Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8020. 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 29-Nov-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_product_blyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine gfprint pop=full ---------------------------------------------------------------------- 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=101,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.64902 -0.66909 1.46651 C -0.64973 0.67227 1.46475 C -0.76621 1.3021 0.09254 C -2.07883 0.77147 -0.54931 C -2.07801 -0.77508 -0.54728 C -0.76484 -1.30265 0.09596 H -0.75004 2.40823 0.13683 H -0.57664 1.31233 2.32931 H -0.57526 -1.3068 2.33275 H -2.94355 1.15437 0.02117 H -2.18967 1.16218 -1.57455 H -2.94234 -1.1574 0.02419 H -2.18844 -1.1686 -1.5715 H -0.74751 -2.40864 0.14316 C 0.39105 -0.78015 -0.8005 C 0.39024 0.77847 -0.80253 C 2.28536 0.00163 0.34262 H 0.37284 -1.23571 -1.8083 H 0.37158 1.23137 -1.81152 H 3.34943 0.00183 0.06807 H 2.06478 0.00291 1.41998 O 1.68387 -1.15186 -0.27548 O 1.68267 1.15288 -0.27846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,6) 1.5143 estimate D2E/DX2 ! ! R3 R(1,9) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5143 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5545 estimate D2E/DX2 ! ! R7 R(3,7) 1.1071 estimate D2E/DX2 ! ! R8 R(3,16) 1.5533 estimate D2E/DX2 ! ! R9 R(4,5) 1.5466 estimate D2E/DX2 ! ! R10 R(4,10) 1.1045 estimate D2E/DX2 ! ! R11 R(4,11) 1.1028 estimate D2E/DX2 ! ! R12 R(5,6) 1.5545 estimate D2E/DX2 ! ! R13 R(5,12) 1.1045 estimate D2E/DX2 ! ! R14 R(5,13) 1.1028 estimate D2E/DX2 ! ! R15 R(6,14) 1.1071 estimate D2E/DX2 ! ! R16 R(6,15) 1.5533 estimate D2E/DX2 ! ! R17 R(15,16) 1.5586 estimate D2E/DX2 ! ! R18 R(15,18) 1.1061 estimate D2E/DX2 ! ! R19 R(15,22) 1.444 estimate D2E/DX2 ! ! R20 R(16,19) 1.1061 estimate D2E/DX2 ! ! R21 R(16,23) 1.444 estimate D2E/DX2 ! ! R22 R(17,20) 1.0989 estimate D2E/DX2 ! ! R23 R(17,21) 1.0997 estimate D2E/DX2 ! ! R24 R(17,22) 1.4403 estimate D2E/DX2 ! ! R25 R(17,23) 1.4403 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.6545 estimate D2E/DX2 ! ! A2 A(2,1,9) 126.3388 estimate D2E/DX2 ! ! A3 A(6,1,9) 119.0067 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6543 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.3388 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.0069 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.2845 estimate D2E/DX2 ! ! A8 A(2,3,7) 112.2196 estimate D2E/DX2 ! ! A9 A(2,3,16) 108.9465 estimate D2E/DX2 ! ! A10 A(4,3,7) 111.7086 estimate D2E/DX2 ! ! A11 A(4,3,16) 106.0016 estimate D2E/DX2 ! ! A12 A(7,3,16) 110.4258 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.8991 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.2386 estimate D2E/DX2 ! ! A15 A(3,4,11) 110.3528 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.269 estimate D2E/DX2 ! ! A17 A(5,4,11) 110.8291 estimate D2E/DX2 ! ! A18 A(10,4,11) 106.1816 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.899 estimate D2E/DX2 ! ! A20 A(4,5,12) 110.2691 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.8291 estimate D2E/DX2 ! ! A22 A(6,5,12) 109.2387 estimate D2E/DX2 ! ! A23 A(6,5,13) 110.3528 estimate D2E/DX2 ! ! A24 A(12,5,13) 106.1815 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.2846 estimate D2E/DX2 ! ! A26 A(1,6,14) 112.2195 estimate D2E/DX2 ! ! A27 A(1,6,15) 108.9468 estimate D2E/DX2 ! ! A28 A(5,6,14) 111.7087 estimate D2E/DX2 ! ! A29 A(5,6,15) 106.001 estimate D2E/DX2 ! ! A30 A(14,6,15) 110.4258 estimate D2E/DX2 ! ! A31 A(6,15,16) 109.6786 estimate D2E/DX2 ! ! A32 A(6,15,18) 112.0269 estimate D2E/DX2 ! ! A33 A(6,15,22) 111.7044 estimate D2E/DX2 ! ! A34 A(16,15,18) 114.2455 estimate D2E/DX2 ! ! A35 A(16,15,22) 104.9721 estimate D2E/DX2 ! ! A36 A(18,15,22) 103.8858 estimate D2E/DX2 ! ! A37 A(3,16,15) 109.6788 estimate D2E/DX2 ! ! A38 A(3,16,19) 112.027 estimate D2E/DX2 ! ! A39 A(3,16,23) 111.704 estimate D2E/DX2 ! ! A40 A(15,16,19) 114.2455 estimate D2E/DX2 ! ! A41 A(15,16,23) 104.9719 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.886 estimate D2E/DX2 ! ! A43 A(20,17,21) 116.0389 estimate D2E/DX2 ! ! A44 A(20,17,22) 107.296 estimate D2E/DX2 ! ! A45 A(20,17,23) 107.2961 estimate D2E/DX2 ! ! A46 A(21,17,22) 109.7306 estimate D2E/DX2 ! ! A47 A(21,17,23) 109.7305 estimate D2E/DX2 ! ! A48 A(22,17,23) 106.281 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.8914 estimate D2E/DX2 ! ! A50 A(16,23,17) 108.8916 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9912 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 179.9912 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -57.6535 estimate D2E/DX2 ! ! D6 D(2,1,6,14) 179.2832 estimate D2E/DX2 ! ! D7 D(2,1,6,15) 56.6802 estimate D2E/DX2 ! ! D8 D(9,1,6,5) 122.3546 estimate D2E/DX2 ! ! D9 D(9,1,6,14) -0.7088 estimate D2E/DX2 ! ! D10 D(9,1,6,15) -123.3117 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.6537 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -179.2832 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -56.6805 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -122.3544 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 0.7087 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 123.3114 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.7431 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 66.3577 estimate D2E/DX2 ! ! D19 D(2,3,4,11) -177.2648 estimate D2E/DX2 ! ! D20 D(7,3,4,5) -178.1209 estimate D2E/DX2 ! ! D21 D(7,3,4,10) -57.0201 estimate D2E/DX2 ! ! D22 D(7,3,4,11) 59.3574 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 61.5512 estimate D2E/DX2 ! ! D24 D(16,3,4,10) -177.348 estimate D2E/DX2 ! ! D25 D(16,3,4,11) -60.9705 estimate D2E/DX2 ! ! D26 D(2,3,16,15) 53.761 estimate D2E/DX2 ! ! D27 D(2,3,16,19) -178.2763 estimate D2E/DX2 ! ! D28 D(2,3,16,23) -62.1933 estimate D2E/DX2 ! ! D29 D(4,3,16,15) -61.405 estimate D2E/DX2 ! ! D30 D(4,3,16,19) 66.5576 estimate D2E/DX2 ! ! D31 D(4,3,16,23) -177.3593 estimate D2E/DX2 ! ! D32 D(7,3,16,15) 177.4362 estimate D2E/DX2 ! ! D33 D(7,3,16,19) -54.6011 estimate D2E/DX2 ! ! D34 D(7,3,16,23) 61.4819 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0004 estimate D2E/DX2 ! ! D36 D(3,4,5,12) 120.4803 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -122.2392 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -120.4794 estimate D2E/DX2 ! ! D39 D(10,4,5,12) 0.0005 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 117.281 estimate D2E/DX2 ! ! D41 D(11,4,5,6) 122.2399 estimate D2E/DX2 ! ! D42 D(11,4,5,12) -117.2802 estimate D2E/DX2 ! ! D43 D(11,4,5,13) 0.0004 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.7424 estimate D2E/DX2 ! ! D45 D(4,5,6,14) 178.1204 estimate D2E/DX2 ! ! D46 D(4,5,6,15) -61.5521 estimate D2E/DX2 ! ! D47 D(12,5,6,1) -66.3584 estimate D2E/DX2 ! ! D48 D(12,5,6,14) 57.0195 estimate D2E/DX2 ! ! D49 D(12,5,6,15) 177.3471 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 177.2641 estimate D2E/DX2 ! ! D51 D(13,5,6,14) -59.3579 estimate D2E/DX2 ! ! D52 D(13,5,6,15) 60.9696 estimate D2E/DX2 ! ! D53 D(1,6,15,16) -53.7595 estimate D2E/DX2 ! ! D54 D(1,6,15,18) 178.278 estimate D2E/DX2 ! ! D55 D(1,6,15,22) 62.1951 estimate D2E/DX2 ! ! D56 D(5,6,15,16) 61.4065 estimate D2E/DX2 ! ! D57 D(5,6,15,18) -66.5559 estimate D2E/DX2 ! ! D58 D(5,6,15,22) 177.3611 estimate D2E/DX2 ! ! D59 D(14,6,15,16) -177.435 estimate D2E/DX2 ! ! D60 D(14,6,15,18) 54.6026 estimate D2E/DX2 ! ! D61 D(14,6,15,22) -61.4804 estimate D2E/DX2 ! ! D62 D(6,15,16,3) -0.0009 estimate D2E/DX2 ! ! D63 D(6,15,16,19) -126.721 estimate D2E/DX2 ! ! D64 D(6,15,16,23) 120.1442 estimate D2E/DX2 ! ! D65 D(18,15,16,3) 126.7189 estimate D2E/DX2 ! ! D66 D(18,15,16,19) -0.0012 estimate D2E/DX2 ! ! D67 D(18,15,16,23) -113.136 estimate D2E/DX2 ! ! D68 D(22,15,16,3) -120.1464 estimate D2E/DX2 ! ! D69 D(22,15,16,19) 113.1335 estimate D2E/DX2 ! ! D70 D(22,15,16,23) -0.0013 estimate D2E/DX2 ! ! D71 D(6,15,22,17) -104.0063 estimate D2E/DX2 ! ! D72 D(16,15,22,17) 14.785 estimate D2E/DX2 ! ! D73 D(18,15,22,17) 135.049 estimate D2E/DX2 ! ! D74 D(3,16,23,17) 104.0085 estimate D2E/DX2 ! ! D75 D(15,16,23,17) -14.7828 estimate D2E/DX2 ! ! D76 D(19,16,23,17) -135.0468 estimate D2E/DX2 ! ! D77 D(20,17,22,15) -138.8061 estimate D2E/DX2 ! ! D78 D(21,17,22,15) 94.3148 estimate D2E/DX2 ! ! D79 D(23,17,22,15) -24.2651 estimate D2E/DX2 ! ! D80 D(20,17,23,16) 138.8051 estimate D2E/DX2 ! ! D81 D(21,17,23,16) -94.3158 estimate D2E/DX2 ! ! D82 D(22,17,23,16) 24.2642 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649023 -0.669086 1.466512 2 6 0 -0.649728 0.672267 1.464751 3 6 0 -0.766206 1.302101 0.092536 4 6 0 -2.078828 0.771468 -0.549310 5 6 0 -2.078014 -0.775081 -0.547284 6 6 0 -0.764838 -1.302647 0.095957 7 1 0 -0.750044 2.408233 0.136833 8 1 0 -0.576637 1.312330 2.329311 9 1 0 -0.575261 -1.306800 2.332750 10 1 0 -2.943554 1.154374 0.021166 11 1 0 -2.189671 1.162184 -1.574548 12 1 0 -2.942343 -1.157403 0.024188 13 1 0 -2.188438 -1.168599 -1.571497 14 1 0 -0.747513 -2.408641 0.143162 15 6 0 0.391050 -0.780154 -0.800499 16 6 0 0.390239 0.778468 -0.802534 17 6 0 2.285364 0.001628 0.342618 18 1 0 0.372838 -1.235707 -1.808296 19 1 0 0.371576 1.231368 -1.811517 20 1 0 3.349426 0.001830 0.068068 21 1 0 2.064781 0.002905 1.419982 22 8 0 1.683874 -1.151856 -0.275483 23 8 0 1.682665 1.152882 -0.278461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341354 0.000000 3 C 2.405643 1.514342 0.000000 4 C 2.860608 2.471560 1.554514 0.000000 5 C 2.471563 2.860612 2.538680 1.546551 0.000000 6 C 1.514343 2.405646 2.604751 2.538679 1.554515 7 H 3.353825 2.187923 1.107137 2.217083 3.516391 8 H 2.162330 1.078187 2.244817 3.291742 3.858266 9 H 1.078187 2.162331 3.444036 3.858261 3.291745 10 H 3.267859 2.752817 2.183520 1.104451 2.189770 11 H 3.869779 3.442206 2.196588 1.102750 2.195617 12 H 2.752829 3.267874 3.284723 2.189772 1.104452 13 H 3.442210 3.869783 3.300925 2.195618 1.102752 14 H 2.187923 3.353827 3.711134 3.516392 2.217085 15 C 2.496683 2.885152 2.544118 2.927614 2.482019 16 C 2.885143 2.496676 1.553289 2.482028 2.927617 17 C 3.213039 3.213052 3.326537 4.520438 4.520428 18 H 3.477014 3.924136 3.369132 3.409467 2.794459 19 H 3.924133 3.477008 2.219227 2.794486 3.409489 20 H 4.288749 4.288758 4.316217 5.517195 5.517187 21 H 2.796153 2.796178 3.385928 4.651698 4.651682 22 O 2.951275 3.435337 3.487153 4.234629 3.790467 23 O 3.435297 2.951243 2.481305 3.790470 4.234621 6 7 8 9 10 6 C 0.000000 7 H 3.711135 0.000000 8 H 3.444038 2.457241 0.000000 9 H 2.244816 4.319036 2.619133 0.000000 10 H 3.284714 2.529235 3.309801 4.124271 0.000000 11 H 3.300928 2.560076 4.226646 4.895833 1.764852 12 H 2.183523 4.187198 4.124286 3.309812 2.311779 13 H 2.196590 4.216764 4.895836 4.226652 2.915987 14 H 1.107136 4.816879 4.319036 2.457238 4.187189 15 C 1.553290 3.513758 3.887238 3.320898 3.941715 16 C 2.544116 2.199725 3.320890 3.887228 3.454557 17 C 3.326516 3.879149 3.722357 3.722336 5.364116 18 H 2.219227 4.280501 4.951140 4.248789 4.478602 19 H 3.369143 2.537540 4.248779 4.951136 3.788765 20 H 4.316203 4.754068 4.716418 4.716404 6.397824 21 H 3.385890 3.918586 3.085217 3.085173 5.325973 22 O 2.481309 4.332227 4.238759 3.454067 5.178782 23 O 3.487131 2.768835 3.454033 4.238713 4.635912 11 12 13 14 15 11 H 0.000000 12 H 2.915983 0.000000 13 H 2.330785 1.764854 0.000000 14 H 4.216769 2.529235 2.560083 0.000000 15 C 3.321438 3.454553 2.720126 2.199725 0.000000 16 C 2.720143 3.941722 3.321438 3.513756 1.558624 17 C 5.004833 5.364110 5.004815 3.879114 2.346556 18 H 3.517239 3.788740 2.573074 2.537548 1.106126 19 H 2.573116 4.478627 3.517261 4.280513 2.251390 20 H 5.892894 6.397820 5.892878 4.754042 3.180864 21 H 5.330244 5.325960 5.330220 3.918523 2.888787 22 O 4.695392 4.635916 4.083471 2.768829 1.444021 23 O 4.083493 5.178775 4.695387 4.332202 2.382734 16 17 18 19 20 16 C 0.000000 17 C 2.346562 0.000000 18 H 2.251391 3.132920 0.000000 19 H 1.106125 3.132913 2.467077 0.000000 20 H 3.180865 1.098911 3.729922 3.729905 0.000000 21 H 2.888800 1.099714 3.849495 3.849500 1.864936 22 O 2.382735 1.440265 2.018753 3.124305 2.055014 23 O 1.444023 1.440268 3.124324 2.018756 2.055017 21 22 23 21 H 0.000000 22 O 2.086424 0.000000 23 O 2.086425 2.304740 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602229 0.670640 1.470052 2 6 0 0.602240 -0.670714 1.470020 3 6 0 0.724348 -1.302377 0.099136 4 6 0 2.040022 -0.773251 -0.537685 5 6 0 2.040007 0.773300 -0.537653 6 6 0 0.724326 1.302374 0.099198 7 1 0 0.707415 -2.408442 0.144786 8 1 0 0.525061 -1.309624 2.335078 9 1 0 0.525039 1.309509 2.335140 10 1 0 2.902062 -1.155868 0.037034 11 1 0 2.155112 -1.165345 -1.561928 12 1 0 2.902046 1.155912 0.037075 13 1 0 2.155084 1.165440 -1.561882 14 1 0 0.707374 2.408437 0.144904 15 6 0 -0.427931 0.779323 -0.801597 16 6 0 -0.427926 -0.779300 -0.801622 17 6 0 -2.327600 -0.000005 0.334287 18 1 0 -0.405104 1.233567 -1.809890 19 1 0 -0.405117 -1.233511 -1.809931 20 1 0 -3.390459 -0.000011 0.055118 21 1 0 -2.111698 -0.000007 1.412600 22 8 0 -1.722828 1.152370 -0.282680 23 8 0 -1.722811 -1.152370 -0.282686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267819 1.1684550 1.0610864 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.138047693745 1.267326714071 2.777995302983 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.138047693745 1.267326714071 2.777995302983 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.138047693745 1.267326714071 2.777995302983 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.138047693745 1.267326714071 2.777995302983 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.138069597428 -1.267465637232 2.777935842158 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.138069597428 -1.267465637232 2.777935842158 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.138069597428 -1.267465637232 2.777935842158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.138069597428 -1.267465637232 2.777935842158 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.368818530242 -2.461135511770 0.187339895413 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.368818530242 -2.461135511770 0.187339895413 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.368818530242 -2.461135511770 0.187339895413 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.368818530242 -2.461135511770 0.187339895413 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.855082517519 -1.461231848272 -1.016077291780 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.855082517519 -1.461231848272 -1.016077291780 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.855082517519 -1.461231848272 -1.016077291780 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.855082517519 -1.461231848272 -1.016077291780 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.855055123508 1.461325124627 -1.016017044413 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.855055123508 1.461325124627 -1.016017044413 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.855055123508 1.461325124627 -1.016017044413 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.855055123508 1.461325124627 -1.016017044413 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.368777923969 2.461129775988 0.187457915942 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.368777923969 2.461129775988 0.187457915942 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.368777923969 2.461129775988 0.187457915942 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.368777923969 2.461129775988 0.187457915942 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.336821053609 -4.551296319065 0.273605981411 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.336821053609 -4.551296319065 0.273605981411 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 1.336821053609 -4.551296319065 0.273605981411 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 0.992221462439 -2.474830304274 4.412657565177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 0.992221462439 -2.474830304274 4.412657565177 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 0.992221462439 -2.474830304274 4.412657565177 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 0.992179795219 2.474613050177 4.412774553926 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 0.992179795219 2.474613050177 4.412774553926 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 0.992179795219 2.474613050177 4.412774553926 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 5.484102208938 -2.184273549134 0.069984159487 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 5.484102208938 -2.184273549134 0.069984159487 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 5.484102208938 -2.184273549134 0.069984159487 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 4.072571519699 -2.202183699057 -2.951616313692 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 4.072571519699 -2.202183699057 -2.951616313692 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 4.072571519699 -2.202183699057 -2.951616313692 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 5.484072207360 2.184356192366 0.070062058825 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 5.484072207360 2.184356192366 0.070062058825 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 5.484072207360 2.184356192366 0.070062058825 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 4.072518477899 2.202362234824 -2.951530021067 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 4.072518477899 2.202362234824 -2.951530021067 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 4.072518477899 2.202362234824 -2.951530021067 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 1.336743666609 4.551285468362 0.273829246344 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 1.336743666609 4.551285468362 0.273829246344 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 1.336743666609 4.551285468362 0.273829246344 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -0.808671892707 1.472707204975 -1.514797862715 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 132 - 135 -0.808671892707 1.472707204975 -1.514797862715 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 136 - 139 -0.808671892707 1.472707204975 -1.514797862715 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -0.808671892707 1.472707204975 -1.514797862715 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 -0.808662017907 -1.472664428510 -1.514845777332 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 54 SP 3 bf 147 - 150 -0.808662017907 -1.472664428510 -1.514845777332 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 55 SP 1 bf 151 - 154 -0.808662017907 -1.472664428510 -1.514845777332 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 -0.808662017907 -1.472664428510 -1.514845777332 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 -4.398525846518 -0.000009106297 0.631710772446 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 58 SP 3 bf 162 - 165 -4.398525846518 -0.000009106297 0.631710772446 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 59 SP 1 bf 166 - 169 -4.398525846518 -0.000009106297 0.631710772446 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 -4.398525846518 -0.000009106297 0.631710772446 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 -0.765535752081 2.331103459402 -3.420197186726 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 -0.765535752081 2.331103459402 -3.420197186726 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 -0.765535752081 2.331103459402 -3.420197186726 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 -0.765561122932 -2.330997222616 -3.420272993194 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 -0.765561122932 -2.330997222616 -3.420272993194 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 -0.765561122932 -2.330997222616 -3.420272993194 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 -6.407039383986 -0.000020105719 0.104158323616 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 -6.407039383986 -0.000020105719 0.104158323616 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 -6.407039383986 -0.000020105719 0.104158323616 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 70 S 3 bf 191 - 191 -3.990531411465 -0.000012780134 2.669426464996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 71 S 1 bf 192 - 192 -3.990531411465 -0.000012780134 2.669426464996 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 72 P 1 bf 193 - 195 -3.990531411465 -0.000012780134 2.669426464996 0.1100000000D+01 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 -3.255673437639 2.177663922048 -0.534187327522 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 74 SP 3 bf 197 - 200 -3.255673437639 2.177663922048 -0.534187327522 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 75 SP 1 bf 201 - 204 -3.255673437639 2.177663922048 -0.534187327522 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 -3.255673437639 2.177663922048 -0.534187327522 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 -3.255640624483 -2.177663940876 -0.534199216893 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 78 SP 3 bf 212 - 215 -3.255640624483 -2.177663940876 -0.534199216893 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 79 SP 1 bf 216 - 219 -3.255640624483 -2.177663940876 -0.534199216893 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 -3.255640624483 -2.177663940876 -0.534199216893 0.8000000000D+00 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3187758635 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= 225 RedAO= T EigKep= 8.33D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.597629959 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14385 -19.14385 -10.27154 -10.24020 -10.24002 Alpha occ. eigenvalues -- -10.19494 -10.19491 -10.18969 -10.18950 -10.18454 Alpha occ. eigenvalues -- -10.18371 -1.06247 -0.97526 -0.86235 -0.74943 Alpha occ. eigenvalues -- -0.74906 -0.74100 -0.63549 -0.60857 -0.59271 Alpha occ. eigenvalues -- -0.59187 -0.52501 -0.49598 -0.49557 -0.47680 Alpha occ. eigenvalues -- -0.46044 -0.42978 -0.42419 -0.41192 -0.39930 Alpha occ. eigenvalues -- -0.38802 -0.37959 -0.37535 -0.34926 -0.34123 Alpha occ. eigenvalues -- -0.31726 -0.30621 -0.30421 -0.26356 -0.25415 Alpha occ. eigenvalues -- -0.23252 Alpha virt. eigenvalues -- 0.01363 0.07634 0.09004 0.11832 0.11995 Alpha virt. eigenvalues -- 0.13753 0.13842 0.14081 0.15899 0.15984 Alpha virt. eigenvalues -- 0.16369 0.18076 0.18313 0.19301 0.20189 Alpha virt. eigenvalues -- 0.20927 0.21898 0.22487 0.23149 0.23845 Alpha virt. eigenvalues -- 0.25270 0.28521 0.30444 0.34159 0.40663 Alpha virt. eigenvalues -- 0.40929 0.47663 0.50454 0.52294 0.52807 Alpha virt. eigenvalues -- 0.53396 0.55587 0.55966 0.57938 0.59498 Alpha virt. eigenvalues -- 0.60060 0.61218 0.63340 0.64048 0.65131 Alpha virt. eigenvalues -- 0.67688 0.68217 0.69711 0.72229 0.74115 Alpha virt. eigenvalues -- 0.78797 0.79160 0.80076 0.80819 0.82018 Alpha virt. eigenvalues -- 0.82823 0.83080 0.83735 0.84587 0.84616 Alpha virt. eigenvalues -- 0.86787 0.87902 0.88292 0.90122 0.91681 Alpha virt. eigenvalues -- 0.92954 0.93185 0.95599 0.97009 1.00593 Alpha virt. eigenvalues -- 1.03993 1.07700 1.09444 1.12343 1.14868 Alpha virt. eigenvalues -- 1.18276 1.20176 1.24026 1.26769 1.27083 Alpha virt. eigenvalues -- 1.37489 1.37565 1.42729 1.44251 1.46907 Alpha virt. eigenvalues -- 1.52450 1.53612 1.61525 1.61981 1.64057 Alpha virt. eigenvalues -- 1.64307 1.65033 1.68344 1.71249 1.71516 Alpha virt. eigenvalues -- 1.74680 1.75590 1.77994 1.78701 1.83149 Alpha virt. eigenvalues -- 1.85302 1.87463 1.89414 1.89646 1.91527 Alpha virt. eigenvalues -- 1.93810 1.94635 1.95917 1.96500 1.96603 Alpha virt. eigenvalues -- 2.00337 2.01586 2.03283 2.03472 2.03925 Alpha virt. eigenvalues -- 2.08563 2.10522 2.10592 2.15986 2.18479 Alpha virt. eigenvalues -- 2.20897 2.22592 2.23318 2.27457 2.28780 Alpha virt. eigenvalues -- 2.29849 2.34458 2.34771 2.35279 2.36713 Alpha virt. eigenvalues -- 2.39987 2.41662 2.43610 2.44911 2.46663 Alpha virt. eigenvalues -- 2.47412 2.47741 2.51393 2.54027 2.56540 Alpha virt. eigenvalues -- 2.57650 2.58437 2.61182 2.61615 2.63113 Alpha virt. eigenvalues -- 2.64328 2.64556 2.70226 2.71916 2.73631 Alpha virt. eigenvalues -- 2.74836 2.76181 2.76617 2.77044 2.79999 Alpha virt. eigenvalues -- 2.82589 2.83744 2.87961 2.90327 2.90603 Alpha virt. eigenvalues -- 2.92133 2.95414 3.00191 3.00762 3.09733 Alpha virt. eigenvalues -- 3.22300 3.23199 3.28309 3.29177 3.31520 Alpha virt. eigenvalues -- 3.34374 3.38454 3.40559 3.40730 3.40898 Alpha virt. eigenvalues -- 3.44907 3.53660 3.70197 4.04670 4.26474 Alpha virt. eigenvalues -- 4.32292 4.40267 4.45787 4.57778 4.63298 Alpha virt. eigenvalues -- 4.70317 4.77474 4.85348 5.17509 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14385 -19.14385 -10.27154 -10.24020 -10.24002 1 1 C 1S 0.00001 -0.00001 -0.00007 -0.00013 0.00022 2 2S 0.00000 -0.00007 -0.00014 -0.00027 0.00059 3 2PX -0.00004 -0.00001 0.00007 0.00001 0.00004 4 2PY 0.00001 0.00004 0.00004 0.00005 0.00006 5 2PZ -0.00002 0.00000 0.00001 0.00015 -0.00024 6 3S -0.00009 0.00028 0.00110 -0.00011 -0.00304 7 3PX 0.00002 -0.00004 -0.00006 0.00003 0.00006 8 3PY 0.00005 -0.00006 0.00014 -0.00048 0.00248 9 3PZ -0.00001 -0.00020 -0.00056 -0.00041 0.00096 10 4XX 0.00004 -0.00002 -0.00012 -0.00009 0.00017 11 4YY 0.00004 0.00000 -0.00005 -0.00010 0.00023 12 4ZZ 0.00003 -0.00001 -0.00003 -0.00011 0.00017 13 4XY -0.00002 0.00000 -0.00001 0.00007 -0.00009 14 4XZ 0.00002 0.00002 -0.00001 0.00009 -0.00011 15 4YZ 0.00000 -0.00001 -0.00003 -0.00005 -0.00006 16 2 C 1S -0.00001 -0.00001 -0.00007 -0.00013 -0.00022 17 2S -0.00001 -0.00007 -0.00014 -0.00027 -0.00059 18 2PX 0.00003 -0.00002 0.00007 0.00001 -0.00004 19 2PY 0.00000 -0.00004 -0.00004 -0.00005 0.00006 20 2PZ 0.00002 0.00000 0.00001 0.00015 0.00024 21 3S 0.00013 0.00026 0.00110 -0.00012 0.00304 22 3PX -0.00002 -0.00004 -0.00006 0.00003 -0.00006 23 3PY 0.00006 0.00006 -0.00014 0.00048 0.00248 24 3PZ -0.00002 -0.00020 -0.00056 -0.00041 -0.00096 25 4XX -0.00004 -0.00001 -0.00012 -0.00009 -0.00017 26 4YY -0.00004 0.00000 -0.00005 -0.00010 -0.00023 27 4ZZ -0.00003 -0.00001 -0.00003 -0.00011 -0.00017 28 4XY -0.00002 0.00001 0.00001 -0.00007 -0.00009 29 4XZ -0.00001 0.00002 -0.00001 0.00009 0.00011 30 4YZ 0.00000 0.00001 0.00003 0.00005 -0.00006 31 3 C 1S -0.00001 0.00001 0.00005 0.00133 0.00132 32 2S -0.00006 0.00007 0.00021 -0.00025 -0.00048 33 2PX 0.00004 -0.00006 0.00003 0.00007 -0.00021 34 2PY -0.00002 0.00001 0.00002 -0.00003 -0.00002 35 2PZ -0.00001 0.00001 0.00000 -0.00001 -0.00032 36 3S -0.00010 -0.00002 -0.00142 0.00355 0.00617 37 3PX -0.00026 0.00040 0.00024 -0.00187 -0.00289 38 3PY 0.00005 -0.00016 -0.00078 0.00055 0.00175 39 3PZ 0.00006 -0.00028 -0.00053 -0.00050 0.00002 40 4XX -0.00003 -0.00001 0.00001 -0.00021 -0.00012 41 4YY -0.00004 0.00002 0.00003 -0.00015 -0.00023 42 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 43 4XY -0.00001 0.00002 0.00003 -0.00002 -0.00007 44 4XZ 0.00002 -0.00001 0.00004 -0.00006 -0.00006 45 4YZ 0.00000 0.00000 -0.00002 0.00002 0.00001 46 4 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00008 47 2S -0.00011 0.00010 -0.00005 -0.00016 -0.00020 48 2PX 0.00003 -0.00002 0.00000 0.00010 0.00014 49 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00005 50 2PZ 0.00001 -0.00001 0.00004 0.00007 0.00003 51 3S 0.00069 -0.00057 0.00019 0.00044 0.00050 52 3PX -0.00047 0.00031 -0.00027 -0.00044 -0.00103 53 3PY 0.00009 0.00008 0.00013 -0.00010 -0.00048 54 3PZ -0.00010 0.00001 -0.00003 -0.00045 -0.00093 55 4XX -0.00002 0.00002 0.00002 -0.00001 -0.00001 56 4YY -0.00003 0.00004 -0.00002 -0.00005 -0.00009 57 4ZZ -0.00004 0.00005 -0.00001 -0.00006 -0.00010 58 4XY 0.00000 -0.00002 -0.00001 0.00004 -0.00002 59 4XZ -0.00001 0.00001 -0.00003 0.00003 0.00005 60 4YZ 0.00000 0.00000 0.00001 -0.00001 -0.00004 61 5 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00008 62 2S 0.00012 0.00009 -0.00005 -0.00016 0.00020 63 2PX -0.00003 -0.00002 0.00000 0.00010 -0.00014 64 2PY 0.00001 -0.00002 0.00002 0.00002 0.00005 65 2PZ -0.00002 -0.00001 0.00004 0.00007 -0.00003 66 3S -0.00077 -0.00046 0.00019 0.00044 -0.00050 67 3PX 0.00051 0.00023 -0.00027 -0.00044 0.00103 68 3PY 0.00008 -0.00009 -0.00013 0.00010 -0.00048 69 3PZ 0.00010 0.00000 -0.00003 -0.00045 0.00093 70 4XX 0.00002 0.00002 0.00002 -0.00001 0.00001 71 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00009 72 4ZZ 0.00005 0.00005 -0.00001 -0.00006 0.00010 73 4XY 0.00001 0.00002 0.00001 -0.00004 -0.00002 74 4XZ 0.00001 0.00001 -0.00003 0.00003 -0.00005 75 4YZ 0.00000 0.00000 -0.00001 0.00001 -0.00004 76 6 C 1S 0.00002 0.00001 0.00005 0.00133 -0.00131 77 2S 0.00007 0.00006 0.00021 -0.00025 0.00048 78 2PX -0.00005 -0.00005 0.00003 0.00007 0.00022 79 2PY -0.00002 0.00000 -0.00002 0.00003 -0.00002 80 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00032 81 3S 0.00010 -0.00003 -0.00142 0.00356 -0.00617 82 3PX 0.00032 0.00036 0.00024 -0.00187 0.00289 83 3PY 0.00007 0.00015 0.00078 -0.00055 0.00175 84 3PZ -0.00010 -0.00027 -0.00053 -0.00050 -0.00002 85 4XX 0.00003 -0.00001 0.00001 -0.00021 0.00012 86 4YY 0.00004 0.00002 0.00003 -0.00015 0.00023 87 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 88 4XY -0.00001 -0.00002 -0.00003 0.00002 -0.00007 89 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00006 90 4YZ 0.00000 0.00000 0.00002 -0.00002 0.00001 91 7 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00013 92 2S 0.00004 -0.00006 -0.00022 0.00007 0.00005 93 3PX 0.00003 -0.00005 -0.00001 0.00002 0.00009 94 3PY 0.00001 -0.00001 -0.00001 0.00003 0.00002 95 3PZ 0.00000 0.00001 0.00003 -0.00004 -0.00004 96 8 H 1S 0.00001 0.00001 0.00000 0.00012 0.00011 97 2S -0.00001 0.00009 -0.00001 0.00032 0.00065 98 3PX 0.00001 0.00000 0.00002 0.00000 0.00002 99 3PY 0.00000 0.00000 0.00002 0.00003 -0.00002 100 3PZ 0.00000 -0.00001 0.00002 -0.00005 -0.00006 101 9 H 1S 0.00000 0.00001 0.00000 0.00012 -0.00011 102 2S 0.00002 0.00009 -0.00001 0.00032 -0.00065 103 3PX -0.00001 0.00000 0.00002 0.00000 -0.00002 104 3PY 0.00000 0.00000 -0.00002 -0.00003 -0.00002 105 3PZ 0.00000 -0.00001 0.00002 -0.00005 0.00006 106 10 H 1S 0.00001 0.00001 0.00002 0.00002 0.00006 107 2S 0.00014 -0.00007 0.00011 0.00046 0.00070 108 3PX 0.00000 0.00001 0.00000 -0.00005 -0.00005 109 3PY 0.00000 -0.00001 0.00000 0.00002 0.00002 110 3PZ -0.00001 0.00001 -0.00001 0.00002 0.00002 111 11 H 1S -0.00006 0.00004 -0.00003 -0.00006 -0.00013 112 2S -0.00003 0.00003 -0.00001 -0.00038 -0.00054 113 3PX 0.00002 -0.00001 0.00002 0.00005 0.00007 114 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00002 115 3PZ 0.00001 -0.00001 0.00000 0.00000 0.00001 116 12 H 1S -0.00001 0.00001 0.00002 0.00002 -0.00006 117 2S -0.00015 -0.00005 0.00011 0.00046 -0.00069 118 3PX 0.00000 0.00000 0.00000 -0.00005 0.00005 119 3PY 0.00001 0.00001 0.00000 -0.00002 0.00002 120 3PZ 0.00001 0.00001 -0.00001 0.00002 -0.00002 121 13 H 1S 0.00006 0.00003 -0.00003 -0.00006 0.00013 122 2S 0.00003 0.00003 -0.00001 -0.00039 0.00054 123 3PX -0.00002 -0.00001 0.00002 0.00005 -0.00007 124 3PY 0.00000 0.00000 0.00001 0.00001 0.00002 125 3PZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 126 14 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00013 127 2S -0.00005 -0.00006 -0.00022 0.00007 -0.00005 128 3PX -0.00004 -0.00004 -0.00001 0.00002 -0.00009 129 3PY 0.00001 0.00001 0.00001 -0.00003 0.00002 130 3PZ 0.00000 0.00001 0.00003 -0.00004 0.00004 131 15 C 1S 0.00001 0.00000 -0.00021 0.70252 -0.70235 132 2S 0.00008 0.00012 -0.00043 0.03506 -0.03645 133 2PX -0.00025 -0.00018 0.00002 -0.00037 0.00025 134 2PY 0.00011 0.00009 0.00015 -0.00009 -0.00005 135 2PZ 0.00008 0.00004 -0.00003 0.00033 -0.00041 136 3S -0.00155 -0.00096 0.00130 -0.01071 0.02604 137 3PX 0.00142 0.00058 -0.00069 -0.00024 0.00000 138 3PY -0.00028 -0.00034 -0.00052 -0.00066 -0.00524 139 3PZ -0.00039 -0.00003 0.00093 -0.00177 0.00494 140 4XX 0.00021 0.00012 0.00008 -0.00611 0.00582 141 4YY 0.00011 0.00001 -0.00009 -0.00635 0.00572 142 4ZZ 0.00008 0.00005 -0.00009 -0.00593 0.00557 143 4XY -0.00007 -0.00007 0.00003 -0.00005 -0.00001 144 4XZ -0.00006 -0.00004 -0.00012 -0.00006 0.00005 145 4YZ 0.00001 0.00003 0.00000 -0.00018 0.00006 146 16 C 1S -0.00001 0.00000 -0.00021 0.70199 0.70288 147 2S -0.00006 0.00013 -0.00043 0.03503 0.03647 148 2PX 0.00022 -0.00021 0.00002 -0.00037 -0.00025 149 2PY 0.00009 -0.00011 -0.00015 0.00009 -0.00005 150 2PZ -0.00008 0.00005 -0.00003 0.00033 0.00041 151 3S 0.00139 -0.00118 0.00130 -0.01069 -0.02605 152 3PX -0.00132 0.00079 -0.00069 -0.00024 0.00000 153 3PY -0.00022 0.00038 0.00052 0.00066 -0.00524 154 3PZ 0.00038 -0.00009 0.00093 -0.00177 -0.00494 155 4XX -0.00018 0.00015 0.00008 -0.00610 -0.00582 156 4YY -0.00010 0.00003 -0.00009 -0.00634 -0.00573 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0.00000 0.00000 0.00000 0.00053 210 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 211 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 215 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 3S -0.00029 0.00002 0.00000 0.00000 0.00000 217 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 218 3PY 0.00009 -0.00003 0.00000 0.00000 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 220 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 221 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 222 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 23 O 1S 2.07649 212 2S -0.04153 0.49782 213 2PX 0.00000 0.00000 0.59633 214 2PY 0.00000 0.00000 0.00000 0.66071 215 2PZ 0.00000 0.00000 0.00000 0.00000 0.76153 216 3S -0.04271 0.46514 0.00000 0.00000 0.00000 217 3PX 0.00000 0.00000 0.18414 0.00000 0.00000 218 3PY 0.00000 0.00000 0.00000 0.21723 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 0.26093 220 4XX -0.00053 -0.00079 0.00000 0.00000 0.00000 221 4YY -0.00041 -0.00495 0.00000 0.00000 0.00000 222 4ZZ -0.00040 -0.00523 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 217 218 219 220 216 3S 0.79789 217 3PX 0.00000 0.23567 218 3PY 0.00000 0.00000 0.28680 219 3PZ 0.00000 0.00000 0.00000 0.36141 220 4XX -0.00225 0.00000 0.00000 0.00000 0.00111 221 4YY -0.01303 0.00000 0.00000 0.00000 -0.00008 222 4ZZ -0.00766 0.00000 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 222 223 224 225 221 4YY 0.00264 222 4ZZ -0.00002 0.00068 223 4XY 0.00000 0.00000 0.00142 224 4XZ 0.00000 0.00000 0.00000 0.00053 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 Gross orbital populations: 1 1 1 C 1S 1.99219 2 2S 0.70687 3 2PX 0.57249 4 2PY 0.76696 5 2PZ 0.71642 6 3S 0.52223 7 3PX 0.41802 8 3PY 0.18281 9 3PZ 0.19457 10 4XX -0.02430 11 4YY -0.00053 12 4ZZ -0.00209 13 4XY 0.00583 14 4XZ 0.00254 15 4YZ 0.01348 16 2 C 1S 1.99219 17 2S 0.70687 18 2PX 0.57249 19 2PY 0.76697 20 2PZ 0.71642 21 3S 0.52223 22 3PX 0.41802 23 3PY 0.18281 24 3PZ 0.19457 25 4XX -0.02430 26 4YY -0.00053 27 4ZZ -0.00209 28 4XY 0.00583 29 4XZ 0.00254 30 4YZ 0.01348 31 3 C 1S 1.99301 32 2S 0.68077 33 2PX 0.68408 34 2PY 0.71296 35 2PZ 0.69127 36 3S 0.60659 37 3PX 0.22157 38 3PY 0.28278 39 3PZ 0.23015 40 4XX -0.00597 41 4YY -0.00196 42 4ZZ -0.00396 43 4XY 0.00571 44 4XZ 0.01062 45 4YZ 0.00674 46 4 C 1S 1.99232 47 2S 0.68448 48 2PX 0.69237 49 2PY 0.68421 50 2PZ 0.70746 51 3S 0.58349 52 3PX 0.27590 53 3PY 0.25695 54 3PZ 0.30269 55 4XX -0.00577 56 4YY -0.00453 57 4ZZ -0.00799 58 4XY 0.00667 59 4XZ 0.00677 60 4YZ 0.00637 61 5 C 1S 1.99232 62 2S 0.68448 63 2PX 0.69237 64 2PY 0.68421 65 2PZ 0.70746 66 3S 0.58349 67 3PX 0.27590 68 3PY 0.25695 69 3PZ 0.30269 70 4XX -0.00577 71 4YY -0.00453 72 4ZZ -0.00799 73 4XY 0.00667 74 4XZ 0.00677 75 4YZ 0.00637 76 6 C 1S 1.99301 77 2S 0.68077 78 2PX 0.68408 79 2PY 0.71296 80 2PZ 0.69127 81 3S 0.60659 82 3PX 0.22157 83 3PY 0.28278 84 3PZ 0.23015 85 4XX -0.00597 86 4YY -0.00196 87 4ZZ -0.00396 88 4XY 0.00571 89 4XZ 0.01062 90 4YZ 0.00674 91 7 H 1S 0.53400 92 2S 0.36547 93 3PX 0.00216 94 3PY 0.00756 95 3PZ 0.00200 96 8 H 1S 0.53848 97 2S 0.35987 98 3PX 0.00293 99 3PY 0.00426 100 3PZ 0.00614 101 9 H 1S 0.53848 102 2S 0.35987 103 3PX 0.00293 104 3PY 0.00426 105 3PZ 0.00614 106 10 H 1S 0.53183 107 2S 0.35451 108 3PX 0.00529 109 3PY 0.00276 110 3PZ 0.00367 111 11 H 1S 0.53302 112 2S 0.36169 113 3PX 0.00237 114 3PY 0.00284 115 3PZ 0.00661 116 12 H 1S 0.53183 117 2S 0.35451 118 3PX 0.00529 119 3PY 0.00276 120 3PZ 0.00367 121 13 H 1S 0.53302 122 2S 0.36169 123 3PX 0.00237 124 3PY 0.00284 125 3PZ 0.00661 126 14 H 1S 0.53400 127 2S 0.36547 128 3PX 0.00216 129 3PY 0.00756 130 3PZ 0.00200 131 15 C 1S 1.99273 132 2S 0.70038 133 2PX 0.59789 134 2PY 0.70427 135 2PZ 0.70265 136 3S 0.49214 137 3PX 0.12716 138 3PY 0.22754 139 3PZ 0.24856 140 4XX 0.00461 141 4YY -0.00168 142 4ZZ -0.00399 143 4XY 0.01007 144 4XZ 0.01433 145 4YZ 0.00758 146 16 C 1S 1.99273 147 2S 0.70038 148 2PX 0.59789 149 2PY 0.70427 150 2PZ 0.70265 151 3S 0.49214 152 3PX 0.12716 153 3PY 0.22754 154 3PZ 0.24856 155 4XX 0.00461 156 4YY -0.00168 157 4ZZ -0.00399 158 4XY 0.01007 159 4XZ 0.01433 160 4YZ 0.00758 161 17 C 1S 1.99206 162 2S 0.71971 163 2PX 0.71284 164 2PY 0.52549 165 2PZ 0.71579 166 3S 0.43385 167 3PX 0.21972 168 3PY 0.10748 169 3PZ 0.21914 170 4XX 0.00045 171 4YY 0.00217 172 4ZZ 0.00088 173 4XY 0.01656 174 4XZ 0.00718 175 4YZ 0.01933 176 18 H 1S 0.53858 177 2S 0.35394 178 3PX 0.00146 179 3PY 0.00298 180 3PZ 0.00675 181 19 H 1S 0.53858 182 2S 0.35394 183 3PX 0.00146 184 3PY 0.00298 185 3PZ 0.00675 186 20 H 1S 0.54356 187 2S 0.34173 188 3PX 0.00747 189 3PY 0.00111 190 3PZ 0.00218 191 21 H 1S 0.54319 192 2S 0.35040 193 3PX 0.00224 194 3PY 0.00137 195 3PZ 0.00763 196 22 O 1S 1.99240 197 2S 0.89437 198 2PX 0.87806 199 2PY 0.95646 200 2PZ 1.06411 201 3S 1.03829 202 3PX 0.49268 203 3PY 0.57611 204 3PZ 0.63626 205 4XX 0.00490 206 4YY -0.00378 207 4ZZ -0.01119 208 4XY 0.00722 209 4XZ 0.00335 210 4YZ 0.00532 211 23 O 1S 1.99240 212 2S 0.89437 213 2PX 0.87806 214 2PY 0.95646 215 2PZ 1.06411 216 3S 1.03829 217 3PX 0.49268 218 3PY 0.57611 219 3PZ 0.63626 220 4XX 0.00490 221 4YY -0.00378 222 4ZZ -0.01119 223 4XY 0.00722 224 4XZ 0.00335 225 4YZ 0.00532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901738 0.652539 -0.045736 -0.030719 -0.033933 0.357367 2 C 0.652539 4.901737 0.357365 -0.033933 -0.030719 -0.045736 3 C -0.045736 0.357365 5.046013 0.325246 -0.044877 0.005064 4 C -0.030719 -0.033933 0.325246 5.010392 0.352978 -0.044877 5 C -0.033933 -0.030719 -0.044877 0.352978 5.010395 0.325244 6 C 0.357367 -0.045736 0.005064 -0.044877 0.325244 5.046013 7 H 0.006186 -0.035992 0.378974 -0.034393 0.005257 0.000012 8 H -0.045295 0.380109 -0.042632 0.002832 -0.000014 0.004987 9 H 0.380109 -0.045295 0.004987 -0.000014 0.002832 -0.042633 10 H 0.002141 -0.005095 -0.025249 0.373754 -0.031916 0.001631 11 H 0.001074 0.005169 -0.034663 0.369008 -0.033166 0.001137 12 H -0.005095 0.002141 0.001631 -0.031915 0.373753 -0.025248 13 H 0.005169 0.001074 0.001137 -0.033166 0.369008 -0.034663 14 H -0.035992 0.006185 0.000012 0.005257 -0.034393 0.378974 15 C -0.027877 -0.027021 -0.048736 -0.014521 -0.037343 0.338382 16 C -0.027020 -0.027877 0.338382 -0.037343 -0.014521 -0.048737 17 C -0.000706 -0.000706 -0.000548 -0.000045 -0.000045 -0.000549 18 H 0.005451 0.000722 0.002683 0.000388 -0.000603 -0.056151 19 H 0.000722 0.005451 -0.056151 -0.000602 0.000388 0.002683 20 H 0.000410 0.000410 -0.000375 0.000013 0.000013 -0.000374 21 H 0.001916 0.001915 0.002826 -0.000109 -0.000109 0.002826 22 O 0.006045 -0.001018 0.000124 0.000231 0.002934 -0.051115 23 O -0.001018 0.006046 -0.051115 0.002934 0.000231 0.000124 7 8 9 10 11 12 1 C 0.006186 -0.045295 0.380109 0.002141 0.001074 -0.005095 2 C -0.035992 0.380109 -0.045295 -0.005095 0.005169 0.002141 3 C 0.378974 -0.042632 0.004987 -0.025249 -0.034663 0.001631 4 C -0.034393 0.002832 -0.000014 0.373754 0.369008 -0.031915 5 C 0.005257 -0.000014 0.002832 -0.031916 -0.033166 0.373753 6 C 0.000012 0.004987 -0.042633 0.001631 0.001137 -0.025248 7 H 0.637787 -0.006588 -0.000133 -0.002899 -0.002161 -0.000136 8 H -0.006588 0.621823 -0.006388 0.000663 -0.000201 -0.000020 9 H -0.000133 -0.006388 0.621824 -0.000020 0.000020 0.000663 10 H -0.002899 0.000663 -0.000020 0.627428 -0.038060 -0.012645 11 H -0.002161 -0.000201 0.000020 -0.038060 0.643533 0.004698 12 H -0.000136 -0.000020 0.000663 -0.012645 0.004698 0.627430 13 H -0.000153 0.000020 -0.000201 0.004698 -0.010532 -0.038060 14 H 0.000001 -0.000133 -0.006588 -0.000136 -0.000153 -0.002899 15 C 0.005131 0.000151 0.002060 0.000239 0.001432 0.003784 16 C -0.035305 0.002060 0.000151 0.003784 -0.005481 0.000239 17 C -0.000347 -0.000167 -0.000167 0.000002 -0.000005 0.000002 18 H -0.000152 0.000017 -0.000176 0.000021 -0.000348 -0.000212 19 H -0.004349 -0.000176 0.000017 -0.000212 0.005177 0.000021 20 H -0.000002 -0.000003 -0.000003 0.000000 0.000000 0.000000 21 H 0.000110 0.000441 0.000441 0.000002 -0.000003 0.000002 22 O -0.000061 -0.000029 0.000224 0.000001 0.000001 -0.000068 23 O 0.000402 0.000224 -0.000029 -0.000068 0.000060 0.000001 13 14 15 16 17 18 1 C 0.005169 -0.035992 -0.027877 -0.027020 -0.000706 0.005451 2 C 0.001074 0.006185 -0.027021 -0.027877 -0.000706 0.000722 3 C 0.001137 0.000012 -0.048736 0.338382 -0.000548 0.002683 4 C -0.033166 0.005257 -0.014521 -0.037343 -0.000045 0.000388 5 C 0.369008 -0.034393 -0.037343 -0.014521 -0.000045 -0.000603 6 C -0.034663 0.378974 0.338382 -0.048737 -0.000549 -0.056151 7 H -0.000153 0.000001 0.005131 -0.035305 -0.000347 -0.000152 8 H 0.000020 -0.000133 0.000151 0.002060 -0.000167 0.000017 9 H -0.000201 -0.006588 0.002060 0.000151 -0.000167 -0.000176 10 H 0.004698 -0.000136 0.000239 0.003784 0.000002 0.000021 11 H -0.010532 -0.000153 0.001432 -0.005481 -0.000005 -0.000348 12 H -0.038060 -0.002899 0.003784 0.000239 0.000002 -0.000212 13 H 0.643533 -0.002161 -0.005481 0.001432 -0.000005 0.005178 14 H -0.002161 0.637786 -0.035305 0.005131 -0.000347 -0.004348 15 C -0.005481 -0.035305 4.854399 0.323374 -0.052676 0.375959 16 C 0.001432 0.005131 0.323374 4.854399 -0.052677 -0.032210 17 C -0.000005 -0.000347 -0.052676 -0.052677 4.546062 0.006107 18 H 0.005178 -0.004348 0.375959 -0.032210 0.006107 0.647445 19 H -0.000348 -0.000152 -0.032210 0.375959 0.006107 -0.005651 20 H 0.000000 -0.000002 0.003339 0.003339 0.373226 0.000126 21 H -0.000003 0.000110 0.000628 0.000628 0.364136 -0.000471 22 O 0.000060 0.000402 0.231322 -0.034786 0.253008 -0.042274 23 O 0.000001 -0.000061 -0.034786 0.231321 0.253008 0.002214 19 20 21 22 23 1 C 0.000722 0.000410 0.001916 0.006045 -0.001018 2 C 0.005451 0.000410 0.001915 -0.001018 0.006046 3 C -0.056151 -0.000375 0.002826 0.000124 -0.051115 4 C -0.000602 0.000013 -0.000109 0.000231 0.002934 5 C 0.000388 0.000013 -0.000109 0.002934 0.000231 6 C 0.002683 -0.000374 0.002826 -0.051115 0.000124 7 H -0.004349 -0.000002 0.000110 -0.000061 0.000402 8 H -0.000176 -0.000003 0.000441 -0.000029 0.000224 9 H 0.000017 -0.000003 0.000441 0.000224 -0.000029 10 H -0.000212 0.000000 0.000002 0.000001 -0.000068 11 H 0.005177 0.000000 -0.000003 0.000001 0.000060 12 H 0.000021 0.000000 0.000002 -0.000068 0.000001 13 H -0.000348 0.000000 -0.000003 0.000060 0.000001 14 H -0.000152 -0.000002 0.000110 0.000402 -0.000061 15 C -0.032210 0.003339 0.000628 0.231322 -0.034786 16 C 0.375959 0.003339 0.000628 -0.034786 0.231321 17 C 0.006107 0.373226 0.364136 0.253008 0.253008 18 H -0.005651 0.000126 -0.000471 -0.042274 0.002214 19 H 0.647446 0.000126 -0.000471 0.002214 -0.042274 20 H 0.000126 0.641765 -0.059866 -0.033045 -0.033045 21 H -0.000471 -0.059866 0.687850 -0.048981 -0.048982 22 O 0.002214 -0.033045 -0.048981 8.297989 -0.048621 23 O -0.042274 -0.033045 -0.048982 -0.048621 8.297992 Mulliken charges: 1 1 C -0.067476 2 C -0.067473 3 C -0.114362 4 C -0.181396 5 C -0.181396 6 C -0.114362 7 H 0.088811 8 H 0.088318 9 H 0.088317 10 H 0.101934 11 H 0.093463 12 H 0.101934 13 H 0.093463 14 H 0.088811 15 C 0.175758 16 C 0.175759 17 C 0.307329 18 H 0.096284 19 H 0.096284 20 H 0.103949 21 H 0.095167 22 O -0.534557 23 O -0.534559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020841 2 C 0.020845 3 C -0.025551 4 C 0.014002 5 C 0.014000 6 C -0.025550 15 C 0.272042 16 C 0.272043 17 C 0.506445 22 O -0.534557 23 O -0.534559 Electronic spatial extent (au): = 1342.0216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7092 Y= 0.0000 Z= 0.1841 Tot= 1.7191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0875 YY= -66.7371 ZZ= -62.0480 XY= 0.0000 XZ= -2.0753 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1299 YY= -1.7796 ZZ= 2.9095 XY= 0.0000 XZ= -2.0753 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7244 YYY= -0.0001 ZZZ= -2.0147 XYY= 6.9920 XXY= -0.0002 XXZ= 3.4822 XZZ= -5.4448 YZZ= 0.0001 YYZ= 1.8149 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.9758 YYYY= -450.4409 ZZZZ= -350.7767 XXXY= 0.0004 XXXZ= -5.5387 YYYX= -0.0004 YYYZ= -0.0003 ZZZX= 2.1662 ZZZY= 0.0002 XXYY= -251.6979 XXZZ= -221.6440 YYZZ= -128.1246 XXYZ= 0.0001 YYXZ= 1.2041 ZZXY= 0.0000 N-N= 6.733187758635D+02 E-N=-2.511898254507D+03 KE= 4.958187193146D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143853 29.026988 2 O -19.143849 29.026888 3 O -10.271543 15.890357 4 O -10.240195 15.888153 5 O -10.240016 15.896475 6 O -10.194938 15.896127 7 O -10.194909 15.886516 8 O -10.189687 15.883673 9 O -10.189497 15.890591 10 O -10.184544 15.875895 11 O -10.183709 15.889288 12 O -1.062466 2.258125 13 O -0.975259 2.723065 14 O -0.862351 1.370345 15 O -0.749433 1.508123 16 O -0.749057 1.592433 17 O -0.740999 1.506201 18 O -0.635492 1.705723 19 O -0.608574 1.635992 20 O -0.592709 1.375285 21 O -0.591869 1.507871 22 O -0.525014 0.965517 23 O -0.495980 1.160613 24 O -0.495574 1.538775 25 O -0.476797 1.402423 26 O -0.460438 1.154427 27 O -0.429785 1.511836 28 O -0.424195 1.172973 29 O -0.411920 1.266668 30 O -0.399302 1.306983 31 O -0.388019 1.485939 32 O -0.379588 1.269006 33 O -0.375348 1.497664 34 O -0.349263 1.575705 35 O -0.341233 1.545669 36 O -0.317259 2.231533 37 O -0.306208 1.454570 38 O -0.304211 1.562939 39 O -0.263558 1.614724 40 O -0.254150 2.184125 41 O -0.232518 1.773155 42 V 0.013629 1.384652 43 V 0.076336 0.915493 44 V 0.090035 1.352401 45 V 0.118323 0.914483 46 V 0.119949 1.832212 47 V 0.137529 1.092303 48 V 0.138422 1.094505 49 V 0.140806 1.157268 50 V 0.158991 1.440008 51 V 0.159843 1.270202 52 V 0.163688 1.640833 53 V 0.180761 1.317540 54 V 0.183131 1.197065 55 V 0.193014 1.292864 56 V 0.201890 1.868406 57 V 0.209273 1.597148 58 V 0.218983 1.600674 59 V 0.224874 1.280257 60 V 0.231494 2.123827 61 V 0.238445 1.392743 62 V 0.252699 1.713036 63 V 0.285214 1.993015 64 V 0.304441 2.103812 65 V 0.341591 1.929602 66 V 0.406628 2.290944 67 V 0.409292 2.020744 68 V 0.476634 1.592466 69 V 0.504535 2.099919 70 V 0.522944 1.901053 71 V 0.528069 1.873614 72 V 0.533957 2.514102 73 V 0.555871 2.194697 74 V 0.559664 2.101613 75 V 0.579383 1.902973 76 V 0.594982 2.460648 77 V 0.600596 2.215503 78 V 0.612183 2.548139 79 V 0.633404 2.122550 80 V 0.640477 2.743104 81 V 0.651312 2.567438 82 V 0.676877 2.202968 83 V 0.682167 2.596590 84 V 0.697106 2.292695 85 V 0.722290 2.086593 86 V 0.741146 2.233161 87 V 0.787975 2.410944 88 V 0.791595 2.428253 89 V 0.800761 2.644268 90 V 0.808194 2.354823 91 V 0.820180 2.442827 92 V 0.828234 2.442448 93 V 0.830796 2.662489 94 V 0.837348 2.501210 95 V 0.845872 2.591522 96 V 0.846162 2.298435 97 V 0.867871 2.334441 98 V 0.879025 2.793577 99 V 0.882916 2.488236 100 V 0.901224 2.471266 101 V 0.916805 2.595980 102 V 0.929538 2.607911 103 V 0.931849 2.529109 104 V 0.955990 2.554202 105 V 0.970088 2.458266 106 V 1.005933 2.563333 107 V 1.039926 2.553131 108 V 1.076996 2.426697 109 V 1.094440 2.680509 110 V 1.123429 2.539662 111 V 1.148682 2.429531 112 V 1.182765 2.739415 113 V 1.201763 2.298562 114 V 1.240263 2.338194 115 V 1.267691 2.405591 116 V 1.270832 2.618859 117 V 1.374893 2.961909 118 V 1.375649 2.794216 119 V 1.427292 2.579373 120 V 1.442505 2.552046 121 V 1.469072 2.595588 122 V 1.524500 2.634418 123 V 1.536124 2.702146 124 V 1.615249 2.684430 125 V 1.619813 2.790488 126 V 1.640572 2.799160 127 V 1.643067 2.791376 128 V 1.650331 2.861053 129 V 1.683442 2.983478 130 V 1.712489 2.995474 131 V 1.715156 2.872324 132 V 1.746798 3.017892 133 V 1.755897 2.810436 134 V 1.779945 2.931974 135 V 1.787013 3.057076 136 V 1.831488 3.355060 137 V 1.853024 3.031962 138 V 1.874629 3.283931 139 V 1.894139 3.294837 140 V 1.896463 3.171068 141 V 1.915268 3.178290 142 V 1.938096 3.478851 143 V 1.946348 3.258074 144 V 1.959172 3.434914 145 V 1.965004 3.266285 146 V 1.966029 3.346697 147 V 2.003368 3.204304 148 V 2.015856 3.472494 149 V 2.032829 3.267797 150 V 2.034718 3.378998 151 V 2.039252 3.237163 152 V 2.085628 3.354752 153 V 2.105225 3.570822 154 V 2.105921 3.278368 155 V 2.159861 3.760690 156 V 2.184785 3.364215 157 V 2.208968 3.498988 158 V 2.225921 3.371362 159 V 2.233176 3.382388 160 V 2.274569 3.329024 161 V 2.287795 3.651070 162 V 2.298492 3.632715 163 V 2.344577 3.612616 164 V 2.347708 3.502290 165 V 2.352789 3.576471 166 V 2.367131 3.544401 167 V 2.399865 3.661890 168 V 2.416624 3.374192 169 V 2.436100 3.458536 170 V 2.449111 3.508852 171 V 2.466625 3.484856 172 V 2.474115 3.356667 173 V 2.477407 3.768427 174 V 2.513925 3.775821 175 V 2.540270 3.730959 176 V 2.565400 3.758703 177 V 2.576499 3.907974 178 V 2.584369 3.644690 179 V 2.611819 3.763852 180 V 2.616153 3.910963 181 V 2.631128 3.980484 182 V 2.643278 3.962414 183 V 2.645563 3.808936 184 V 2.702257 3.987905 185 V 2.719157 3.903004 186 V 2.736313 3.860059 187 V 2.748357 4.018605 188 V 2.761805 4.009808 189 V 2.766172 4.101585 190 V 2.770442 3.802895 191 V 2.799990 4.123378 192 V 2.825894 4.100063 193 V 2.837441 4.095939 194 V 2.879611 4.196915 195 V 2.903265 4.527574 196 V 2.906028 4.145365 197 V 2.921326 4.256499 198 V 2.954141 4.286567 199 V 3.001910 4.346139 200 V 3.007620 4.246206 201 V 3.097334 4.714365 202 V 3.222997 4.953473 203 V 3.231991 5.067713 204 V 3.283093 5.063374 205 V 3.291767 5.031986 206 V 3.315196 4.933879 207 V 3.343741 5.064820 208 V 3.384538 5.367276 209 V 3.405593 5.097799 210 V 3.407295 5.140599 211 V 3.408984 5.046401 212 V 3.449071 5.094000 213 V 3.536600 5.143751 214 V 3.701965 5.769411 215 V 4.046699 10.742744 216 V 4.264744 10.624305 217 V 4.322916 9.877947 218 V 4.402672 10.014070 219 V 4.457869 10.173533 220 V 4.577779 10.574585 221 V 4.632980 9.989344 222 V 4.703167 10.571137 223 V 4.774740 10.633779 224 V 4.853482 11.043655 225 V 5.175094 12.046039 Total kinetic energy from orbitals= 4.958187193146D+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 0.000621430 0.002776123 -0.006420604 2 6 0.000624291 -0.002793023 -0.006413537 3 6 -0.001134829 0.001796652 -0.004314193 4 6 -0.009038954 0.008514823 -0.000911296 5 6 -0.009031207 -0.008527585 -0.000888612 6 6 -0.001133126 -0.001808832 -0.004310415 7 1 0.000211867 -0.009144079 -0.001306219 8 1 0.000435236 -0.000518106 0.006892149 9 1 0.000434662 0.000536959 0.006890508 10 1 0.005486776 -0.001461752 -0.003359756 11 1 0.001653897 -0.001031162 0.003436119 12 1 0.005486069 0.001459304 -0.003363944 13 1 0.001653115 0.001042242 0.003434461 14 1 0.000202167 0.009140799 -0.001330400 15 6 0.013416136 -0.006401152 0.003531651 16 6 0.013410004 0.006423851 0.003515243 17 6 -0.019627613 -0.000039370 -0.022845728 18 1 -0.006863104 0.005622698 0.005016188 19 1 -0.006857296 -0.005616588 0.005030197 20 1 -0.001693111 0.000009946 0.008317880 21 1 0.007621671 0.000002019 -0.001612914 22 8 0.002054606 0.012033087 0.005491069 23 8 0.002067312 -0.012016853 0.005522154 ------------------------------------------------------------------- Cartesian Forces: Max 0.022845728 RMS 0.006497325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013817368 RMS 0.002971815 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01314 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04479 0.04522 0.04906 0.04911 Eigenvalues --- 0.04916 0.05036 0.05513 0.06867 0.07305 Eigenvalues --- 0.07635 0.07751 0.07843 0.07857 0.08365 Eigenvalues --- 0.08526 0.08780 0.09458 0.10152 0.10229 Eigenvalues --- 0.11379 0.11857 0.12319 0.16000 0.16000 Eigenvalues --- 0.16730 0.18437 0.20530 0.23541 0.24177 Eigenvalues --- 0.25528 0.25753 0.27097 0.27424 0.28076 Eigenvalues --- 0.30089 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33380 0.33380 0.33714 Eigenvalues --- 0.33803 0.35841 0.36013 0.36214 0.36214 Eigenvalues --- 0.38976 0.39093 0.50961 RFO step: Lambda=-7.61579692D-03 EMin= 3.63876723D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03014880 RMS(Int)= 0.00076179 Iteration 2 RMS(Cart)= 0.00071291 RMS(Int)= 0.00031465 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00031465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53479 -0.00495 0.00000 -0.01040 -0.01073 2.52406 R2 2.86169 -0.00017 0.00000 -0.00193 -0.00206 2.85963 R3 2.03748 0.00525 0.00000 0.01419 0.01419 2.05167 R4 2.86169 -0.00017 0.00000 -0.00192 -0.00206 2.85963 R5 2.03748 0.00525 0.00000 0.01419 0.01419 2.05167 R6 2.93761 0.00081 0.00000 0.00421 0.00421 2.94181 R7 2.09218 -0.00918 0.00000 -0.02728 -0.02728 2.06490 R8 2.93529 -0.00294 0.00000 -0.01049 -0.01037 2.92492 R9 2.92256 0.00270 0.00000 0.01319 0.01317 2.93573 R10 2.08711 -0.00654 0.00000 -0.01925 -0.01925 2.06785 R11 2.08390 -0.00373 0.00000 -0.01091 -0.01091 2.07298 R12 2.93761 0.00081 0.00000 0.00421 0.00421 2.94181 R13 2.08711 -0.00654 0.00000 -0.01926 -0.01926 2.06785 R14 2.08390 -0.00373 0.00000 -0.01092 -0.01092 2.07298 R15 2.09218 -0.00918 0.00000 -0.02728 -0.02728 2.06490 R16 2.93529 -0.00294 0.00000 -0.01049 -0.01037 2.92492 R17 2.94537 -0.00426 0.00000 -0.01642 -0.01626 2.92911 R18 2.09028 -0.00677 0.00000 -0.02005 -0.02005 2.07022 R19 2.72881 -0.00591 0.00000 -0.01501 -0.01506 2.71375 R20 2.09027 -0.00677 0.00000 -0.02005 -0.02005 2.07022 R21 2.72881 -0.00591 0.00000 -0.01501 -0.01506 2.71375 R22 2.07664 -0.00372 0.00000 -0.01076 -0.01076 2.06589 R23 2.07816 -0.00311 0.00000 -0.00902 -0.00902 2.06914 R24 2.72171 -0.01382 0.00000 -0.03378 -0.03363 2.68808 R25 2.72171 -0.01382 0.00000 -0.03378 -0.03363 2.68808 A1 2.00110 -0.00009 0.00000 -0.00601 -0.00597 1.99513 A2 2.20503 -0.00456 0.00000 -0.02444 -0.02446 2.18057 A3 2.07706 0.00464 0.00000 0.03045 0.03043 2.10749 A4 2.00110 -0.00009 0.00000 -0.00600 -0.00597 1.99512 A5 2.20503 -0.00456 0.00000 -0.02444 -0.02446 2.18057 A6 2.07706 0.00464 0.00000 0.03045 0.03043 2.10749 A7 1.87247 0.00146 0.00000 0.01404 0.01405 1.88652 A8 1.95860 0.00058 0.00000 0.00276 0.00266 1.96126 A9 1.90147 -0.00126 0.00000 0.00029 0.00035 1.90182 A10 1.94968 -0.00169 0.00000 -0.01089 -0.01086 1.93882 A11 1.85008 0.00151 0.00000 0.00741 0.00730 1.85738 A12 1.92729 -0.00051 0.00000 -0.01252 -0.01258 1.91471 A13 1.91810 -0.00159 0.00000 -0.01073 -0.01075 1.90735 A14 1.90657 0.00022 0.00000 0.00180 0.00185 1.90842 A15 1.92602 -0.00035 0.00000 -0.01025 -0.01030 1.91572 A16 1.92456 0.00120 0.00000 0.01292 0.01286 1.93742 A17 1.93433 0.00066 0.00000 0.00208 0.00198 1.93631 A18 1.85322 -0.00007 0.00000 0.00484 0.00480 1.85802 A19 1.91810 -0.00159 0.00000 -0.01073 -0.01075 1.90735 A20 1.92456 0.00120 0.00000 0.01292 0.01286 1.93742 A21 1.93433 0.00066 0.00000 0.00208 0.00197 1.93631 A22 1.90657 0.00022 0.00000 0.00180 0.00185 1.90843 A23 1.92602 -0.00035 0.00000 -0.01026 -0.01030 1.91572 A24 1.85322 -0.00007 0.00000 0.00484 0.00481 1.85802 A25 1.87247 0.00146 0.00000 0.01404 0.01405 1.88652 A26 1.95860 0.00058 0.00000 0.00276 0.00266 1.96126 A27 1.90148 -0.00126 0.00000 0.00029 0.00034 1.90183 A28 1.94969 -0.00169 0.00000 -0.01089 -0.01086 1.93882 A29 1.85007 0.00151 0.00000 0.00741 0.00730 1.85737 A30 1.92729 -0.00051 0.00000 -0.01252 -0.01258 1.91471 A31 1.91425 0.00013 0.00000 -0.00357 -0.00368 1.91057 A32 1.95524 -0.00287 0.00000 -0.03944 -0.04092 1.91432 A33 1.94961 0.00274 0.00000 0.03477 0.03468 1.98429 A34 1.99396 -0.00031 0.00000 -0.03018 -0.03150 1.96246 A35 1.83211 -0.00142 0.00000 0.00218 0.00196 1.83407 A36 1.81315 0.00211 0.00000 0.04381 0.04459 1.85774 A37 1.91426 0.00013 0.00000 -0.00358 -0.00368 1.91058 A38 1.95524 -0.00287 0.00000 -0.03944 -0.04092 1.91432 A39 1.94960 0.00274 0.00000 0.03477 0.03468 1.98428 A40 1.99396 -0.00031 0.00000 -0.03018 -0.03150 1.96246 A41 1.83211 -0.00142 0.00000 0.00218 0.00197 1.83407 A42 1.81315 0.00211 0.00000 0.04381 0.04459 1.85774 A43 2.02526 -0.00732 0.00000 -0.07015 -0.07013 1.95513 A44 1.87267 0.00108 0.00000 0.01758 0.01691 1.88958 A45 1.87267 0.00108 0.00000 0.01758 0.01691 1.88958 A46 1.91516 0.00085 0.00000 0.00884 0.00858 1.92374 A47 1.91516 0.00085 0.00000 0.00884 0.00858 1.92373 A48 1.85495 0.00446 0.00000 0.02535 0.02506 1.88001 A49 1.90051 -0.00072 0.00000 -0.01065 -0.01042 1.89009 A50 1.90052 -0.00072 0.00000 -0.01065 -0.01043 1.89009 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14144 0.00004 0.00000 -0.00284 -0.00274 3.13901 D3 3.14144 -0.00004 0.00000 0.00284 0.00274 -3.13901 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00624 -0.00102 0.00000 -0.00733 -0.00738 -1.01362 D6 3.12908 -0.00027 0.00000 -0.00511 -0.00519 3.12389 D7 0.98926 0.00087 0.00000 0.00874 0.00876 0.99802 D8 2.13549 -0.00098 0.00000 -0.00993 -0.00998 2.12551 D9 -0.01237 -0.00024 0.00000 -0.00772 -0.00780 -0.02017 D10 -2.15220 0.00091 0.00000 0.00613 0.00615 -2.14604 D11 1.00625 0.00102 0.00000 0.00733 0.00737 1.01362 D12 -3.12908 0.00027 0.00000 0.00511 0.00519 -3.12389 D13 -0.98926 -0.00087 0.00000 -0.00874 -0.00876 -0.99802 D14 -2.13549 0.00098 0.00000 0.00993 0.00998 -2.12551 D15 0.01237 0.00024 0.00000 0.00772 0.00780 0.02017 D16 2.15219 -0.00091 0.00000 -0.00613 -0.00615 2.14604 D17 -0.95545 -0.00016 0.00000 -0.00496 -0.00501 -0.96046 D18 1.15816 0.00047 0.00000 0.00540 0.00528 1.16344 D19 -3.09385 0.00031 0.00000 0.00644 0.00627 -3.08759 D20 -3.10880 -0.00080 0.00000 -0.01107 -0.01094 -3.11973 D21 -0.99519 -0.00018 0.00000 -0.00070 -0.00065 -0.99584 D22 1.03598 -0.00034 0.00000 0.00034 0.00034 1.03632 D23 1.07427 -0.00017 0.00000 0.00564 0.00587 1.08014 D24 -3.09531 0.00045 0.00000 0.01601 0.01616 -3.07915 D25 -1.06414 0.00029 0.00000 0.01705 0.01715 -1.04699 D26 0.93831 0.00090 0.00000 0.00985 0.00980 0.94811 D27 -3.11151 -0.00163 0.00000 -0.06331 -0.06266 3.10901 D28 -1.08548 0.00095 0.00000 -0.01119 -0.01130 -1.09678 D29 -1.07172 -0.00097 0.00000 -0.01039 -0.01054 -1.08226 D30 1.16165 -0.00349 0.00000 -0.08355 -0.08301 1.07864 D31 -3.09550 -0.00091 0.00000 -0.03143 -0.03165 -3.12715 D32 3.09685 0.00044 0.00000 0.00524 0.00512 3.10197 D33 -0.95297 -0.00208 0.00000 -0.06792 -0.06734 -1.02031 D34 1.07306 0.00049 0.00000 -0.01580 -0.01598 1.05708 D35 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10278 0.00002 0.00000 0.00358 0.00352 2.10630 D37 -2.13348 0.00107 0.00000 0.01882 0.01881 -2.11467 D38 -2.10276 -0.00002 0.00000 -0.00359 -0.00353 -2.10629 D39 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D40 2.04694 0.00106 0.00000 0.01524 0.01528 2.06222 D41 2.13349 -0.00107 0.00000 -0.01882 -0.01881 2.11468 D42 -2.04693 -0.00106 0.00000 -0.01524 -0.01529 -2.06221 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D44 0.95544 0.00016 0.00000 0.00497 0.00502 0.96046 D45 3.10879 0.00080 0.00000 0.01107 0.01094 3.11973 D46 -1.07429 0.00017 0.00000 -0.00563 -0.00586 -1.08015 D47 -1.15817 -0.00047 0.00000 -0.00540 -0.00527 -1.16344 D48 0.99518 0.00018 0.00000 0.00071 0.00065 0.99583 D49 3.09529 -0.00045 0.00000 -0.01600 -0.01615 3.07914 D50 3.09384 -0.00031 0.00000 -0.00644 -0.00626 3.08758 D51 -1.03599 0.00034 0.00000 -0.00034 -0.00034 -1.03633 D52 1.06412 -0.00029 0.00000 -0.01704 -0.01714 1.04698 D53 -0.93828 -0.00090 0.00000 -0.00986 -0.00981 -0.94809 D54 3.11154 0.00162 0.00000 0.06330 0.06266 -3.10899 D55 1.08551 -0.00095 0.00000 0.01118 0.01129 1.09680 D56 1.07175 0.00097 0.00000 0.01038 0.01053 1.08228 D57 -1.16162 0.00349 0.00000 0.08354 0.08300 -1.07862 D58 3.09554 0.00091 0.00000 0.03142 0.03164 3.12717 D59 -3.09682 -0.00044 0.00000 -0.00525 -0.00513 -3.10195 D60 0.95299 0.00208 0.00000 0.06791 0.06734 1.02033 D61 -1.07304 -0.00049 0.00000 0.01579 0.01598 -1.05706 D62 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D63 -2.21170 0.00401 0.00000 0.07970 0.07934 -2.13236 D64 2.09691 0.00249 0.00000 0.04046 0.04034 2.13725 D65 2.21166 -0.00401 0.00000 -0.07969 -0.07934 2.13233 D66 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D67 -1.97460 -0.00152 0.00000 -0.03924 -0.03900 -2.01360 D68 -2.09695 -0.00249 0.00000 -0.04045 -0.04033 -2.13728 D69 1.97455 0.00152 0.00000 0.03924 0.03901 2.01356 D70 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D71 -1.81525 -0.00143 0.00000 -0.02800 -0.02809 -1.84334 D72 0.25805 -0.00070 0.00000 -0.01276 -0.01252 0.24553 D73 2.35705 -0.00073 0.00000 -0.02588 -0.02664 2.33041 D74 1.81529 0.00143 0.00000 0.02800 0.02808 1.84337 D75 -0.25801 0.00070 0.00000 0.01275 0.01252 -0.24549 D76 -2.35701 0.00073 0.00000 0.02587 0.02663 -2.33038 D77 -2.42262 -0.00418 0.00000 -0.02591 -0.02631 -2.44894 D78 1.64610 0.00367 0.00000 0.04396 0.04412 1.69023 D79 -0.42351 -0.00031 0.00000 0.01443 0.01427 -0.40924 D80 2.42261 0.00418 0.00000 0.02591 0.02632 2.44892 D81 -1.64612 -0.00367 0.00000 -0.04396 -0.04412 -1.69024 D82 0.42349 0.00031 0.00000 -0.01443 -0.01427 0.40922 Item Value Threshold Converged? Maximum Force 0.013817 0.000450 NO RMS Force 0.002972 0.000300 NO Maximum Displacement 0.161909 0.001800 NO RMS Displacement 0.030214 0.001200 NO Predicted change in Energy=-4.141418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667338 -0.666242 1.480504 2 6 0 -0.668038 0.669433 1.478751 3 6 0 -0.771088 1.290592 0.102716 4 6 0 -2.080116 0.774935 -0.563605 5 6 0 -2.079301 -0.778585 -0.561568 6 6 0 -0.769735 -1.291120 0.106105 7 1 0 -0.751069 2.382577 0.136782 8 1 0 -0.604361 1.292387 2.365663 9 1 0 -0.603009 -1.286800 2.369047 10 1 0 -2.943573 1.167456 -0.017916 11 1 0 -2.154753 1.165644 -1.585922 12 1 0 -2.942351 -1.170580 -0.014855 13 1 0 -2.153522 -1.172051 -1.582856 14 1 0 -0.748572 -2.382990 0.143038 15 6 0 0.398245 -0.775808 -0.769087 16 6 0 0.397438 0.774208 -0.771113 17 6 0 2.300597 0.001586 0.300869 18 1 0 0.316489 -1.195361 -1.777771 19 1 0 0.315266 1.191038 -1.780892 20 1 0 3.360696 0.001795 0.033812 21 1 0 2.150460 0.002914 1.385469 22 8 0 1.695278 -1.148216 -0.277895 23 8 0 1.694073 1.149250 -0.280871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335675 0.000000 3 C 2.395467 1.513252 0.000000 4 C 2.872510 2.485219 1.556741 0.000000 5 C 2.485220 2.872511 2.536571 1.553522 0.000000 6 C 1.513252 2.395468 2.581715 2.536571 1.556741 7 H 3.332851 2.177761 1.092700 2.200323 3.499263 8 H 2.150279 1.085698 2.269082 3.320576 3.877249 9 H 1.085698 2.150279 3.436198 3.877248 3.320576 10 H 3.284655 2.768772 2.179313 1.094261 2.197635 11 H 3.869260 3.442204 2.186696 1.096975 2.198868 12 H 2.768779 3.284662 3.284140 2.197636 1.094261 13 H 3.442203 3.869259 3.288905 2.198867 1.096975 14 H 2.177760 3.332851 3.673873 3.499264 2.200324 15 C 2.491612 2.877231 2.529306 2.930750 2.486223 16 C 2.877225 2.491607 1.547799 2.486229 2.930754 17 C 3.262847 3.262855 3.337073 4.531670 4.531664 18 H 3.444450 3.879650 3.301366 3.331663 2.718945 19 H 3.879652 3.444449 2.176707 2.718967 3.331684 20 H 4.331772 4.331777 4.328670 5.527847 5.527843 21 H 2.897721 2.897737 3.440786 4.721512 4.721501 22 O 2.984329 3.460479 3.489357 4.246615 3.803228 23 O 3.460450 2.984303 2.498827 3.803229 4.246610 6 7 8 9 10 6 C 0.000000 7 H 3.673873 0.000000 8 H 3.436199 2.485549 0.000000 9 H 2.269080 4.297588 2.579190 0.000000 10 H 3.284136 2.511478 3.342001 4.147193 0.000000 11 H 3.288908 2.533567 4.246740 4.905525 1.755244 12 H 2.179316 4.177276 4.147201 3.342008 2.338039 13 H 2.186695 4.190395 4.905524 4.246740 2.923442 14 H 1.092699 4.765572 4.297587 2.485546 4.177273 15 C 1.547800 3.480936 3.887069 3.333393 3.938055 16 C 2.529305 2.174901 3.333388 3.887063 3.447362 17 C 3.337059 3.874109 3.790557 3.790545 5.381654 18 H 2.176704 4.196050 4.919848 4.248522 4.394087 19 H 3.301377 2.496860 4.248518 4.919848 3.705222 20 H 4.328662 4.752404 4.777534 4.777526 6.411338 21 H 3.440761 3.954856 3.195709 3.195681 5.410621 22 O 2.498833 4.315446 4.270044 3.508223 5.191229 23 O 3.489342 2.770244 3.508195 4.270011 4.645131 11 12 13 14 15 11 H 0.000000 12 H 2.923440 0.000000 13 H 2.337697 1.755243 0.000000 14 H 4.190400 2.511480 2.533568 0.000000 15 C 3.309721 3.447359 2.707535 2.174901 0.000000 16 C 2.707548 3.938060 3.309721 3.480936 1.550018 17 C 4.976460 5.381650 4.976447 3.874087 2.316915 18 H 3.423184 3.705202 2.477799 2.496863 1.095514 19 H 2.477832 4.394108 3.423203 4.196061 2.213394 20 H 5.865003 6.411336 5.864992 4.752390 3.166296 21 H 5.358727 5.410611 5.358709 3.954814 2.884229 22 O 4.678420 4.645136 4.064081 2.770244 1.436054 23 O 4.064098 5.191223 4.678418 4.315430 2.371365 16 17 18 19 20 16 C 0.000000 17 C 2.316917 0.000000 18 H 2.213395 3.112894 0.000000 19 H 1.095514 3.112887 2.386401 0.000000 20 H 3.166295 1.093219 3.739280 3.739264 0.000000 21 H 2.884237 1.094943 3.847778 3.847780 1.814290 22 O 2.371364 1.422471 2.037869 3.104117 2.047756 23 O 1.436056 1.422472 3.104134 2.037871 2.047758 21 22 23 21 H 0.000000 22 O 2.073420 0.000000 23 O 2.073418 2.297468 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628339 0.667811 1.479061 2 6 0 0.628346 -0.667865 1.479037 3 6 0 0.730469 -1.290859 0.103763 4 6 0 2.039472 -0.776744 -0.563800 5 6 0 2.039464 0.776778 -0.563773 6 6 0 0.730457 1.290856 0.103809 7 1 0 0.709900 -2.382788 0.139251 8 1 0 0.564735 -1.289638 2.366783 9 1 0 0.564722 1.289552 2.366829 10 1 0 2.902965 -1.169006 -0.017982 11 1 0 2.113458 -1.168814 -1.585642 12 1 0 2.902956 1.169032 -0.017947 13 1 0 2.113440 1.168883 -1.585603 14 1 0 0.709876 2.382784 0.139338 15 6 0 -0.438174 0.775018 -0.770202 16 6 0 -0.438172 -0.775000 -0.770222 17 6 0 -2.340460 -0.000003 0.301593 18 1 0 -0.356644 1.193222 -1.779464 19 1 0 -0.356659 -1.193178 -1.779496 20 1 0 -3.400676 -0.000008 0.035002 21 1 0 -2.189846 -0.000005 1.386128 22 8 0 -1.734798 1.148735 -0.278924 23 8 0 -1.734786 -1.148734 -0.278926 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0397989 1.1596952 1.0573095 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.2635791590 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= 225 RedAO= T EigKep= 8.46D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_product_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000003 -0.002523 0.000001 Ang= 0.29 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=329173426. 