00514659,-0.00250915,0. 00305894,-0.00022207,-0.00024468,-0.00061303,0.61124388,-0.00636802,0. 00818639,0.00748942,-0.00131834,-0.00581037,0.00063990,0.00373549,-0.0 1710805,0.01541072,0.00004865,0.00006877,-0.00054052,0.00254882,0.0057 2150,0.00864976,0.00153132,-0.08834772,-0.01647321,-0.00006224,0.00099 032,0.00042951,0.00018124,-0.00021739,-0.00146691,0.00161013,-0.000418 89,-0.00022728,0.00070958,-0.00016401,-0.00074544,-0.00251167,-0.00037 887,0.00159008,-0.00096792,-0.00845271,-0.03240454,-0.00267176,0.45493 768,-0.01248200,0.00498133,-0.02380274,-0.00214408,-0.00411048,0.00147 294,0.00194765,0.03090399,0.00293052,0.00024195,-0.00041228,0.00158249 ,0.01011746,-0.00386734,-0.02576323,0.00389503,-0.02321142,-0.13936017 ,-0.00023152,0.00157532,-0.00612947,-0.00011509,-0.00048089,0.00045490 ,0.00058486,0.00027250,-0.00097211,-0.00035176,-0.00046272,0.00009031, 0.00163209,0.00103041,-0.00069135,-0.00002102,-0.00012896,-0.00022805, -0.00706292,-0.07339805,0.47765458,0.00110889,0.00070707,-0.00083934,- 0.00020129,-0.00058873,-0.00003918,0.00059183,0.00066124,0.00017442,-0 .00029110,0.00022434,-0.00033571,-0.00034705,0.00043415,-0.00114587,0. 00178913,0.00125794,-0.00199519,-0.00001992,0.00006355,-0.00007267,0.0 0000483,-0.00000716,0.00002625,0.00015408,-0.00015762,0.00015800,0.000 01681,-0.00004839,0.00001269,0.00018770,-0.00005638,-0.00002991,0.0000 9458,0.00039589,0.00049399,-0.22130659,-0.07475908,0.10323896,0.235506 73,0.00051506,0.00027860,0.00070363,-0.00027971,-0.00012896,-0.0003027 3,-0.00065328,-0.00386790,-0.00146288,0.00045710,-0.00025597,-0.000551 70,-0.00043979,-0.00058303,-0.00269349,0.01026513,0.00433121,-0.006146 50,0.00008309,-0.00032627,0.00120472,0.00009125,0.00006293,0.00005971, -0.00004568,0.00005827,0.00011274,-0.00007004,0.00009647,0.00006687,0. 00063885,0.00030847,-0.00049183,0.00033185,0.00046155,0.00059781,-0.07 417314,-0.07903821,0.04645569,0.07892638,0.08967387,0.00161657,-0.0011 5451,0.00160083,0.00001549,0.00098515,0.00071643,-0.00070309,0.0004335 0,-0.00048174,-0.00026974,-0.00112807,0.00016440,-0.00269371,-0.003114 80,-0.00674118,0.02503111,0.01092471,-0.01849326,-0.00005589,0.0000702 7,-0.00011929,0.00000633,0.00005164,-0.00012280,-0.00006161,0.00001155 ,-0.00028205,-0.00003368,0.00005814,0.00007708,0.00187347,0.00080757,- 0.00097970,-0.00015457,-0.00024263,0.00131455,0.10137915,0.04723881,-0 .10949726,-0.11198943,-0.04675895,0.12010093,0.00042131,0.00050426,-0. 00052310,-0.00011304,-0.00094111,-0.00044318,0.00046112,-0.00076618,0. 00038920,-0.00043025,0.00005172,-0.00004921,-0.00055390,-0.00028825,-0 .00000861,0.00051922,-0.00020532,0.00003354,-0.00004155,-0.00006497,0. 