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) = -500.602070634 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 -0.000009244 -0.003910936 -0.001288287 2 6 -0.000013410 0.003907440 -0.001298699 3 6 -0.000186435 0.000448419 0.000808310 4 6 -0.000772816 0.001105018 -0.000584644 5 6 -0.000771760 -0.001107526 -0.000581821 6 6 -0.000185964 -0.000446409 0.000809289 7 1 -0.000070452 0.000331774 -0.000041122 8 1 0.000098655 -0.001101027 0.000897303 9 1 0.000097513 0.001103559 0.000894451 10 1 0.000711289 -0.000201166 0.000170717 11 1 0.000571124 -0.000219127 0.000056003 12 1 0.000711263 0.000202447 0.000170331 13 1 0.000570805 0.000219865 0.000055430 14 1 -0.000070179 -0.000332009 -0.000040428 15 6 0.005428053 -0.002396381 0.001640890 16 6 0.005425732 0.002406553 0.001634830 17 6 -0.007266968 -0.000014407 -0.008448815 18 1 -0.001211705 0.000479582 -0.000674777 19 1 -0.001211437 -0.000482586 -0.000673518 20 1 0.002052546 0.000003814 0.002168124 21 1 0.002126439 0.000004106 0.002395728 22 8 -0.003014344 0.005387360 0.000958627 23 8 -0.003008704 -0.005388363 0.000972078 ------------------------------------------------------------------- Cartesian Forces: Max 0.008448815 RMS 0.002244928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005035451 RMS 0.000912943 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.44D-03 DEPred=-4.14D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2954D-01 Trust test= 1.07D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01308 0.01619 Eigenvalues --- 0.01864 0.01958 0.02886 0.03152 0.03704 Eigenvalues --- 0.04218 0.04484 0.04567 0.04872 0.04897 Eigenvalues --- 0.04933 0.05015 0.05477 0.06578 0.07029 Eigenvalues --- 0.07452 0.07570 0.07729 0.07740 0.08329 Eigenvalues --- 0.08371 0.08814 0.09261 0.09738 0.10087 Eigenvalues --- 0.11656 0.12074 0.12374 0.15451 0.16000 Eigenvalues --- 0.16851 0.18498 0.20636 0.23443 0.24213 Eigenvalues --- 0.25523 0.25747 0.27040 0.27412 0.28052 Eigenvalues --- 0.30105 0.32010 0.32905 0.32974 0.33014 Eigenvalues --- 0.33170 0.33195 0.33354 0.33380 0.33767 Eigenvalues --- 0.34308 0.34808 0.35892 0.36214 0.36235 Eigenvalues --- 0.38982 0.39003 0.51817 RFO step: Lambda=-4.99554889D-04 EMin= 3.65800252D-03 Quartic linear search produced a step of 0.17919. Iteration 1 RMS(Cart)= 0.00741465 RMS(Int)= 0.00008673 Iteration 2 RMS(Cart)= 0.00005324 RMS(Int)= 0.00006714 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52406 0.00258 -0.00192 0.00642 0.00443 2.52849 R2 2.85963 -0.00045 -0.00037 -0.00157 -0.00197 2.85767 R3 2.05167 0.00011 0.00254 -0.00131 0.00124 2.05291 R4 2.85963 -0.00045 -0.00037 -0.00157 -0.00197 2.85767 R5 2.05167 0.00011 0.00254 -0.00131 0.00124 2.05291 R6 2.94181 -0.00011 0.00075 -0.00111 -0.00036 2.94145 R7 2.06490 0.00033 -0.00489 0.00437 -0.00052 2.06438 R8 2.92492 -0.00009 -0.00186 0.00110 -0.00073 2.92418 R9 2.93573 0.00120 0.00236 0.00299 0.00536 2.94109 R10 2.06785 -0.00055 -0.00345 0.00030 -0.00315 2.06471 R11 2.07298 -0.00017 -0.00196 0.00068 -0.00127 2.07171 R12 2.94181 -0.00011 0.00075 -0.00111 -0.00036 2.94145 R13 2.06785 -0.00055 -0.00345 0.00030 -0.00315 2.06471 R14 2.07298 -0.00017 -0.00196 0.00068 -0.00127 2.07171 R15 2.06490 0.00033 -0.00489 0.00437 -0.00052 2.06438 R16 2.92492 -0.00009 -0.00186 0.00110 -0.00073 2.92418 R17 2.92911 0.00015 -0.00291 0.00540 0.00248 2.93159 R18 2.07022 0.00053 -0.00359 0.00423 0.00063 2.07085 R19 2.71375 -0.00504 -0.00270 -0.01308 -0.01579 2.69796 R20 2.07022 0.00053 -0.00359 0.00423 0.00063 2.07086 R21 2.71375 -0.00504 -0.00270 -0.01308 -0.01579 2.69796 R22 2.06589 0.00146 -0.00193 0.00634 0.00441 2.07030 R23 2.06914 0.00208 -0.00162 0.00833 0.00672 2.07586 R24 2.68808 -0.00397 -0.00603 -0.00904 -0.01501 2.67307 R25 2.68808 -0.00397 -0.00603 -0.00904 -0.01502 2.67307 A1 1.99513 -0.00003 -0.00107 0.00289 0.00183 1.99695 A2 2.18057 -0.00144 -0.00438 -0.00877 -0.01316 2.16741 A3 2.10749 0.00147 0.00545 0.00589 0.01134 2.11883 A4 1.99512 -0.00003 -0.00107 0.00289 0.00183 1.99695 A5 2.18057 -0.00144 -0.00438 -0.00877 -0.01316 2.16741 A6 2.10749 0.00147 0.00545 0.00589 0.01133 2.11883 A7 1.88652 0.00025 0.00252 -0.00041 0.00209 1.88861 A8 1.96126 0.00001 0.00048 0.00287 0.00333 1.96459 A9 1.90182 -0.00001 0.00006 -0.00115 -0.00108 1.90074 A10 1.93882 0.00019 -0.00195 0.00192 -0.00003 1.93880 A11 1.85738 -0.00081 0.00131 -0.00798 -0.00670 1.85068 A12 1.91471 0.00033 -0.00225 0.00405 0.00178 1.91649 A13 1.90735 0.00017 -0.00193 0.00323 0.00130 1.90865 A14 1.90842 -0.00025 0.00033 -0.00372 -0.00338 1.90505 A15 1.91572 -0.00021 -0.00185 -0.00226 -0.00412 1.91161 A16 1.93742 0.00001 0.00231 -0.00089 0.00140 1.93883 A17 1.93631 -0.00003 0.00035 -0.00143 -0.00110 1.93521 A18 1.85802 0.00030 0.00086 0.00495 0.00580 1.86383 A19 1.90735 0.00017 -0.00193 0.00323 0.00130 1.90865 A20 1.93742 0.00001 0.00231 -0.00089 0.00140 1.93883 A21 1.93631 -0.00003 0.00035 -0.00143 -0.00109 1.93521 A22 1.90843 -0.00025 0.00033 -0.00372 -0.00338 1.90505 A23 1.91572 -0.00021 -0.00185 -0.00226 -0.00412 1.91160 A24 1.85802 0.00030 0.00086 0.00496 0.00580 1.86383 A25 1.88652 0.00025 0.00252 -0.00041 0.00209 1.88861 A26 1.96126 0.00001 0.00048 0.00287 0.00333 1.96459 A27 1.90183 -0.00001 0.00006 -0.00116 -0.00108 1.90075 A28 1.93882 0.00019 -0.00195 0.00192 -0.00003 1.93880 A29 1.85737 -0.00081 0.00131 -0.00798 -0.00669 1.85068 A30 1.91471 0.00033 -0.00225 0.00405 0.00178 1.91649 A31 1.91057 0.00036 -0.00066 0.00255 0.00187 1.91245 A32 1.91432 -0.00039 -0.00733 0.00016 -0.00747 1.90685 A33 1.98429 0.00010 0.00621 -0.00526 0.00095 1.98524 A34 1.96246 -0.00019 -0.00564 -0.00195 -0.00785 1.95462 A35 1.83407 -0.00064 0.00035 -0.00251 -0.00221 1.83186 A36 1.85774 0.00076 0.00799 0.00682 0.01497 1.87270 A37 1.91058 0.00036 -0.00066 0.00255 0.00187 1.91245 A38 1.91432 -0.00039 -0.00733 0.00016 -0.00748 1.90685 A39 1.98428 0.00010 0.00621 -0.00526 0.00095 1.98523 A40 1.96246 -0.00019 -0.00564 -0.00195 -0.00785 1.95461 A41 1.83407 -0.00064 0.00035 -0.00251 -0.00221 1.83186 A42 1.85774 0.00076 0.00799 0.00682 0.01497 1.87271 A43 1.95513 -0.00249 -0.01257 -0.01994 -0.03249 1.92264 A44 1.88958 0.00063 0.00303 0.00619 0.00903 1.89861 A45 1.88958 0.00063 0.00303 0.00620 0.00903 1.89861 A46 1.92374 0.00048 0.00154 0.00415 0.00559 1.92933 A47 1.92373 0.00048 0.00154 0.00415 0.00560 1.92933 A48 1.88001 0.00038 0.00449 0.00002 0.00443 1.88444 A49 1.89009 0.00048 -0.00187 0.00324 0.00143 1.89152 A50 1.89009 0.00048 -0.00187 0.00324 0.00143 1.89152 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13901 0.00004 -0.00049 0.00181 0.00133 3.14034 D3 -3.13901 -0.00004 0.00049 -0.00181 -0.00133 -3.14034 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.01362 0.00039 -0.00132 0.00577 0.00444 -1.00918 D6 3.12389 -0.00003 -0.00093 0.00175 0.00080 3.12469 D7 0.99802 -0.00044 0.00157 -0.00447 -0.00290 0.99512 D8 2.12551 0.00042 -0.00179 0.00748 0.00569 2.13120 D9 -0.02017 0.00000 -0.00140 0.00346 0.00205 -0.01812 D10 -2.14604 -0.00041 0.00110 -0.00276 -0.00165 -2.14769 D11 1.01362 -0.00039 0.00132 -0.00577 -0.00444 1.00918 D12 -3.12389 0.00003 0.00093 -0.00175 -0.00080 -3.12469 D13 -0.99802 0.00044 -0.00157 0.00447 0.00290 -0.99512 D14 -2.12551 -0.00042 0.00179 -0.00748 -0.00569 -2.13120 D15 0.02017 0.00000 0.00140 -0.00346 -0.00205 0.01812 D16 2.14604 0.00041 -0.00110 0.00276 0.00165 2.14769 D17 -0.96046 0.00024 -0.00090 0.00539 0.00449 -0.95597 D18 1.16344 0.00020 0.00095 0.00399 0.00491 1.16835 D19 -3.08759 0.00030 0.00112 0.00653 0.00763 -3.07996 D20 -3.11973 -0.00006 -0.00196 0.00083 -0.00111 -3.12084 D21 -0.99584 -0.00010 -0.00012 -0.00058 -0.00068 -0.99652 D22 1.03632 0.00000 0.00006 0.00197 0.00203 1.03836 D23 1.08014 -0.00006 0.00105 -0.00027 0.00082 1.08096 D24 -3.07915 -0.00010 0.00290 -0.00167 0.00124 -3.07790 D25 -1.04699 0.00000 0.00307 0.00087 0.00396 -1.04303 D26 0.94811 -0.00020 0.00176 -0.00458 -0.00284 0.94527 D27 3.10901 -0.00047 -0.01123 -0.00522 -0.01632 3.09269 D28 -1.09678 0.00029 -0.00203 0.00013 -0.00191 -1.09869 D29 -1.08226 -0.00007 -0.00189 0.00070 -0.00122 -1.08348 D30 1.07864 -0.00033 -0.01487 0.00006 -0.01471 1.06393 D31 -3.12715 0.00043 -0.00567 0.00541 -0.00030 -3.12745 D32 3.10197 0.00001 0.00092 0.00086 0.00175 3.10372 D33 -1.02031 -0.00026 -0.01207 0.00022 -0.01173 -1.03205 D34 1.05708 0.00051 -0.00286 0.00557 0.00268 1.05976 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10630 -0.00020 0.00063 -0.00309 -0.00247 2.10383 D37 -2.11467 0.00017 0.00337 0.00161 0.00498 -2.10969 D38 -2.10629 0.00020 -0.00063 0.00308 0.00246 -2.10383 D39 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D40 2.06222 0.00037 0.00274 0.00469 0.00744 2.06966 D41 2.11468 -0.00017 -0.00337 -0.00161 -0.00498 2.10969 D42 -2.06221 -0.00037 -0.00274 -0.00470 -0.00745 -2.06966 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.96046 -0.00024 0.00090 -0.00539 -0.00448 0.95597 D45 3.11973 0.00006 0.00196 -0.00082 0.00111 3.12084 D46 -1.08015 0.00006 -0.00105 0.00028 -0.00082 -1.08096 D47 -1.16344 -0.00020 -0.00094 -0.00399 -0.00490 -1.16835 D48 0.99583 0.00010 0.00012 0.00058 0.00069 0.99652 D49 3.07914 0.00010 -0.00289 0.00168 -0.00124 3.07790 D50 3.08758 -0.00030 -0.00112 -0.00653 -0.00762 3.07996 D51 -1.03633 0.00000 -0.00006 -0.00196 -0.00203 -1.03836 D52 1.04698 0.00000 -0.00307 -0.00086 -0.00395 1.04303 D53 -0.94809 0.00020 -0.00176 0.00457 0.00283 -0.94526 D54 -3.10899 0.00047 0.01123 0.00521 0.01631 -3.09268 D55 1.09680 -0.00029 0.00202 -0.00013 0.00190 1.09870 D56 1.08228 0.00007 0.00189 -0.00071 0.00122 1.08349 D57 -1.07862 0.00033 0.01487 -0.00007 0.01470 -1.06392 D58 3.12717 -0.00043 0.00567 -0.00542 0.00029 3.12746 D59 -3.10195 -0.00001 -0.00092 -0.00087 -0.00176 -3.10371 D60 1.02033 0.00026 0.01207 -0.00023 0.01172 1.03206 D61 -1.05706 -0.00051 0.00286 -0.00558 -0.00269 -1.05975 D62 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D63 -2.13236 0.00038 0.01422 -0.00068 0.01346 -2.11890 D64 2.13725 -0.00006 0.00723 -0.00636 0.00085 2.13810 D65 2.13233 -0.00038 -0.01422 0.00069 -0.01345 2.11888 D66 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D67 -2.01360 -0.00044 -0.00699 -0.00567 -0.01260 -2.02620 D68 -2.13728 0.00006 -0.00723 0.00637 -0.00084 -2.13812 D69 2.01356 0.00044 0.00699 0.00568 0.01261 2.02617 D70 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D71 -1.84334 -0.00020 -0.00503 -0.00030 -0.00533 -1.84868 D72 0.24553 -0.00012 -0.00224 -0.00177 -0.00396 0.24156 D73 2.33041 -0.00029 -0.00477 -0.00199 -0.00693 2.32349 D74 1.84337 0.00020 0.00503 0.00029 0.00532 1.84870 D75 -0.24549 0.00012 0.00224 0.00176 0.00395 -0.24154 D76 -2.33038 0.00029 0.00477 0.00198 0.00691 -2.32346 D77 -2.44894 -0.00125 -0.00471 -0.00780 -0.01264 -2.46157 D78 1.69023 0.00112 0.00791 0.01024 0.01821 1.70844 D79 -0.40924 0.00002 0.00256 0.00275 0.00529 -0.40394 D80 2.44892 0.00125 0.00472 0.00780 0.01264 2.46156 D81 -1.69024 -0.00112 -0.00791 -0.01024 -0.01821 -1.70845 D82 0.40922 -0.00002 -0.00256 -0.00275 -0.00529 0.40393 Item Value Threshold Converged? Maximum Force 0.005035 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.030325 0.001800 NO RMS Displacement 0.007429 0.001200 NO Predicted change in Energy=-3.642901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668116 -0.667415 1.481996 2 6 0 -0.668817 0.670604 1.480241 3 6 0 -0.770853 1.293857 0.106221 4 6 0 -2.075399 0.776352 -0.566976 5 6 0 -2.074586 -0.780004 -0.564935 6 6 0 -0.769499 -1.294376 0.109616 7 1 0 -0.751810 2.385631 0.138725 8 1 0 -0.603880 1.282172 2.375746 9 1 0 -0.602540 -1.276564 2.379102 10 1 0 -2.938760 1.169703 -0.025084 11 1 0 -2.139250 1.165702 -1.589819 12 1 0 -2.937536 -1.172835 -0.022012 13 1 0 -2.138026 -1.172103 -1.586752 14 1 0 -0.749313 -2.386041 0.144983 15 6 0 0.396805 -0.776461 -0.765587 16 6 0 0.395997 0.774868 -0.767617 17 6 0 2.292023 0.001571 0.290502 18 1 0 0.300443 -1.188191 -1.776566 19 1 0 0.299219 1.183850 -1.779671 20 1 0 3.357533 0.001796 0.035687 21 1 0 2.163675 0.002924 1.381473 22 8 0 1.687802 -1.143649 -0.278947 23 8 0 1.686604 1.144673 -0.281923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338020 0.000000 3 C 2.397894 1.512212 0.000000 4 C 2.874577 2.486112 1.556550 0.000000 5 C 2.486112 2.874577 2.539895 1.556357 0.000000 6 C 1.512212 2.397894 2.588235 2.539895 1.556550 7 H 3.336536 2.178961 1.092424 2.199928 3.502301 8 H 2.145648 1.086353 2.275689 3.328790 3.881127 9 H 1.086353 2.145648 3.435313 3.881128 3.328790 10 H 3.286657 2.769069 2.175426 1.092595 2.199908 11 H 3.867893 3.439849 2.182999 1.096302 2.200078 12 H 2.769070 3.286657 3.285654 2.199908 1.092595 13 H 3.439849 3.867893 3.288811 2.200078 1.096302 14 H 2.178961 3.336536 3.680165 3.502302 2.199928 15 C 2.489493 2.876333 2.531736 2.926169 2.479525 16 C 2.876330 2.489490 1.547411 2.479528 2.926172 17 C 3.260310 3.260315 3.329440 4.517735 4.517732 18 H 3.439119 3.873161 3.294408 3.311670 2.697300 19 H 3.873162 3.439119 2.171116 2.697312 3.311684 20 H 4.329608 4.329611 4.326426 5.520859 5.520857 21 H 2.911787 2.911797 3.450251 4.729101 4.729094 22 O 2.979609 3.455417 3.483500 4.234507 3.790724 23 O 3.455399 2.979592 2.492390 3.790724 4.234504 6 7 8 9 10 6 C 0.000000 7 H 3.680165 0.000000 8 H 3.435313 2.498754 0.000000 9 H 2.275689 4.295724 2.558739 0.000000 10 H 3.285654 2.507602 3.350866 4.149970 0.000000 11 H 3.288812 2.530035 4.254014 4.906982 1.757166 12 H 2.175427 4.179224 4.149970 3.350867 2.342540 13 H 2.182999 4.190029 4.906982 4.254013 2.926438 14 H 1.092424 4.771677 4.295724 2.498753 4.179224 15 C 1.547411 3.483665 3.886813 3.337344 3.932162 16 C 2.531736 2.175655 3.337341 3.886810 3.439165 17 C 3.329432 3.869327 3.791363 3.791356 5.368912 18 H 2.171114 4.189006 4.915505 4.253559 4.372618 19 H 3.294414 2.495833 4.253557 4.915506 3.682836 20 H 4.326421 4.751840 4.775775 4.775770 6.403983 21 H 3.450235 3.965069 3.206932 3.206914 5.419836 22 O 2.492395 4.310681 4.264248 3.511205 5.178912 23 O 3.483491 2.768173 3.511186 4.264227 4.632558 11 12 13 14 15 11 H 0.000000 12 H 2.926438 0.000000 13 H 2.337808 1.757165 0.000000 14 H 4.190029 2.507603 2.530035 0.000000 15 C 3.298928 3.439163 2.693736 2.175655 0.000000 16 C 2.693741 3.932164 3.298932 3.483665 1.551330 17 C 4.952472 5.368908 4.952467 3.869314 2.304888 18 H 3.395259 3.682826 2.445899 2.495834 1.095849 19 H 2.445915 4.372632 3.395275 4.189013 2.209232 20 H 5.849065 6.403981 5.849061 4.751831 3.164432 21 H 5.356845 5.419827 5.356835 3.965043 2.887757 22 O 4.658091 4.632561 4.043282 2.768174 1.427698 23 O 4.043290 5.178906 4.658093 4.310671 2.363952 16 17 18 19 20 16 C 0.000000 17 C 2.304890 0.000000 18 H 2.209232 3.107200 0.000000 19 H 1.095849 3.107196 2.372043 0.000000 20 H 3.164432 1.095555 3.747816 3.747807 0.000000 21 H 2.887762 1.098497 3.855334 3.855336 1.799010 22 O 2.363951 1.414525 2.041963 3.097997 2.049155 23 O 1.427698 1.414526 3.098008 2.041965 2.049157 21 22 23 21 H 0.000000 22 O 2.073181 0.000000 23 O 2.073180 2.288325 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628372 0.668994 1.480429 2 6 0 0.628377 -0.669026 1.480415 3 6 0 0.728820 -1.294118 0.107114 4 6 0 2.033012 -0.778168 -0.567961 5 6 0 2.033008 0.778189 -0.567943 6 6 0 0.728812 1.294117 0.107142 7 1 0 0.709240 -2.385839 0.141056 8 1 0 0.563950 -1.279395 2.376775 9 1 0 0.563941 1.279344 2.376802 10 1 0 2.896669 -1.171263 -0.026354 11 1 0 2.095715 -1.168882 -1.590354 12 1 0 2.896663 1.171277 -0.026329 13 1 0 2.095707 1.168926 -1.590329 14 1 0 0.709226 2.385837 0.141107 15 6 0 -0.438569 0.775670 -0.766309 16 6 0 -0.438567 -0.775660 -0.766321 17 6 0 -2.333213 -0.000002 0.292540 18 1 0 -0.342927 1.186034 -1.777912 19 1 0 -0.342937 -1.186008 -1.777931 20 1 0 -3.398958 -0.000004 0.038710 21 1 0 -2.203858 -0.000002 1.383394 22 8 0 -1.728925 1.144162 -0.278955 23 8 0 -1.728917 -1.144162 -0.278955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0393199 1.1645098 1.0617310 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.2035582031 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= 225 RedAO= T EigKep= 8.40D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_product_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000069 0.000001 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602456313 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133840 -0.001012848 -0.000261365 2 6 -0.000134937 0.001012046 -0.000264059 3 6 -0.000293941 -0.000664880 0.000754382 4 6 0.000030601 -0.000318359 -0.000033841 5 6 0.000030362 0.000318318 -0.000034717 6 6 -0.000294549 0.000666504 0.000752557 7 1 0.000008709 0.000498419 0.000036497 8 1 0.000023813 -0.000397956 -0.000128196 9 1 0.000023404 0.000397667 -0.000129225 10 1 -0.000472031 -0.000077566 0.000197038 11 1 -0.000013751 -0.000057321 -0.000207120 12 1 -0.000472131 0.000077536 0.000196951 13 1 -0.000013888 0.000056769 -0.000207309 14 1 0.000009212 -0.000498303 0.000037763 15 6 0.001316574 -0.001220129 0.000434177 16 6 0.001315486 0.001222663 0.000431255 17 6 0.000180176 -0.000000850 -0.000816318 18 1 0.000071551 -0.000147910 -0.000565147 19 1 0.000071331 0.000146578 -0.000565425 20 1 0.000717346 0.000000355 -0.000066204 21 1 0.000125895 0.000001060 0.000779139 22 8 -0.001048326 0.001041283 -0.000171588 23 8 -0.001047068 -0.001043076 -0.000169244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316574 RMS 0.000536840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000819764 RMS 0.000255371 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.86D-04 DEPred=-3.64D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.80D-02 DXNew= 8.4853D-01 2.6393D-01 Trust test= 1.06D+00 RLast= 8.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01273 0.01620 Eigenvalues --- 0.01843 0.01962 0.02901 0.03161 0.03711 Eigenvalues --- 0.04258 0.04477 0.04612 0.04839 0.04892 Eigenvalues --- 0.04941 0.05009 0.05490 0.06535 0.06951 Eigenvalues --- 0.07454 0.07569 0.07741 0.07814 0.08283 Eigenvalues --- 0.08389 0.08796 0.09033 0.09841 0.10128 Eigenvalues --- 0.11738 0.12144 0.12367 0.14928 0.16000 Eigenvalues --- 0.16842 0.18519 0.20531 0.23411 0.24223 Eigenvalues --- 0.25534 0.25611 0.27278 0.27652 0.28067 Eigenvalues --- 0.30098 0.32559 0.32905 0.33014 0.33078 Eigenvalues --- 0.33170 0.33195 0.33350 0.33380 0.33767 Eigenvalues --- 0.34173 0.35484 0.35885 0.36214 0.36426 Eigenvalues --- 0.37895 0.39012 0.51573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20677798D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07899 -0.07899 Iteration 1 RMS(Cart)= 0.00541590 RMS(Int)= 0.00002074 Iteration 2 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52849 0.00034 0.00035 0.00041 0.00076 2.52925 R2 2.85767 -0.00048 -0.00016 -0.00165 -0.00181 2.85586 R3 2.05291 -0.00033 0.00010 -0.00081 -0.00072 2.05219 R4 2.85767 -0.00048 -0.00016 -0.00165 -0.00181 2.85586 R5 2.05291 -0.00033 0.00010 -0.00081 -0.00072 2.05219 R6 2.94145 0.00046 -0.00003 0.00171 0.00168 2.94313 R7 2.06438 0.00050 -0.00004 0.00129 0.00125 2.06563 R8 2.92418 0.00082 -0.00006 0.00323 0.00317 2.92735 R9 2.94109 -0.00028 0.00042 -0.00141 -0.00099 2.94010 R10 2.06471 0.00044 -0.00025 0.00123 0.00098 2.06569 R11 2.07171 0.00017 -0.00010 0.00045 0.00034 2.07206 R12 2.94145 0.00046 -0.00003 0.00171 0.00168 2.94313 R13 2.06471 0.00044 -0.00025 0.00123 0.00099 2.06569 R14 2.07171 0.00017 -0.00010 0.00045 0.00034 2.07206 R15 2.06438 0.00050 -0.00004 0.00129 0.00125 2.06563 R16 2.92418 0.00082 -0.00006 0.00322 0.00317 2.92735 R17 2.93159 0.00062 0.00020 0.00269 0.00289 2.93448 R18 2.07085 0.00057 0.00005 0.00158 0.00163 2.07249 R19 2.69796 -0.00074 -0.00125 -0.00193 -0.00318 2.69478 R20 2.07086 0.00057 0.00005 0.00158 0.00163 2.07249 R21 2.69796 -0.00074 -0.00125 -0.00193 -0.00318 2.69478 R22 2.07030 0.00071 0.00035 0.00204 0.00239 2.07269 R23 2.07586 0.00076 0.00053 0.00218 0.00271 2.07857 R24 2.67307 -0.00009 -0.00119 -0.00041 -0.00159 2.67147 R25 2.67307 -0.00009 -0.00119 -0.00041 -0.00159 2.67147 A1 1.99695 0.00007 0.00014 0.00003 0.00018 1.99713 A2 2.16741 -0.00030 -0.00104 -0.00191 -0.00295 2.16446 A3 2.11883 0.00023 0.00090 0.00188 0.00277 2.12160 A4 1.99695 0.00007 0.00014 0.00003 0.00018 1.99713 A5 2.16741 -0.00030 -0.00104 -0.00191 -0.00295 2.16446 A6 2.11883 0.00023 0.00090 0.00188 0.00277 2.12160 A7 1.88861 -0.00016 0.00017 -0.00043 -0.00027 1.88835 A8 1.96459 0.00000 0.00026 -0.00044 -0.00018 1.96441 A9 1.90074 0.00010 -0.00009 0.00044 0.00036 1.90110 A10 1.93880 0.00005 0.00000 -0.00025 -0.00025 1.93855 A11 1.85068 0.00010 -0.00053 0.00117 0.00064 1.85132 A12 1.91649 -0.00009 0.00014 -0.00039 -0.00025 1.91624 A13 1.90865 0.00005 0.00010 -0.00009 0.00001 1.90866 A14 1.90505 0.00015 -0.00027 0.00205 0.00179 1.90684 A15 1.91161 0.00001 -0.00033 0.00056 0.00024 1.91184 A16 1.93883 -0.00022 0.00011 -0.00198 -0.00187 1.93695 A17 1.93521 -0.00004 -0.00009 -0.00103 -0.00112 1.93410 A18 1.86383 0.00004 0.00046 0.00058 0.00104 1.86486 A19 1.90865 0.00005 0.00010 -0.00009 0.00001 1.90866 A20 1.93883 -0.00022 0.00011 -0.00199 -0.00187 1.93695 A21 1.93521 -0.00004 -0.00009 -0.00103 -0.00112 1.93410 A22 1.90505 0.00015 -0.00027 0.00205 0.00178 1.90684 A23 1.91160 0.00001 -0.00033 0.00056 0.00024 1.91184 A24 1.86383 0.00004 0.00046 0.00058 0.00104 1.86486 A25 1.88861 -0.00016 0.00017 -0.00043 -0.00027 1.88835 A26 1.96459 0.00000 0.00026 -0.00044 -0.00018 1.96441 A27 1.90075 0.00010 -0.00009 0.00044 0.00036 1.90110 A28 1.93880 0.00005 0.00000 -0.00025 -0.00025 1.93855 A29 1.85068 0.00010 -0.00053 0.00117 0.00064 1.85132 A30 1.91649 -0.00009 0.00014 -0.00039 -0.00025 1.91624 A31 1.91245 -0.00016 0.00015 -0.00102 -0.00087 1.91158 A32 1.90685 0.00000 -0.00059 0.00022 -0.00038 1.90647 A33 1.98524 0.00044 0.00007 0.00321 0.00329 1.98853 A34 1.95462 0.00007 -0.00062 -0.00081 -0.00143 1.95319 A35 1.83186 -0.00026 -0.00017 -0.00086 -0.00105 1.83081 A36 1.87270 -0.00009 0.00118 -0.00075 0.00043 1.87313 A37 1.91245 -0.00016 0.00015 -0.00102 -0.00087 1.91158 A38 1.90685 0.00000 -0.00059 0.00022 -0.00038 1.90647 A39 1.98523 0.00044 0.00008 0.00321 0.00329 1.98852 A40 1.95461 0.00007 -0.00062 -0.00081 -0.00143 1.95319 A41 1.83186 -0.00026 -0.00017 -0.00086 -0.00105 1.83081 A42 1.87271 -0.00009 0.00118 -0.00076 0.00043 1.87313 A43 1.92264 -0.00017 -0.00257 -0.00169 -0.00426 1.91838 A44 1.89861 0.00028 0.00071 0.00141 0.00212 1.90073 A45 1.89861 0.00028 0.00071 0.00141 0.00212 1.90073 A46 1.92933 0.00012 0.00044 0.00014 0.00059 1.92992 A47 1.92933 0.00012 0.00044 0.00014 0.00059 1.92992 A48 1.88444 -0.00063 0.00035 -0.00136 -0.00104 1.88340 A49 1.89152 0.00063 0.00011 0.00430 0.00439 1.89591 A50 1.89152 0.00063 0.00011 0.00430 0.00439 1.89591 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14034 -0.00001 0.00010 0.00104 0.00114 3.14148 D3 -3.14034 0.00001 -0.00010 -0.00104 -0.00114 -3.14148 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00918 0.00000 0.00035 -0.00041 -0.00006 -1.00924 D6 3.12469 0.00003 0.00006 0.00050 0.00056 3.12525 D7 0.99512 0.00008 -0.00023 0.00097 0.00074 0.99585 D8 2.13120 -0.00002 0.00045 0.00059 0.00104 2.13224 D9 -0.01812 0.00002 0.00016 0.00150 0.00167 -0.01646 D10 -2.14769 0.00007 -0.00013 0.00198 0.00185 -2.14585 D11 1.00918 0.00000 -0.00035 0.00041 0.00006 1.00924 D12 -3.12469 -0.00003 -0.00006 -0.00050 -0.00056 -3.12525 D13 -0.99512 -0.00008 0.00023 -0.00097 -0.00074 -0.99585 D14 -2.13120 0.00002 -0.00045 -0.00059 -0.00104 -2.13224 D15 0.01812 -0.00002 -0.00016 -0.00150 -0.00167 0.01646 D16 2.14769 -0.00007 0.00013 -0.00198 -0.00184 2.14585 D17 -0.95597 0.00002 0.00035 -0.00030 0.00005 -0.95591 D18 1.16835 -0.00013 0.00039 -0.00151 -0.00112 1.16722 D19 -3.07996 0.00002 0.00060 0.00068 0.00128 -3.07868 D20 -3.12084 0.00008 -0.00009 0.00071 0.00063 -3.12021 D21 -0.99652 -0.00006 -0.00005 -0.00050 -0.00055 -0.99707 D22 1.03836 0.00009 0.00016 0.00169 0.00185 1.04020 D23 1.08096 0.00011 0.00006 0.00060 0.00067 1.08163 D24 -3.07790 -0.00004 0.00010 -0.00061 -0.00051 -3.07841 D25 -1.04303 0.00011 0.00031 0.00158 0.00189 -1.04113 D26 0.94527 -0.00005 -0.00022 0.00035 0.00012 0.94539 D27 3.09269 -0.00007 -0.00129 -0.00118 -0.00247 3.09022 D28 -1.09869 0.00011 -0.00015 0.00012 -0.00003 -1.09872 D29 -1.08348 0.00003 -0.00010 0.00002 -0.00008 -1.08357 D30 1.06393 0.00001 -0.00116 -0.00151 -0.00267 1.06126 D31 -3.12745 0.00019 -0.00002 -0.00021 -0.00023 -3.12768 D32 3.10372 -0.00004 0.00014 -0.00016 -0.00003 3.10370 D33 -1.03205 -0.00006 -0.00093 -0.00169 -0.00261 -1.03466 D34 1.05976 0.00012 0.00021 -0.00039 -0.00017 1.05959 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10383 0.00008 -0.00020 0.00123 0.00104 2.10487 D37 -2.10969 -0.00003 0.00039 0.00001 0.00041 -2.10929 D38 -2.10383 -0.00008 0.00019 -0.00124 -0.00104 -2.10487 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06966 -0.00011 0.00059 -0.00122 -0.00063 2.06903 D41 2.10969 0.00003 -0.00039 -0.00002 -0.00041 2.10928 D42 -2.06966 0.00011 -0.00059 0.00122 0.00063 -2.06903 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95597 -0.00002 -0.00035 0.00030 -0.00005 0.95592 D45 3.12084 -0.00008 0.00009 -0.00071 -0.00062 3.12022 D46 -1.08096 -0.00011 -0.00006 -0.00060 -0.00067 -1.08163 D47 -1.16835 0.00013 -0.00039 0.00151 0.00113 -1.16722 D48 0.99652 0.00006 0.00005 0.00050 0.00056 0.99708 D49 3.07790 0.00004 -0.00010 0.00061 0.00051 3.07841 D50 3.07996 -0.00002 -0.00060 -0.00067 -0.00128 3.07868 D51 -1.03836 -0.00009 -0.00016 -0.00169 -0.00185 -1.04020 D52 1.04303 -0.00011 -0.00031 -0.00158 -0.00189 1.04114 D53 -0.94526 0.00005 0.00022 -0.00035 -0.00012 -0.94539 D54 -3.09268 0.00007 0.00129 0.00117 0.00246 -3.09022 D55 1.09870 -0.00011 0.00015 -0.00012 0.00002 1.09873 D56 1.08349 -0.00003 0.00010 -0.00002 0.00008 1.08357 D57 -1.06392 -0.00001 0.00116 0.00150 0.00266 -1.06126 D58 3.12746 -0.00019 0.00002 0.00020 0.00022 3.12768 D59 -3.10371 0.00004 -0.00014 0.00016 0.00002 -3.10369 D60 1.03206 0.00006 0.00093 0.00168 0.00261 1.03466 D61 -1.05975 -0.00012 -0.00021 0.00039 0.00017 -1.05958 D62 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11890 0.00006 0.00106 0.00096 0.00203 -2.11687 D64 2.13810 0.00028 0.00007 0.00276 0.00283 2.14093 D65 2.11888 -0.00006 -0.00106 -0.00096 -0.00202 2.11686 D66 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D67 -2.02620 0.00022 -0.00100 0.00180 0.00081 -2.02539 D68 -2.13812 -0.00028 -0.00007 -0.00276 -0.00282 -2.14094 D69 2.02617 -0.00022 0.00100 -0.00179 -0.00080 2.02537 D70 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D71 -1.84868 0.00006 -0.00042 -0.00662 -0.00704 -1.85572 D72 0.24156 -0.00006 -0.00031 -0.00665 -0.00697 0.23460 D73 2.32349 -0.00016 -0.00055 -0.00838 -0.00894 2.31455 D74 1.84870 -0.00006 0.00042 0.00661 0.00704 1.85573 D75 -0.24154 0.00006 0.00031 0.00664 0.00696 -0.23458 D76 -2.32346 0.00016 0.00055 0.00837 0.00893 -2.31453 D77 -2.46157 0.00013 -0.00100 0.01013 0.00913 -2.45245 D78 1.70844 0.00009 0.00144 0.01123 0.01266 1.72110 D79 -0.40394 0.00027 0.00042 0.01183 0.01224 -0.39170 D80 2.46156 -0.00013 0.00100 -0.01013 -0.00913 2.45244 D81 -1.70845 -0.00009 -0.00144 -0.01122 -0.01266 -1.72111 D82 0.40393 -0.00027 -0.00042 -0.01182 -0.01224 0.39169 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.042810 0.001800 NO RMS Displacement 0.005415 0.001200 NO Predicted change in Energy=-2.978012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673899 -0.667618 1.483283 2 6 0 -0.674599 0.670801 1.481528 3 6 0 -0.773172 1.293908 0.108243 4 6 0 -2.076932 0.776089 -0.568283 5 6 0 -2.076120 -0.779745 -0.566242 6 6 0 -0.771819 -1.294426 0.111637 7 1 0 -0.754734 2.386340 0.141251 8 1 0 -0.610745 1.279505 2.378603 9 1 0 -0.609410 -1.273900 2.381951 10 1 0 -2.943113 1.167712 -0.028592 11 1 0 -2.138088 1.164361 -1.591896 12 1 0 -2.941891 -1.170855 -0.025523 13 1 0 -2.136870 -1.170765 -1.588832 14 1 0 -0.752240 -2.386747 0.147508 15 6 0 0.398335 -0.777220 -0.761810 16 6 0 0.397525 0.775637 -0.763843 17 6 0 2.299961 0.001571 0.285643 18 1 0 0.302369 -1.187822 -1.774222 19 1 0 0.301140 1.183487 -1.777326 20 1 0 3.364266 0.001781 0.020564 21 1 0 2.186329 0.002939 1.379688 22 8 0 1.688309 -1.142530 -0.275973 23 8 0 1.687114 1.143563 -0.278953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338421 0.000000 3 C 2.397535 1.511255 0.000000 4 C 2.874320 2.485830 1.557439 0.000000 5 C 2.485829 2.874318 2.540205 1.555835 0.000000 6 C 1.511255 2.397535 2.588337 2.540205 1.557439 7 H 3.336801 2.178494 1.093085 2.201034 3.502955 8 H 2.144032 1.085975 2.276208 3.329755 3.880714 9 H 1.085975 2.144032 3.433687 3.880716 3.329755 10 H 3.286873 2.770116 2.177911 1.093117 2.198484 11 H 3.867392 3.439671 2.184090 1.096485 2.198944 12 H 2.770114 3.286870 3.285772 2.198484 1.093117 13 H 3.439671 3.867392 3.288519 2.198944 1.096485 14 H 2.178495 3.336801 3.680925 3.502955 2.201034 15 C 2.490410 2.877589 2.533573 2.928680 2.482172 16 C 2.877587 2.490408 1.549087 2.482173 2.928682 17 C 3.275057 3.275060 3.338525 4.526175 4.526173 18 H 3.440210 3.874126 3.295367 3.312447 2.698694 19 H 3.874127 3.440210 2.172950 2.698700 3.312456 20 H 4.346771 4.346773 4.335398 5.527470 5.527469 21 H 2.939606 2.939613 3.470133 4.750552 4.750548 22 O 2.983379 3.458369 3.484644 4.235987 3.792992 23 O 3.458357 2.983368 2.495101 3.792992 4.235985 6 7 8 9 10 6 C 0.000000 7 H 3.680925 0.000000 8 H 3.433687 2.500313 0.000000 9 H 2.276208 4.294090 2.553408 0.000000 10 H 3.285773 2.510558 3.353659 4.149501 0.000000 11 H 3.288517 2.531935 4.255690 4.906468 1.758406 12 H 2.177911 4.179127 4.149497 3.353657 2.338569 13 H 2.184090 4.190045 4.906468 4.255689 2.924526 14 H 1.093085 4.773092 4.294091 2.500313 4.179129 15 C 1.549087 3.486143 3.887230 3.338484 3.935180 16 C 2.533573 2.177443 3.338482 3.887228 3.442990 17 C 3.338520 3.878032 3.806023 3.806018 5.380377 18 H 2.172949 4.190600 4.916038 4.255881 4.373661 19 H 3.295372 2.498532 4.255879 4.916039 3.685579 20 H 4.335395 4.760972 4.795169 4.795165 6.414425 21 H 3.470123 3.982987 3.232813 3.232802 5.445285 22 O 2.495104 4.312245 4.265991 3.515868 5.181553 23 O 3.484638 2.771946 3.515856 4.265977 4.637053 11 12 13 14 15 11 H 0.000000 12 H 2.924526 0.000000 13 H 2.335128 1.758406 0.000000 14 H 4.190044 2.510559 2.531934 0.000000 15 C 3.300336 3.442989 2.695572 2.177443 0.000000 16 C 2.695573 3.935181 3.300341 3.486143 1.552858 17 C 4.957167 5.380373 4.957166 3.878024 2.306481 18 H 3.394383 3.685574 2.446333 2.498533 1.096713 19 H 2.446341 4.373670 3.394396 4.190604 2.210224 20 H 5.850429 6.414423 5.850429 4.760966 3.164759 21 H 5.373993 5.445278 5.373988 3.982971 2.896824 22 O 4.657759 4.637055 4.044304 2.771947 1.426017 23 O 4.044307 5.181548 4.657763 4.312239 2.362945 16 17 18 19 20 16 C 0.000000 17 C 2.306482 0.000000 18 H 2.210224 3.106134 0.000000 19 H 1.096713 3.106131 2.371311 0.000000 20 H 3.164759 1.096819 3.743211 3.743205 0.000000 21 H 2.896827 1.099932 3.861912 3.861913 1.798542 22 O 2.362944 1.413682 2.041478 3.096556 2.050906 23 O 1.426017 1.413682 3.096563 2.041479 2.050907 21 22 23 21 H 0.000000 22 O 2.073966 0.000000 23 O 2.073966 2.286096 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634962 0.669201 1.480269 2 6 0 0.634965 -0.669220 1.480260 3 6 0 0.730810 -1.294169 0.107619 4 6 0 2.033652 -0.777911 -0.571863 5 6 0 2.033650 0.777924 -0.571852 6 6 0 0.730805 1.294168 0.107636 7 1 0 0.711864 -2.386547 0.142085 8 1 0 0.572367 -1.276719 2.378239 9 1 0 0.572361 1.276688 2.378256 10 1 0 2.900574 -1.169281 -0.033179 11 1 0 2.092815 -1.167550 -1.595074 12 1 0 2.900570 1.169288 -0.033160 13 1 0 2.092813 1.167578 -1.595056 14 1 0 0.711855 2.386545 0.142115 15 6 0 -0.441144 0.776432 -0.763086 16 6 0 -0.441143 -0.776426 -0.763092 17 6 0 -2.341337 -0.000001 0.288710 18 1 0 -0.346738 1.185663 -1.776198 19 1 0 -0.346744 -1.185648 -1.776210 20 1 0 -3.406104 -0.000002 0.025496 21 1 0 -2.225790 -0.000001 1.382556 22 8 0 -1.730076 1.143048 -0.275468 23 8 0 -1.730071 -1.143048 -0.275467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0405911 1.1615865 1.0593021 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8962566013 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= 225 RedAO= T EigKep= 8.43D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_product_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000647 0.000000 Ang= 0.07 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=329173426. 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) = -500.602485503 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 0.000117627 -0.000164147 -0.000087797 2 6 0.000117451 0.000164071 -0.000088232 3 6 -0.000087396 0.000002927 0.000348533 4 6 0.000250489 -0.000128581 -0.000055375 5 6 0.000250387 0.000128681 -0.000055710 6 6 -0.000087342 -0.000002148 0.000348457 7 1 -0.000005526 0.000103041 -0.000027316 8 1 -0.000001101 -0.000024835 -0.000067579 9 1 -0.000001122 0.000024657 -0.000067644 10 1 -0.000022049 0.000068887 0.000048878 11 1 -0.000033452 0.000047040 -0.000028851 12 1 -0.000021979 -0.000068805 0.000049081 13 1 -0.000033430 -0.000047142 -0.000028733 14 1 -0.000005426 -0.000103114 -0.000027036 15 6 0.000261599 -0.000273135 -0.000199691 16 6 0.000261423 0.000272958 -0.000200318 17 6 0.000167812 0.000000458 0.000230590 18 1 0.000025534 -0.000047984 -0.000074105 19 1 0.000025446 0.000047887 -0.000074184 20 1 -0.000039137 -0.000000336 -0.000262944 21 1 -0.000105368 -0.000000002 0.000077404 22 8 -0.000517146 -0.000175072 0.000121653 23 8 -0.000517294 0.000174694 0.000120916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517294 RMS 0.000159442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416710 RMS 0.000088799 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.92D-05 DEPred=-2.98D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 8.4853D-01 1.1600D-01 Trust test= 9.80D-01 RLast= 3.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01086 0.01165 0.01621 Eigenvalues --- 0.01839 0.01965 0.03036 0.03159 0.03712 Eigenvalues --- 0.04264 0.04478 0.04598 0.04826 0.04890 Eigenvalues --- 0.04944 0.05001 0.05532 0.06526 0.06868 Eigenvalues --- 0.07453 0.07564 0.07738 0.07803 0.08192 Eigenvalues --- 0.08375 0.08836 0.09607 0.10128 0.10173 Eigenvalues --- 0.11739 0.12141 0.12394 0.14970 0.16000 Eigenvalues --- 0.16860 0.18520 0.21565 0.23646 0.24231 Eigenvalues --- 0.25326 0.25535 0.27275 0.28069 0.28681 Eigenvalues --- 0.29837 0.32433 0.32905 0.33014 0.33076 Eigenvalues --- 0.33184 0.33195 0.33333 0.33380 0.33678 Eigenvalues --- 0.33848 0.34857 0.35901 0.36214 0.36239 Eigenvalues --- 0.37276 0.39037 0.51389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.91818370D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97211 0.04713 -0.01925 Iteration 1 RMS(Cart)= 0.00114580 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52925 0.00016 0.00006 0.00021 0.00028 2.52952 R2 2.85586 -0.00013 0.00001 -0.00065 -0.00064 2.85522 R3 2.05219 -0.00007 0.00004 -0.00027 -0.00023 2.05197 R4 2.85586 -0.00013 0.00001 -0.00065 -0.00064 2.85522 R5 2.05219 -0.00007 0.00004 -0.00027 -0.00023 2.05197 R6 2.94313 -0.00012 -0.00005 -0.00023 -0.00028 2.94285 R7 2.06563 0.00010 -0.00004 0.00039 0.00035 2.06598 R8 2.92735 -0.00010 -0.00010 0.00029 0.00018 2.92753 R9 2.94010 0.00008 0.00013 -0.00031 -0.00018 2.93992 R10 2.06569 0.00007 -0.00009 0.00034 0.00025 2.06594 R11 2.07206 0.00005 -0.00003 0.00017 0.00014 2.07219 R12 2.94313 -0.00012 -0.00005 -0.00023 -0.00028 2.94285 R13 2.06569 0.00007 -0.00009 0.00034 0.00025 2.06594 R14 2.07206 0.00005 -0.00003 0.00017 0.00014 2.07219 R15 2.06563 0.00010 -0.00004 0.00039 0.00035 2.06598 R16 2.92735 -0.00010 -0.00010 0.00029 0.00018 2.92753 R17 2.93448 0.00028 -0.00003 0.00183 0.00180 2.93627 R18 2.07249 0.00008 -0.00003 0.00040 0.00037 2.07286 R19 2.69478 -0.00042 -0.00022 -0.00117 -0.00139 2.69339 R20 2.07249 0.00008 -0.00003 0.00040 0.00037 2.07286 R21 2.69478 -0.00042 -0.00022 -0.00117 -0.00139 2.69339 R22 2.07269 0.00003 0.00002 0.00030 0.00032 2.07301 R23 2.07857 0.00009 0.00005 0.00048 0.00054 2.07911 R24 2.67147 0.00019 -0.00024 0.00036 0.00011 2.67159 R25 2.67147 0.00019 -0.00024 0.00036 0.00011 2.67159 A1 1.99713 0.00003 0.00003 0.00021 0.00024 1.99737 A2 2.16446 0.00000 -0.00017 -0.00028 -0.00045 2.16401 A3 2.12160 -0.00003 0.00014 0.00007 0.00021 2.12181 A4 1.99713 0.00003 0.00003 0.00021 0.00024 1.99737 A5 2.16446 0.00000 -0.00017 -0.00028 -0.00045 2.16401 A6 2.12160 -0.00003 0.00014 0.00007 0.00021 2.12181 A7 1.88835 0.00005 0.00005 0.00065 0.00070 1.88905 A8 1.96441 0.00001 0.00007 0.00027 0.00034 1.96474 A9 1.90110 -0.00005 -0.00003 -0.00075 -0.00078 1.90032 A10 1.93855 0.00003 0.00001 0.00000 0.00000 1.93855 A11 1.85132 -0.00006 -0.00015 -0.00013 -0.00027 1.85105 A12 1.91624 0.00002 0.00004 -0.00007 -0.00003 1.91622 A13 1.90866 0.00003 0.00002 0.00022 0.00025 1.90891 A14 1.90684 -0.00006 -0.00011 -0.00028 -0.00040 1.90644 A15 1.91184 0.00000 -0.00009 0.00023 0.00014 1.91198 A16 1.93695 0.00000 0.00008 -0.00015 -0.00007 1.93688 A17 1.93410 0.00003 0.00001 0.00018 0.00019 1.93428 A18 1.86486 -0.00001 0.00008 -0.00021 -0.00012 1.86474 A19 1.90866 0.00003 0.00002 0.00022 0.00025 1.90891 A20 1.93695 0.00000 0.00008 -0.00015 -0.00007 1.93688 A21 1.93410 0.00003 0.00001 0.00018 0.00019 1.93428 A22 1.90684 -0.00006 -0.00011 -0.00028 -0.00040 1.90644 A23 1.91184 0.00000 -0.00009 0.00023 0.00014 1.91198 A24 1.86486 -0.00001 0.00008 -0.00021 -0.00012 1.86474 A25 1.88835 0.00005 0.00005 0.00065 0.00070 1.88905 A26 1.96441 0.00001 0.00007 0.00027 0.00034 1.96474 A27 1.90110 -0.00005 -0.00003 -0.00075 -0.00078 1.90032 A28 1.93855 0.00003 0.00001 0.00000 0.00000 1.93855 A29 1.85132 -0.00006 -0.00015 -0.00013 -0.00027 1.85105 A30 1.91624 0.00002 0.00004 -0.00007 -0.00003 1.91622 A31 1.91158 0.00000 0.00006 -0.00023 -0.00017 1.91141 A32 1.90647 0.00009 -0.00013 0.00091 0.00077 1.90724 A33 1.98853 -0.00022 -0.00007 -0.00189 -0.00197 1.98656 A34 1.95319 -0.00002 -0.00011 0.00066 0.00055 1.95373 A35 1.83081 0.00008 -0.00001 0.00002 0.00001 1.83082 A36 1.87313 0.00006 0.00028 0.00051 0.00078 1.87392 A37 1.91158 0.00000 0.00006 -0.00023 -0.00017 1.91141 A38 1.90647 0.00009 -0.00013 0.00091 0.00077 1.90724 A39 1.98852 -0.00022 -0.00007 -0.00189 -0.00197 1.98656 A40 1.95319 -0.00002 -0.00011 0.00066 0.00055 1.95373 A41 1.83081 0.00008 -0.00001 0.00002 0.00001 1.83082 A42 1.87313 0.00006 0.00028 0.00051 0.00078 1.87392 A43 1.91838 0.00018 -0.00051 0.00131 0.00080 1.91919 A44 1.90073 -0.00010 0.00011 -0.00085 -0.00074 1.90000 A45 1.90073 -0.00010 0.00011 -0.00085 -0.00074 1.90000 A46 1.92992 -0.00005 0.00009 -0.00007 0.00002 1.92994 A47 1.92992 -0.00005 0.00009 -0.00007 0.00002 1.92994 A48 1.88340 0.00011 0.00011 0.00049 0.00060 1.88400 A49 1.89591 -0.00013 -0.00009 0.00084 0.00074 1.89664 A50 1.89591 -0.00013 -0.00009 0.00084 0.00074 1.89665 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14148 -0.00003 -0.00001 -0.00003 -0.00004 3.14144 D3 -3.14148 0.00003 0.00001 0.00003 0.00004 -3.14144 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00924 0.00010 0.00009 0.00092 0.00100 -1.00824 D6 3.12525 0.00002 0.00000 0.00028 0.00028 3.12553 D7 0.99585 0.00002 -0.00008 0.00072 0.00064 0.99650 D8 2.13224 0.00007 0.00008 0.00088 0.00096 2.13321 D9 -0.01646 -0.00002 -0.00001 0.00025 0.00024 -0.01622 D10 -2.14585 -0.00001 -0.00008 0.00069 0.00060 -2.14525 D11 1.00924 -0.00010 -0.00009 -0.00092 -0.00100 1.00824 D12 -3.12525 -0.00002 0.00000 -0.00028 -0.00028 -3.12552 D13 -0.99585 -0.00002 0.00008 -0.00072 -0.00064 -0.99650 D14 -2.13224 -0.00007 -0.00008 -0.00088 -0.00096 -2.13321 D15 0.01646 0.00002 0.00001 -0.00025 -0.00024 0.01622 D16 2.14585 0.00001 0.00008 -0.00069 -0.00060 2.14524 D17 -0.95591 0.00009 0.00008 0.00084 0.00093 -0.95499 D18 1.16722 0.00007 0.00013 0.00062 0.00075 1.16797 D19 -3.07868 0.00003 0.00011 0.00034 0.00045 -3.07823 D20 -3.12021 0.00002 -0.00004 0.00006 0.00002 -3.12019 D21 -0.99707 0.00000 0.00000 -0.00016 -0.00016 -0.99723 D22 1.04020 -0.00004 -0.00001 -0.00044 -0.00046 1.03975 D23 1.08163 0.00002 0.00000 0.00022 0.00022 1.08185 D24 -3.07841 0.00000 0.00004 0.00000 0.00004 -3.07837 D25 -1.04113 -0.00004 0.00002 -0.00028 -0.00026 -1.04139 D26 0.94539 0.00000 -0.00006 0.00040 0.00034 0.94573 D27 3.09022 0.00004 -0.00025 0.00166 0.00141 3.09164 D28 -1.09872 0.00004 -0.00004 0.00171 0.00167 -1.09705 D29 -1.08357 0.00001 -0.00002 0.00008 0.00006 -1.08351 D30 1.06126 0.00005 -0.00021 0.00134 0.00113 1.06239 D31 -3.12768 0.00005 0.00000 0.00138 0.00138 -3.12629 D32 3.10370 -0.00001 0.00003 0.00019 0.00023 3.10392 D33 -1.03466 0.00003 -0.00015 0.00145 0.00130 -1.03336 D34 1.05959 0.00004 0.00006 0.00150 0.00155 1.06114 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10487 -0.00005 -0.00008 -0.00030 -0.00038 2.10449 D37 -2.10929 -0.00004 0.00008 -0.00054 -0.00046 -2.10974 D38 -2.10487 0.00005 0.00008 0.00030 0.00038 -2.10449 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06903 0.00001 0.00016 -0.00024 -0.00008 2.06895 D41 2.10928 0.00004 -0.00008 0.00054 0.00046 2.10974 D42 -2.06903 -0.00001 -0.00016 0.00024 0.00008 -2.06895 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95592 -0.00009 -0.00008 -0.00084 -0.00093 0.95499 D45 3.12022 -0.00002 0.00004 -0.00006 -0.00002 3.12020 D46 -1.08163 -0.00002 0.00000 -0.00022 -0.00022 -1.08185 D47 -1.16722 -0.00007 -0.00013 -0.00062 -0.00075 -1.16797 D48 0.99708 0.00000 0.00000 0.00016 0.00016 0.99724 D49 3.07841 0.00000 -0.00004 0.00000 -0.00004 3.07838 D50 3.07868 -0.00003 -0.00011 -0.00034 -0.00045 3.07824 D51 -1.04020 0.00004 0.00001 0.00044 0.00046 -1.03975 D52 1.04114 0.00004 -0.00002 0.00028 0.00026 1.04139 D53 -0.94539 0.00000 0.00006 -0.00040 -0.00034 -0.94573 D54 -3.09022 -0.00004 0.00025 -0.00166 -0.00142 -3.09163 D55 1.09873 -0.00004 0.00004 -0.00171 -0.00167 1.09705 D56 1.08357 -0.00001 0.00002 -0.00008 -0.00006 1.08352 D57 -1.06126 -0.00005 0.00021 -0.00134 -0.00113 -1.06239 D58 3.12768 -0.00005 0.00000 -0.00139 -0.00139 3.12630 D59 -3.10369 0.00001 -0.00003 -0.00019 -0.00023 -3.10392 D60 1.03466 -0.00003 0.00015 -0.00145 -0.00130 1.03336 D61 -1.05958 -0.00004 -0.00006 -0.00150 -0.00156 -1.06114 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11687 -0.00011 0.00020 -0.00142 -0.00122 -2.11809 D64 2.14093 -0.00022 -0.00006 -0.00236 -0.00242 2.13851 D65 2.11686 0.00011 -0.00020 0.00143 0.00123 2.11809 D66 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02539 -0.00011 -0.00027 -0.00094 -0.00120 -2.02659 D68 -2.14094 0.00022 0.00006 0.00237 0.00243 -2.13851 D69 2.02537 0.00011 0.00027 0.00094 0.00121 2.02658 D70 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D71 -1.85572 0.00004 0.00009 -0.00155 -0.00146 -1.85718 D72 0.23460 -0.00003 0.00012 -0.00287 -0.00276 0.23184 D73 2.31455 0.00002 0.00012 -0.00186 -0.00175 2.31280 D74 1.85573 -0.00004 -0.00009 0.00155 0.00145 1.85719 D75 -0.23458 0.00003 -0.00012 0.00287 0.00275 -0.23183 D76 -2.31453 -0.00002 -0.00012 0.00186 0.00174 -2.31279 D77 -2.45245 0.00014 -0.00050 0.00603 0.00553 -2.44691 D78 1.72110 0.00002 0.00000 0.00501 0.00500 1.72610 D79 -0.39170 0.00004 -0.00024 0.00483 0.00459 -0.38711 D80 2.45244 -0.00014 0.00050 -0.00603 -0.00553 2.44691 D81 -1.72111 -0.00002 0.00000 -0.00500 -0.00500 -1.72611 D82 0.39169 -0.00004 0.00024 -0.00483 -0.00459 0.38711 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.004977 0.001800 NO RMS Displacement 0.001146 0.001200 YES Predicted change in Energy=-4.586126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672909 -0.667692 1.482628 2 6 0 -0.673609 0.670873 1.480873 3 6 0 -0.773516 1.294174 0.108145 4 6 0 -2.076859 0.776041 -0.568599 5 6 0 -2.076047 -0.779697 -0.566559 6 6 0 -0.772164 -1.294693 0.111538 7 1 0 -0.755331 2.386797 0.141059 8 1 0 -0.608884 1.279105 2.378061 9 1 0 -0.607550 -1.273501 2.381407 10 1 0 -2.943108 1.167642 -0.028730 11 1 0 -2.138213 1.164530 -1.592196 12 1 0 -2.941886 -1.170785 -0.025661 13 1 0 -2.136996 -1.170934 -1.589133 14 1 0 -0.752838 -2.387206 0.147316 15 6 0 0.398117 -0.777696 -0.762033 16 6 0 0.397307 0.776112 -0.764068 17 6 0 2.298898 0.001572 0.286734 18 1 0 0.303380 -1.188926 -1.774517 19 1 0 0.302147 1.184590 -1.777625 20 1 0 3.362480 0.001777 0.018084 21 1 0 2.187991 0.002945 1.381345 22 8 0 1.686250 -1.142826 -0.273339 23 8 0 1.685056 1.143864 -0.276326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338567 0.000000 3 C 2.397549 1.510916 0.000000 4 C 2.874538 2.486063 1.557289 0.000000 5 C 2.486062 2.874537 2.540227 1.555739 0.000000 6 C 1.510916 2.397549 2.588870 2.540227 1.557289 7 H 3.337140 2.178571 1.093269 2.201042 3.503098 8 H 2.143810 1.085855 2.275929 3.330291 3.880982 9 H 1.085855 2.143810 3.433398 3.880983 3.330290 10 H 3.287317 2.770615 2.177584 1.093251 2.198450 11 H 3.867647 3.439843 2.184116 1.096558 2.199049 12 H 2.770612 3.287314 3.285689 2.198450 1.093251 13 H 3.439842 3.867647 3.288858 2.199049 1.096558 14 H 2.178571 3.337140 3.681647 3.503098 2.201042 15 C 2.489518 2.877078 2.534281 2.928655 2.481875 16 C 2.877077 2.489517 1.549184 2.481876 2.928657 17 C 3.272569 3.272572 3.338029 4.525334 4.525332 18 H 3.440031 3.874393 3.296954 3.313739 2.699686 19 H 3.874394 3.440031 2.173750 2.699690 3.313746 20 H 4.344818 4.344819 4.334151 5.525404 5.525404 21 H 2.940198 2.940202 3.472584 4.752779 4.752776 22 O 2.979061 3.454808 3.483526 4.234409 3.791138 23 O 3.454801 2.979054 2.492988 3.791137 4.234409 6 7 8 9 10 6 C 0.000000 7 H 3.681647 0.000000 8 H 3.433398 2.500521 0.000000 9 H 2.275929 4.294040 2.552609 0.000000 10 H 3.285691 2.510285 3.354649 4.150033 0.000000 11 H 3.288857 2.531891 4.256163 4.906776 1.758491 12 H 2.177584 4.179139 4.150029 3.354647 2.338429 13 H 2.184117 4.190467 4.906776 4.256162 2.924656 14 H 1.093269 4.774008 4.294040 2.500522 4.179141 15 C 1.549184 3.487124 3.886473 3.337425 3.935207 16 C 2.534281 2.177645 3.337424 3.886472 3.442730 17 C 3.338026 3.877993 3.802753 3.802750 5.379392 18 H 2.173749 4.192385 4.916026 4.255426 4.375027 19 H 3.296957 2.498982 4.255425 4.916026 3.686543 20 H 4.334149 4.760232 4.792994 4.792992 6.412634 21 H 3.472577 3.985499 3.231801 3.231794 5.447293 22 O 2.492989 4.311761 4.261844 3.510879 5.179677 23 O 3.483522 2.770303 3.510872 4.261835 4.634842 11 12 13 14 15 11 H 0.000000 12 H 2.924657 0.000000 13 H 2.335467 1.758492 0.000000 14 H 4.190465 2.510286 2.531890 0.000000 15 C 3.300664 3.442729 2.695465 2.177645 0.000000 16 C 2.695464 3.935208 3.300669 3.487124 1.553809 17 C 4.956894 5.379389 4.956894 3.877988 2.306543 18 H 3.396082 3.686540 2.447473 2.498982 1.096909 19 H 2.447476 4.375033 3.396092 4.192388 2.211606 20 H 5.848301 6.412632 5.848302 4.760229 3.162848 21 H 5.376548 5.447288 5.376546 3.985489 2.899503 22 O 4.657231 4.634843 4.043429 2.770304 1.425282 23 O 4.043430 5.179674 4.657234 4.311757 2.363158 16 17 18 19 20 16 C 0.000000 17 C 2.306543 0.000000 18 H 2.211606 3.106145 0.000000 19 H 1.096909 3.106143 2.373518 0.000000 20 H 3.162848 1.096987 3.740225 3.740221 0.000000 21 H 2.899505 1.100216 3.864166 3.864167 1.799418 22 O 2.363157 1.413742 2.041566 3.097658 2.050558 23 O 1.425282 1.413742 3.097662 2.041567 2.050559 21 22 23 21 H 0.000000 22 O 2.074250 0.000000 23 O 2.074250 2.286692 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632044 0.669278 1.479929 2 6 0 0.632046 -0.669289 1.479923 3 6 0 0.730684 -1.294435 0.107943 4 6 0 2.033830 -0.777866 -0.570374 5 6 0 2.033829 0.777873 -0.570367 6 6 0 0.730681 1.294435 0.107953 7 1 0 0.711953 -2.387004 0.142298 8 1 0 0.567622 -1.276314 2.377950 9 1 0 0.567618 1.276295 2.377960 10 1 0 2.900246 -1.169213 -0.030590 11 1 0 2.094277 -1.167724 -1.593505 12 1 0 2.900243 1.169217 -0.030576 13 1 0 2.094277 1.167742 -1.593493 14 1 0 0.711947 2.387003 0.142316 15 6 0 -0.440470 0.776906 -0.764137 16 6 0 -0.440470 -0.776903 -0.764141 17 6 0 -2.340933 0.000000 0.286955 18 1 0 -0.346216 1.186764 -1.777222 19 1 0 -0.346220 -1.186754 -1.777229 20 1 0 -3.404701 -0.000002 0.019037 21 1 0 -2.229274 0.000000 1.381490 22 8 0 -1.728077 1.143346 -0.275034 23 8 0 -1.728074 -1.143346 -0.275033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404945 1.1626109 1.0598922 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9887490835 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= 225 RedAO= T EigKep= 8.42D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_product_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000403 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602491085 A.U. after 7 cycles NFock= 7 Conv=0.65D-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 0.000016871 0.000074183 -0.000001221 2 6 0.000016921 -0.000074150 -0.000001028 3 6 -0.000075031 0.000022180 0.000011386 4 6 0.000054831 -0.000031242 0.000036590 5 6 0.000054799 0.000031375 0.000036535 6 6 -0.000074992 -0.000022255 0.000011386 7 1 0.000004191 -0.000018741 -0.000017328 8 1 0.000012060 0.000037707 -0.000013408 9 1 0.000012102 -0.000037733 -0.000013313 10 1 0.000005729 0.000021002 -0.000015866 11 1 -0.000009375 0.000024748 0.000016025 12 1 0.000005749 -0.000021041 -0.000015822 13 1 -0.000009350 -0.000024711 0.000016090 14 1 0.000004169 0.000018703 -0.000017363 15 6 -0.000012606 0.000027576 -0.000149388 16 6 -0.000012495 -0.000027949 -0.000149264 17 6 0.000392824 0.000000490 0.000182879 18 1 0.000003150 0.000037557 0.000017334 19 1 0.000003169 -0.000037470 0.000017459 20 1 -0.000069307 -0.000000120 -0.000079903 21 1 -0.000071987 -0.000000223 -0.000122406 22 8 -0.000125678 -0.000106794 0.000125529 23 8 -0.000125743 0.000106906 0.000125096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392824 RMS 0.000075926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122206 RMS 0.000029139 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= -5.58D-06 DEPred=-4.59D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 8.4853D-01 4.8246D-02 Trust test= 1.22D+00 RLast= 1.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00780 0.01164 0.01621 Eigenvalues --- 0.01838 0.01962 0.02950 0.03160 0.03711 Eigenvalues --- 0.04262 0.04476 0.04606 0.04850 0.04894 Eigenvalues --- 0.04943 0.05014 0.05460 0.06527 0.06692 Eigenvalues --- 0.07442 0.07565 0.07740 0.07890 0.08382 Eigenvalues --- 0.08447 0.08779 0.09183 0.10136 0.10322 Eigenvalues --- 0.11741 0.12145 0.12531 0.15230 0.16000 Eigenvalues --- 0.16847 0.18524 0.21717 0.23972 0.24229 Eigenvalues --- 0.25535 0.25864 0.27230 0.28070 0.28775 Eigenvalues --- 0.29957 0.32743 0.32905 0.33014 0.33080 Eigenvalues --- 0.33186 0.33195 0.33352 0.33380 0.33793 Eigenvalues --- 0.34535 0.35567 0.35911 0.36214 0.37006 Eigenvalues --- 0.39046 0.39297 0.52095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.35752265D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33244 -0.29275 -0.06151 0.02182 Iteration 1 RMS(Cart)= 0.00103878 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52952 -0.00003 0.00003 0.00004 0.00006 2.52959 R2 2.85522 -0.00001 -0.00024 0.00004 -0.00020 2.85502 R3 2.05197 0.00001 -0.00013 0.00009 -0.00004 2.05193 R4 2.85522 -0.00001 -0.00024 0.00004 -0.00020 2.85502 R5 2.05197 0.00001 -0.00013 0.00009 -0.00004 2.05193 R6 2.94285 -0.00006 -0.00002 -0.00030 -0.00032 2.94253 R7 2.06598 -0.00002 0.00018 -0.00011 0.00006 2.06604 R8 2.92753 0.00000 0.00020 -0.00001 0.00020 2.92773 R9 2.93992 0.00001 -0.00022 0.00007 -0.00015 2.93977 R10 2.06594 -0.00001 0.00019 -0.00012 0.00007 2.06602 R11 2.07219 0.00000 0.00009 -0.00006 0.00003 2.07222 R12 2.94285 -0.00006 -0.00002 -0.00030 -0.00032 2.94253 R13 2.06594 -0.00001 0.00019 -0.00012 0.00007 2.06602 R14 2.07219 0.00000 0.00009 -0.00006 0.00003 2.07222 R15 2.06598 -0.00002 0.00018 -0.00011 0.00006 2.06604 R16 2.92753 0.00000 0.00020 -0.00001 0.00019 2.92773 R17 2.93627 -0.00004 0.00066 -0.00041 0.00025 2.93652 R18 2.07286 -0.00003 0.00017 -0.00014 0.00003 2.07289 R19 2.69339 0.00005 -0.00024 -0.00001 -0.00025 2.69314 R20 2.07286 -0.00003 0.00017 -0.00014 0.00003 2.07289 R21 2.69339 0.00005 -0.00024 -0.00001 -0.00025 2.69314 R22 2.07301 -0.00005 0.00010 -0.00012 -0.00001 2.07299 R23 2.07911 -0.00011 0.00014 -0.00035 -0.00021 2.07889 R24 2.67159 0.00012 0.00030 0.00009 0.00039 2.67198 R25 2.67159 0.00012 0.00030 0.00009 0.00039 2.67198 A1 1.99737 0.00000 0.00005 -0.00003 0.00002 1.99739 A2 2.16401 0.00004 0.00002 0.00012 0.00014 2.16414 A3 2.12181 -0.00004 -0.00007 -0.00009 -0.00016 2.12165 A4 1.99737 0.00000 0.00005 -0.00003 0.00002 1.99739 A5 2.16401 0.00004 0.00002 0.00012 0.00014 2.16414 A6 2.12181 -0.00004 -0.00007 -0.00009 -0.00016 2.12165 A7 1.88905 0.00001 0.00018 0.00013 0.00031 1.88935 A8 1.96474 0.00001 0.00003 0.00016 0.00019 1.96494 A9 1.90032 -0.00003 -0.00022 -0.00028 -0.00050 1.89982 A10 1.93855 0.00000 -0.00001 -0.00002 -0.00003 1.93852 A11 1.85105 0.00002 0.00008 0.00012 0.00020 1.85125 A12 1.91622 -0.00001 -0.00006 -0.00012 -0.00018 1.91604 A13 1.90891 0.00000 0.00005 0.00001 0.00006 1.90897 A14 1.90644 0.00000 0.00001 -0.00010 -0.00008 1.90635 A15 1.91198 -0.00001 0.00015 -0.00025 -0.00010 1.91188 A16 1.93688 0.00001 -0.00013 0.00027 0.00014 1.93702 A17 1.93428 0.00001 0.00004 0.00019 0.00023 1.93451 A18 1.86474 -0.00001 -0.00013 -0.00013 -0.00026 1.86448 A19 1.90891 0.00000 0.00005 0.00001 0.00006 1.90897 A20 1.93688 0.00001 -0.00013 0.00027 0.00014 1.93702 A21 1.93428 0.00001 0.00004 0.00019 0.00023 1.93451 A22 1.90644 0.00000 0.00001 -0.00010 -0.00008 1.90635 A23 1.91198 -0.00001 0.00015 -0.00025 -0.00010 1.91188 A24 1.86474 -0.00001 -0.00013 -0.00013 -0.00026 1.86448 A25 1.88905 0.00001 0.00018 0.00013 0.00031 1.88935 A26 1.96474 0.00001 0.00003 0.00016 0.00019 1.96494 A27 1.90032 -0.00003 -0.00022 -0.00028 -0.00050 1.89982 A28 1.93855 0.00000 -0.00001 -0.00002 -0.00003 1.93852 A29 1.85105 0.00002 0.00008 0.00012 0.00020 1.85125 A30 1.91622 -0.00001 -0.00006 -0.00012 -0.00018 1.91604 A31 1.91141 0.00000 -0.00013 0.00006 -0.00007 1.91134 A32 1.90724 0.00002 0.00041 0.00003 0.00044 1.90768 A33 1.98656 -0.00005 -0.00054 -0.00043 -0.00097 1.98559 A34 1.95373 -0.00002 0.00030 -0.00035 -0.00005 1.95368 A35 1.83082 0.00002 0.00001 0.00013 0.00014 1.83096 A36 1.87392 0.00002 -0.00005 0.00054 0.00049 1.87441 A37 1.91141 0.00000 -0.00013 0.00006 -0.00007 1.91134 A38 1.90724 0.00002 0.00041 0.00003 0.00043 1.90768 A39 1.98656 -0.00005 -0.00054 -0.00043 -0.00097 1.98559 A40 1.95373 -0.00002 0.00030 -0.00034 -0.00005 1.95368 A41 1.83082 0.00002 0.00001 0.00013 0.00014 1.83096 A42 1.87392 0.00002 -0.00005 0.00054 0.00049 1.87441 A43 1.91919 0.00009 0.00081 0.00025 0.00106 1.92025 A44 1.90000 0.00002 -0.00036 0.00039 0.00003 1.90003 A45 1.90000 0.00002 -0.00036 0.00039 0.00003 1.90003 A46 1.92994 -0.00003 -0.00009 -0.00054 -0.00063 1.92931 A47 1.92994 -0.00003 -0.00009 -0.00054 -0.00063 1.92931 A48 1.88400 -0.00006 0.00006 0.00008 0.00013 1.88413 A49 1.89664 0.00002 0.00039 0.00058 0.00096 1.89760 A50 1.89665 0.00002 0.00039 0.00058 0.00096 1.89760 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14144 0.00000 0.00000 0.00056 0.00057 -3.14118 D3 -3.14144 0.00000 0.00000 -0.00056 -0.00057 3.14118 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00824 0.00001 0.00023 0.00009 0.00032 -1.00791 D6 3.12553 0.00000 0.00010 -0.00009 0.00001 3.12554 D7 0.99650 0.00002 0.00031 0.00016 0.00046 0.99696 D8 2.13321 0.00001 0.00024 0.00064 0.00087 2.13408 D9 -0.01622 0.00000 0.00010 0.00046 0.00056 -0.01565 D10 -2.14525 0.00002 0.00031 0.00071 0.00102 -2.14423 D11 1.00824 -0.00001 -0.00023 -0.00009 -0.00032 1.00791 D12 -3.12552 0.00000 -0.00010 0.00009 -0.00001 -3.12554 D13 -0.99650 -0.00002 -0.00031 -0.00016 -0.00046 -0.99696 D14 -2.13321 -0.00001 -0.00024 -0.00064 -0.00087 -2.13408 D15 0.01622 0.00000 -0.00010 -0.00046 -0.00056 0.01565 D16 2.14524 -0.00002 -0.00031 -0.00071 -0.00101 2.14423 D17 -0.95499 0.00001 0.00021 0.00005 0.00027 -0.95472 D18 1.16797 0.00002 0.00010 0.00033 0.00042 1.16839 D19 -3.07823 0.00000 0.00003 -0.00003 0.00000 -3.07823 D20 -3.12019 -0.00001 0.00006 -0.00023 -0.00017 -3.12036 D21 -0.99723 0.00001 -0.00006 0.00005 -0.00001 -0.99725 D22 1.03975 -0.00002 -0.00012 -0.00031 -0.00043 1.03932 D23 1.08185 -0.00001 0.00008 -0.00014 -0.00006 1.08179 D24 -3.07837 0.00000 -0.00003 0.00013 0.00009 -3.07828 D25 -1.04139 -0.00002 -0.00010 -0.00023 -0.00032 -1.04172 D26 0.94573 0.00002 0.00018 0.00019 0.00037 0.94610 D27 3.09164 0.00001 0.00073 -0.00018 0.00055 3.09218 D28 -1.09705 0.00002 0.00060 0.00025 0.00085 -1.09620 D29 -1.08351 0.00001 0.00004 0.00011 0.00015 -1.08336 D30 1.06239 0.00000 0.00059 -0.00026 0.00033 1.06272 D31 -3.12629 0.00001 0.00046 0.00017 0.00063 -3.12566 D32 3.10392 0.00000 0.00004 0.00013 0.00016 3.10408 D33 -1.03336 0.00000 0.00058 -0.00024 0.00034 -1.03302 D34 1.06114 0.00001 0.00045 0.00019 0.00064 1.06178 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10449 0.00000 -0.00003 0.00005 0.00002 2.10451 D37 -2.10974 0.00000 -0.00024 0.00018 -0.00006 -2.10981 D38 -2.10449 0.00000 0.00003 -0.00005 -0.00002 -2.10452 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06895 0.00000 -0.00021 0.00013 -0.00009 2.06886 D41 2.10974 0.00000 0.00024 -0.00018 0.00006 2.10980 D42 -2.06895 0.00000 0.00021 -0.00013 0.00009 -2.06887 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95499 -0.00001 -0.00021 -0.00006 -0.00027 0.95472 D45 3.12020 0.00001 -0.00006 0.00023 0.00017 3.12036 D46 -1.08185 0.00001 -0.00008 0.00014 0.00006 -1.08179 D47 -1.16797 -0.00002 -0.00010 -0.00033 -0.00042 -1.16839 D48 0.99724 -0.00001 0.00006 -0.00005 0.00001 0.99725 D49 3.07838 0.00000 0.00003 -0.00013 -0.00009 3.07828 D50 3.07824 0.00000 -0.00003 0.00003 -0.00001 3.07823 D51 -1.03975 0.00002 0.00012 0.00031 0.00043 -1.03931 D52 1.04139 0.00002 0.00010 0.00023 0.00032 1.04172 D53 -0.94573 -0.00002 -0.00018 -0.00019 -0.00037 -0.94610 D54 -3.09163 -0.00001 -0.00073 0.00018 -0.00055 -3.09218 D55 1.09705 -0.00002 -0.00060 -0.00025 -0.00085 1.09620 D56 1.08352 -0.00001 -0.00004 -0.00011 -0.00015 1.08336 D57 -1.06239 0.00000 -0.00059 0.00026 -0.00033 -1.06272 D58 3.12630 -0.00001 -0.00046 -0.00017 -0.00063 3.12567 D59 -3.10392 0.00000 -0.00004 -0.00013 -0.00017 -3.10408 D60 1.03336 0.00000 -0.00058 0.00024 -0.00034 1.03302 D61 -1.06114 -0.00001 -0.00045 -0.00019 -0.00064 -1.06178 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11809 -0.00002 -0.00062 0.00015 -0.00047 -2.11856 D64 2.13851 -0.00005 -0.00071 -0.00040 -0.00111 2.13740 D65 2.11809 0.00002 0.00062 -0.00015 0.00047 2.11856 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02659 -0.00003 -0.00009 -0.00055 -0.00064 -2.02723 D68 -2.13851 0.00005 0.00071 0.00040 0.00111 -2.13740 D69 2.02658 0.00003 0.00009 0.00055 0.00064 2.02722 D70 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85718 -0.00002 -0.00065 -0.00186 -0.00251 -1.85969 D72 0.23184 -0.00003 -0.00111 -0.00194 -0.00305 0.22879 D73 2.31280 -0.00003 -0.00078 -0.00201 -0.00279 2.31001 D74 1.85719 0.00002 0.00065 0.00186 0.00251 1.85969 D75 -0.23183 0.00003 0.00110 0.00194 0.00304 -0.22879 D76 -2.31279 0.00003 0.00078 0.00201 0.00279 -2.31000 D77 -2.44691 0.00007 0.00248 0.00262 0.00510 -2.44181 D78 1.72610 -0.00003 0.00177 0.00239 0.00416 1.73026 D79 -0.38711 0.00007 0.00190 0.00334 0.00523 -0.38188 D80 2.44691 -0.00007 -0.00248 -0.00262 -0.00510 2.44181 D81 -1.72611 0.00003 -0.00177 -0.00239 -0.00416 -1.73027 D82 0.38711 -0.00007 -0.00190 -0.00334 -0.00523 0.38188 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007014 0.001800 NO RMS Displacement 0.001038 0.001200 YES Predicted change in Energy=-1.192095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673248 -0.667710 1.482456 2 6 0 -0.673947 0.670889 1.480702 3 6 0 -0.774148 1.294170 0.108104 4 6 0 -2.077157 0.776001 -0.568863 5 6 0 -2.076345 -0.779658 -0.566823 6 6 0 -0.772796 -1.294690 0.111497 7 1 0 -0.755981 2.386833 0.140823 8 1 0 -0.608523 1.279233 2.377737 9 1 0 -0.607190 -1.273631 2.381082 10 1 0 -2.943532 1.167757 -0.029230 11 1 0 -2.138327 1.164734 -1.592394 12 1 0 -2.942311 -1.170901 -0.026162 13 1 0 -2.137110 -1.171137 -1.589331 14 1 0 -0.753489 -2.387244 0.147080 15 6 0 0.398012 -0.777761 -0.761592 16 6 0 0.397202 0.776177 -0.763627 17 6 0 2.299918 0.001574 0.286960 18 1 0 0.304235 -1.188949 -1.774200 19 1 0 0.303000 1.184612 -1.777309 20 1 0 3.362545 0.001772 0.014581 21 1 0 2.191703 0.002950 1.381727 22 8 0 1.685199 -1.143046 -0.270910 23 8 0 1.684005 1.144088 -0.273902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338600 0.000000 3 C 2.397498 1.510809 0.000000 4 C 2.874573 2.486114 1.557118 0.000000 5 C 2.486113 2.874572 2.540080 1.555661 0.000000 6 C 1.510809 2.397498 2.588863 2.540081 1.557118 7 H 3.337222 2.178639 1.093303 2.200895 3.502968 8 H 2.143899 1.085833 2.275717 3.330552 3.881232 9 H 1.085833 2.143898 3.433352 3.881233 3.330551 10 H 3.287601 2.770882 2.177400 1.093289 2.198510 11 H 3.867688 3.439798 2.183903 1.096573 2.199158 12 H 2.770881 3.287599 3.285656 2.198509 1.093289 13 H 3.439798 3.867688 3.288874 2.199158 1.096573 14 H 2.178639 3.337222 3.681678 3.502969 2.200895 15 C 2.489068 2.876728 2.534409 2.928785 2.482012 16 C 2.876727 2.489067 1.549287 2.482012 2.928786 17 C 3.273662 3.273664 3.339562 4.526693 4.526693 18 H 3.439909 3.874303 3.297250 3.314347 2.700452 19 H 3.874303 3.439909 2.174174 2.700454 3.314350 20 H 4.346319 4.346319 4.334889 5.525413 5.525413 21 H 2.944125 2.944127 3.476440 4.756634 4.756633 22 O 2.976996 3.453125 3.483110 4.234009 3.790624 23 O 3.453121 2.976993 2.492181 3.790623 4.234009 6 7 8 9 10 6 C 0.000000 7 H 3.681678 0.000000 8 H 3.433352 2.500461 0.000000 9 H 2.275717 4.294170 2.552866 0.000000 10 H 3.285657 2.510068 3.355322 4.150720 0.000000 11 H 3.288873 2.531491 4.256213 4.906987 1.758365 12 H 2.177399 4.179162 4.150717 3.355320 2.338661 13 H 2.183903 4.190477 4.906987 4.256213 2.924834 14 H 1.093303 4.774081 4.294170 2.500461 4.179163 15 C 1.549287 3.487221 3.885836 3.336573 3.935392 16 C 2.534409 2.177630 3.336572 3.885835 3.442844 17 C 3.339560 3.879347 3.802997 3.802995 5.380866 18 H 2.174174 4.192563 4.915651 4.254907 4.375726 19 H 3.297251 2.499201 4.254907 4.915651 3.687280 20 H 4.334888 4.760957 4.794350 4.794348 6.413115 21 H 3.476436 3.988932 3.234531 3.234528 5.451441 22 O 2.492182 4.311488 4.259568 3.507871 5.179128 23 O 3.483108 2.769466 3.507868 4.259564 4.634061 11 12 13 14 15 11 H 0.000000 12 H 2.924836 0.000000 13 H 2.335873 1.758365 0.000000 14 H 4.190476 2.510068 2.531491 0.000000 15 C 3.300990 3.442844 2.695689 2.177630 0.000000 16 C 2.695688 3.935392 3.300993 3.487221 1.553940 17 C 4.958117 5.380865 4.958118 3.879344 2.307395 18 H 3.396908 3.687279 2.448400 2.499201 1.096925 19 H 2.448400 4.375729 3.396914 4.192565 2.211700 20 H 5.847601 6.413114 5.847602 4.760955 3.162052 21 H 5.379990 5.451438 5.379989 3.988927 2.901836 22 O 4.657415 4.634061 4.043398 2.769466 1.425149 23 O 4.043397 5.179126 4.657417 4.311486 2.363286 16 17 18 19 20 16 C 0.000000 17 C 2.307395 0.000000 18 H 2.211701 3.106199 0.000000 19 H 1.096925 3.106198 2.373564 0.000000 20 H 3.162052 1.096981 3.737755 3.737753 0.000000 21 H 2.901837 1.100104 3.865622 3.865622 1.799990 22 O 2.363286 1.413950 2.041824 3.098016 2.050757 23 O 1.425149 1.413950 3.098018 2.041825 2.050757 21 22 23 21 H 0.000000 22 O 2.073900 0.000000 23 O 2.073900 2.287136 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631135 0.669297 1.479743 2 6 0 0.631136 -0.669303 1.479741 3 6 0 0.730960 -1.294432 0.107956 4 6 0 2.034213 -0.777829 -0.569737 5 6 0 2.034213 0.777832 -0.569733 6 6 0 0.730958 1.294431 0.107961 7 1 0 0.712225 -2.387041 0.142106 8 1 0 0.565429 -1.276438 2.377573 9 1 0 0.565427 1.276429 2.377578 10 1 0 2.900404 -1.169330 -0.029624 11 1 0 2.095142 -1.167932 -1.592761 12 1 0 2.900403 1.169331 -0.029617 13 1 0 2.095143 1.167941 -1.592755 14 1 0 0.712222 2.387040 0.142114 15 6 0 -0.440153 0.776971 -0.764407 16 6 0 -0.440152 -0.776969 -0.764409 17 6 0 -2.342425 0.000000 0.285234 18 1 0 -0.346200 1.186784 -1.777556 19 1 0 -0.346202 -1.186780 -1.777559 20 1 0 -3.405062 -0.000001 0.012895 21 1 0 -2.234169 0.000000 1.379999 22 8 0 -1.727130 1.143568 -0.274156 23 8 0 -1.727128 -1.143568 -0.274155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0408043 1.1627081 1.0597998 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9919440983 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_product_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000191 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602492651 A.U. after 7 cycles NFock= 7 Conv=0.54D-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 0.000015358 0.000106506 0.000033120 2 6 0.000015454 -0.000106398 0.000033395 3 6 -0.000012740 0.000033891 -0.000085543 4 6 -0.000018962 0.000019504 0.000024059 5 6 -0.000018946 -0.000019472 0.000024139 6 6 -0.000012714 -0.000034137 -0.000085476 7 1 0.000002675 -0.000040587 0.000002488 8 1 0.000003867 0.000027817 0.000010061 9 1 0.000003896 -0.000027789 0.000010131 10 1 0.000013325 -0.000007289 -0.000018619 11 1 -0.000003760 -0.000002676 0.000008965 12 1 0.000013312 0.000007258 -0.000018656 13 1 -0.000003750 0.000002694 0.000008959 14 1 0.000002633 0.000040596 0.000002388 15 6 -0.000031321 0.000141076 -0.000034294 16 6 -0.000031145 -0.000141190 -0.000033894 17 6 -0.000004612 0.000000021 0.000000670 18 1 -0.000003689 0.000025476 0.000022257 19 1 -0.000003670 -0.000025407 0.000022337 20 1 -0.000041767 -0.000000025 -0.000010003 21 1 0.000021304 -0.000000066 -0.000052869 22 8 0.000047653 -0.000079818 0.000068327 23 8 0.000047598 0.000080014 0.000068060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141190 RMS 0.000043383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100291 RMS 0.000018938 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.57D-06 DEPred=-1.19D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 8.4853D-01 4.3662D-02 Trust test= 1.31D+00 RLast= 1.