00016363,-0.00004325,0.00001949,0.00007753,0.00011032,0.00000226,-0.00 014479,-0.00003068,-0.00000175,-0.00005713,0.00012121,0.00007079,-0.00 019015,0.00009034,-0.00032959,-0.00041824,-0.22792611,0.07758102,-0.09 640649,-0.02190515,0.00902120,-0.01231344,0.24639364,0.00093021,-0.000 00224,-0.00211420,-0.00082192,-0.00011153,-0.00107495,0.00065730,-0.00 356617,-0.00061966,0.00082281,0.00008860,0.00010625,0.00057911,0.00015 385,0.00106564,-0.01039478,0.00421291,-0.00558821,-0.00001381,-0.00031 091,0.00126577,-0.00002604,0.00008904,0.00015921,-0.00033232,0.0001167 0,0.00002431,-0.00020073,0.00004877,0.00002250,-0.00015361,-0.00005511 ,0.00004433,-0.00029347,0.00033819,0.00060643,0.07649108,-0.08227411,0 .04452577,-0.00933223,0.00433834,-0.00606937,-0.08172231,0.09150780,0. 00098959,-0.00267293,-0.00506338,-0.00044814,0.00037617,-0.00029365,0. 00011423,-0.00010219,-0.00117297,-0.00084843,0.00047177,0.00005062,-0. 00264968,0.00097768,0.00019660,-0.02618209,0.01084922,-0.01661229,0.00 005509,0.00007919,-0.00010693,-0.00010947,0.00013905,0.00045460,-0.000 77024,0.00051467,-0.00053516,0.00003628,-0.00006365,0.00004043,-0.0001 0671,-0.00015638,0.00040130,0.00015627,-0.00028669,0.00113447,-0.09368 772,0.04455293,-0.09937277,0.01394587,-0.00647794,0.00886019,0.1053743 2,-0.04515828,0.10873750,-0.00099969,-0.00218262,-0.00185726,-0.004440 57,0.00459766,-0.02753681,-0.07160936,0.00209740,-0.00266409,0.0004020 9,-0.00795302,0.03150639,0.00074780,-0.00085366,0.00079994,-0.00100424 ,0.00018178,-0.00277932,-0.00022209,0.00024476,-0.00061357,-0.00243523 ,-0.00142539,-0.00088906,-0.00056320,0.00012354,0.00145498,-0.00514667 ,0.00250934,0.00305875,-0.00005320,-0.00015934,-0.00023979,0.00105311, 0.00000794,-0.00030508,-0.08120174,0.00194381,0.00042380,0.00140035,-0 .02416318,-0.00125929,0.00223031,0.02466241,0.00114701,0.61124361,0.00 131823,-0.00581008,-0.00063930,0.00636673,0.00818549,-0.00749262,-0.00 153071,-0.08834430,0.01646880,-0.00254804,0.00572091,-0.00865199,-0.00 004862,0.00006884,0.00054066,-0.00373506,-0.01711211,-0.01540903,0.000 96806,-0.00844987,0.03240524,-0.00161012,-0.00041895,0.00022722,-0.000 18126,-0.00021722,0.00146699,0.00251173,-0.00037902,-0.00159006,-0.000 70961,-0.00016392,0.00074546,0.00006222,0.00099015,-0.00043013,-0.0019 4245,-0.16320758,0.00411814,0.00256490,-0.01341589,-0.00153097,-0.0021 6892,-0.01185560,-0.00220787,0.00267364,0.45495046,-0.00214426,0.00411 107,0.00147264,-0.01248247,-0.00498430,-0.02380165,0.00389478,0.023207 11,-0.13936375,0.01011759,0.00386478,-0.02576281,0.00024195,0.00041242 ,0.00158241,0.00194847,-0.03090222,0.00293452,-0.00002111,0.00012967,- 0.00023087,0.00058500,-0.00027254,-0.00097211,-0.00011508,0.00048094,0 .00045474,0.00163189,-0.00103041,-0.00069113,-0.00035170,0.00046274,0. 00009020,-0.00023150,-0.00157594,-0.00612930,0.00042403,-0.00411085,-0 .07886461,-0.00255488,0.01469987,0.00123963,0.00220263,0.01255299,0.00 032161,-0.00706428,0.07339985,0.47764202,-0.00020131,0.00058873,-0.000 03923,0.00110891,-0.00070713,-0.00083927,0.00178932,-0.00125816,-0.001 99518,-0.00034705,-0.00043424,-0.00114587,-0.00029109,-0.00022437,-0.0 0033570,0.00059183,-0.00066116,0.00017445,0.00009459,-0.00039586,0.000 49404,0.00015408,0.00015763,0.00015799,0.00000483,0.00000716,0.0000262 5,0.00018771,0.00005638,-0.00002992,0.00001680,0.00004839,0.00001269,- 