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00538 0.00626 0.01164 0.01621 Eigenvalues --- 0.01838 0.01963 0.03037 0.03159 0.03710 Eigenvalues --- 0.04261 0.04474 0.04632 0.04841 0.04896 Eigenvalues --- 0.04943 0.05009 0.05470 0.06528 0.06849 Eigenvalues --- 0.07470 0.07566 0.07741 0.07933 0.08386 Eigenvalues --- 0.08423 0.08788 0.09219 0.10140 0.10561 Eigenvalues --- 0.11741 0.12144 0.12691 0.15039 0.16000 Eigenvalues --- 0.16843 0.18527 0.21896 0.24158 0.24228 Eigenvalues --- 0.25535 0.25909 0.27411 0.28070 0.28644 Eigenvalues --- 0.30314 0.32866 0.32905 0.33014 0.33150 Eigenvalues --- 0.33195 0.33197 0.33370 0.33380 0.33826 Eigenvalues --- 0.34323 0.35785 0.35922 0.36214 0.36978 Eigenvalues --- 0.39057 0.39588 0.52530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.28337503D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37966 -0.42786 0.03611 0.01275 -0.00066 Iteration 1 RMS(Cart)= 0.00068028 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52959 -0.00007 0.00000 -0.00009 -0.00008 2.52951 R2 2.85502 0.00004 -0.00003 0.00013 0.00010 2.85512 R3 2.05193 0.00002 0.00000 0.00003 0.00004 2.05197 R4 2.85502 0.00004 -0.00003 0.00013 0.00010 2.85512 R5 2.05193 0.00002 0.00000 0.00003 0.00004 2.05197 R6 2.94253 -0.00001 -0.00013 0.00004 -0.00009 2.94244 R7 2.06604 -0.00004 -0.00001 -0.00007 -0.00007 2.06597 R8 2.92773 -0.00001 0.00003 -0.00002 0.00001 2.92774 R9 2.93977 -0.00001 -0.00003 -0.00008 -0.00011 2.93966 R10 2.06602 -0.00002 0.00000 -0.00003 -0.00003 2.06599 R11 2.07222 -0.00001 0.00000 0.00000 0.00000 2.07222 R12 2.94253 -0.00001 -0.00013 0.00004 -0.00009 2.94244 R13 2.06602 -0.00002 0.00000 -0.00003 -0.00003 2.06599 R14 2.07222 -0.00001 0.00000 0.00000 0.00000 2.07222 R15 2.06604 -0.00004 -0.00001 -0.00007 -0.00007 2.06597 R16 2.92773 -0.00001 0.00003 -0.00002 0.00001 2.92774 R17 2.93652 -0.00010 -0.00003 -0.00035 -0.00038 2.93614 R18 2.07289 -0.00003 -0.00003 -0.00002 -0.00004 2.07285 R19 2.69314 0.00006 0.00000 0.00000 0.00000 2.69314 R20 2.07289 -0.00003 -0.00003 -0.00002 -0.00004 2.07285 R21 2.69314 0.00006 0.00000 0.00000 0.00000 2.69314 R22 2.07299 -0.00004 -0.00005 -0.00003 -0.00008 2.07291 R23 2.07889 -0.00005 -0.00013 -0.00001 -0.00015 2.07875 R24 2.67198 0.00000 0.00015 -0.00004 0.00011 2.67209 R25 2.67198 0.00000 0.00015 -0.00004 0.00011 2.67209 A1 1.99739 -0.00001 -0.00001 -0.00006 -0.00007 1.99733 A2 2.16414 0.00002 0.00010 0.00006 0.00017 2.16431 A3 2.12165 -0.00001 -0.00010 -0.00001 -0.00010 2.12155 A4 1.99739 -0.00001 -0.00001 -0.00006 -0.00007 1.99733 A5 2.16414 0.00002 0.00010 0.00006 0.00017 2.16431 A6 2.12165 -0.00001 -0.00010 -0.00001 -0.00010 2.12155 A7 1.88935 0.00001 0.00009 0.00010 0.00018 1.88954 A8 1.96494 0.00000 0.00006 -0.00010 -0.00003 1.96490 A9 1.89982 -0.00002 -0.00016 -0.00016 -0.00032 1.89950 A10 1.93852 -0.00001 -0.00001 0.00001 0.00000 1.93852 A11 1.85125 0.00002 0.00008 0.00017 0.00025 1.85150 A12 1.91604 0.00000 -0.00006 0.00000 -0.00007 1.91597 A13 1.90897 -0.00001 0.00001 -0.00004 -0.00003 1.90894 A14 1.90635 0.00001 -0.00004 0.00012 0.00009 1.90644 A15 1.91188 0.00000 -0.00005 0.00006 0.00001 1.91189 A16 1.93702 0.00001 0.00008 -0.00005 0.00003 1.93705 A17 1.93451 0.00000 0.00009 -0.00009 0.00001 1.93452 A18 1.86448 0.00000 -0.00010 0.00000 -0.00010 1.86438 A19 1.90897 -0.00001 0.00001 -0.00004 -0.00003 1.90894 A20 1.93702 0.00001 0.00008 -0.00005 0.00003 1.93705 A21 1.93451 0.00000 0.00009 -0.00009 0.00001 1.93452 A22 1.90635 0.00001 -0.00004 0.00012 0.00009 1.90644 A23 1.91188 0.00000 -0.00005 0.00006 0.00001 1.91189 A24 1.86448 0.00000 -0.00010 0.00000 -0.00010 1.86438 A25 1.88935 0.00001 0.00009 0.00010 0.00018 1.88954 A26 1.96494 0.00000 0.00006 -0.00010 -0.00003 1.96490 A27 1.89982 -0.00002 -0.00016 -0.00016 -0.00032 1.89950 A28 1.93852 -0.00001 -0.00001 0.00001 0.00000 1.93852 A29 1.85125 0.00002 0.00008 0.00017 0.00025 1.85150 A30 1.91604 0.00000 -0.00006 0.00000 -0.00007 1.91597 A31 1.91134 0.00001 -0.00001 0.00001 0.00001 1.91135 A32 1.90768 0.00000 0.00013 -0.00001 0.00012 1.90780 A33 1.98559 -0.00002 -0.00031 -0.00010 -0.00041 1.98518 A34 1.95368 -0.00001 -0.00003 -0.00009 -0.00012 1.95356 A35 1.83096 0.00002 0.00006 0.00018 0.00024 1.83120 A36 1.87441 0.00000 0.00015 0.00001 0.00017 1.87458 A37 1.91134 0.00001 -0.00001 0.00001 0.00001 1.91135 A38 1.90768 0.00000 0.00013 -0.00001 0.00012 1.90780 A39 1.98559 -0.00002 -0.00031 -0.00010 -0.00041 1.98518 A40 1.95368 -0.00001 -0.00003 -0.00009 -0.00012 1.95356 A41 1.83096 0.00002 0.00006 0.00018 0.00024 1.83120 A42 1.87441 0.00000 0.00015 0.00001 0.00017 1.87458 A43 1.92025 0.00000 0.00039 -0.00023 0.00017 1.92041 A44 1.90003 -0.00001 0.00003 -0.00022 -0.00019 1.89984 A45 1.90003 -0.00001 0.00003 -0.00022 -0.00019 1.89984 A46 1.92931 0.00000 -0.00024 0.00013 -0.00011 1.92920 A47 1.92931 0.00000 -0.00024 0.00013 -0.00011 1.92920 A48 1.88413 0.00003 0.00004 0.00041 0.00045 1.88458 A49 1.89760 -0.00004 0.00028 -0.00011 0.00016 1.89777 A50 1.89760 -0.00004 0.00028 -0.00011 0.00016 1.89777 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14118 0.00000 0.00020 0.00000 0.00021 -3.14097 D3 3.14118 0.00000 -0.00020 0.00000 -0.00021 3.14097 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00791 -0.00001 0.00008 -0.00002 0.00005 -1.00786 D6 3.12554 0.00000 -0.00002 -0.00004 -0.00005 3.12549 D7 0.99696 0.00001 0.00013 0.00014 0.00028 0.99724 D8 2.13408 -0.00001 0.00028 -0.00002 0.00025 2.13433 D9 -0.01565 0.00000 0.00018 -0.00003 0.00015 -0.01550 D10 -2.14423 0.00001 0.00033 0.00015 0.00048 -2.14375 D11 1.00791 0.00001 -0.00008 0.00002 -0.00005 1.00786 D12 -3.12554 0.00000 0.00002 0.00004 0.00005 -3.12549 D13 -0.99696 -0.00001 -0.00013 -0.00014 -0.00028 -0.99724 D14 -2.13408 0.00001 -0.00028 0.00002 -0.00025 -2.13433 D15 0.01565 0.00000 -0.00018 0.00003 -0.00015 0.01550 D16 2.14423 -0.00001 -0.00033 -0.00015 -0.00048 2.14375 D17 -0.95472 -0.00001 0.00006 -0.00004 0.00002 -0.95470 D18 1.16839 0.00000 0.00014 -0.00005 0.00009 1.16849 D19 -3.07823 0.00000 -0.00003 0.00006 0.00003 -3.07820 D20 -3.12036 -0.00001 -0.00007 0.00001 -0.00006 -3.12042 D21 -0.99725 0.00000 0.00001 0.00000 0.00001 -0.99724 D22 1.03932 0.00000 -0.00016 0.00011 -0.00006 1.03926 D23 1.08179 -0.00002 -0.00004 -0.00009 -0.00013 1.08166 D24 -3.07828 -0.00001 0.00004 -0.00010 -0.00006 -3.07834 D25 -1.04172 -0.00001 -0.00013 0.00001 -0.00013 -1.04184 D26 0.94610 0.00002 0.00012 0.00017 0.00029 0.94640 D27 3.09218 0.00001 0.00016 0.00006 0.00022 3.09240 D28 -1.09620 0.00000 0.00024 0.00000 0.00024 -1.09596 D29 -1.08336 0.00000 0.00005 0.00005 0.00010 -1.08326 D30 1.06272 -0.00001 0.00009 -0.00006 0.00003 1.06275 D31 -3.12566 -0.00002 0.00017 -0.00012 0.00005 -3.12561 D32 3.10408 0.00000 0.00005 -0.00005 0.00000 3.10408 D33 -1.03302 -0.00001 0.00009 -0.00016 -0.00007 -1.03309 D34 1.06178 -0.00002 0.00017 -0.00022 -0.00005 1.06173 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10451 0.00001 0.00001 0.00009 0.00011 2.10462 D37 -2.10981 0.00000 0.00000 0.00001 0.00000 -2.10980 D38 -2.10452 -0.00001 -0.00001 -0.00009 -0.00010 -2.10462 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06886 0.00000 -0.00002 -0.00009 -0.00010 2.06876 D41 2.10980 0.00000 0.00000 -0.00001 0.00000 2.10980 D42 -2.06887 0.00000 0.00002 0.00009 0.00010 -2.06876 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95472 0.00001 -0.00006 0.00004 -0.00002 0.95470 D45 3.12036 0.00001 0.00007 -0.00001 0.00006 3.12043 D46 -1.08179 0.00002 0.00004 0.00009 0.00013 -1.08166 D47 -1.16839 0.00000 -0.00014 0.00005 -0.00009 -1.16848 D48 0.99725 0.00000 -0.00001 0.00000 -0.00001 0.99724 D49 3.07828 0.00001 -0.00004 0.00010 0.00006 3.07834 D50 3.07823 0.00000 0.00003 -0.00006 -0.00003 3.07820 D51 -1.03931 0.00000 0.00016 -0.00011 0.00006 -1.03926 D52 1.04172 0.00001 0.00013 -0.00001 0.00012 1.04184 D53 -0.94610 -0.00002 -0.00012 -0.00017 -0.00029 -0.94639 D54 -3.09218 -0.00001 -0.00016 -0.00006 -0.00022 -3.09240 D55 1.09620 0.00000 -0.00024 0.00000 -0.00024 1.09596 D56 1.08336 0.00000 -0.00006 -0.00005 -0.00011 1.08326 D57 -1.06272 0.00001 -0.00009 0.00006 -0.00003 -1.06275 D58 3.12567 0.00002 -0.00017 0.00012 -0.00006 3.12561 D59 -3.10408 0.00000 -0.00005 0.00005 0.00000 -3.10408 D60 1.03302 0.00001 -0.00009 0.00016 0.00007 1.03309 D61 -1.06178 0.00002 -0.00017 0.00022 0.00005 -1.06173 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11856 0.00000 -0.00013 0.00006 -0.00007 -2.11863 D64 2.13740 -0.00001 -0.00034 -0.00001 -0.00035 2.13705 D65 2.11856 0.00000 0.00014 -0.00006 0.00007 2.11863 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02723 -0.00001 -0.00020 -0.00007 -0.00027 -2.02750 D68 -2.13740 0.00001 0.00034 0.00001 0.00035 -2.13705 D69 2.02722 0.00001 0.00020 0.00007 0.00028 2.02750 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85969 -0.00002 -0.00080 -0.00084 -0.00164 -1.86133 D72 0.22879 -0.00001 -0.00094 -0.00076 -0.00171 0.22709 D73 2.31001 -0.00001 -0.00087 -0.00077 -0.00165 2.30836 D74 1.85969 0.00002 0.00080 0.00084 0.00164 1.86133 D75 -0.22879 0.00001 0.00094 0.00076 0.00170 -0.22709 D76 -2.31000 0.00001 0.00087 0.00077 0.00164 -2.30836 D77 -2.44181 0.00001 0.00155 0.00138 0.00293 -2.43888 D78 1.73026 0.00002 0.00120 0.00172 0.00292 1.73318 D79 -0.38188 0.00001 0.00162 0.00122 0.00284 -0.37904 D80 2.44181 -0.00001 -0.00155 -0.00138 -0.00293 2.43888 D81 -1.73027 -0.00002 -0.00120 -0.00172 -0.00292 -1.73319 D82 0.38188 -0.00001 -0.00162 -0.00122 -0.00284 0.37903 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005192 0.001800 NO RMS Displacement 0.000680 0.001200 YES Predicted change in Energy=-2.772926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673519 -0.667688 1.482488 2 6 0 -0.674218 0.670867 1.480734 3 6 0 -0.774492 1.294081 0.108051 4 6 0 -2.077392 0.775972 -0.569063 5 6 0 -2.076581 -0.779630 -0.567024 6 6 0 -0.773141 -1.294602 0.111443 7 1 0 -0.756276 2.386704 0.140729 8 1 0 -0.608572 1.279371 2.377668 9 1 0 -0.607240 -1.273771 2.381014 10 1 0 -2.943868 1.167751 -0.029642 11 1 0 -2.138434 1.164712 -1.592599 12 1 0 -2.942648 -1.170897 -0.026575 13 1 0 -2.137217 -1.171114 -1.589537 14 1 0 -0.753785 -2.387116 0.146985 15 6 0 0.398023 -0.777661 -0.761168 16 6 0 0.397213 0.776077 -0.763204 17 6 0 2.300441 0.001575 0.286931 18 1 0 0.304730 -1.188714 -1.773852 19 1 0 0.303493 1.184378 -1.776961 20 1 0 3.362427 0.001769 0.012235 21 1 0 2.194450 0.002954 1.381839 22 8 0 1.684757 -1.143277 -0.269545 23 8 0 1.683563 1.144322 -0.272541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338557 0.000000 3 C 2.397459 1.510864 0.000000 4 C 2.874696 2.486285 1.557071 0.000000 5 C 2.486285 2.874696 2.539968 1.555603 0.000000 6 C 1.510864 2.397459 2.588685 2.539968 1.557071 7 H 3.337137 2.178634 1.093264 2.200821 3.502826 8 H 2.143970 1.085854 2.275722 3.330776 3.881462 9 H 1.085854 2.143970 3.433395 3.881462 3.330776 10 H 3.287835 2.771180 2.177410 1.093273 2.198467 11 H 3.867793 3.439940 2.183869 1.096572 2.199112 12 H 2.771179 3.287833 3.285596 2.198467 1.093273 13 H 3.439940 3.867793 3.288771 2.199112 1.096572 14 H 2.178634 3.337137 3.681461 3.502826 2.200821 15 C 2.488833 2.876466 2.534254 2.928884 2.482209 16 C 2.876466 2.488833 1.549291 2.482209 2.928885 17 C 3.274402 3.274402 3.340326 4.527454 4.527454 18 H 3.439795 3.874108 3.297051 3.314516 2.700820 19 H 3.874108 3.439795 2.174248 2.700820 3.314517 20 H 4.347261 4.347262 4.335129 5.525299 5.525299 21 H 2.947056 2.947057 3.479104 4.759434 4.759434 22 O 2.976117 3.452442 3.482986 4.234028 3.790566 23 O 3.452441 2.976116 2.491849 3.790566 4.234028 6 7 8 9 10 6 C 0.000000 7 H 3.681461 0.000000 8 H 3.433395 2.500380 0.000000 9 H 2.275722 4.294202 2.553145 0.000000 10 H 3.285597 2.510067 3.355772 4.151159 0.000000 11 H 3.288770 2.531414 4.256365 4.907174 1.758286 12 H 2.177410 4.179084 4.151158 3.355771 2.338650 13 H 2.183869 4.190333 4.907174 4.256365 2.924765 14 H 1.093264 4.773826 4.294202 2.500380 4.179084 15 C 1.549291 3.486980 3.885474 3.336163 3.935479 16 C 2.534254 2.177556 3.336163 3.885474 3.443014 17 C 3.340325 3.879914 3.803459 3.803458 5.381724 18 H 2.174248 4.192251 4.915352 4.254625 4.375910 19 H 3.297052 2.499247 4.254625 4.915352 3.687649 20 H 4.335129 4.761107 4.795454 4.795453 6.413316 21 H 3.479102 3.991166 3.236951 3.236950 5.454479 22 O 2.491849 4.311349 4.258676 3.506528 5.179051 23 O 3.482985 2.768956 3.506527 4.258674 4.633861 11 12 13 14 15 11 H 0.000000 12 H 2.924766 0.000000 13 H 2.335828 1.758286 0.000000 14 H 4.190333 2.510067 2.531413 0.000000 15 C 3.301167 3.443014 2.696005 2.177556 0.000000 16 C 2.696004 3.935479 3.301169 3.486980 1.553739 17 C 4.958743 5.381724 4.958743 3.879913 2.307577 18 H 3.397134 3.687649 2.448956 2.499247 1.096904 19 H 2.448956 4.375911 3.397136 4.192252 2.211417 20 H 5.846999 6.413316 5.847000 4.761106 3.161226 21 H 5.382458 5.454478 5.382458 3.991164 2.903272 22 O 4.657689 4.633861 4.043592 2.768956 1.425150 23 O 4.043591 5.179050 4.657691 4.311348 2.363342 16 17 18 19 20 16 C 0.000000 17 C 2.307577 0.000000 18 H 2.211417 3.105878 0.000000 19 H 1.096904 3.105877 2.373094 0.000000 20 H 3.161226 1.096938 3.735889 3.735888 0.000000 21 H 2.903273 1.100027 3.866459 3.866459 1.799997 22 O 2.363342 1.414008 2.041930 3.098091 2.050636 23 O 1.425150 1.414008 3.098092 2.041930 2.050636 21 22 23 21 H 0.000000 22 O 2.073814 0.000000 23 O 2.073813 2.287601 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630763 0.669277 1.479731 2 6 0 0.630764 -0.669279 1.479730 3 6 0 0.731121 -1.294343 0.107894 4 6 0 2.034494 -0.777801 -0.569508 5 6 0 2.034494 0.777802 -0.569507 6 6 0 0.731121 1.294343 0.107895 7 1 0 0.712325 -2.386913 0.141998 8 1 0 0.564533 -1.276574 2.377441 9 1 0 0.564533 1.276571 2.377442 10 1 0 2.900604 -1.169325 -0.029316 11 1 0 2.095638 -1.167913 -1.592516 12 1 0 2.900604 1.169325 -0.029313 13 1 0 2.095639 1.167916 -1.592514 14 1 0 0.712324 2.386913 0.142001 15 6 0 -0.440053 0.776870 -0.764387 16 6 0 -0.440053 -0.776870 -0.764388 17 6 0 -2.343189 0.000000 0.284163 18 1 0 -0.346244 1.186547 -1.777581 19 1 0 -0.346244 -1.186546 -1.777582 20 1 0 -3.405093 0.000000 0.009150 21 1 0 -2.237526 0.000000 1.379104 22 8 0 -1.726742 1.143801 -0.273628 23 8 0 -1.726741 -1.143801 -0.273628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410138 1.1626803 1.0597015 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9903155882 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_product_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000090 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602493014 A.U. after 7 cycles NFock= 7 Conv=0.31D-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 0.000001434 0.000039964 0.000020482 2 6 0.000001462 -0.000039910 0.000020585 3 6 0.000001776 0.000024179 -0.000055119 4 6 -0.000011498 0.000028759 0.000010399 5 6 -0.000011469 -0.000028745 0.000010489 6 6 0.000001786 -0.000024324 -0.000055053 7 1 0.000002113 -0.000014571 0.000005111 8 1 0.000001279 0.000009554 0.000004285 9 1 0.000001289 -0.000009543 0.000004309 10 1 0.000009741 -0.000002772 -0.000003543 11 1 0.000002937 -0.000002329 0.000005155 12 1 0.000009734 0.000002776 -0.000003562 13 1 0.000002943 0.000002342 0.000005148 14 1 0.000002097 0.000014586 0.000005075 15 6 -0.000049242 0.000077145 -0.000013609 16 6 -0.000049165 -0.000077224 -0.000013396 17 6 -0.000006875 -0.000000064 -0.000056496 18 1 -0.000008068 0.000007058 0.000004555 19 1 -0.000008062 -0.000007052 0.000004576 20 1 0.000013474 0.000000037 0.000022360 21 1 0.000011456 -0.000000002 -0.000003080 22 8 0.000040420 0.000009776 0.000040658 23 8 0.000040441 -0.000009639 0.000040669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077224 RMS 0.000024866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062390 RMS 0.000010618 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.63D-07 DEPred=-2.77D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 8.40D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00481 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03006 0.03159 0.03710 Eigenvalues --- 0.04262 0.04473 0.04595 0.04838 0.04897 Eigenvalues --- 0.04943 0.05006 0.05507 0.06527 0.06823 Eigenvalues --- 0.07536 0.07567 0.07741 0.07974 0.08389 Eigenvalues --- 0.08419 0.08777 0.09647 0.10142 0.10413 Eigenvalues --- 0.11744 0.12146 0.12477 0.14617 0.16000 Eigenvalues --- 0.16841 0.18528 0.20278 0.24227 0.24753 Eigenvalues --- 0.25535 0.25773 0.27424 0.28070 0.28661 Eigenvalues --- 0.30180 0.32905 0.32916 0.33014 0.33180 Eigenvalues --- 0.33195 0.33232 0.33333 0.33380 0.33827 Eigenvalues --- 0.34502 0.35090 0.35929 0.36214 0.36322 Eigenvalues --- 0.39062 0.39498 0.51381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.52029294D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15217 -0.07534 -0.15278 0.07055 0.00541 Iteration 1 RMS(Cart)= 0.00014381 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52951 -0.00002 -0.00003 -0.00001 -0.00004 2.52946 R2 2.85512 0.00003 0.00006 0.00005 0.00010 2.85522 R3 2.05197 0.00001 0.00002 0.00000 0.00003 2.05199 R4 2.85512 0.00003 0.00006 0.00005 0.00010 2.85522 R5 2.05197 0.00001 0.00002 0.00000 0.00003 2.05199 R6 2.94244 -0.00001 -0.00003 -0.00002 -0.00005 2.94239 R7 2.06597 -0.00001 -0.00004 -0.00001 -0.00005 2.06592 R8 2.92774 -0.00001 -0.00001 -0.00005 -0.00006 2.92767 R9 2.93966 0.00001 -0.00001 0.00008 0.00007 2.93973 R10 2.06599 -0.00001 -0.00002 -0.00001 -0.00003 2.06595 R11 2.07222 -0.00001 -0.00001 0.00000 -0.00001 2.07221 R12 2.94244 -0.00001 -0.00003 -0.00002 -0.00005 2.94239 R13 2.06599 -0.00001 -0.00002 -0.00001 -0.00003 2.06595 R14 2.07222 -0.00001 -0.00001 0.00000 -0.00001 2.07221 R15 2.06597 -0.00001 -0.00004 -0.00001 -0.00005 2.06592 R16 2.92774 -0.00001 -0.00001 -0.00005 -0.00006 2.92767 R17 2.93614 -0.00006 -0.00019 -0.00012 -0.00031 2.93583 R18 2.07285 -0.00001 -0.00004 0.00002 -0.00002 2.07283 R19 2.69314 0.00006 0.00010 0.00003 0.00014 2.69328 R20 2.07285 -0.00001 -0.00004 0.00002 -0.00002 2.07283 R21 2.69314 0.00006 0.00010 0.00003 0.00014 2.69328 R22 2.07291 0.00001 -0.00005 0.00007 0.00002 2.07293 R23 2.07875 0.00000 -0.00009 0.00008 -0.00001 2.07874 R24 2.67209 -0.00002 0.00005 -0.00008 -0.00003 2.67205 R25 2.67209 -0.00002 0.00005 -0.00008 -0.00003 2.67205 A1 1.99733 0.00000 -0.00003 0.00001 -0.00002 1.99730 A2 2.16431 0.00001 0.00009 -0.00002 0.00007 2.16438 A3 2.12155 0.00000 -0.00006 0.00001 -0.00005 2.12150 A4 1.99733 0.00000 -0.00003 0.00001 -0.00002 1.99730 A5 2.16431 0.00001 0.00009 -0.00002 0.00007 2.16438 A6 2.12155 0.00000 -0.00006 0.00001 -0.00005 2.12150 A7 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A8 1.96490 0.00000 -0.00001 -0.00003 -0.00005 1.96486 A9 1.89950 -0.00001 -0.00003 -0.00005 -0.00008 1.89942 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.85150 0.00000 0.00007 0.00000 0.00007 1.85157 A12 1.91597 0.00000 -0.00002 0.00003 0.00001 1.91598 A13 1.90894 -0.00001 -0.00002 0.00000 -0.00002 1.90892 A14 1.90644 0.00000 0.00003 -0.00002 0.00000 1.90644 A15 1.91189 0.00000 -0.00002 0.00000 -0.00002 1.91187 A16 1.93705 0.00001 0.00003 0.00000 0.00003 1.93708 A17 1.93452 0.00000 0.00001 -0.00002 -0.00001 1.93451 A18 1.86438 0.00000 -0.00003 0.00004 0.00001 1.86439 A19 1.90894 -0.00001 -0.00002 0.00000 -0.00002 1.90892 A20 1.93705 0.00001 0.00003 0.00000 0.00003 1.93708 A21 1.93452 0.00000 0.00001 -0.00002 -0.00001 1.93451 A22 1.90644 0.00000 0.00003 -0.00002 0.00000 1.90644 A23 1.91189 0.00000 -0.00002 0.00000 -0.00002 1.91187 A24 1.86438 0.00000 -0.00003 0.00004 0.00001 1.86439 A25 1.88954 0.00000 0.00000 0.00000 0.00001 1.88954 A26 1.96490 0.00000 -0.00001 -0.00003 -0.00005 1.96486 A27 1.89950 -0.00001 -0.00003 -0.00005 -0.00008 1.89942 A28 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A29 1.85150 0.00000 0.00007 0.00000 0.00007 1.85157 A30 1.91597 0.00000 -0.00002 0.00003 0.00001 1.91598 A31 1.91135 0.00001 0.00001 0.00004 0.00005 1.91140 A32 1.90780 -0.00001 -0.00001 -0.00002 -0.00003 1.90777 A33 1.98518 0.00000 -0.00001 -0.00010 -0.00011 1.98507 A34 1.95356 0.00000 -0.00006 0.00001 -0.00005 1.95351 A35 1.83120 0.00000 0.00005 0.00000 0.00005 1.83125 A36 1.87458 0.00001 0.00000 0.00008 0.00008 1.87466 A37 1.91135 0.00001 0.00001 0.00004 0.00005 1.91140 A38 1.90780 -0.00001 -0.00001 -0.00002 -0.00003 1.90777 A39 1.98518 0.00000 -0.00001 -0.00010 -0.00011 1.98507 A40 1.95356 0.00000 -0.00006 0.00001 -0.00005 1.95351 A41 1.83120 0.00000 0.00005 0.00000 0.00005 1.83125 A42 1.87458 0.00001 0.00000 0.00008 0.00008 1.87466 A43 1.92041 -0.00002 0.00007 -0.00021 -0.00014 1.92027 A44 1.89984 0.00002 0.00002 0.00011 0.00012 1.89996 A45 1.89984 0.00002 0.00002 0.00011 0.00012 1.89996 A46 1.92920 0.00000 -0.00007 0.00000 -0.00007 1.92912 A47 1.92920 0.00000 -0.00007 0.00000 -0.00007 1.92912 A48 1.88458 -0.00001 0.00004 0.00001 0.00005 1.88463 A49 1.89777 0.00001 0.00002 0.00006 0.00008 1.89784 A50 1.89777 0.00001 0.00002 0.00006 0.00008 1.89784 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14097 0.00000 0.00007 -0.00004 0.00003 -3.14094 D3 3.14097 0.00000 -0.00007 0.00004 -0.00003 3.14094 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00786 -0.00001 -0.00004 0.00001 -0.00004 -1.00790 D6 3.12549 0.00000 -0.00003 -0.00003 -0.00006 3.12543 D7 0.99724 0.00000 0.00003 -0.00001 0.00001 0.99725 D8 2.13433 0.00000 0.00003 -0.00003 -0.00001 2.13433 D9 -0.01550 0.00000 0.00004 -0.00007 -0.00003 -0.01553 D10 -2.14375 0.00000 0.00009 -0.00005 0.00004 -2.14371 D11 1.00786 0.00001 0.00004 -0.00001 0.00004 1.00790 D12 -3.12549 0.00000 0.00003 0.00003 0.00006 -3.12543 D13 -0.99724 0.00000 -0.00003 0.00001 -0.00001 -0.99725 D14 -2.13433 0.00000 -0.00003 0.00003 0.00001 -2.13433 D15 0.01550 0.00000 -0.00004 0.00007 0.00003 0.01553 D16 2.14375 0.00000 -0.00009 0.00005 -0.00004 2.14371 D17 -0.95470 -0.00001 -0.00005 0.00001 -0.00004 -0.95474 D18 1.16849 0.00000 0.00000 0.00000 -0.00001 1.16848 D19 -3.07820 0.00000 -0.00004 0.00003 0.00000 -3.07821 D20 -3.12042 0.00000 -0.00003 0.00002 -0.00001 -3.12043 D21 -0.99724 0.00000 0.00002 0.00001 0.00002 -0.99722 D22 1.03926 0.00000 -0.00002 0.00004 0.00002 1.03928 D23 1.08166 -0.00001 -0.00004 -0.00005 -0.00009 1.08157 D24 -3.07834 0.00000 0.00000 -0.00006 -0.00006 -3.07840 D25 -1.04184 0.00000 -0.00003 -0.00002 -0.00006 -1.04190 D26 0.94640 0.00000 0.00005 0.00000 0.00005 0.94644 D27 3.09240 0.00000 -0.00002 0.00002 0.00001 3.09241 D28 -1.09596 0.00000 -0.00002 0.00004 0.00002 -1.09594 D29 -1.08326 0.00000 0.00002 0.00002 0.00004 -1.08321 D30 1.06275 0.00000 -0.00004 0.00004 0.00000 1.06275 D31 -3.12561 0.00000 -0.00005 0.00006 0.00001 -3.12560 D32 3.10408 0.00000 0.00000 -0.00005 -0.00005 3.10403 D33 -1.03309 0.00000 -0.00007 -0.00003 -0.00010 -1.03319 D34 1.06173 0.00000 -0.00008 -0.00001 -0.00009 1.06165 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10462 0.00000 0.00004 -0.00003 0.00001 2.10463 D37 -2.10980 0.00000 0.00003 0.00001 0.00004 -2.10976 D38 -2.10462 0.00000 -0.00004 0.00003 -0.00001 -2.10463 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06876 0.00000 -0.00001 0.00004 0.00003 2.06879 D41 2.10980 0.00000 -0.00003 -0.00001 -0.00004 2.10976 D42 -2.06876 0.00000 0.00001 -0.00004 -0.00003 -2.06879 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95470 0.00001 0.00005 -0.00001 0.00004 0.95474 D45 3.12043 0.00000 0.00003 -0.00002 0.00001 3.12043 D46 -1.08166 0.00001 0.00004 0.00005 0.00009 -1.08157 D47 -1.16848 0.00000 0.00000 0.00000 0.00000 -1.16848 D48 0.99724 0.00000 -0.00002 -0.00001 -0.00002 0.99722 D49 3.07834 0.00000 0.00000 0.00006 0.00006 3.07840 D50 3.07820 0.00000 0.00004 -0.00003 0.00000 3.07821 D51 -1.03926 0.00000 0.00002 -0.00004 -0.00002 -1.03928 D52 1.04184 0.00000 0.00003 0.00002 0.00006 1.04190 D53 -0.94639 0.00000 -0.00005 0.00000 -0.00005 -0.94644 D54 -3.09240 0.00000 0.00002 -0.00002 -0.00001 -3.09241 D55 1.09596 0.00000 0.00002 -0.00004 -0.00002 1.09594 D56 1.08326 0.00000 -0.00002 -0.00002 -0.00004 1.08321 D57 -1.06275 0.00000 0.00004 -0.00004 0.00000 -1.06275 D58 3.12561 0.00000 0.00005 -0.00006 -0.00001 3.12560 D59 -3.10408 0.00000 0.00000 0.00005 0.00005 -3.10403 D60 1.03309 0.00000 0.00007 0.00003 0.00010 1.03319 D61 -1.06173 0.00000 0.00008 0.00001 0.00009 -1.06164 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11863 0.00000 0.00004 0.00000 0.00003 -2.11860 D64 2.13705 0.00000 0.00003 -0.00010 -0.00007 2.13698 D65 2.11863 0.00000 -0.00003 0.00000 -0.00003 2.11860 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02750 0.00000 0.00000 -0.00010 -0.00010 -2.02760 D68 -2.13705 0.00000 -0.00003 0.00010 0.00007 -2.13698 D69 2.02750 0.00000 0.00000 0.00010 0.00010 2.02760 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86133 -0.00001 -0.00029 -0.00015 -0.00044 -1.86177 D72 0.22709 0.00000 -0.00025 -0.00016 -0.00041 0.22668 D73 2.30836 -0.00001 -0.00028 -0.00011 -0.00040 2.30796 D74 1.86133 0.00001 0.00029 0.00015 0.00044 1.86177 D75 -0.22709 0.00000 0.00025 0.00016 0.00040 -0.22668 D76 -2.30836 0.00001 0.00028 0.00011 0.00040 -2.30796 D77 -2.43888 -0.00001 0.00037 0.00008 0.00045 -2.43843 D78 1.73318 0.00000 0.00032 0.00027 0.00059 1.73377 D79 -0.37904 0.00001 0.00042 0.00027 0.00069 -0.37835 D80 2.43888 0.00001 -0.00037 -0.00008 -0.00045 2.43843 D81 -1.73319 0.00000 -0.00032 -0.00027 -0.00059 -1.73377 D82 0.37903 -0.00001 -0.00042 -0.00027 -0.00069 0.37835 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001193 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.293307D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3386 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5109 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5109 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5571 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0933 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5556 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0933 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0966 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5571 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0933 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0966 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0933 -DE/DX = 0.0 ! ! R16 R(6,15) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5537 -DE/DX = -0.0001 ! ! R18 R(15,18) 1.0969 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4251 -DE/DX = 0.0001 ! ! R20 R(16,19) 1.0969 -DE/DX = 0.0 ! ! R21 R(16,23) 1.4251 -DE/DX = 0.0001 ! ! R22 R(17,20) 1.0969 -DE/DX = 0.0 ! ! R23 R(17,21) 1.1 -DE/DX = 0.0 ! ! R24 R(17,22) 1.414 -DE/DX = 0.0 ! ! R25 R(17,23) 1.414 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4383 -DE/DX = 0.0 ! ! A2 A(2,1,9) 124.0059 -DE/DX = 0.0 ! ! A3 A(6,1,9) 121.5558 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4383 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0059 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5558 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2626 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.5807 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.8333 -DE/DX = 0.0 ! ! A10 A(4,3,7) 111.069 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.083 -DE/DX = 0.0 ! ! A12 A(7,3,16) 109.7771 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3744 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2309 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.5433 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9848 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.8398 -DE/DX = 0.0 ! ! A18 A(10,4,11) 106.821 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3744 -DE/DX = 0.0 ! ! A20 A(4,5,12) 110.9848 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.8398 -DE/DX = 0.0 ! ! A22 A(6,5,12) 109.2309 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.5433 -DE/DX = 0.0 ! ! A24 A(12,5,13) 106.821 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2626 -DE/DX = 0.0 ! ! A26 A(1,6,14) 112.5807 -DE/DX = 0.0 ! ! A27 A(1,6,15) 108.8333 -DE/DX = 0.0 ! ! A28 A(5,6,14) 111.069 -DE/DX = 0.0 ! ! A29 A(5,6,15) 106.083 -DE/DX = 0.0 ! ! A30 A(14,6,15) 109.7771 -DE/DX = 0.0 ! ! A31 A(6,15,16) 109.5121 -DE/DX = 0.0 ! ! A32 A(6,15,18) 109.3087 -DE/DX = 0.0 ! ! A33 A(6,15,22) 113.7422 -DE/DX = 0.0 ! ! A34 A(16,15,18) 111.9307 -DE/DX = 0.0 ! ! A35 A(16,15,22) 104.9199 -DE/DX = 0.0 ! ! A36 A(18,15,22) 107.4053 -DE/DX = 0.0 ! ! A37 A(3,16,15) 109.5121 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.3087 -DE/DX = 0.0 ! ! A39 A(3,16,23) 113.7422 -DE/DX = 0.0 ! ! A40 A(15,16,19) 111.9307 -DE/DX = 0.0 ! ! A41 A(15,16,23) 104.9199 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.4053 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.0316 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.8526 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.8526 -DE/DX = 0.0 ! ! A46 A(21,17,22) 110.5347 -DE/DX = 0.0 ! ! A47 A(21,17,23) 110.5347 -DE/DX = 0.0 ! ! A48 A(22,17,23) 107.9785 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.734 -DE/DX = 0.0 ! ! A50 A(16,23,17) 108.734 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9646 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 179.9646 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.7462 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 179.0772 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 57.1376 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 122.2883 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) -0.8884 -DE/DX = 0.0 ! ! D10 D(9,1,6,15) -122.8279 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.7462 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -179.0772 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -57.1376 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.2883 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 0.8884 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 122.8279 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7004 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.9493 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -176.368 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -178.7872 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -57.1375 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 59.5452 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.9745 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -176.3758 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -59.6931 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) 54.2245 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 177.1817 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -62.7938 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) -62.0661 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 60.8911 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -179.0843 -DE/DX = 0.0 ! ! D32 D(7,3,16,15) 177.8509 -DE/DX = 0.0 ! ! D33 D(7,3,16,19) -59.1919 -DE/DX = 0.0 ! ! D34 D(7,3,16,23) 60.8327 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,12) 120.5859 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.8828 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.586 -DE/DX = 0.0 ! ! D39 D(10,4,5,12) -0.0001 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 118.5313 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 120.8827 -DE/DX = 0.0 ! ! D42 D(11,4,5,12) -118.5314 -DE/DX = 0.0 ! ! D43 D(11,4,5,13) -0.0001 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7004 -DE/DX = 0.0 ! ! D45 D(4,5,6,14) 178.7872 -DE/DX = 0.0 ! ! D46 D(4,5,6,15) -61.9745 -DE/DX = 0.0 ! ! D47 D(12,5,6,1) -66.9492 -DE/DX = 0.0 ! ! D48 D(12,5,6,14) 57.1376 -DE/DX = 0.0 ! ! D49 D(12,5,6,15) 176.3759 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 176.3681 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) -59.5451 -DE/DX = 0.0 ! ! D52 D(13,5,6,15) 59.6932 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) -54.2244 -DE/DX = 0.0 ! ! D54 D(1,6,15,18) -177.1816 -DE/DX = 0.0 ! ! D55 D(1,6,15,22) 62.7938 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) 62.0661 -DE/DX = 0.0 ! ! D57 D(5,6,15,18) -60.8911 -DE/DX = 0.0 ! ! D58 D(5,6,15,22) 179.0843 -DE/DX = 0.0 ! ! D59 D(14,6,15,16) -177.8509 -DE/DX = 0.0 ! ! D60 D(14,6,15,18) 59.1919 -DE/DX = 0.0 ! ! D61 D(14,6,15,22) -60.8326 -DE/DX = 0.0 ! ! D62 D(6,15,16,3) 0.0 -DE/DX = 0.0 ! ! D63 D(6,15,16,19) -121.3888 -DE/DX = 0.0 ! ! D64 D(6,15,16,23) 122.444 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 121.3887 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -116.1673 -DE/DX = 0.0 ! ! D68 D(22,15,16,3) -122.444 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 116.1672 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0 -DE/DX = 0.0 ! ! D71 D(6,15,22,17) -106.6465 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 13.0112 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 132.2592 -DE/DX = 0.0 ! ! D74 D(3,16,23,17) 106.6465 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -13.0111 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -132.2591 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -139.7374 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 99.3041 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -21.7171 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 139.7374 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -99.3042 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) 21.7171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673519 -0.667688 1.482488 2 6 0 -0.674218 0.670867 1.480734 3 6 0 -0.774492 1.294081 0.108051 4 6 0 -2.077392 0.775972 -0.569063 5 6 0 -2.076581 -0.779630 -0.567024 6 6 0 -0.773141 -1.294602 0.111443 7 1 0 -0.756276 2.386704 0.140729 8 1 0 -0.608572 1.279371 2.377668 9 1 0 -0.607240 -1.273771 2.381014 10 1 0 -2.943868 1.167751 -0.029642 11 1 0 -2.138434 1.164712 -1.592599 12 1 0 -2.942648 -1.170897 -0.026575 13 1 0 -2.137217 -1.171114 -1.589537 14 1 0 -0.753785 -2.387116 0.146985 15 6 0 0.398023 -0.777661 -0.761168 16 6 0 0.397213 0.776077 -0.763204 17 6 0 2.300441 0.001575 0.286931 18 1 0 0.304730 -1.188714 -1.773852 19 1 0 0.303493 1.184378 -1.776961 20 1 0 3.362427 0.001769 0.012235 21 1 0 2.194450 0.002954 1.381839 22 8 0 1.684757 -1.143277 -0.269545 23 8 0 1.683563 1.144322 -0.272541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338557 0.000000 3 C 2.397459 1.510864 0.000000 4 C 2.874696 2.486285 1.557071 0.000000 5 C 2.486285 2.874696 2.539968 1.555603 0.000000 6 C 1.510864 2.397459 2.588685 2.539968 1.557071 7 H 3.337137 2.178634 1.093264 2.200821 3.502826 8 H 2.143970 1.085854 2.275722 3.330776 3.881462 9 H 1.085854 2.143970 3.433395 3.881462 3.330776 10 H 3.287835 2.771180 2.177410 1.093273 2.198467 11 H 3.867793 3.439940 2.183869 1.096572 2.199112 12 H 2.771179 3.287833 3.285596 2.198467 1.093273 13 H 3.439940 3.867793 3.288771 2.199112 1.096572 14 H 2.178634 3.337137 3.681461 3.502826 2.200821 15 C 2.488833 2.876466 2.534254 2.928884 2.482209 16 C 2.876466 2.488833 1.549291 2.482209 2.928885 17 C 3.274402 3.274402 3.340326 4.527454 4.527454 18 H 3.439795 3.874108 3.297051 3.314516 2.700820 19 H 3.874108 3.439795 2.174248 2.700820 3.314517 20 H 4.347261 4.347262 4.335129 5.525299 5.525299 21 H 2.947056 2.947057 3.479104 4.759434 4.759434 22 O 2.976117 3.452442 3.482986 4.234028 3.790566 23 O 3.452441 2.976116 2.491849 3.790566 4.234028 6 7 8 9 10 6 C 0.000000 7 H 3.681461 0.000000 8 H 3.433395 2.500380 0.000000 9 H 2.275722 4.294202 2.553145 0.000000 10 H 3.285597 2.510067 3.355772 4.151159 0.000000 11 H 3.288770 2.531414 4.256365 4.907174 1.758286 12 H 2.177410 4.179084 4.151158 3.355771 2.338650 13 H 2.183869 4.190333 4.907174 4.256365 2.924765 14 H 1.093264 4.773826 4.294202 2.500380 4.179084 15 C 1.549291 3.486980 3.885474 3.336163 3.935479 16 C 2.534254 2.177556 3.336163 3.885474 3.443014 17 C 3.340325 3.879914 3.803459 3.803458 5.381725 18 H 2.174248 4.192251 4.915352 4.254625 4.375910 19 H 3.297052 2.499247 4.254625 4.915352 3.687649 20 H 4.335129 4.761107 4.795454 4.795453 6.413316 21 H 3.479102 3.991166 3.236951 3.236950 5.454479 22 O 2.491849 4.311349 4.258676 3.506528 5.179051 23 O 3.482985 2.768956 3.506527 4.258674 4.633861 11 12 13 14 15 11 H 0.000000 12 H 2.924766 0.000000 13 H 2.335828 1.758286 0.000000 14 H 4.190333 2.510067 2.531413 0.000000 15 C 3.301167 3.443014 2.696005 2.177556 0.000000 16 C 2.696004 3.935479 3.301169 3.486980 1.553739 17 C 4.958743 5.381724 4.958743 3.879913 2.307577 18 H 3.397134 3.687649 2.448956 2.499247 1.096904 19 H 2.448956 4.375911 3.397136 4.192252 2.211417 20 H 5.846999 6.413316 5.847000 4.761106 3.161226 21 H 5.382458 5.454478 5.382458 3.991164 2.903272 22 O 4.657689 4.633861 4.043592 2.768956 1.425150 23 O 4.043591 5.179050 4.657691 4.311348 2.363342 16 17 18 19 20 16 C 0.000000 17 C 2.307577 0.000000 18 H 2.211417 3.105878 0.000000 19 H 1.096904 3.105877 2.373094 0.000000 20 H 3.161226 1.096938 3.735889 3.735888 0.000000 21 H 2.903273 1.100027 3.866459 3.866459 1.799997 22 O 2.363342 1.414008 2.041930 3.098091 2.050636 23 O 1.425150 1.414008 3.098092 2.041930 2.050636 21 22 23 21 H 0.000000 22 O 2.073814 0.000000 23 O 2.073813 2.287601 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630763 0.669277 1.479731 2 6 0 0.630764 -0.669279 1.479730 3 6 0 0.731121 -1.294343 0.107894 4 6 0 2.034494 -0.777801 -0.569508 5 6 0 2.034494 0.777802 -0.569507 6 6 0 0.731121 1.294343 0.107895 7 1 0 0.712325 -2.386913 0.141998 8 1 0 0.564533 -1.276574 2.377441 9 1 0 0.564533 1.276571 2.377442 10 1 0 2.900604 -1.169325 -0.029316 11 1 0 2.095638 -1.167913 -1.592516 12 1 0 2.900604 1.169325 -0.029313 13 1 0 2.095639 1.167916 -1.592514 14 1 0 0.712324 2.386913 0.142001 15 6 0 -0.440053 0.776870 -0.764387 16 6 0 -0.440053 -0.776870 -0.764388 17 6 0 -2.343189 0.000000 0.284163 18 1 0 -0.346244 1.186547 -1.777581 19 1 0 -0.346244 -1.186546 -1.777582 20 1 0 -3.405093 0.000000 0.009150 21 1 0 -2.237526 0.000000 1.379104 22 8 0 -1.726742 1.143801 -0.273628 23 8 0 -1.726741 -1.143801 -0.273628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410138 1.1626803 1.0597015 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14846 -10.27118 -10.23801 -10.23783 Alpha occ. eigenvalues -- -10.19247 -10.19244 -10.18912 -10.18894 -10.18236 Alpha occ. eigenvalues -- -10.18151 -1.07916 -0.98875 -0.86362 -0.75204 Alpha occ. eigenvalues -- -0.75105 -0.74240 -0.63939 -0.61370 -0.59422 Alpha occ. eigenvalues -- -0.59263 -0.52813 -0.49879 -0.49682 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43755 -0.42497 -0.40959 -0.39964 Alpha occ. eigenvalues -- -0.39236 -0.38012 -0.37732 -0.34884 -0.34463 Alpha occ. eigenvalues -- -0.32567 -0.30880 -0.30208 -0.26240 -0.25768 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01653 0.07618 0.09726 0.11680 0.12598 Alpha virt. eigenvalues -- 0.13929 0.14517 0.14535 0.16163 0.16320 Alpha virt. eigenvalues -- 0.16479 0.18386 0.18532 0.19499 0.20580 Alpha virt. eigenvalues -- 0.21100 0.22345 0.22814 0.23743 0.23951 Alpha virt. eigenvalues -- 0.25607 0.28251 0.31534 0.34348 0.40991 Alpha virt. eigenvalues -- 0.41252 0.47669 0.50452 0.52355 0.53029 Alpha virt. eigenvalues -- 0.53929 0.55577 0.55956 0.58072 0.59376 Alpha virt. eigenvalues -- 0.60287 0.61369 0.63373 0.63719 0.65147 Alpha virt. eigenvalues -- 0.67809 0.68372 0.69700 0.72238 0.74456 Alpha virt. eigenvalues -- 0.78935 0.79157 0.80505 0.80640 0.81950 Alpha virt. eigenvalues -- 0.82979 0.83537 0.83968 0.84307 0.85231 Alpha virt. eigenvalues -- 0.87130 0.87785 0.88197 0.90556 0.91704 Alpha virt. eigenvalues -- 0.93042 0.93923 0.95278 0.95799 0.99802 Alpha virt. eigenvalues -- 1.04394 1.07449 1.09902 1.12512 1.15947 Alpha virt. eigenvalues -- 1.18571 1.20358 1.24453 1.25181 1.28708 Alpha virt. eigenvalues -- 1.36654 1.37521 1.43006 1.45284 1.46487 Alpha virt. eigenvalues -- 1.52170 1.52180 1.61263 1.61897 1.63151 Alpha virt. eigenvalues -- 1.63750 1.64348 1.68291 1.70679 1.71446 Alpha virt. eigenvalues -- 1.74745 1.76993 1.77654 1.79041 1.83582 Alpha virt. eigenvalues -- 1.86622 1.87977 1.89607 1.89937 1.92394 Alpha virt. eigenvalues -- 1.95562 1.96105 1.96213 1.97199 1.97362 Alpha virt. eigenvalues -- 2.00423 2.01762 2.04343 2.04713 2.06656 Alpha virt. eigenvalues -- 2.09430 2.11720 2.12014 2.17460 2.19235 Alpha virt. eigenvalues -- 2.21709 2.23106 2.24030 2.27506 2.29315 Alpha virt. eigenvalues -- 2.31992 2.34470 2.35503 2.35718 2.37538 Alpha virt. eigenvalues -- 2.40450 2.41225 2.44528 2.44856 2.47514 Alpha virt. eigenvalues -- 2.48834 2.48936 2.52983 2.55295 2.55305 Alpha virt. eigenvalues -- 2.58023 2.59799 2.60383 2.62418 2.63495 Alpha virt. eigenvalues -- 2.64537 2.66931 2.71443 2.72969 2.73638 Alpha virt. eigenvalues -- 2.76349 2.77594 2.78017 2.79168 2.80527 Alpha virt. eigenvalues -- 2.83740 2.83792 2.89846 2.91975 2.92612 Alpha virt. eigenvalues -- 2.94271 2.96851 3.01813 3.02578 3.09963 Alpha virt. eigenvalues -- 3.23781 3.24197 3.26786 3.28066 3.32415 Alpha virt. eigenvalues -- 3.36586 3.40750 3.42087 3.43590 3.43805 Alpha virt. eigenvalues -- 3.46298 3.54864 3.68317 4.06980 4.30853 Alpha virt. eigenvalues -- 4.32063 4.40417 4.46228 4.56298 4.61652 Alpha virt. eigenvalues -- 4.71134 4.78724 4.85253 5.18243 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14846 -19.14846 -10.27118 -10.23801 -10.23783 1 1 C 1S 0.00001 -0.00001 -0.00006 -0.00013 0.00021 2 2S 0.00000 -0.00007 -0.00011 -0.00028 0.00058 3 2PX -0.00003 -0.00002 0.00007 0.00001 0.00003 4 2PY 0.00001 0.00004 0.00003 0.00005 0.00007 5 2PZ -0.00002 0.00000 0.00000 0.00015 -0.00023 6 3S -0.00001 0.00028 0.00100 -0.00006 -0.00301 7 3PX 0.00002 -0.00004 -0.00006 0.00002 0.00009 8 3PY -0.00001 -0.00005 0.00015 -0.00044 0.00226 9 3PZ -0.00003 -0.00021 -0.00047 -0.00043 0.00100 10 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00017 11 4YY 0.00003 0.00000 -0.00004 -0.00010 0.00023 12 4ZZ 0.00003 -0.00001 -0.00002 -0.00011 0.00016 13 4XY -0.00002 -0.00001 -0.00001 0.00007 -0.00009 14 4XZ 0.00001 0.00002 -0.00001 0.00009 -0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00005 -0.00005 16 2 C 1S -0.00001 -0.00001 -0.00006 -0.00013 -0.00021 17 2S 0.00000 -0.00007 -0.00011 -0.00028 -0.00058 18 2PX 0.00003 -0.00002 0.00007 0.00001 -0.00003 19 2PY 0.00000 -0.00004 -0.00003 -0.00005 0.00007 20 2PZ 0.00002 0.00000 0.00000 0.00015 0.00023 21 3S 0.00001 0.00028 0.00100 -0.00006 0.00301 22 3PX -0.00002 -0.00004 -0.00006 0.00002 -0.00009 23 3PY 0.00000 0.00005 -0.00015 0.00044 0.00226 24 3PZ 0.00003 -0.00021 -0.00047 -0.00043 -0.00100 25 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00017 26 4YY -0.00003 0.00000 -0.00004 -0.00010 -0.00023 27 4ZZ -0.00003 -0.00001 -0.00002 -0.00011 -0.00016 28 4XY -0.00002 0.00001 0.00001 -0.00007 -0.00009 29 4XZ -0.00001 0.00002 -0.00001 0.00009 0.00011 30 4YZ 0.00000 0.00001 0.00002 0.00005 -0.00005 31 3 C 1S -0.00001 0.00001 0.00004 0.00136 0.00135 32 2S -0.00006 0.00005 0.00018 -0.00023 -0.00042 33 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00021 34 2PY -0.00002 0.00001 0.00002 -0.00003 -0.00001 35 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00030 36 3S -0.00006 0.00000 -0.00116 0.00338 0.00576 37 3PX -0.00024 0.00035 0.00023 -0.00188 -0.00280 38 3PY 0.00009 -0.00017 -0.00071 0.00054 0.00158 39 3PZ 0.00006 -0.00030 -0.00058 -0.00045 -0.00002 40 4XX -0.00003 0.00000 0.00000 -0.00022 -0.00014 41 4YY -0.00004 0.00002 0.00003 -0.00015 -0.00022 42 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00025 43 4XY -0.00001 0.00002 0.00003 -0.00002 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ 0.00000 0.00000 -0.00002 0.00002 0.00001 46 4 C 1S -0.00003 0.00002 -0.00002 -0.00008 -0.00010 47 2S -0.00013 0.00010 -0.00006 -0.00017 -0.00026 48 2PX 0.00003 -0.00002 0.00001 0.00009 0.00014 49 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00005 50 2PZ 0.00002 -0.00001 0.00004 0.00007 0.00003 51 3S 0.00074 -0.00052 0.00015 0.00054 0.00089 52 3PX -0.00051 0.00028 -0.00028 -0.00048 -0.00119 53 3PY 0.00013 0.00008 0.00017 -0.00011 -0.00029 54 3PZ -0.00012 0.00001 -0.00002 -0.00044 -0.00091 55 4XX -0.00003 0.00002 0.00001 0.00000 -0.00002 56 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 57 4ZZ -0.00004 0.00005 -0.00001 -0.00006 -0.00011 58 4XY 0.00000 -0.00002 -0.00001 0.00004 -0.00002 59 4XZ -0.00001 0.00001 -0.00003 0.00003 0.00004 60 4YZ 0.00000 0.00000 0.00002 -0.00001 -0.00004 61 5 C 1S 0.00003 0.00002 -0.00002 -0.00008 0.00010 62 2S 0.00013 0.00010 -0.00006 -0.00017 0.00026 63 2PX -0.00003 -0.00002 0.00001 0.00009 -0.00014 64 2PY 0.00001 -0.00002 0.00003 0.00002 0.00005 65 2PZ -0.00002 -0.00001 0.00004 0.00007 -0.00003 66 3S -0.00074 -0.00051 0.00015 0.00054 -0.00089 67 3PX 0.00051 0.00028 -0.00028 -0.00048 0.00119 68 3PY 0.00013 -0.00008 -0.00017 0.00011 -0.00029 69 3PZ 0.00012 0.00001 -0.00002 -0.00044 0.00091 70 4XX 0.00003 0.00002 0.00001 0.00000 0.00002 71 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 72 4ZZ 0.00004 0.00005 -0.00001 -0.00006 0.00011 73 4XY 0.00000 0.00002 0.00001 -0.00004 -0.00002 74 4XZ 0.00001 0.00001 -0.00003 0.00003 -0.00004 75 4YZ 0.00000 0.00000 -0.00002 0.00001 -0.00004 76 6 C 1S 0.00001 0.00001 0.00004 0.00136 -0.00135 77 2S 0.00006 0.00005 0.00018 -0.00023 0.00042 78 2PX -0.00004 -0.00005 0.00002 0.00008 0.00021 79 2PY -0.00002 -0.00001 -0.00002 0.00003 -0.00001 80 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00030 81 3S 0.00006 0.00000 -0.00116 0.00338 -0.00576 82 3PX 0.00024 0.00034 0.00023 -0.00188 0.00280 83 3PY 0.00009 0.00017 0.00071 -0.00054 0.00158 84 3PZ -0.00006 -0.00030 -0.00058 -0.00045 0.00002 85 4XX 0.00003 0.00000 0.00000 -0.00022 0.00014 86 4YY 0.00004 0.00002 0.00003 -0.00015 0.00022 87 4ZZ 0.00001 0.00002 0.00004 -0.00025 0.00025 88 4XY -0.00001 -0.00002 -0.00003 0.00002 -0.00006 89 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00006 90 4YZ 0.00000 0.00000 0.00002 -0.00002 0.00001 91 7 H 1S 0.00000 0.00000 0.00001 -0.00015 -0.00013 92 2S 0.00005 -0.00006 -0.00022 0.00009 0.00002 93 3PX 0.00004 -0.00004 -0.00001 0.00002 0.00008 94 3PY 0.00001 -0.00001 -0.00001 0.00003 0.00002 95 3PZ 0.00000 0.00001 0.00003 -0.00004 -0.00004 96 8 H 1S 0.00000 0.00000 0.00000 0.00011 0.00009 97 2S -0.00003 0.00008 -0.00002 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131 15 C 1S 1.99268 132 2S 0.69908 133 2PX 0.60434 134 2PY 0.70716 135 2PZ 0.71003 136 3S 0.47734 137 3PX 0.12197 138 3PY 0.22706 139 3PZ 0.24898 140 4XX 0.00612 141 4YY -0.00217 142 4ZZ -0.00402 143 4XY 0.01069 144 4XZ 0.01515 145 4YZ 0.00728 146 16 C 1S 1.99268 147 2S 0.69908 148 2PX 0.60434 149 2PY 0.70716 150 2PZ 0.71003 151 3S 0.47734 152 3PX 0.12197 153 3PY 0.22706 154 3PZ 0.24898 155 4XX 0.00612 156 4YY -0.00217 157 4ZZ -0.00402 158 4XY 0.01069 159 4XZ 0.01515 160 4YZ 0.00728 161 17 C 1S 1.99200 162 2S 0.71669 163 2PX 0.71468 164 2PY 0.53798 165 2PZ 0.72680 166 3S 0.41166 167 3PX 0.21147 168 3PY 0.09853 169 3PZ 0.22607 170 4XX 0.00117 171 4YY 0.00451 172 4ZZ 0.00068 173 4XY 0.01898 174 4XZ 0.00713 175 4YZ 0.02005 176 18 H 1S 0.54358 177 2S 0.35266 178 3PX 0.00152 179 3PY 0.00291 180 3PZ 0.00700 181 19 H 1S 0.54358 182 2S 0.35266 183 3PX 0.00152 184 3PY 0.00291 185 3PZ 0.00700 186 20 H 1S 0.54665 187 2S 0.34572 188 3PX 0.00746 189 3PY 0.00103 190 3PZ 0.00225 191 21 H 1S 0.54644 192 2S 0.35570 193 3PX 0.00197 194 3PY 0.00125 195 3PZ 0.00775 196 22 O 1S 1.99233 197 2S 0.89204 198 2PX 0.87719 199 2PY 0.96165 200 2PZ 1.07769 201 3S 1.02927 202 3PX 0.47950 203 3PY 0.56864 204 3PZ 0.63835 205 4XX 0.00577 206 4YY -0.00336 207 4ZZ -0.01138 208 4XY 0.00779 209 4XZ 0.00343 210 4YZ 0.00535 211 23 O 1S 1.99233 212 2S 0.89204 213 2PX 0.87719 214 2PY 0.96165 215 2PZ 1.07769 216 3S 1.02927 217 3PX 0.47950 218 3PY 0.56864 219 3PZ 0.63835 220 4XX 0.00577 221 4YY -0.00336 222 4ZZ -0.01138 223 4XY 0.00779 224 4XZ 0.00343 225 4YZ 0.00535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897300 0.656918 -0.048447 -0.030044 -0.032250 0.359010 2 C 0.656918 4.897300 0.359010 -0.032250 -0.030044 -0.048447 3 C -0.048447 0.359010 5.048920 0.328229 -0.045521 0.006709 4 C -0.030044 -0.032250 0.328229 5.002840 0.353450 -0.045521 5 C -0.032250 -0.030044 -0.045521 0.353450 5.002840 0.328229 6 C 0.359010 -0.048447 0.006709 -0.045521 0.328229 5.048920 7 H 0.006468 -0.036536 0.379796 -0.035505 0.005417 0.000027 8 H -0.045778 0.378765 -0.041205 0.002771 -0.000059 0.005272 9 H 0.378765 -0.045778 0.005272 -0.000059 0.002771 -0.041205 10 H 0.002201 -0.004839 -0.025167 0.375630 -0.030842 0.001554 11 H 0.001049 0.005070 -0.035406 0.369313 -0.032464 0.001110 12 H -0.004839 0.002201 0.001554 -0.030842 0.375630 -0.025167 13 H 0.005070 0.001049 0.001110 -0.032464 0.369313 -0.035406 14 H -0.036536 0.006468 0.000027 0.005417 -0.035505 0.379796 15 C -0.028221 -0.028178 -0.049707 -0.015515 -0.034678 0.340971 16 C -0.028178 -0.028221 0.340971 -0.034678 -0.015515 -0.049707 17 C 0.000881 0.000881 0.000200 -0.000023 -0.000023 0.000200 18 H 0.005932 0.000918 0.002702 0.000629 -0.001054 -0.063470 19 H 0.000918 0.005932 -0.063470 -0.001054 0.000629 0.002702 20 H 0.000355 0.000355 -0.000425 0.000014 0.000014 -0.000425 21 H 0.001415 0.001415 0.002628 -0.000089 -0.000089 0.002628 22 O 0.005529 -0.000904 0.000159 0.000232 0.002762 -0.050365 23 O -0.000904 0.005529 -0.050365 0.002762 0.000232 0.000159 7 8 9 10 11 12 1 C 0.006468 -0.045778 0.378765 0.002201 0.001049 -0.004839 2 C -0.036536 0.378765 -0.045778 -0.004839 0.005070 0.002201 3 C 0.379796 -0.041205 0.005272 -0.025167 -0.035406 0.001554 4 C -0.035505 0.002771 -0.000059 0.375630 0.369313 -0.030842 5 C 0.005417 -0.000059 0.002771 -0.030842 -0.032464 0.375630 6 C 0.000027 0.005272 -0.041205 0.001554 0.001110 -0.025167 7 H 0.639441 -0.006249 -0.000142 -0.003026 -0.002121 -0.000139 8 H -0.006249 0.624987 -0.007262 0.000564 -0.000182 -0.000010 9 H -0.000142 -0.007262 0.624987 -0.000010 0.000019 0.000564 10 H -0.003026 0.000564 -0.000010 0.620853 -0.037594 -0.011500 11 H -0.002121 -0.000182 0.000019 -0.037594 0.641251 0.004505 12 H -0.000139 -0.000010 0.000564 -0.011500 0.004505 0.620853 13 H -0.000165 0.000019 -0.000182 0.004505 -0.010266 -0.037594 14 H 0.000000 -0.000142 -0.006249 -0.000139 -0.000165 -0.003026 15 C 0.005618 0.000113 0.002052 0.000255 0.001464 0.003676 16 C -0.036909 0.002052 0.000113 0.003676 -0.006181 0.000255 17 C -0.000354 -0.000091 -0.000091 0.000002 -0.000009 0.000002 18 H -0.000200 0.000019 -0.000182 0.000021 -0.000434 -0.000221 19 H -0.004412 -0.000182 0.000019 -0.000221 0.006516 0.000021 20 H -0.000004 -0.000003 -0.000003 0.000000 0.000000 0.000000 21 H 0.000095 0.000339 0.000339 0.000001 -0.000003 0.000001 22 O -0.000067 -0.000026 0.000161 0.000002 0.000001 -0.000066 23 O 0.000292 0.000161 -0.000026 -0.000066 0.000072 0.000002 13 14 15 16 17 18 1 C 0.005070 -0.036536 -0.028221 -0.028178 0.000881 0.005932 2 C 0.001049 0.006468 -0.028178 -0.028221 0.000881 0.000918 3 C 0.001110 0.000027 -0.049707 0.340971 0.000200 0.002702 4 C -0.032464 0.005417 -0.015515 -0.034678 -0.000023 0.000629 5 C 0.369313 -0.035505 -0.034678 -0.015515 -0.000023 -0.001054 6 C -0.035406 0.379796 0.340971 -0.049707 0.000200 -0.063470 7 H -0.000165 0.000000 0.005618 -0.036909 -0.000354 -0.000200 8 H 0.000019 -0.000142 0.000113 0.002052 -0.000091 0.000019 9 H -0.000182 -0.006249 0.002052 0.000113 -0.000091 -0.000182 10 H 0.004505 -0.000139 0.000255 0.003676 0.000002 0.000021 11 H -0.010266 -0.000165 0.001464 -0.006181 -0.000009 -0.000434 12 H -0.037594 -0.003026 0.003676 0.000255 0.000002 -0.000221 13 H 0.641251 -0.002121 -0.006181 0.001464 -0.000009 0.006516 14 H -0.002121 0.639441 -0.036909 0.005618 -0.000354 -0.004412 15 C -0.006181 -0.036909 4.845945 0.329724 -0.057663 0.376233 16 C 0.001464 0.005618 0.329724 4.845945 -0.057663 -0.034667 17 C -0.000009 -0.000354 -0.057663 -0.057663 4.519519 0.006045 18 H 0.006516 -0.004412 0.376233 -0.034667 0.006045 0.658281 19 H -0.000434 -0.000200 -0.034667 0.376233 0.006045 -0.006521 20 H 0.000000 -0.000004 0.003091 0.003091 0.374326 0.000239 21 H -0.000003 0.000095 0.001035 0.001035 0.368769 -0.000524 22 O 0.000072 0.000292 0.238322 -0.035063 0.263903 -0.040462 23 O 0.000001 -0.000067 -0.035063 0.238322 0.263903 0.002283 19 20 21 22 23 1 C 0.000918 0.000355 0.001415 0.005529 -0.000904 2 C 0.005932 0.000355 0.001415 -0.000904 0.005529 3 C -0.063470 -0.000425 0.002628 0.000159 -0.050365 4 C -0.001054 0.000014 -0.000089 0.000232 0.002762 5 C 0.000629 0.000014 -0.000089 0.002762 0.000232 6 C 0.002702 -0.000425 0.002628 -0.050365 0.000159 7 H -0.004412 -0.000004 0.000095 -0.000067 0.000292 8 H -0.000182 -0.000003 0.000339 -0.000026 0.000161 9 H 0.000019 -0.000003 0.000339 0.000161 -0.000026 10 H -0.000221 0.000000 0.000001 0.000002 -0.000066 11 H 0.006516 0.000000 -0.000003 0.000001 0.000072 12 H 0.000021 0.000000 0.000001 -0.000066 0.000002 13 H -0.000434 0.000000 -0.000003 0.000072 0.000001 14 H -0.000200 -0.000004 0.000095 0.000292 -0.000067 15 C -0.034667 0.003091 0.001035 0.238322 -0.035063 16 C 0.376233 0.003091 0.001035 -0.035063 0.238322 17 C 0.006045 0.374326 0.368769 0.263903 0.263903 18 H -0.006521 0.000239 -0.000524 -0.040462 0.002283 19 H 0.658281 0.000239 -0.000524 0.002283 -0.040462 20 H 0.000239 0.660504 -0.071396 -0.033436 -0.033436 21 H -0.000524 -0.071396 0.704828 -0.049443 -0.049443 22 O 0.002283 -0.033436 -0.049443 8.269500 -0.049111 23 O -0.040462 -0.033436 -0.049443 -0.049111 8.269500 Mulliken charges: 1 1 C -0.066614 2 C -0.066614 3 C -0.117574 4 C -0.183242 5 C -0.183242 6 C -0.117574 7 H 0.088675 8 H 0.086124 9 H 0.086124 10 H 0.104139 11 H 0.094456 12 H 0.104139 13 H 0.094456 14 H 0.088675 15 C 0.178283 16 C 0.178283 17 C 0.311604 18 H 0.092329 19 H 0.092329 20 H 0.096903 21 H 0.086889 22 O -0.524274 23 O -0.524274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019511 2 C 0.019511 3 C -0.028899 4 C 0.015352 5 C 0.015352 6 C -0.028899 15 C 0.270612 16 C 0.270612 17 C 0.495396 22 O -0.524274 23 O -0.524274 Electronic spatial extent (au): = 1342.6339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6821 Y= 0.0000 Z= 0.0855 Tot= 1.6843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8162 YY= -66.7489 ZZ= -62.2193 XY= 0.0000 XZ= -2.0038 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8881 YY= -1.8208 ZZ= 2.7088 XY= 0.0000 XZ= -2.0038 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2604 YYY= 0.0000 ZZZ= -1.3467 XYY= 6.8255 XXY= 0.0000 XXZ= 3.2520 XZZ= -5.0512 YZZ= 0.0000 YYZ= 1.5597 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.6979 YYYY= -445.9441 ZZZZ= -350.4345 XXXY= 0.0000 XXXZ= -5.8970 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.2560 ZZZY= 0.0000 XXYY= -250.0867 XXZZ= -222.9238 YYZZ= -128.8365 XXYZ= 0.0000 YYXZ= 0.7191 ZZXY= 0.0000 N-N= 6.749903155882D+02 E-N=-2.515275409745D+03 KE= 4.960501313402D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148460 29.025954 2 O -19.148455 29.025957 3 O -10.271181 15.889132 4 O -10.238013 15.887190 5 O -10.237827 15.895346 6 O -10.192472 15.895730 7 O -10.192443 15.885955 8 O -10.189124 15.883604 9 O -10.188944 15.890436 10 O -10.182363 15.875606 11 O -10.181512 15.889354 12 O -1.079159 2.273374 13 O -0.988753 2.736324 14 O -0.863617 1.367399 15 O -0.752036 1.615397 16 O -0.751045 1.503975 17 O -0.742401 1.494006 18 O -0.639389 1.700074 19 O -0.613697 1.657330 20 O -0.594217 1.498709 21 O -0.592626 1.389809 22 O -0.528132 1.003826 23 O -0.498793 1.576588 24 O -0.496823 1.187620 25 O -0.482615 1.451772 26 O -0.463039 1.150588 27 O -0.437555 1.467343 28 O -0.424972 1.182047 29 O -0.409590 1.245757 30 O -0.399639 1.353212 31 O -0.392358 1.551066 32 O -0.380124 1.273288 33 O -0.377318 1.416241 34 O -0.348844 1.567838 35 O -0.344635 1.575039 36 O -0.325668 2.226885 37 O -0.308801 1.462153 38 O -0.302076 1.577103 39 O -0.262403 1.603618 40 O -0.257682 2.133930 41 O -0.232309 1.738495 42 V 0.016527 1.383441 43 V 0.076176 0.907624 44 V 0.097255 1.293477 45 V 0.116802 0.925089 46 V 0.125980 1.675602 47 V 0.139292 1.039909 48 V 0.145166 1.231476 49 V 0.145347 1.295884 50 V 0.161635 1.279578 51 V 0.163196 1.447602 52 V 0.164791 1.447682 53 V 0.183859 1.230329 54 V 0.185320 1.253837 55 V 0.194989 1.326899 56 V 0.205798 1.747413 57 V 0.210999 1.603504 58 V 0.223449 1.663484 59 V 0.228137 1.347922 60 V 0.237427 2.260194 61 V 0.239508 1.334537 62 V 0.256066 1.659523 63 V 0.282508 1.896323 64 V 0.315338 2.137630 65 V 0.343483 1.936339 66 V 0.409909 1.781663 67 V 0.412523 2.589334 68 V 0.476686 1.580075 69 V 0.504519 2.094530 70 V 0.523554 1.906808 71 V 0.530288 1.887657 72 V 0.539289 2.601265 73 V 0.555772 2.120436 74 V 0.559559 2.312440 75 V 0.580719 1.857309 76 V 0.593759 2.439911 77 V 0.602874 2.251776 78 V 0.613691 2.506750 79 V 0.633730 2.056633 80 V 0.637194 2.724105 81 V 0.651466 2.559673 82 V 0.678095 2.272748 83 V 0.683724 2.597612 84 V 0.697004 2.278357 85 V 0.722380 2.105778 86 V 0.744564 2.243267 87 V 0.789347 2.405621 88 V 0.791569 2.454351 89 V 0.805053 2.666083 90 V 0.806397 2.345707 91 V 0.819503 2.417986 92 V 0.829794 2.637931 93 V 0.835366 2.547129 94 V 0.839684 2.461309 95 V 0.843067 2.259481 96 V 0.852307 2.575976 97 V 0.871303 2.305373 98 V 0.877848 2.768725 99 V 0.881969 2.488904 100 V 0.905564 2.446685 101 V 0.917042 2.644066 102 V 0.930421 2.606919 103 V 0.939228 2.626299 104 V 0.952775 2.451287 105 V 0.957990 2.500122 106 V 0.998020 2.575017 107 V 1.043938 2.709076 108 V 1.074493 2.471577 109 V 1.099022 2.572446 110 V 1.125123 2.524768 111 V 1.159472 2.436589 112 V 1.185706 2.792690 113 V 1.203579 2.245038 114 V 1.244530 2.387490 115 V 1.251812 2.333485 116 V 1.287082 2.625735 117 V 1.366544 2.958410 118 V 1.375211 2.792620 119 V 1.430063 2.564074 120 V 1.452842 2.569411 121 V 1.464866 2.585768 122 V 1.521695 2.630794 123 V 1.521803 2.700489 124 V 1.612629 2.793452 125 V 1.618967 2.680486 126 V 1.631509 2.809928 127 V 1.637501 2.771884 128 V 1.643480 2.872804 129 V 1.682913 2.962834 130 V 1.706789 2.875905 131 V 1.714459 3.034878 132 V 1.747446 2.993462 133 V 1.769928 2.839291 134 V 1.776540 2.944780 135 V 1.790406 3.058720 136 V 1.835815 3.312800 137 V 1.866219 3.019360 138 V 1.879773 3.315459 139 V 1.896072 3.222882 140 V 1.899372 3.310301 141 V 1.923935 3.144897 142 V 1.955617 3.317844 143 V 1.961054 3.253631 144 V 1.962128 3.309837 145 V 1.971989 3.465746 146 V 1.973621 3.569045 147 V 2.004230 3.209467 148 V 2.017619 3.475252 149 V 2.043429 3.286261 150 V 2.047134 3.384376 151 V 2.066560 3.158041 152 V 2.094302 3.422200 153 V 2.117203 3.600598 154 V 2.120141 3.306072 155 V 2.174602 3.710322 156 V 2.192350 3.355042 157 V 2.217092 3.471534 158 V 2.231064 3.394149 159 V 2.240297 3.450872 160 V 2.275061 3.328807 161 V 2.293152 3.621027 162 V 2.319924 3.648616 163 V 2.344698 3.698981 164 V 2.355025 3.551857 165 V 2.357179 3.610103 166 V 2.375384 3.496992 167 V 2.404500 3.683796 168 V 2.412247 3.357929 169 V 2.445280 3.494380 170 V 2.448561 3.516426 171 V 2.475135 3.367544 172 V 2.488344 3.562710 173 V 2.489363 3.873833 174 V 2.529825 3.741502 175 V 2.552948 3.774916 176 V 2.553055 3.683513 177 V 2.580230 3.602513 178 V 2.597986 3.943638 179 V 2.603829 3.780955 180 V 2.624177 3.930335 181 V 2.634955 3.875414 182 V 2.645375 3.975202 183 V 2.669315 4.020292 184 V 2.714433 3.991796 185 V 2.729691 3.929683 186 V 2.736376 3.866563 187 V 2.763491 4.052175 188 V 2.775941 4.141077 189 V 2.780166 3.890147 190 V 2.791678 3.922613 191 V 2.805268 4.134718 192 V 2.837397 4.107910 193 V 2.837917 4.131483 194 V 2.898460 4.249141 195 V 2.919753 4.536727 196 V 2.926118 4.346360 197 V 2.942712 4.219236 198 V 2.968510 4.238190 199 V 3.018129 4.224397 200 V 3.025783 4.362875 201 V 3.099634 4.734528 202 V 3.237808 5.118350 203 V 3.241972 4.987038 204 V 3.267859 5.029870 205 V 3.280659 5.025388 206 V 3.324147 4.967591 207 V 3.365855 5.089971 208 V 3.407501 5.395709 209 V 3.420867 5.010977 210 V 3.435901 5.307438 211 V 3.438047 5.144082 212 V 3.462981 5.157245 213 V 3.548639 5.184196 214 V 3.683167 5.671591 215 V 4.069795 10.861910 216 V 4.308534 10.761976 217 V 4.320634 9.859233 218 V 4.404173 10.045489 219 V 4.462278 10.167816 220 V 4.562984 10.509538 221 V 4.616523 9.941086 222 V 4.711343 10.563146 223 V 4.787243 10.679872 224 V 4.852535 11.057116 225 V 5.182433 12.039054 Total kinetic energy from orbitals= 4.960501313402D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|AD5215|2 9-Nov-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine gfprint pop=full||Title Card Required||0,1|C,-0.67351930 33,-0.6676882553,1.4824879084|C,-0.674217848,0.6708669228,1.4807338819 |C,-0.774491503,1.2940809076,0.1080506176|C,-2.0773924176,0.775972245, -0.5690629413|C,-2.0765809801,-0.7796295944,-0.5670239956|C,-0.7731407 201,-1.2946019209,0.1114428079|H,-0.7562755717,2.3867044455,0.14072904 86|H,-0.6085723252,1.2793712527,2.3776683172|H,-0.6072399578,-1.273770 9758,2.3810139351|H,-2.9438681132,1.1677511031,-0.0296415292|H,-2.1384 341227,1.1647115699,-1.5925989959|H,-2.942647694,-1.1708967503,-0.0265 753536|H,-2.1372166666,-1.171114202,-1.5895373231|H,-0.753784572,-2.38 71164569,0.1469846118|C,0.3980231747,-0.777660805,-0.7611680031|C,0.39 72127377,0.7760771293,-0.763203614|C,2.3004405638,0.0015750137,0.28693 14399|H,0.3047303054,-1.1887138472,-1.7738522987|H,0.3034931752,1.1843 776721,-1.7769614647|H,3.3624269406,0.0017693261,0.0122346932|H,2.1944 501918,0.0029537708,1.381839392|O,1.6847566695,-1.1432767556,-0.269545 0707|O,1.6835630365,1.1443221932,-0.2725410636||Version=EM64W-G09RevD. 01|State=1-A|HF=-500.602493|RMSD=3.103e-009|RMSF=2.487e-005|Dipole=-0. 