0.00001992,-0.00006355,-0.00007265,0.00140000,-0.00256489,-0.00255443, 0.00188811,-0.00011181,-0.00016215,0.00067260,0.00030779,0.00010871,-0 .22130891,0.07476571,0.10323322,0.23550921,0.00027971,-0.00012901,0.00 030280,-0.00051491,0.00027861,-0.00070353,-0.01026301,0.00433061,0.006 14450,0.00043957,-0.00058253,0.00269294,-0.00045713,-0.00025583,0.0005 5173,0.00065329,-0.00386781,0.00146318,-0.00033187,0.00046150,-0.00059 772,0.00004568,0.00005826,-0.00011277,-0.00009125,0.00006292,-0.000059 72,-0.00063869,0.00030843,0.00049172,0.00007003,0.00009646,-0.00006687 ,-0.00008309,-0.00032639,-0.00120470,0.02416331,-0.01341668,-0.0146986 4,0.00011180,0.00163533,-0.00017982,0.00012886,-0.00374803,-0.00078727 ,0.07417961,-0.07904392,-0.04645666,-0.07893371,0.08967943,0.00001548, -0.00098507,0.00071649,0.00161659,0.00115465,0.00160079,0.02503218,-0. 01092629,-0.01849285,-0.00269380,0.00311423,-0.00674168,-0.00026972,0. 00112810,0.00016425,-0.00070313,-0.00043322,-0.00048183,-0.00015455,0. 00024270,0.00131458,-0.00006161,-0.00001158,-0.00028204,0.00000634,-0. 00005166,-0.00012279,0.00187354,-0.00080765,-0.00097968,-0.00003369,-0 .00005814,0.00007709,-0.00005588,-0.00007026,-0.00011918,-0.00126141,0 .00153222,0.00124077,-0.00016217,0.00017980,0.00133827,-0.00018047,0.0 0061671,-0.00012478,0.10137347,-0.04723980,-0.10948916,-0.11198333,0.0 4675978,0.12009284,-0.00011307,0.00094107,-0.00044328,0.00042134,-0.00 050430,-0.00052309,0.00051905,0.00020526,0.00003344,-0.00055389,0.0002 8824,-0.00000862,-0.00043023,-0.00005173,-0.00004921,0.00046112,0.0007 6628,0.00038912,0.00009033,0.00032955,-0.00041826,0.00011032,-0.000002 27,-0.00014479,-0.00004325,-0.00001948,0.00007754,0.00012121,-0.000070 81,-0.00019014,-0.00003069,0.00000175,-0.00005713,-0.00004155,0.000064 99,0.00016364,0.00223067,0.00216934,0.00220264,0.00067261,-0.00012880, -0.00018045,0.00155102,-0.00007223,0.00021485,-0.22792354,-0.07759167, -0.09639905,-0.02190517,-0.00902269,-0.01231276,0.24639094,0.00082188, -0.00011145,0.00107493,-0.00093011,-0.00000185,0.00211376,0.01039246,0 .00421263,0.00558641,-0.00057935,0.00015367,-0.00106564,-0.00082289,0. 00008854,-0.00010626,-0.00065722,-0.00356611,0.00061987,0.00029348,0.0 0033817,-0.00060637,0.00033225,0.00011666,-0.00002437,0.00002603,0.000 08901,-0.00015918,0.00015360,-0.00005510,-0.00004430,0.00020074,0.0000 4878,-0.00002250,0.00001382,-0.00031103,-0.00126575,-0.02466208,-0.011 85685,-0.01255190,-0.00030771,-0.00374802,-0.00061640,0.00007225,0.001 52782,-0.00010025,-0.07650150,-0.08228428,-0.04452879,0.00933302,0.004 33943,0.00606956,0.08173388,0.09151822,-0.00044820,-0.00037619,-0.0002 9371,0.00098963,0.00267251,-0.00506380,-0.02618282,-0.01085144,-0.0166 1184,-0.00264960,-0.00097772,0.00019679,-0.00084835,-0.00047179,0.0000 5067,0.00011429,0.00010239,-0.00117303,0.00015624,0.00028676,0.0011345 0,-0.00077026,-0.00051474,-0.00053511,-0.00010947,-0.00013902,0.000454 63,-0.00010673,0.00015642,0.00040129,0.00003626,0.00006365,0.00004042, 0.00005509,-0.00007917,-0.00010682,0.00114910,0.00220894,0.00032250,0. 00010872,0.00078758,-0.00012479,0.00021485,0.00010022,0.00109860,-0.09 368039,-0.04455591,-0.09936511,0.01394495,0.00647855,0.00885911,0.1053 6653,0.04516147,0.10872972,-0.00364736,-0.00436279,0.00564322,-0.00028 751,-0.00028002,-0.00141092,0.00010301,0.00169321,0.00028170,-0.023410 81,0.01954252,-0.01303687,-0.14421821,0.04760688,-0.05229921,-0.037358 22,0.01273464,-0.01528580,-0.00093814,0.00058971,0.00053178,0.00058098 ,0.00057092,-0.00055248,-0.00173982,0.00121925,-0.00064319,0.00040263, 0.00279200,0.00105433,-0.01625954,0.00458368,-0.01578866,0.00208273,-0 .00049320,-0.00037060,0.00067176,-0.00055977,-0.00285285,0.00033067,-0 .00006238,-0.00000143,-0.00037391,-0.00013090,0.00053073,0.00019422,-0 .00027204,-0.00069287,0.00027635,0.00031686,0.00010494,0.00027368,0.00 068058,0.00111178,0.32598070,-0.00159579,0.00055969,0.00316965,-0.0015 9284,-0.00048946,-0.00140098,-0.00009926,-0.00270383,0.00102784,0.0118 8261,-0.02397584,0.00867759,0.01916183,-0.09544121,-0.00141490,-0.0056 8816,0.00691625,-0.00679631,0.00093426,0.00017625,-0.00080718,0.000423 69,0.00037645,-0.00007218,-0.00040949,0.00033703,-0.00031064,0.0004330 6,-0.00196753,-0.00018371,-0.01183885,0.00835033,-0.00401651,0.0016104 7,0.00137559,-0.00080364,0.00018118,-0.00044004,0.00019406,-0.00032951 ,0.00036824,0.00011851,-0.00046661,-0.00022275,-0.00129917,-0.00008676 ,-0.00053758,0.00015017,0.00023131,0.00046222,-0.00025470,-0.00024271, 0.00039781,0.00064807,0.00602368,0.33845058,0.00216774,-0.00019624,0.0 0241095,0.00044699,-0.00029054,0.00019595,0.00086977,0.00153389,-0.000 60297,-0.01485419,0.01033276,-0.00513890,-0.05258503,0.01563391,-0.086 77450,0.00005454,-0.00109875,0.00782033,-0.00080058,0.00021265,0.00055 102,0.00018115,0.00017990,-0.00021643,0.00021074,-0.00010190,-0.000268 45,0.00133040,0.00192395,0.00115529,-0.03504194,0.01087504,-0.01157509 ,0.00010840,-0.00033638,0.00012435,-0.00156396,-0.00032575,-0.00087084 ,0.00085621,-0.00002230,0.00135432,0.00104585,-0.00080187,0.00150511,- 0.00040870,-0.00013353,-0.00052821,0.00024585,-0.00010243,0.00027133,0 .00025646,0.00057446,0.00051126,0.15422581,0.05826045,0.18325914,-0.00 028754,0.00027990,-0.00141097,-0.00364746,0.00436321,0.00564290,-0.037 35810,-0.01273670,-0.01528478,-0.14421737,-0.04761233,-0.05229497,-0.0 2341031,-0.01954367,-0.01303499,0.00010303,-0.00169315,0.00028186,0.00 208275,0.00049318,-0.00037066,-0.00173980,-0.00121934,-0.00064309,0.00 058099,-0.00057096,-0.00055243,-0.01625971,-0.00458548,-0.01578830,0.0 0040268,-0.00279187,0.00105457,-0.00093811,-0.00058968,0.00053182,0.00 019421,0.00027198,-0.00069289,0.00027636,-0.00031685,0.00010496,0.0002 7369,-0.00068048,0.00111185,0.00067176,0.00055953,-0.00285291,0.000330 67,0.00006238,-0.00000143,-0.00037391,0.00013095,0.00053070,0.01140029 ,0.01250955,0.00539800,0.32598115,0.00159288,-0.00048929,0.00140102,0. 00159591,0.00055954,-0.00316939,0.00568742,0.00691682,0.00679612,-0.01 916730,-0.09544352,0.00141488,-0.01188395,-0.02397803,-0.00867608,0.00 009939,-0.00270410,-0.00102765,-0.00161045,0.00137568,0.00080352,0.000 40948,0.00033705,0.00031058,-0.00042367,0.00037643,0.00007212,0.011835 41,0.00834985,0.00401451,-0.00043291,-0.00196773,0.00018399,-0.0009343 5,0.00017627,0.00080722,0.00008673,-0.00053758,-0.00015018,-0.00023129 ,0.00046225,0.00025468,0.00024273,0.00039770,-0.00064804,-0.00018130,- 0.00044003,-0.00019414,0.00032958,0.00036823,-0.00011843,0.00046670,-0 .00022256,0.00129933,-0.01250779,-0.06941156,-0.00218614,-0.00601009,0 .33844001,0.00044685,0.00029061,0.00019580,0.00216760,0.00019642,0.002 41120,0.00005409,0.00109886,0.00781967,-0.05258304,-0.01563394,-0.0867 7318,-0.01485302,-0.01033131,-0.00513722,0.00086979,-0.00153370,-0.000 60275,0.00010853,0.00033628,0.00012425,0.00021071,0.00010186,-0.000268 49,0.00018119,-0.00017995,-0.00021642,-0.03504279,-0.01087735,-0.01157 444,0.00133048,-0.00192365,0.00115544,-0.00080049,-0.00021263,0.000550 97,-0.00040871,0.00013353,-0.00052821,0.00024587,0.00010241,0.00027130 ,0.00025644,-0.00057444,0.00051137,-0.00156397,0.00032570,-0.00087082, 0.00085617,0.00002239,0.00135433,0.00104578,0.00080203,0.00150492,0.00 539907,0.00219361,0.01392293,0.15422714,-0.05827183,0.18326931,-0.0010 4591,0.00037828,0.00014698,-0.00104590,-0.00037830,0.00014697,-0.00265 323,-0.00098577,-0.00224690,-0.03427132,0.02523611,-0.02238396,-0.0342 7031,-0.02523877,-0.02238146,-0.00265332,0.00098559,-0.00224702,0.0005 2050,-0.00014538,-0.00030474,0.00009700,-0.00003920,0.00002145,0.00009 699,0.00003922,0.00002144,-0.00086996,-0.00063271,0.00124626,-0.000870 04,0.00063286,0.00124614,0.00052052,0.00014537,-0.00030476,-0.00038160 ,-0.00050671,0.00085967,0.00007957,0.00006730,-0.00034425,-0.00118164, 0.00020527,0.00099200,-0.00038160,0.00050676,0.00085964,0.00007957,-0. 00006732,-0.00034425,-0.00118165,-0.00020520,0.00099204,-0.10772139,-0 .01527304,-0.03469515,-0.10772225,0.01527055,-0.03469729,0.66236877,-0 .00017983,0.00084222,-0.00294914,0.00017983,0.00084238,0.00294896,-0.0 0374343,-0.00331405,-0.00096753,0.03766199,0.00963634,0.01480650,-0.03 766427,0.00963314,-0.01480944,0.00374372,-0.00331396,0.00096794,0.0008 8645,-0.00063000,-0.00009932,-0.00075103,-0.00067874,-0.00024151,0.000 75105,-0.00067871,0.00024160,-0.00491328,-0.00387453,-0.00448919,0.004 91292,-0.00387388,0.00448937,-0.00088642,-0.00063000,0.00009933,0.0002 2436,0.00170716,-0.00006252,0.00042167,-0.00075607,-0.00040283,-0.0005 0875,-0.00033762,0.00202806,-0.00022426,0.00170719,0.00006250,-0.00042 172,-0.00075604,0.00040283,0.00050881,-0.00033797,-0.00202806,-0.03758 827,-0.14762875,-0.05393629,0.03758549,-0.14761963,0.05394009,0.000002 08,0.38482642,0.00035259,0.00095494,-0.00128334,0.00035259,-0.00095512 ,-0.00128352,0.00325803,0.00069182,0.00173398,-0.01790909,0.01040162,- 0.01932096,-0.01790558,-0.01040449,-0.01931876,0.00325771,-0.00069132, 0.00173395,0.00007904,-0.00002545,-0.00046139,0.00011850,0.00000874,0. 00036906,0.00011843,-0.00000865,0.00036904,-0.00463442,-0.00173234,-0. 00199298,-0.00463488,0.00173243,-0.00199353,0.00007912,0.00002546,-0.0 0046140,0.00155657,-0.00025364,0.00142536,-0.00076068,0.00000738,-0.00 066045,0.00082737,0.00208452,-0.00053818,0.00155659,0.00025365,0.00142 534,-0.00076065,-0.00000739,-0.00066049,0.00082736,-0.00208453,-0.0005 3784,-0.03798886,-0.03881712,-0.09863578,-0.03799275,0.03882085,-0.098 64399,-0.00387494,0.00000905,0.58945736,-0.00007011,0.00001738,0.00018 281,-0.00007011,-0.00001736,0.00018282,0.00019264,0.00004230,-0.000161 92,0.00134422,0.00046696,-0.00066715,0.00134413,-0.00046696,-0.0006670 8,0.00019264,-0.00004231,-0.00016191,-0.00000768,-0.00002726,0.0000495 4,0.00002660,0.00000368,-0.00003462,0.00002660,-0.00000368,-0.00003462 ,-0.00063603,-0.00008140,-0.00029150,-0.00063601,0.00008135,-0.0002914 9,-0.00000768,0.00002727,0.00004953,-0.00069499,-0.00004950,-0.0002246 2,0.00005348,0.00004241,0.00015233,-0.00031173,-0.00052573,0.00011700, -0.00069501,0.00004947,-0.00022463,0.00005348,-0.00004240,0.00015234,- 0.00031176,0.00052574,0.00011695,0.00546865,-0.00650722,-0.02081541,0. 00546842,0.00650562,-0.02081651,-0.07531941,0.00000220,0.05508091,0.06 968869,-0.00000361,-0.00004992,0.00023696,0.00000360,-0.00004994,-0.00 023692,-0.00001912,0.00013351,0.00002532,-0.00601070,-0.00248187,0.001 87253,0.00601109,-0.00248203,-0.00187231,0.00001910,0.00013352,-0.0000 2536,-0.00010613,0.00006591,0.00004775,0.00006021,0.00005451,-0.000003 76,-0.00006021,0.00005451,0.00000375,0.00170186,0.00065451,0.00099501, -0.00170196,0.00065440,-0.00099511,0.00010612,0.00006590,-0.00004774,- 0.00058712,0.00012978,-0.00041695,0.00005834,-0.00000819,0.00019352,-0 .00019339,-0.00035409,0.00008442,0.00058709,0.00012982,0.00041687,-0.0 0005830,-0.00000820,-0.00019349,0.00019341,-0.00035402,-0.00008436,-0. 00871371,-0.01071418,-0.03369167,0.00871331,-0.01070964,0.03369113,0.0 0000191,-0.04514774,-0.00000978,-0.00000187,0.06346107,-0.00005874,-0. 00001779,0.00032799,-0.00005874,0.00001783,0.00032802,-0.00025272,-0.0 0016587,-0.00018889,0.00371664,0.00089896,0.00014093,0.00371612,-0.000 89867,0.00014117,-0.00025272,0.00016584,-0.00018890,-0.00006459,0.0000 1013,0.00015876,0.00000145,0.00000449,-0.00005612,0.00000146,-0.000004 50,-0.00005612,-0.00088681,-0.00010420,-0.00044510,-0.00088666,0.00010 409,-0.00044502,-0.00006460,-0.00001012,0.00015877,-0.00026431,0.00003 296,-0.00065765,0.00043139,-0.00005088,0.00031399,0.00009170,-0.000732 08,0.00029699,-0.00026435,-0.00003304,-0.00065769,0.00043140,0.0000509 1,0.00031400,0.00009168,0.00073214,0.00029694,-0.00709745,-0.01473905, -0.01310712,-0.00709845,0.01473872,-0.01311141,0.04829753,-0.00000983, -0.27587068,-0.04336970,0.00001053,0.30878716,-0.00030067,0.00002632,0 .00012639,-0.00030067,-0.00002631,0.00012640,-0.00042931,-0.00030687,- 0.00065139,0.00066155,0.00156312,0.00278746,0.00066157,-0.00156278,0.0 0278755,-0.00042929,0.00030680,-0.00065140,0.00001386,0.00005705,0.000 02505,-0.00008927,-0.00001398,-0.00001916,-0.00008927,0.00001398,-0.00 001916,-0.00015319,0.00014611,-0.00014136,-0.00015318,-0.00014612,-0.0 0014135,0.00001386,-0.00005704,0.00002506,0.00004181,0.00000849,-0.000 00445,-0.00008461,0.00000504,0.00004334,0.00006642,0.00004459,-0.00009 131,0.00004181,-0.00000849,-0.00000445,-0.00008461,-0.00000504,0.00004 334,0.00006642,-0.00004460,-0.00009131,-0.01181074,-0.00926141,-0.0066 3296,-0.01181143,0.00926069,-0.00663387,-0.29219338,0.00000067,0.05899 702,-0.00509906,0.00000008,0.00384046,0.32146136,-0.00017516,-0.000237 37,0.00058053,0.00017512,-0.00023743,-0.00058049,0.00142614,0.00077513 ,0.00100891,0.00011062,-0.00479046,-0.00385786,-0.00011068,-0.00479028 ,0.00385835,-0.00142620,0.00077504,-0.00100904,-0.00011621,0.00005305, 0.00004385,0.00014351,0.00010883,0.00006321,-0.00014352,0.00010882,-0. 00006322,0.00024636,0.00001858,0.00008731,-0.00024638,0.00001856,-0.00 008733,0.00011621,0.00005305,-0.00004385,0.00007793,-0.00007252,-0.000 10490,-0.00000919,0.00005299,0.00005030,-0.00003743,0.00001845,-0.0001 1251,-0.00007795,-0.00007251,0.00010486,0.00000921,0.00005299,-0.00005 029,0.00003743,0.00001850,0.00011252,-0.03338307,-0.00423769,-0.006303 21,0.03338112,-0.00423614,0.00630388,0.00000110,-0.04961715,-0.0000006 5,0.00000131,0.00682239,-0.00000056,-0.00000028,0.05941519,-0.00042396 ,0.00016055,0.00015746,-0.00042397,-0.00016052,0.00015753,-0.00041771, -0.00013892,-0.00064170,-0.00160627,0.00159379,0.00013337,-0.00160623, -0.00159337,0.00013317,-0.00041759,0.00013879,-0.00064162,0.00000507,- 0.00000473,0.00006853,-0.00002776,-0.00001616,-0.00000160,-0.00002775, 0.00001615,-0.00000159,-0.00023705,0.00002410,-0.00010859,-0.00023703, -0.00002412,-0.00010858,0.00000506,0.00000474,0.00006853,-0.00019497,0 .00003742,-0.00043589,0.00023266,-0.00001901,0.00015062,0.00005775,-0. 00044158,0.00021074,-0.00019497,-0.00003745,-0.00043590,0.00023266,0.0 0001902,0.00015063,0.00005774,0.00044160,0.00021070,-0.02086215,-0.003 52386,0.00463631,-0.02086517,0.00352433,0.00463543,0.06899461,-0.00000 057,-0.07485079,0.03167694,-0.00000034,-0.00648003,-0.05371989,0.00000 017,0.07299325||0.00001418,-0.00001883,0.00001638,0.00001406,0.0000187 9,0.00001631,-0.00003708,0.00000040,-0.00004575,-0.00001372,-0.0000233 6,0.00000178,-0.00001372,0.00002336,0.00000177,-0.00003712,-0.00000038 ,-0.00004584,0.00000452,-0.00000126,-0.00000005,-0.00000081,0.00000127 ,0.00000482,-0.00000084,-0.00000125,0.00000481,0.00000413,-0.00000415, 0.00000005,0.00000414,0.00000416,0.00000004,0.00000452,0.00000126,-0.0 0000005,0.00001015,0.00001235,0.00002152,-0.00000207,0.00000340,0.0000 0304,-0.00000853,-0.00000398,-0.00000527,0.00001014,-0.00001235,0.0000 2145,-0.00000208,-0.00000339,0.00000305,-0.00000853,0.00000398,-0.0000 0525,0.00001320,-0.00000294,0.00000860,0.00001320,0.00000296,0.0000085 3,0.00002878,-0.00000004,-0.00001236,-0.00000308,0.,-0.00000427,0.0000 0655,0.00000001,0.00000670|||@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 13 minutes 52.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 14:43:06 2017.