6618157,-0.0003015,0.0334374|Quadrupole=-0.661137,-1.3536914,2.0148284 ,0.0023119,1.4889941,0.0051881|PG=C01 [X(C9H12O2)]||@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 12 minutes 12.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 14:22:14 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_product_blyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6735193033,-0.6676882553,1.4824879084 C,0,-0.674217848,0.6708669228,1.4807338819 C,0,-0.774491503,1.2940809076,0.1080506176 C,0,-2.0773924176,0.775972245,-0.5690629413 C,0,-2.0765809801,-0.7796295944,-0.5670239956 C,0,-0.7731407201,-1.2946019209,0.1114428079 H,0,-0.7562755717,2.3867044455,0.1407290486 H,0,-0.6085723252,1.2793712527,2.3776683172 H,0,-0.6072399578,-1.2737709758,2.3810139351 H,0,-2.9438681132,1.1677511031,-0.0296415292 H,0,-2.1384341227,1.1647115699,-1.5925989959 H,0,-2.942647694,-1.1708967503,-0.0265753536 H,0,-2.1372166666,-1.171114202,-1.5895373231 H,0,-0.753784572,-2.3871164569,0.1469846118 C,0,0.3980231747,-0.777660805,-0.7611680031 C,0,0.3972127377,0.7760771293,-0.763203614 C,0,2.3004405638,0.0015750137,0.2869314399 H,0,0.3047303054,-1.1887138472,-1.7738522987 H,0,0.3034931752,1.1843776721,-1.7769614647 H,0,3.3624269406,0.0017693261,0.0122346932 H,0,2.1944501918,0.0029537708,1.381839392 O,0,1.6847566695,-1.1432767556,-0.2695450707 O,0,1.6835630365,1.1443221932,-0.2725410636 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3386 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5109 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5109 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5571 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5556 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0966 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5571 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0966 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.5493 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5537 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0969 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4251 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0969 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.4251 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0969 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.1 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.414 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.414 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4383 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 124.0059 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 121.5558 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4383 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.0059 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.5558 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.2626 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 112.5807 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.8333 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 111.069 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 106.083 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 109.7771 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.3744 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.2309 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 109.5433 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9848 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.8398 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 106.821 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.3744 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 110.9848 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.8398 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 109.2309 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.5433 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 106.821 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.2626 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 112.5807 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 108.8333 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 111.069 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 106.083 calculate D2E/DX2 analytically ! ! A30 A(14,6,15) 109.7771 calculate D2E/DX2 analytically ! ! A31 A(6,15,16) 109.5121 calculate D2E/DX2 analytically ! ! A32 A(6,15,18) 109.3087 calculate D2E/DX2 analytically ! ! A33 A(6,15,22) 113.7422 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 111.9307 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 104.9199 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 107.4053 calculate D2E/DX2 analytically ! ! A37 A(3,16,15) 109.5121 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 109.3087 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 113.7422 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 111.9307 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 104.9199 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.4053 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 110.0316 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 108.8526 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 108.8526 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 110.5347 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 110.5347 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 107.9785 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.734 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 108.734 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9646 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 179.9646 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.7462 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 179.0772 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) 57.1376 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) 122.2883 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,14) -0.8884 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,15) -122.8279 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.7462 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -179.0772 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -57.1376 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -122.2883 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 0.8884 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 122.8279 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7004 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 66.9493 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) -176.368 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -178.7872 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -57.1375 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,11) 59.5452 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 61.9745 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -176.3758 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,11) -59.6931 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) 54.2245 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 177.1817 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -62.7938 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) -62.0661 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 60.8911 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -179.0843 calculate D2E/DX2 analytically ! ! D32 D(7,3,16,15) 177.8509 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,19) -59.1919 calculate D2E/DX2 analytically ! ! D34 D(7,3,16,23) 60.8327 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,12) 120.5859 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.8828 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.586 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,12) -0.0001 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 118.5313 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) 120.8827 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,12) -118.5314 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,13) -0.0001 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7004 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,14) 178.7872 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,15) -61.9745 calculate D2E/DX2 analytically ! ! D47 D(12,5,6,1) -66.9492 calculate D2E/DX2 analytically ! ! D48 D(12,5,6,14) 57.1376 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,15) 176.3759 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 176.3681 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,14) -59.5451 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,15) 59.6932 calculate D2E/DX2 analytically ! ! D53 D(1,6,15,16) -54.2244 calculate D2E/DX2 analytically ! ! D54 D(1,6,15,18) -177.1816 calculate D2E/DX2 analytically ! ! D55 D(1,6,15,22) 62.7938 calculate D2E/DX2 analytically ! ! D56 D(5,6,15,16) 62.0661 calculate D2E/DX2 analytically ! ! D57 D(5,6,15,18) -60.8911 calculate D2E/DX2 analytically ! ! D58 D(5,6,15,22) 179.0843 calculate D2E/DX2 analytically ! ! D59 D(14,6,15,16) -177.8509 calculate D2E/DX2 analytically ! ! D60 D(14,6,15,18) 59.1919 calculate D2E/DX2 analytically ! ! D61 D(14,6,15,22) -60.8326 calculate D2E/DX2 analytically ! ! D62 D(6,15,16,3) 0.0 calculate D2E/DX2 analytically ! ! D63 D(6,15,16,19) -121.3888 calculate D2E/DX2 analytically ! ! D64 D(6,15,16,23) 122.444 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,3) 121.3887 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.0 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -116.1673 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,3) -122.444 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 116.1672 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) 0.0 calculate D2E/DX2 analytically ! ! D71 D(6,15,22,17) -106.6465 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 13.0112 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 132.2592 calculate D2E/DX2 analytically ! ! D74 D(3,16,23,17) 106.6465 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -13.0111 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -132.2591 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -139.7374 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 99.3041 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -21.7171 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 139.7374 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -99.3042 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 21.7171 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673519 -0.667688 1.482488 2 6 0 -0.674218 0.670867 1.480734 3 6 0 -0.774492 1.294081 0.108051 4 6 0 -2.077392 0.775972 -0.569063 5 6 0 -2.076581 -0.779630 -0.567024 6 6 0 -0.773141 -1.294602 0.111443 7 1 0 -0.756276 2.386704 0.140729 8 1 0 -0.608572 1.279371 2.377668 9 1 0 -0.607240 -1.273771 2.381014 10 1 0 -2.943868 1.167751 -0.029642 11 1 0 -2.138434 1.164712 -1.592599 12 1 0 -2.942648 -1.170897 -0.026575 13 1 0 -2.137217 -1.171114 -1.589537 14 1 0 -0.753785 -2.387116 0.146985 15 6 0 0.398023 -0.777661 -0.761168 16 6 0 0.397213 0.776077 -0.763204 17 6 0 2.300441 0.001575 0.286931 18 1 0 0.304730 -1.188714 -1.773852 19 1 0 0.303493 1.184378 -1.776961 20 1 0 3.362427 0.001769 0.012235 21 1 0 2.194450 0.002954 1.381839 22 8 0 1.684757 -1.143277 -0.269545 23 8 0 1.683563 1.144322 -0.272541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338557 0.000000 3 C 2.397459 1.510864 0.000000 4 C 2.874696 2.486285 1.557071 0.000000 5 C 2.486285 2.874696 2.539968 1.555603 0.000000 6 C 1.510864 2.397459 2.588685 2.539968 1.557071 7 H 3.337137 2.178634 1.093264 2.200821 3.502826 8 H 2.143970 1.085854 2.275722 3.330776 3.881462 9 H 1.085854 2.143970 3.433395 3.881462 3.330776 10 H 3.287835 2.771180 2.177410 1.093273 2.198467 11 H 3.867793 3.439940 2.183869 1.096572 2.199112 12 H 2.771179 3.287833 3.285596 2.198467 1.093273 13 H 3.439940 3.867793 3.288771 2.199112 1.096572 14 H 2.178634 3.337137 3.681461 3.502826 2.200821 15 C 2.488833 2.876466 2.534254 2.928884 2.482209 16 C 2.876466 2.488833 1.549291 2.482209 2.928885 17 C 3.274402 3.274402 3.340326 4.527454 4.527454 18 H 3.439795 3.874108 3.297051 3.314516 2.700820 19 H 3.874108 3.439795 2.174248 2.700820 3.314517 20 H 4.347261 4.347262 4.335129 5.525299 5.525299 21 H 2.947056 2.947057 3.479104 4.759434 4.759434 22 O 2.976117 3.452442 3.482986 4.234028 3.790566 23 O 3.452441 2.976116 2.491849 3.790566 4.234028 6 7 8 9 10 6 C 0.000000 7 H 3.681461 0.000000 8 H 3.433395 2.500380 0.000000 9 H 2.275722 4.294202 2.553145 0.000000 10 H 3.285597 2.510067 3.355772 4.151159 0.000000 11 H 3.288770 2.531414 4.256365 4.907174 1.758286 12 H 2.177410 4.179084 4.151158 3.355771 2.338650 13 H 2.183869 4.190333 4.907174 4.256365 2.924765 14 H 1.093264 4.773826 4.294202 2.500380 4.179084 15 C 1.549291 3.486980 3.885474 3.336163 3.935479 16 C 2.534254 2.177556 3.336163 3.885474 3.443014 17 C 3.340325 3.879914 3.803459 3.803458 5.381725 18 H 2.174248 4.192251 4.915352 4.254625 4.375910 19 H 3.297052 2.499247 4.254625 4.915352 3.687649 20 H 4.335129 4.761107 4.795454 4.795453 6.413316 21 H 3.479102 3.991166 3.236951 3.236950 5.454479 22 O 2.491849 4.311349 4.258676 3.506528 5.179051 23 O 3.482985 2.768956 3.506527 4.258674 4.633861 11 12 13 14 15 11 H 0.000000 12 H 2.924766 0.000000 13 H 2.335828 1.758286 0.000000 14 H 4.190333 2.510067 2.531413 0.000000 15 C 3.301167 3.443014 2.696005 2.177556 0.000000 16 C 2.696004 3.935479 3.301169 3.486980 1.553739 17 C 4.958743 5.381724 4.958743 3.879913 2.307577 18 H 3.397134 3.687649 2.448956 2.499247 1.096904 19 H 2.448956 4.375911 3.397136 4.192252 2.211417 20 H 5.846999 6.413316 5.847000 4.761106 3.161226 21 H 5.382458 5.454478 5.382458 3.991164 2.903272 22 O 4.657689 4.633861 4.043592 2.768956 1.425150 23 O 4.043591 5.179050 4.657691 4.311348 2.363342 16 17 18 19 20 16 C 0.000000 17 C 2.307577 0.000000 18 H 2.211417 3.105878 0.000000 19 H 1.096904 3.105877 2.373094 0.000000 20 H 3.161226 1.096938 3.735889 3.735888 0.000000 21 H 2.903273 1.100027 3.866459 3.866459 1.799997 22 O 2.363342 1.414008 2.041930 3.098091 2.050636 23 O 1.425150 1.414008 3.098092 2.041930 2.050636 21 22 23 21 H 0.000000 22 O 2.073814 0.000000 23 O 2.073813 2.287601 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630763 0.669277 1.479731 2 6 0 0.630764 -0.669279 1.479730 3 6 0 0.731121 -1.294343 0.107894 4 6 0 2.034494 -0.777801 -0.569508 5 6 0 2.034494 0.777802 -0.569507 6 6 0 0.731121 1.294343 0.107895 7 1 0 0.712325 -2.386913 0.141998 8 1 0 0.564533 -1.276574 2.377441 9 1 0 0.564533 1.276571 2.377442 10 1 0 2.900604 -1.169325 -0.029316 11 1 0 2.095638 -1.167913 -1.592516 12 1 0 2.900604 1.169325 -0.029313 13 1 0 2.095639 1.167916 -1.592514 14 1 0 0.712324 2.386913 0.142001 15 6 0 -0.440053 0.776870 -0.764387 16 6 0 -0.440053 -0.776870 -0.764388 17 6 0 -2.343189 0.000000 0.284163 18 1 0 -0.346244 1.186547 -1.777581 19 1 0 -0.346244 -1.186546 -1.777582 20 1 0 -3.405093 0.000000 0.009150 21 1 0 -2.237526 0.000000 1.379104 22 8 0 -1.726742 1.143801 -0.273628 23 8 0 -1.726741 -1.143801 -0.273628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410138 1.1626803 1.0597015 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.191969993320 1.264751024654 2.796285477961 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.191969993320 1.264751024654 2.796285477961 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.191969993320 1.264751024654 2.796285477961 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.191969993320 1.264751024654 2.796285477961 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.191970698903 -1.264754191823 2.796284096534 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.191970698903 -1.264754191823 2.796284096534 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.191970698903 -1.264754191823 2.796284096534 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.191970698903 -1.264754191823 2.796284096534 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.381618731930 -2.445953329772 0.203890021338 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.381618731930 -2.445953329772 0.203890021338 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.381618731930 -2.445953329772 0.203890021338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.381618731930 -2.445953329772 0.203890021338 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.844636582531 -1.469831050750 -1.076214864398 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.844636582531 -1.469831050750 -1.076214864398 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.844636582531 -1.469831050750 -1.076214864398 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.844636582531 -1.469831050750 -1.076214864398 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.844636473135 1.469833322570 -1.076212306386 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.844636473135 1.469833322570 -1.076212306386 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.844636473135 1.469833322570 -1.076212306386 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.844636473135 1.469833322570 -1.076212306386 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.381617668532 2.445953126950 0.203892715280 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.381617668532 2.445953126950 0.203892715280 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.381617668532 2.445953126950 0.203892715280 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.381617668532 2.445953126950 0.203892715280 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.346099458192 -4.510611689165 0.268337152045 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.346099458192 -4.510611689165 0.268337152045 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 1.346099458192 -4.510611689165 0.268337152045 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 1.066813310975 -2.412374751920 4.492711969722 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 1.066813310975 -2.412374751920 4.492711969722 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 1.066813310975 -2.412374751920 4.492711969722 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 1.066812016802 2.412369637513 4.492714626087 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 1.066812016802 2.412369637513 4.492714626087 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 1.066812016802 2.412369637513 4.492714626087 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 5.481347818736 -2.209703909000 -0.055398321340 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 5.481347818736 -2.209703909000 -0.055398321340 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 5.481347818736 -2.209703909000 -0.055398321340 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 3.960181642752 -2.207034844727 -3.009419385273 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 3.960181642752 -2.207034844727 -3.009419385273 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 3.960181642752 -2.207034844727 -3.009419385273 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 5.481346657849 2.209704455374 -0.055392808911 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 5.481346657849 2.209704455374 -0.055392808911 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 5.481346657849 2.209704455374 -0.055392808911 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 3.960183300071 2.207040549814 -3.009415395636 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 3.960183300071 2.207040549814 -3.009415395636 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 3.960183300071 2.207040549814 -3.009415395636 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 1.346097487617 4.510611397199 0.268342090806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 1.346097487617 4.510611397199 0.268342090806 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 1.346097487617 4.510611397199 0.268342090806 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -0.831579427960 1.468071402937 -1.444482926265 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 132 - 135 -0.831579427960 1.468071402937 -1.444482926265 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 136 - 139 -0.831579427960 1.468071402937 -1.444482926265 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -0.831579427960 1.468071402937 -1.444482926265 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 -0.831579372455 -1.468070694470 -1.444483796116 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 54 SP 3 bf 147 - 150 -0.831579372455 -1.468070694470 -1.444483796116 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 55 SP 1 bf 151 - 154 -0.831579372455 -1.468070694470 -1.444483796116 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 -0.831579372455 -1.468070694470 -1.444483796116 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 -4.427985524699 0.000000000000 0.536990918308 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 58 SP 3 bf 162 - 165 -4.427985524699 0.000000000000 0.536990918308 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 59 SP 1 bf 166 - 169 -4.427985524699 0.000000000000 0.536990918308 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 -4.427985524699 0.000000000000 0.536990918308 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 -0.654305713508 2.242249716127 -3.359141851077 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 -0.654305713508 2.242249716127 -3.359141851077 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 -0.654305713508 2.242249716127 -3.359141851077 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 -0.654306924284 -2.242247801982 -3.359143347903 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 -0.654306924284 -2.242247801982 -3.359143347903 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 -0.654306924284 -2.242247801982 -3.359143347903 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 -6.434694061802 -0.000000388494 0.017290796165 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 -6.434694061802 -0.000000388494 0.017290796165 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 -6.434694061802 -0.000000388494 0.017290796165 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 70 S 3 bf 191 - 191 -4.228310764601 0.000000216890 2.606128461515 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 71 S 1 bf 192 - 192 -4.228310764601 0.000000216890 2.606128461515 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 72 P 1 bf 193 - 195 -4.228310764601 0.000000216890 2.606128461515 0.1100000000D+01 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 -3.263069126524 2.161469890767 -0.517082252868 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 74 SP 3 bf 197 - 200 -3.263069126524 2.161469890767 -0.517082252868 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 75 SP 1 bf 201 - 204 -3.263069126524 2.161469890767 -0.517082252868 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 -3.263069126524 2.161469890767 -0.517082252868 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 -3.263068269504 -2.161469920342 -0.517081497598 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 78 SP 3 bf 212 - 215 -3.263068269504 -2.161469920342 -0.517081497598 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 79 SP 1 bf 216 - 219 -3.263068269504 -2.161469920342 -0.517081497598 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 -3.263068269504 -2.161469920342 -0.517081497598 0.8000000000D+00 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9903155882 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_product_blyp.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=329173426. 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) = -500.602493014 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.58D+01 3.69D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.59D+01 8.97D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-01 6.46D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.75D-04 2.92D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.46D-07 1.09D-04. 50 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.98D-10 2.45D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.94D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 4.77D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 88.79 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14846 -10.27118 -10.23801 -10.23783 Alpha occ. eigenvalues -- -10.19247 -10.19244 -10.18912 -10.18894 -10.18236 Alpha occ. eigenvalues -- -10.18151 -1.07916 -0.98875 -0.86362 -0.75204 Alpha occ. eigenvalues -- -0.75105 -0.74240 -0.63939 -0.61370 -0.59422 Alpha occ. eigenvalues -- -0.59263 -0.52813 -0.49879 -0.49682 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43755 -0.42497 -0.40959 -0.39964 Alpha occ. eigenvalues -- -0.39236 -0.38012 -0.37732 -0.34884 -0.34463 Alpha occ. eigenvalues -- -0.32567 -0.30880 -0.30208 -0.26240 -0.25768 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01653 0.07618 0.09726 0.11680 0.12598 Alpha virt. eigenvalues -- 0.13929 0.14517 0.14535 0.16163 0.16320 Alpha virt. eigenvalues -- 0.16479 0.18386 0.18532 0.19499 0.20580 Alpha virt. eigenvalues -- 0.21100 0.22345 0.22814 0.23743 0.23951 Alpha virt. eigenvalues -- 0.25607 0.28251 0.31534 0.34348 0.40991 Alpha virt. eigenvalues -- 0.41252 0.47669 0.50452 0.52355 0.53029 Alpha virt. eigenvalues -- 0.53929 0.55577 0.55956 0.58072 0.59376 Alpha virt. eigenvalues -- 0.60287 0.61369 0.63373 0.63719 0.65147 Alpha virt. eigenvalues -- 0.67809 0.68372 0.69700 0.72238 0.74456 Alpha virt. eigenvalues -- 0.78935 0.79157 0.80505 0.80640 0.81950 Alpha virt. eigenvalues -- 0.82979 0.83537 0.83968 0.84307 0.85231 Alpha virt. eigenvalues -- 0.87130 0.87785 0.88197 0.90556 0.91704 Alpha virt. eigenvalues -- 0.93042 0.93923 0.95278 0.95799 0.99802 Alpha virt. eigenvalues -- 1.04394 1.07449 1.09902 1.12512 1.15947 Alpha virt. eigenvalues -- 1.18571 1.20358 1.24453 1.25181 1.28708 Alpha virt. eigenvalues -- 1.36654 1.37521 1.43006 1.45284 1.46487 Alpha virt. eigenvalues -- 1.52170 1.52180 1.61263 1.61897 1.63151 Alpha virt. eigenvalues -- 1.63750 1.64348 1.68291 1.70679 1.71446 Alpha virt. eigenvalues -- 1.74745 1.76993 1.77654 1.79041 1.83582 Alpha virt. eigenvalues -- 1.86622 1.87977 1.89607 1.89937 1.92394 Alpha virt. eigenvalues -- 1.95562 1.96105 1.96213 1.97199 1.97362 Alpha virt. eigenvalues -- 2.00423 2.01762 2.04343 2.04713 2.06656 Alpha virt. eigenvalues -- 2.09430 2.11720 2.12014 2.17460 2.19235 Alpha virt. eigenvalues -- 2.21709 2.23106 2.24030 2.27506 2.29315 Alpha virt. eigenvalues -- 2.31992 2.34470 2.35503 2.35718 2.37538 Alpha virt. eigenvalues -- 2.40450 2.41225 2.44528 2.44856 2.47514 Alpha virt. eigenvalues -- 2.48834 2.48936 2.52983 2.55295 2.55305 Alpha virt. eigenvalues -- 2.58023 2.59799 2.60383 2.62418 2.63495 Alpha virt. eigenvalues -- 2.64537 2.66931 2.71443 2.72969 2.73638 Alpha virt. eigenvalues -- 2.76349 2.77594 2.78017 2.79168 2.80527 Alpha virt. eigenvalues -- 2.83740 2.83792 2.89846 2.91975 2.92612 Alpha virt. eigenvalues -- 2.94271 2.96851 3.01813 3.02578 3.09963 Alpha virt. eigenvalues -- 3.23781 3.24197 3.26786 3.28066 3.32415 Alpha virt. eigenvalues -- 3.36586 3.40750 3.42087 3.43590 3.43805 Alpha virt. eigenvalues -- 3.46298 3.54864 3.68317 4.06980 4.30853 Alpha virt. eigenvalues -- 4.32063 4.40417 4.46228 4.56298 4.61652 Alpha virt. eigenvalues -- 4.71134 4.78724 4.85253 5.18243 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14846 -19.14846 -10.27118 -10.23801 -10.23783 1 1 C 1S 0.00001 -0.00001 -0.00006 -0.00013 0.00021 2 2S 0.00000 -0.00007 -0.00011 -0.00028 0.00058 3 2PX -0.00003 -0.00002 0.00007 0.00001 0.00003 4 2PY 0.00001 0.00004 0.00003 0.00005 0.00007 5 2PZ -0.00002 0.00000 0.00000 0.00015 -0.00023 6 3S -0.00001 0.00028 0.00100 -0.00006 -0.00301 7 3PX 0.00002 -0.00004 -0.00006 0.00002 0.00009 8 3PY -0.00001 -0.00005 0.00015 -0.00044 0.00226 9 3PZ -0.00003 -0.00021 -0.00047 -0.00043 0.00100 10 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00017 11 4YY 0.00003 0.00000 -0.00004 -0.00010 0.00023 12 4ZZ 0.00003 -0.00001 -0.00002 -0.00011 0.00016 13 4XY -0.00002 -0.00001 -0.00001 0.00007 -0.00009 14 4XZ 0.00001 0.00002 -0.00001 0.00009 -0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00005 -0.00005 16 2 C 1S -0.00001 -0.00001 -0.00006 -0.00013 -0.00021 17 2S 0.00000 -0.00007 -0.00011 -0.00028 -0.00058 18 2PX 0.00003 -0.00002 0.00007 0.00001 -0.00003 19 2PY 0.00000 -0.00004 -0.00003 -0.00005 0.00007 20 2PZ 0.00002 0.00000 0.00000 0.00015 0.00023 21 3S 0.00001 0.00028 0.00100 -0.00006 0.00301 22 3PX -0.00002 -0.00004 -0.00006 0.00002 -0.00009 23 3PY 0.00000 0.00005 -0.00015 0.00044 0.00226 24 3PZ 0.00003 -0.00021 -0.00047 -0.00043 -0.00100 25 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00017 26 4YY -0.00003 0.00000 -0.00004 -0.00010 -0.00023 27 4ZZ -0.00003 -0.00001 -0.00002 -0.00011 -0.00016 28 4XY -0.00002 0.00001 0.00001 -0.00007 -0.00009 29 4XZ -0.00001 0.00002 -0.00001 0.00009 0.00011 30 4YZ 0.00000 0.00001 0.00002 0.00005 -0.00005 31 3 C 1S -0.00001 0.00001 0.00004 0.00136 0.00135 32 2S -0.00006 0.00005 0.00018 -0.00023 -0.00042 33 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00021 34 2PY -0.00002 0.00001 0.00002 -0.00003 -0.00001 35 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00030 36 3S -0.00006 0.00000 -0.00116 0.00338 0.00576 37 3PX -0.00024 0.00035 0.00023 -0.00188 -0.00280 38 3PY 0.00009 -0.00017 -0.00071 0.00054 0.00158 39 3PZ 0.00006 -0.00030 -0.00058 -0.00045 -0.00002 40 4XX -0.00003 0.00000 0.00000 -0.00022 -0.00014 41 4YY -0.00004 0.00002 0.00003 -0.00015 -0.00022 42 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00025 43 4XY -0.00001 0.00002 0.00003 -0.00002 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ 0.00000 0.00000 -0.00002 0.00002 0.00001 46 4 C 1S -0.00003 0.00002 -0.00002 -0.00008 -0.00010 47 2S -0.00013 0.00010 -0.00006 -0.00017 -0.00026 48 2PX 0.00003 -0.00002 0.00001 0.00009 0.00014 49 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00005 50 2PZ 0.00002 -0.00001 0.00004 0.00007 0.00003 51 3S 0.00074 -0.00052 0.00015 0.00054 0.00089 52 3PX -0.00051 0.00028 -0.00028 -0.00048 -0.00119 53 3PY 0.00013 0.00008 0.00017 -0.00011 -0.00029 54 3PZ -0.00012 0.00001 -0.00002 -0.00044 -0.00091 55 4XX -0.00003 0.00002 0.00001 0.00000 -0.00002 56 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 57 4ZZ -0.00004 0.00005 -0.00001 -0.00006 -0.00011 58 4XY 0.00000 -0.00002 -0.00001 0.00004 -0.00002 59 4XZ -0.00001 0.00001 -0.00003 0.00003 0.00004 60 4YZ 0.00000 0.00000 0.00002 -0.00001 -0.00004 61 5 C 1S 0.00003 0.00002 -0.00002 -0.00008 0.00010 62 2S 0.00013 0.00010 -0.00006 -0.00017 0.00026 63 2PX -0.00003 -0.00002 0.00001 0.00009 -0.00014 64 2PY 0.00001 -0.00002 0.00003 0.00002 0.00005 65 2PZ -0.00002 -0.00001 0.00004 0.00007 -0.00003 66 3S -0.00074 -0.00051 0.00015 0.00054 -0.00089 67 3PX 0.00051 0.00028 -0.00028 -0.00048 0.00119 68 3PY 0.00013 -0.00008 -0.00017 0.00011 -0.00029 69 3PZ 0.00012 0.00001 -0.00002 -0.00044 0.00091 70 4XX 0.00003 0.00002 0.00001 0.00000 0.00002 71 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 72 4ZZ 0.00004 0.00005 -0.00001 -0.00006 0.00011 73 4XY 0.00000 0.00002 0.00001 -0.00004 -0.00002 74 4XZ 0.00001 0.00001 -0.00003 0.00003 -0.00004 75 4YZ 0.00000 0.00000 -0.00002 0.00001 -0.00004 76 6 C 1S 0.00001 0.00001 0.00004 0.00136 -0.00135 77 2S 0.00006 0.00005 0.00018 -0.00023 0.00042 78 2PX -0.00004 -0.00005 0.00002 0.00008 0.00021 79 2PY -0.00002 -0.00001 -0.00002 0.00003 -0.00001 80 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00030 81 3S 0.00006 0.00000 -0.00116 0.00338 -0.00576 82 3PX 0.00024 0.00034 0.00023 -0.00188 0.00280 83 3PY 0.00009 0.00017 0.00071 -0.00054 0.00158 84 3PZ -0.00006 -0.00030 -0.00058 -0.00045 0.00002 85 4XX 0.00003 0.00000 0.00000 -0.00022 0.00014 86 4YY 0.00004 0.00002 0.00003 -0.00015 0.00022 87 4ZZ 0.00001 0.00002 0.00004 -0.00025 0.00025 88 4XY -0.00001 -0.00002 -0.00003 0.00002 -0.00006 89 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00006 90 4YZ 0.00000 0.00000 0.00002 -0.00002 0.00001 91 7 H 1S 0.00000 0.00000 0.00001 -0.00015 -0.00013 92 2S 0.00005 -0.00006 -0.00022 0.00009 0.00002 93 3PX 0.00004 -0.00004 -0.00001 0.00002 0.00008 94 3PY 0.00001 -0.00001 -0.00001 0.00003 0.00002 95 3PZ 0.00000 0.00001 0.00003 -0.00004 -0.00004 96 8 H 1S 0.00000 0.00000 0.00000 0.00011 0.00009 97 2S -0.00003 0.00008 -0.00002 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131 15 C 1S 1.99268 132 2S 0.69908 133 2PX 0.60434 134 2PY 0.70716 135 2PZ 0.71003 136 3S 0.47734 137 3PX 0.12197 138 3PY 0.22706 139 3PZ 0.24898 140 4XX 0.00612 141 4YY -0.00217 142 4ZZ -0.00402 143 4XY 0.01069 144 4XZ 0.01515 145 4YZ 0.00728 146 16 C 1S 1.99268 147 2S 0.69908 148 2PX 0.60435 149 2PY 0.70716 150 2PZ 0.71003 151 3S 0.47734 152 3PX 0.12197 153 3PY 0.22706 154 3PZ 0.24898 155 4XX 0.00612 156 4YY -0.00217 157 4ZZ -0.00402 158 4XY 0.01069 159 4XZ 0.01515 160 4YZ 0.00728 161 17 C 1S 1.99200 162 2S 0.71669 163 2PX 0.71468 164 2PY 0.53798 165 2PZ 0.72680 166 3S 0.41166 167 3PX 0.21147 168 3PY 0.09853 169 3PZ 0.22607 170 4XX 0.00117 171 4YY 0.00451 172 4ZZ 0.00068 173 4XY 0.01898 174 4XZ 0.00713 175 4YZ 0.02005 176 18 H 1S 0.54358 177 2S 0.35266 178 3PX 0.00152 179 3PY 0.00291 180 3PZ 0.00700 181 19 H 1S 0.54358 182 2S 0.35266 183 3PX 0.00152 184 3PY 0.00291 185 3PZ 0.00700 186 20 H 1S 0.54665 187 2S 0.34572 188 3PX 0.00746 189 3PY 0.00103 190 3PZ 0.00225 191 21 H 1S 0.54644 192 2S 0.35570 193 3PX 0.00197 194 3PY 0.00125 195 3PZ 0.00775 196 22 O 1S 1.99233 197 2S 0.89204 198 2PX 0.87719 199 2PY 0.96165 200 2PZ 1.07769 201 3S 1.02927 202 3PX 0.47950 203 3PY 0.56864 204 3PZ 0.63835 205 4XX 0.00577 206 4YY -0.00336 207 4ZZ -0.01138 208 4XY 0.00779 209 4XZ 0.00343 210 4YZ 0.00535 211 23 O 1S 1.99233 212 2S 0.89204 213 2PX 0.87719 214 2PY 0.96165 215 2PZ 1.07769 216 3S 1.02927 217 3PX 0.47950 218 3PY 0.56864 219 3PZ 0.63835 220 4XX 0.00577 221 4YY -0.00336 222 4ZZ -0.01138 223 4XY 0.00779 224 4XZ 0.00343 225 4YZ 0.00535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897300 0.656918 -0.048447 -0.030044 -0.032250 0.359010 2 C 0.656918 4.897300 0.359010 -0.032250 -0.030044 -0.048447 3 C -0.048447 0.359010 5.048920 0.328229 -0.045521 0.006709 4 C -0.030044 -0.032250 0.328229 5.002840 0.353450 -0.045521 5 C -0.032250 -0.030044 -0.045521 0.353450 5.002840 0.328229 6 C 0.359010 -0.048447 0.006709 -0.045521 0.328229 5.048920 7 H 0.006468 -0.036536 0.379796 -0.035505 0.005417 0.000027 8 H -0.045778 0.378765 -0.041205 0.002771 -0.000059 0.005272 9 H 0.378765 -0.045778 0.005272 -0.000059 0.002771 -0.041205 10 H 0.002201 -0.004839 -0.025167 0.375630 -0.030842 0.001554 11 H 0.001049 0.005070 -0.035406 0.369313 -0.032464 0.001110 12 H -0.004839 0.002201 0.001554 -0.030842 0.375630 -0.025167 13 H 0.005070 0.001049 0.001110 -0.032464 0.369313 -0.035406 14 H -0.036536 0.006468 0.000027 0.005417 -0.035505 0.379796 15 C -0.028221 -0.028178 -0.049707 -0.015515 -0.034678 0.340971 16 C -0.028178 -0.028221 0.340971 -0.034678 -0.015515 -0.049707 17 C 0.000881 0.000881 0.000200 -0.000023 -0.000023 0.000200 18 H 0.005932 0.000918 0.002702 0.000629 -0.001054 -0.063470 19 H 0.000918 0.005932 -0.063470 -0.001054 0.000629 0.002702 20 H 0.000355 0.000355 -0.000425 0.000014 0.000014 -0.000425 21 H 0.001415 0.001415 0.002628 -0.000089 -0.000089 0.002628 22 O 0.005529 -0.000904 0.000159 0.000232 0.002762 -0.050365 23 O -0.000904 0.005529 -0.050365 0.002762 0.000232 0.000159 7 8 9 10 11 12 1 C 0.006468 -0.045778 0.378765 0.002201 0.001049 -0.004839 2 C -0.036536 0.378765 -0.045778 -0.004839 0.005070 0.002201 3 C 0.379796 -0.041205 0.005272 -0.025167 -0.035406 0.001554 4 C -0.035505 0.002771 -0.000059 0.375630 0.369313 -0.030842 5 C 0.005417 -0.000059 0.002771 -0.030842 -0.032464 0.375630 6 C 0.000027 0.005272 -0.041205 0.001554 0.001110 -0.025167 7 H 0.639441 -0.006249 -0.000142 -0.003026 -0.002121 -0.000139 8 H -0.006249 0.624987 -0.007262 0.000564 -0.000182 -0.000010 9 H -0.000142 -0.007262 0.624987 -0.000010 0.000019 0.000564 10 H -0.003026 0.000564 -0.000010 0.620853 -0.037594 -0.011500 11 H -0.002121 -0.000182 0.000019 -0.037594 0.641251 0.004505 12 H -0.000139 -0.000010 0.000564 -0.011500 0.004505 0.620853 13 H -0.000165 0.000019 -0.000182 0.004505 -0.010266 -0.037594 14 H 0.000000 -0.000142 -0.006249 -0.000139 -0.000165 -0.003026 15 C 0.005618 0.000113 0.002052 0.000255 0.001464 0.003676 16 C -0.036909 0.002052 0.000113 0.003676 -0.006181 0.000255 17 C -0.000354 -0.000091 -0.000091 0.000002 -0.000009 0.000002 18 H -0.000200 0.000019 -0.000182 0.000021 -0.000434 -0.000221 19 H -0.004412 -0.000182 0.000019 -0.000221 0.006516 0.000021 20 H -0.000004 -0.000003 -0.000003 0.000000 0.000000 0.000000 21 H 0.000095 0.000339 0.000339 0.000001 -0.000003 0.000001 22 O -0.000067 -0.000026 0.000161 0.000002 0.000001 -0.000066 23 O 0.000292 0.000161 -0.000026 -0.000066 0.000072 0.000002 13 14 15 16 17 18 1 C 0.005070 -0.036536 -0.028221 -0.028178 0.000881 0.005932 2 C 0.001049 0.006468 -0.028178 -0.028221 0.000881 0.000918 3 C 0.001110 0.000027 -0.049707 0.340971 0.000200 0.002702 4 C -0.032464 0.005417 -0.015515 -0.034678 -0.000023 0.000629 5 C 0.369313 -0.035505 -0.034678 -0.015515 -0.000023 -0.001054 6 C -0.035406 0.379796 0.340971 -0.049707 0.000200 -0.063470 7 H -0.000165 0.000000 0.005618 -0.036909 -0.000354 -0.000200 8 H 0.000019 -0.000142 0.000113 0.002052 -0.000091 0.000019 9 H -0.000182 -0.006249 0.002052 0.000113 -0.000091 -0.000182 10 H 0.004505 -0.000139 0.000255 0.003676 0.000002 0.000021 11 H -0.010266 -0.000165 0.001464 -0.006181 -0.000009 -0.000434 12 H -0.037594 -0.003026 0.003676 0.000255 0.000002 -0.000221 13 H 0.641250 -0.002121 -0.006181 0.001464 -0.000009 0.006516 14 H -0.002121 0.639441 -0.036909 0.005618 -0.000354 -0.004412 15 C -0.006181 -0.036909 4.845945 0.329724 -0.057663 0.376233 16 C 0.001464 0.005618 0.329724 4.845945 -0.057663 -0.034667 17 C -0.000009 -0.000354 -0.057663 -0.057663 4.519519 0.006045 18 H 0.006516 -0.004412 0.376233 -0.034667 0.006045 0.658281 19 H -0.000434 -0.000200 -0.034667 0.376233 0.006045 -0.006521 20 H 0.000000 -0.000004 0.003091 0.003091 0.374326 0.000239 21 H -0.000003 0.000095 0.001035 0.001035 0.368769 -0.000524 22 O 0.000072 0.000292 0.238323 -0.035063 0.263903 -0.040462 23 O 0.000001 -0.000067 -0.035063 0.238322 0.263903 0.002283 19 20 21 22 23 1 C 0.000918 0.000355 0.001415 0.005529 -0.000904 2 C 0.005932 0.000355 0.001415 -0.000904 0.005529 3 C -0.063470 -0.000425 0.002628 0.000159 -0.050365 4 C -0.001054 0.000014 -0.000089 0.000232 0.002762 5 C 0.000629 0.000014 -0.000089 0.002762 0.000232 6 C 0.002702 -0.000425 0.002628 -0.050365 0.000159 7 H -0.004412 -0.000004 0.000095 -0.000067 0.000292 8 H -0.000182 -0.000003 0.000339 -0.000026 0.000161 9 H 0.000019 -0.000003 0.000339 0.000161 -0.000026 10 H -0.000221 0.000000 0.000001 0.000002 -0.000066 11 H 0.006516 0.000000 -0.000003 0.000001 0.000072 12 H 0.000021 0.000000 0.000001 -0.000066 0.000002 13 H -0.000434 0.000000 -0.000003 0.000072 0.000001 14 H -0.000200 -0.000004 0.000095 0.000292 -0.000067 15 C -0.034667 0.003091 0.001035 0.238323 -0.035063 16 C 0.376233 0.003091 0.001035 -0.035063 0.238322 17 C 0.006045 0.374326 0.368769 0.263903 0.263903 18 H -0.006521 0.000239 -0.000524 -0.040462 0.002283 19 H 0.658281 0.000239 -0.000524 0.002283 -0.040462 20 H 0.000239 0.660505 -0.071396 -0.033436 -0.033436 21 H -0.000524 -0.071396 0.704828 -0.049443 -0.049443 22 O 0.002283 -0.033436 -0.049443 8.269500 -0.049111 23 O -0.040462 -0.033436 -0.049443 -0.049111 8.269500 Mulliken charges: 1 1 C -0.066614 2 C -0.066614 3 C -0.117574 4 C -0.183242 5 C -0.183242 6 C -0.117574 7 H 0.088675 8 H 0.086124 9 H 0.086124 10 H 0.104139 11 H 0.094456 12 H 0.104139 13 H 0.094456 14 H 0.088675 15 C 0.178282 16 C 0.178283 17 C 0.311605 18 H 0.092329 19 H 0.092329 20 H 0.096903 21 H 0.086889 22 O -0.524274 23 O -0.524274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019510 2 C 0.019510 3 C -0.028899 4 C 0.015352 5 C 0.015352 6 C -0.028899 15 C 0.270612 16 C 0.270612 17 C 0.495397 22 O -0.524274 23 O -0.524274 APT charges: 1 1 C -0.037391 2 C -0.037390 3 C 0.046963 4 C 0.088323 5 C 0.088323 6 C 0.046963 7 H -0.040727 8 H 0.013513 9 H 0.013513 10 H -0.039219 11 H -0.041041 12 H -0.039219 13 H -0.041041 14 H -0.040727 15 C 0.431623 16 C 0.431623 17 C 0.831809 18 H -0.068002 19 H -0.068002 20 H -0.077306 21 H -0.089913 22 O -0.686340 23 O -0.686340 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023877 2 C -0.023877 3 C 0.006237 4 C 0.008064 5 C 0.008064 6 C 0.006237 15 C 0.363621 16 C 0.363621 17 C 0.664591 22 O -0.686340 23 O -0.686340 Electronic spatial extent (au): = 1342.6339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6821 Y= 0.0000 Z= 0.0855 Tot= 1.6843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8162 YY= -66.7489 ZZ= -62.2193 XY= 0.0000 XZ= -2.0038 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8881 YY= -1.8208 ZZ= 2.7088 XY= 0.0000 XZ= -2.0038 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2604 YYY= 0.0000 ZZZ= -1.3467 XYY= 6.8255 XXY= 0.0000 XXZ= 3.2520 XZZ= -5.0512 YZZ= 0.0000 YYZ= 1.5597 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.6980 YYYY= -445.9441 ZZZZ= -350.4345 XXXY= 0.0000 XXXZ= -5.8970 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.2560 ZZZY= 0.0000 XXYY= -250.0867 XXZZ= -222.9238 YYZZ= -128.8365 XXYZ= 0.0000 YYXZ= 0.7191 ZZXY= 0.0000 N-N= 6.749903155882D+02 E-N=-2.515275407858D+03 KE= 4.960501306550D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148459 29.025954 2 O -19.148455 29.025957 3 O -10.271181 15.889132 4 O -10.238013 15.887190 5 O -10.237827 15.895346 6 O -10.192472 15.895730 7 O -10.192443 15.885955 8 O -10.189124 15.883604 9 O -10.188944 15.890436 10 O -10.182364 15.875606 11 O -10.181512 15.889354 12 O -1.079159 2.273374 13 O -0.988753 2.736324 14 O -0.863617 1.367399 15 O -0.752036 1.615397 16 O -0.751045 1.503975 17 O -0.742401 1.494006 18 O -0.639389 1.700074 19 O -0.613697 1.657329 20 O -0.594217 1.498709 21 O -0.592626 1.389809 22 O -0.528132 1.003826 23 O -0.498793 1.576588 24 O -0.496823 1.187619 25 O -0.482615 1.451772 26 O -0.463039 1.150588 27 O -0.437555 1.467343 28 O -0.424972 1.182047 29 O -0.409590 1.245757 30 O -0.399639 1.353212 31 O -0.392358 1.551066 32 O -0.380124 1.273288 33 O -0.377318 1.416241 34 O -0.348844 1.567838 35 O -0.344635 1.575038 36 O -0.325668 2.226885 37 O -0.308801 1.462153 38 O -0.302076 1.577103 39 O -0.262403 1.603616 40 O -0.257682 2.133930 41 O -0.232309 1.738496 42 V 0.016527 1.383441 43 V 0.076176 0.907624 44 V 0.097255 1.293476 45 V 0.116801 0.925089 46 V 0.125980 1.675601 47 V 0.139292 1.039909 48 V 0.145166 1.231475 49 V 0.145347 1.295885 50 V 0.161635 1.279578 51 V 0.163196 1.447602 52 V 0.164791 1.447682 53 V 0.183859 1.230329 54 V 0.185320 1.253837 55 V 0.194989 1.326898 56 V 0.205798 1.747411 57 V 0.210999 1.603505 58 V 0.223449 1.663484 59 V 0.228137 1.347922 60 V 0.237427 2.260195 61 V 0.239508 1.334537 62 V 0.256066 1.659523 63 V 0.282508 1.896323 64 V 0.315338 2.137630 65 V 0.343483 1.936339 66 V 0.409909 1.781661 67 V 0.412523 2.589336 68 V 0.476686 1.580075 69 V 0.504519 2.094530 70 V 0.523554 1.906807 71 V 0.530288 1.887657 72 V 0.539289 2.601265 73 V 0.555772 2.120437 74 V 0.559559 2.312440 75 V 0.580719 1.857309 76 V 0.593759 2.439911 77 V 0.602874 2.251776 78 V 0.613691 2.506750 79 V 0.633730 2.056633 80 V 0.637194 2.724105 81 V 0.651466 2.559673 82 V 0.678095 2.272748 83 V 0.683724 2.597611 84 V 0.697004 2.278357 85 V 0.722380 2.105778 86 V 0.744564 2.243267 87 V 0.789347 2.405621 88 V 0.791569 2.454351 89 V 0.805053 2.666083 90 V 0.806397 2.345707 91 V 0.819503 2.417986 92 V 0.829794 2.637932 93 V 0.835366 2.547129 94 V 0.839684 2.461309 95 V 0.843067 2.259481 96 V 0.852307 2.575976 97 V 0.871303 2.305373 98 V 0.877848 2.768725 99 V 0.881969 2.488904 100 V 0.905564 2.446685 101 V 0.917042 2.644066 102 V 0.930421 2.606918 103 V 0.939228 2.626299 104 V 0.952775 2.451287 105 V 0.957990 2.500123 106 V 0.998020 2.575017 107 V 1.043938 2.709076 108 V 1.074493 2.471577 109 V 1.099022 2.572446 110 V 1.125123 2.524768 111 V 1.159472 2.436589 112 V 1.185706 2.792690 113 V 1.203579 2.245038 114 V 1.244530 2.387490 115 V 1.251812 2.333485 116 V 1.287082 2.625735 117 V 1.366544 2.958410 118 V 1.375211 2.792620 119 V 1.430063 2.564074 120 V 1.452842 2.569411 121 V 1.464866 2.585768 122 V 1.521695 2.630794 123 V 1.521803 2.700489 124 V 1.612629 2.793452 125 V 1.618967 2.680486 126 V 1.631509 2.809928 127 V 1.637501 2.771884 128 V 1.643480 2.872804 129 V 1.682913 2.962834 130 V 1.706789 2.875905 131 V 1.714459 3.034878 132 V 1.747446 2.993462 133 V 1.769928 2.839291 134 V 1.776540 2.944780 135 V 1.790406 3.058720 136 V 1.835815 3.312800 137 V 1.866219 3.019360 138 V 1.879773 3.315459 139 V 1.896072 3.222882 140 V 1.899372 3.310301 141 V 1.923935 3.144897 142 V 1.955617 3.317844 143 V 1.961055 3.253631 144 V 1.962128 3.309836 145 V 1.971989 3.465746 146 V 1.973621 3.569045 147 V 2.004230 3.209467 148 V 2.017619 3.475252 149 V 2.043429 3.286261 150 V 2.047134 3.384375 151 V 2.066560 3.158041 152 V 2.094302 3.422201 153 V 2.117203 3.600598 154 V 2.120141 3.306072 155 V 2.174602 3.710322 156 V 2.192350 3.355042 157 V 2.217092 3.471534 158 V 2.231064 3.394149 159 V 2.240297 3.450872 160 V 2.275061 3.328807 161 V 2.293152 3.621027 162 V 2.319924 3.648616 163 V 2.344698 3.698981 164 V 2.355025 3.551857 165 V 2.357179 3.610103 166 V 2.375384 3.496992 167 V 2.404500 3.683796 168 V 2.412247 3.357929 169 V 2.445280 3.494379 170 V 2.448561 3.516426 171 V 2.475135 3.367544 172 V 2.488344 3.562710 173 V 2.489363 3.873833 174 V 2.529825 3.741502 175 V 2.552948 3.774916 176 V 2.553055 3.683513 177 V 2.580230 3.602513 178 V 2.597986 3.943638 179 V 2.603829 3.780955 180 V 2.624177 3.930335 181 V 2.634955 3.875414 182 V 2.645375 3.975202 183 V 2.669315 4.020293 184 V 2.714433 3.991796 185 V 2.729691 3.929683 186 V 2.736376 3.866563 187 V 2.763491 4.052174 188 V 2.775941 4.141077 189 V 2.780166 3.890147 190 V 2.791678 3.922613 191 V 2.805268 4.134718 192 V 2.837397 4.107910 193 V 2.837918 4.131483 194 V 2.898460 4.249141 195 V 2.919753 4.536727 196 V 2.926118 4.346360 197 V 2.942712 4.219236 198 V 2.968510 4.238190 199 V 3.018129 4.224397 200 V 3.025783 4.362875 201 V 3.099634 4.734528 202 V 3.237808 5.118350 203 V 3.241972 4.987038 204 V 3.267859 5.029870 205 V 3.280659 5.025388 206 V 3.324147 4.967591 207 V 3.365855 5.089971 208 V 3.407501 5.395709 209 V 3.420867 5.010977 210 V 3.435901 5.307439 211 V 3.438047 5.144082 212 V 3.462981 5.157245 213 V 3.548639 5.184196 214 V 3.683167 5.671591 215 V 4.069795 10.861910 216 V 4.308534 10.761976 217 V 4.320634 9.859233 218 V 4.404173 10.045489 219 V 4.462278 10.167816 220 V 4.562984 10.509538 221 V 4.616523 9.941086 222 V 4.711343 10.563146 223 V 4.787243 10.679872 224 V 4.852535 11.057116 225 V 5.182433 12.039054 Total kinetic energy from orbitals= 4.960501306550D+02 Exact polarizability: 92.519 0.000 88.038 -4.592 0.000 85.805 Approx polarizability: 122.969 0.000 143.902 -5.987 0.000 127.401 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.7714 -0.0005 -0.0004 0.0010 8.9758 9.7600 Low frequencies --- 81.6772 182.0250 221.3621 Diagonal vibrational polarizability: 11.7439974 3.6671704 7.3557900 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 -- 81.6770 182.0198 221.3617 Red. masses -- 4.7960 2.3122 1.8428 Frc consts -- 0.0189 0.0451 0.0532 IR Inten -- 0.0605 6.1234 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 0.03 -0.07 0.02 2 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 -0.03 -0.07 -0.02 3 6 -0.06 0.03 0.07 -0.03 0.00 -0.02 0.00 -0.01 -0.04 4 6 0.00 -0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 5 6 0.00 -0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 6 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 -0.01 0.04 7 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 -0.01 -0.01 -0.08 8 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 -0.04 -0.09 -0.04 9 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 0.04 -0.09 0.04 10 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 0.19 0.42 11 1 0.10 -0.22 0.17 0.06 0.00 0.05 0.38 -0.17 0.22 12 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 0.19 -0.42 13 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 -0.38 -0.17 -0.22 14 1 0.12 0.04 -0.13 -0.03 0.00 -0.02 0.01 -0.01 0.08 15 6 -0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 0.04 0.02 16 6 0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 0.04 -0.02 17 6 0.00 -0.15 0.00 0.19 0.00 0.21 0.00 0.03 0.00 18 1 -0.18 0.10 0.05 0.00 0.02 -0.04 0.03 0.06 0.03 19 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 0.06 -0.03 20 1 0.00 -0.06 0.00 0.09 0.00 0.62 0.00 -0.01 0.00 21 1 0.00 -0.40 0.00 0.63 0.00 0.16 0.00 0.07 0.00 22 8 0.04 -0.03 0.28 -0.02 -0.02 -0.07 -0.03 0.02 -0.05 23 8 -0.04 -0.03 -0.28 -0.02 0.02 -0.07 0.03 0.02 0.05 4 5 6 A A A Frequencies -- 223.5813 340.8182 349.3584 Red. masses -- 4.2667 4.5494 2.4978 Frc consts -- 0.1257 0.3114 0.1796 IR Inten -- 6.0032 0.1453 0.9582 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 2 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 3 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 4 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 5 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 6 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 7 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 8 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 9 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 10 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 11 1 -0.21 0.00 -0.04 0.16 0.12 0.06 0.34 0.00 0.15 12 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 13 1 -0.21 0.00 -0.04 -0.16 0.12 -0.06 0.34 0.00 0.15 14 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 15 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 16 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 17 6 0.01 0.00 -0.03 0.00 0.12 0.00 -0.08 0.00 0.01 18 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 19 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 20 1 -0.04 0.00 0.20 0.00 0.32 0.00 -0.08 0.00 0.02 21 1 0.26 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 22 8 -0.10 -0.02 -0.20 0.21 0.04 0.10 -0.07 0.00 0.01 23 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.1497 482.9105 567.7048 Red. masses -- 4.3937 3.6622 4.1668 Frc consts -- 0.4312 0.5032 0.7912 IR Inten -- 0.3880 1.3642 1.0339 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 2 6 -0.26 0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 3 6 -0.13 0.05 -0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 4 6 -0.09 0.12 0.01 0.19 0.01 -0.07 0.04 -0.08 -0.05 5 6 0.09 0.12 -0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.05 6 6 0.13 0.05 0.05 0.15 -0.02 0.01 0.03 0.05 0.16 7 1 -0.01 0.05 -0.04 0.22 0.01 0.01 -0.06 0.06 0.05 8 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 0.30 0.03 -0.22 9 1 0.52 0.00 0.09 -0.49 0.00 -0.03 -0.30 0.03 0.22 10 1 -0.15 0.06 0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 11 1 -0.04 0.12 0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 12 1 0.15 0.06 -0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 13 1 0.04 0.12 -0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 14 1 0.01 0.05 0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 15 6 0.08 -0.06 0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 16 6 -0.08 -0.06 -0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 17 6 0.00 -0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 18 1 0.15 -0.04 0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 19 1 -0.15 -0.04 -0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 20 1 0.00 0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.01 0.00 22 8 0.05 -0.10 -0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 23 8 -0.05 -0.10 0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 10 11 12 A A A Frequencies -- 640.7504 652.2748 734.2340 Red. masses -- 5.7651 4.1185 1.7778 Frc consts -- 1.3946 1.0324 0.5647 IR Inten -- 1.0392 0.0456 36.6858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.23 0.16 0.10 0.07 -0.13 0.00 -0.03 2 6 -0.04 0.01 0.23 -0.16 0.10 -0.07 -0.13 0.00 -0.03 3 6 -0.02 0.30 0.00 0.15 -0.07 -0.03 -0.01 -0.03 0.01 4 6 0.12 0.04 -0.07 0.17 -0.08 -0.08 0.07 -0.01 -0.03 5 6 0.12 -0.04 -0.07 -0.17 -0.08 0.08 0.07 0.01 -0.03 6 6 -0.02 -0.30 0.00 -0.15 -0.07 0.03 -0.01 0.03 0.01 7 1 -0.06 0.30 -0.04 0.13 -0.06 0.16 -0.02 -0.03 0.01 8 1 0.22 -0.22 0.10 -0.38 0.09 -0.10 0.65 0.03 0.05 9 1 0.22 0.22 0.10 0.38 0.09 0.10 0.65 -0.03 0.05 10 1 0.09 -0.09 -0.11 0.28 0.01 -0.19 0.10 -0.07 -0.11 11 1 -0.04 -0.03 -0.05 0.11 0.02 -0.12 -0.03 0.02 -0.05 12 1 0.09 0.09 -0.11 -0.28 0.01 0.19 0.10 0.07 -0.11 13 1 -0.04 0.03 -0.05 -0.11 0.02 0.12 -0.03 -0.02 -0.05 14 1 -0.06 -0.30 -0.04 -0.13 -0.06 -0.16 -0.02 0.03 0.01 15 6 -0.08 -0.05 -0.19 -0.06 -0.09 0.06 0.04 -0.01 0.05 16 6 -0.08 0.05 -0.19 0.06 -0.09 -0.06 0.04 0.01 0.05 17 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.03 0.00 0.03 18 1 -0.07 0.17 -0.10 0.00 -0.05 0.08 0.01 -0.05 0.03 19 1 -0.07 -0.17 -0.10 0.00 -0.05 -0.08 0.01 0.05 0.03 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 21 1 -0.02 0.00 0.01 0.00 0.04 0.00 -0.06 0.00 0.03 22 8 0.01 0.01 0.03 -0.04 0.07 0.03 0.00 -0.06 -0.01 23 8 0.01 -0.01 0.03 0.04 0.07 -0.03 0.00 0.06 -0.01 13 14 15 A A A Frequencies -- 743.5077 788.6947 811.4974 Red. masses -- 6.5942 2.0858 4.7984 Frc consts -- 2.1477 0.7644 1.8618 IR Inten -- 4.6897 4.7109 6.4225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.01 0.02 0.00 0.00 0.05 -0.04 -0.08 2 6 -0.08 0.00 0.01 0.02 0.00 0.00 -0.05 -0.04 0.08 3 6 0.01 -0.05 0.02 0.05 -0.09 0.05 0.06 0.04 0.03 4 6 0.06 0.00 -0.02 0.02 -0.02 0.08 0.17 -0.05 -0.05 5 6 0.06 0.00 -0.02 0.02 0.02 0.08 -0.17 -0.05 0.05 6 6 0.01 0.05 0.02 0.05 0.09 0.05 -0.06 0.04 -0.03 7 1 0.12 -0.06 0.08 0.09 -0.09 0.10 -0.21 0.05 -0.10 8 1 0.39 0.03 0.06 -0.03 0.06 0.05 -0.18 0.04 0.13 9 1 0.39 -0.03 0.06 -0.03 -0.06 0.05 0.18 0.04 -0.13 10 1 0.09 -0.03 -0.08 0.18 -0.21 -0.32 0.30 0.05 -0.18 11 1 0.00 0.01 -0.03 -0.32 0.25 -0.05 0.06 0.03 -0.09 12 1 0.09 0.03 -0.08 0.18 0.21 -0.32 -0.30 0.05 0.18 13 1 0.00 -0.01 -0.03 -0.32 -0.25 -0.05 -0.06 0.03 0.09 14 1 0.12 0.06 0.08 0.09 0.09 0.10 0.21 0.05 0.10 15 6 -0.07 0.14 0.03 -0.02 0.07 -0.14 0.03 0.20 -0.09 16 6 -0.07 -0.14 0.03 -0.02 -0.07 -0.14 -0.03 0.20 0.09 17 6 0.14 0.00 -0.12 -0.04 0.00 0.03 0.00 -0.03 0.00 18 1 0.00 0.01 -0.02 -0.11 0.22 -0.09 0.06 0.23 -0.09 19 1 0.00 -0.01 -0.02 -0.11 -0.22 -0.09 -0.06 0.23 0.09 20 1 0.11 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 21 1 0.39 0.00 -0.18 -0.09 0.00 0.04 0.00 0.03 0.00 22 8 -0.05 0.38 0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 23 8 -0.05 -0.38 0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 16 17 18 A A A Frequencies -- 831.4350 857.5391 862.8941 Red. masses -- 2.2198 2.7238 2.1599 Frc consts -- 0.9041 1.1801 0.9476 IR Inten -- 0.2024 4.2617 9.2300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.10 -0.02 0.04 -0.13 -0.04 0.00 -0.01 2 6 0.00 0.01 -0.10 0.02 0.04 0.13 -0.04 0.00 -0.01 3 6 0.03 0.12 -0.02 -0.06 -0.15 0.01 0.11 0.03 0.00 4 6 -0.02 0.08 0.11 0.03 0.05 -0.01 -0.10 0.14 0.00 5 6 -0.02 -0.08 0.11 -0.03 0.05 0.01 -0.10 -0.14 0.00 6 6 0.03 -0.12 -0.02 0.06 -0.15 -0.01 0.11 -0.03 0.00 7 1 0.06 0.12 -0.12 -0.06 -0.15 0.00 0.46 0.03 0.01 8 1 0.03 -0.03 -0.13 0.12 0.30 0.31 0.20 -0.03 -0.01 9 1 0.03 0.03 -0.13 -0.12 0.30 -0.31 0.20 0.03 -0.01 10 1 0.04 -0.24 -0.23 0.09 0.12 -0.06 -0.11 0.34 0.16 11 1 -0.36 0.35 -0.02 0.08 0.14 -0.04 0.07 -0.05 0.09 12 1 0.04 0.24 -0.23 -0.09 0.12 0.06 -0.11 -0.34 0.16 13 1 -0.36 -0.35 -0.02 -0.08 0.14 0.04 0.07 0.05 0.09 14 1 0.06 -0.12 -0.12 0.06 -0.15 0.00 0.46 -0.03 0.01 15 6 0.00 -0.07 0.07 0.06 0.01 0.16 0.02 0.08 -0.03 16 6 0.00 0.07 0.07 -0.06 0.01 -0.16 0.02 -0.08 -0.03 17 6 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 0.02 18 1 0.06 -0.15 0.05 0.14 0.23 0.26 -0.02 0.17 0.00 19 1 0.06 0.15 0.05 -0.14 0.23 -0.26 -0.02 -0.17 0.00 20 1 0.00 0.00 0.02 0.00 0.03 0.00 -0.02 0.00 0.00 21 1 0.06 0.00 -0.02 0.00 -0.01 0.00 -0.06 0.00 0.03 22 8 0.00 0.03 -0.01 -0.03 -0.01 -0.02 -0.02 -0.02 0.00 23 8 0.00 -0.03 -0.01 0.03 -0.01 0.02 -0.02 0.02 0.00 19 20 21 A A A Frequencies -- 912.8599 956.9816 973.8237 Red. masses -- 2.3524 2.3615 1.3530 Frc consts -- 1.1549 1.2742 0.7560 IR Inten -- 12.0929 0.0163 1.0101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.01 0.04 0.15 0.11 0.00 0.04 2 6 0.00 -0.02 -0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.04 3 6 0.10 0.06 0.03 0.02 -0.11 -0.13 -0.02 0.00 0.02 4 6 -0.04 -0.02 0.12 -0.01 0.07 0.02 0.03 0.01 0.01 5 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 -0.03 0.01 -0.01 6 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 0.02 0.00 -0.02 7 1 0.26 0.06 0.03 0.10 -0.12 -0.41 -0.07 0.00 0.05 8 1 0.07 -0.09 -0.05 0.00 -0.04 0.17 0.68 -0.05 -0.01 9 1 -0.07 -0.09 0.05 0.00 0.04 0.17 -0.68 -0.05 0.01 10 1 0.10 -0.10 -0.16 0.00 0.00 -0.06 0.08 0.02 -0.06 11 1 -0.42 -0.12 0.13 0.07 0.30 -0.07 -0.04 0.03 0.00 12 1 -0.10 -0.10 0.16 0.00 0.00 -0.06 -0.08 0.02 0.06 13 1 0.42 -0.12 -0.13 0.07 -0.30 -0.07 0.04 0.03 0.00 14 1 -0.26 0.06 -0.03 0.10 0.12 -0.41 0.07 0.00 -0.05 15 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 16 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 0.01 17 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 18 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 19 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 20 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 21 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 23 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 22 23 24 A A A Frequencies -- 994.0292 997.7191 1000.3702 Red. masses -- 3.1178 4.9052 2.1503 Frc consts -- 1.8151 2.8769 1.2679 IR Inten -- 52.4569 9.6682 3.0120 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.06 -0.01 0.01 0.02 -0.06 0.01 0.12 2 6 -0.02 -0.02 0.06 -0.01 -0.01 0.02 0.06 0.01 -0.12 3 6 -0.05 0.05 -0.02 0.07 -0.01 -0.02 -0.09 -0.08 0.08 4 6 0.00 -0.01 -0.08 -0.07 -0.07 0.02 0.04 0.05 0.05 5 6 0.00 -0.01 0.08 -0.07 0.07 0.02 -0.04 0.05 -0.05 6 6 0.05 0.05 0.02 0.07 0.01 -0.02 0.09 -0.08 -0.08 7 1 -0.18 0.05 -0.11 -0.17 0.00 -0.13 -0.32 -0.07 0.27 8 1 0.11 0.04 0.10 0.07 -0.04 0.00 -0.15 -0.17 -0.26 9 1 -0.11 0.04 -0.10 0.07 0.04 0.00 0.15 -0.17 0.26 10 1 -0.13 0.00 0.13 0.01 0.11 0.01 0.22 0.14 -0.17 11 1 0.24 0.02 -0.08 -0.07 -0.17 0.05 -0.12 0.13 0.01 12 1 0.13 0.00 -0.13 0.01 -0.11 0.01 -0.22 0.14 0.17 13 1 -0.24 0.02 0.08 -0.07 0.17 0.05 0.12 0.13 -0.01 14 1 0.18 0.05 0.11 -0.17 0.00 -0.13 0.32 -0.07 -0.27 15 6 -0.11 -0.05 0.00 0.21 -0.13 -0.11 -0.01 0.02 -0.01 16 6 0.11 -0.05 0.00 0.21 0.13 -0.11 0.01 0.02 0.01 17 6 0.00 0.29 0.00 -0.26 0.00 0.20 0.00 0.07 0.00 18 1 -0.39 0.00 0.00 0.27 -0.19 -0.13 -0.12 0.05 -0.01 19 1 0.39 0.00 0.00 0.27 0.19 -0.13 0.12 0.05 0.01 20 1 0.00 0.37 0.00 -0.28 0.00 0.25 0.00 0.10 0.00 21 1 0.00 0.15 0.00 -0.18 0.00 0.18 0.00 0.02 0.00 22 8 -0.05 -0.11 0.04 -0.05 0.14 -0.01 -0.02 -0.03 0.01 23 8 0.05 -0.11 -0.04 -0.05 -0.14 -0.01 0.02 -0.03 -0.01 25 26 27 A A A Frequencies -- 1032.5840 1046.9951 1051.9014 Red. masses -- 3.9002 2.6770 2.4246 Frc consts -- 2.4501 1.7289 1.5806 IR Inten -- 0.7645 7.3048 8.9477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.08 -0.03 0.00 -0.01 0.02 -0.01 -0.05 2 6 0.04 -0.09 0.08 -0.03 0.00 -0.01 0.02 0.01 -0.05 3 6 -0.10 0.21 0.05 0.15 0.00 0.02 -0.04 -0.04 0.12 4 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 0.05 0.15 -0.03 5 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 0.05 -0.15 -0.03 6 6 0.10 0.21 -0.05 0.15 0.00 0.02 -0.04 0.04 0.12 7 1 -0.26 0.22 0.14 0.14 0.00 0.06 -0.16 -0.04 0.12 8 1 -0.06 -0.18 0.02 0.13 0.03 0.02 -0.04 0.25 0.10 9 1 0.06 -0.18 -0.02 0.13 -0.03 0.02 -0.04 -0.25 0.10 10 1 0.24 0.00 -0.15 0.06 0.07 0.00 0.21 0.45 -0.08 11 1 -0.05 0.01 -0.04 -0.17 -0.36 0.12 0.06 0.05 0.02 12 1 -0.24 0.00 0.15 0.06 -0.07 0.00 0.21 -0.45 -0.08 13 1 0.05 0.01 0.04 -0.17 0.36 0.12 0.06 -0.05 0.02 14 1 0.26 0.22 -0.14 0.14 0.00 0.06 -0.16 0.04 0.12 15 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 -0.05 -0.11 -0.05 16 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 -0.05 0.11 -0.05 17 6 0.00 -0.02 0.00 0.05 0.00 -0.06 -0.01 0.00 0.00 18 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 0.02 -0.21 -0.09 19 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 0.02 0.21 -0.09 20 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 0.05 21 1 0.00 -0.07 0.00 0.13 0.00 -0.07 0.04 0.00 0.00 22 8 -0.04 0.05 0.01 0.02 -0.02 0.00 0.02 0.02 0.00 23 8 0.04 0.05 -0.01 0.02 0.02 0.00 0.02 -0.02 0.00 28 29 30 A A A Frequencies -- 1105.9566 1109.2678 1136.1840 Red. masses -- 6.0965 1.7919 2.6197 Frc consts -- 4.3934 1.2991 1.9925 IR Inten -- 17.6569 0.0208 155.5412 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.03 0.01 -0.04 0.01 0.01 0.00 0.00 2 6 -0.03 -0.01 -0.03 -0.01 -0.04 -0.01 0.01 0.00 0.00 3 6 0.06 -0.01 0.02 0.02 0.01 0.11 -0.03 0.00 0.00 4 6 0.00 -0.02 -0.02 -0.05 0.00 -0.11 0.01 0.00 -0.01 5 6 0.00 -0.02 0.02 0.05 0.00 0.11 0.01 0.00 -0.01 6 6 -0.06 -0.01 -0.02 -0.02 0.01 -0.11 -0.03 0.00 0.00 7 1 0.28 -0.01 0.14 0.15 0.02 0.45 0.22 0.00 0.20 8 1 0.03 0.02 -0.01 0.01 -0.19 -0.11 -0.02 -0.04 -0.02 9 1 -0.03 0.02 0.01 -0.01 -0.19 0.11 -0.02 0.04 -0.02 10 1 0.00 0.07 0.04 -0.17 0.13 0.18 -0.07 -0.14 0.03 11 1 0.06 -0.07 0.00 0.25 -0.10 -0.05 0.03 0.02 -0.02 12 1 0.00 0.07 -0.04 0.17 0.13 -0.18 -0.07 0.14 0.03 13 1 -0.06 -0.07 0.00 -0.25 -0.10 0.05 0.03 -0.02 -0.02 14 1 -0.28 -0.01 -0.14 -0.15 0.02 -0.45 0.22 0.00 0.20 15 6 0.34 0.03 -0.17 -0.01 0.03 0.06 -0.09 0.05 0.02 16 6 -0.34 0.03 0.17 0.01 0.03 -0.06 -0.09 -0.05 0.02 17 6 0.00 0.20 0.00 0.00 -0.03 0.00 -0.06 0.00 0.23 18 1 0.22 0.26 -0.08 0.00 0.14 0.10 0.00 -0.22 -0.09 19 1 -0.22 0.26 0.08 0.00 0.14 -0.10 0.00 0.22 -0.09 20 1 0.00 -0.10 0.00 0.00 0.08 0.00 0.10 0.00 -0.35 21 1 0.00 -0.31 0.00 0.00 -0.02 0.00 -0.56 0.00 0.27 22 8 -0.17 -0.07 0.09 0.02 0.01 -0.02 0.10 0.05 -0.10 23 8 0.17 -0.07 -0.09 -0.02 0.01 0.02 0.10 -0.05 -0.10 31 32 33 A A A Frequencies -- 1147.7209 1169.8534 1190.7461 Red. masses -- 1.0389 1.3321 1.8399 Frc consts -- 0.8063 1.0741 1.5370 IR Inten -- 1.8368 12.7250 122.5802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 2 6 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 3 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.02 4 6 0.01 -0.01 0.00 -0.01 -0.01 0.02 0.01 0.02 -0.02 5 6 0.01 0.01 0.00 -0.01 0.01 0.02 0.01 -0.02 -0.02 6 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.02 7 1 0.07 0.01 -0.30 -0.30 0.00 -0.17 0.29 0.01 0.16 8 1 -0.02 0.49 0.31 0.02 -0.10 -0.06 -0.03 0.09 0.04 9 1 -0.02 -0.49 0.31 0.02 0.10 -0.06 -0.03 -0.09 0.04 10 1 -0.05 -0.09 0.03 0.16 0.24 -0.08 -0.12 -0.18 0.06 11 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 -0.04 -0.06 0.01 12 1 -0.05 0.09 0.03 0.16 -0.24 -0.08 -0.12 0.18 0.06 13 1 -0.07 0.13 0.04 -0.04 0.03 0.03 -0.04 0.06 0.01 14 1 0.07 -0.01 -0.30 -0.30 0.00 -0.17 0.29 -0.01 0.16 15 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 16 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 17 6 0.00 0.00 0.02 0.12 0.00 0.06 0.14 0.00 0.00 18 1 0.05 0.15 0.07 -0.03 0.19 0.10 -0.03 -0.36 -0.18 19 1 0.05 -0.15 0.07 -0.03 -0.19 0.10 -0.03 0.36 -0.18 20 1 0.02 0.00 -0.05 0.26 0.00 -0.44 0.23 0.00 -0.33 21 1 -0.06 0.00 0.02 -0.39 0.00 0.12 -0.28 0.00 0.05 22 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 -0.10 -0.01 0.04 23 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 -0.10 0.01 0.04 34 35 36 A A A Frequencies -- 1205.4586 1216.8783 1254.3232 Red. masses -- 1.2521 1.0653 1.2582 Frc consts -- 1.0720 0.9294 1.1663 IR Inten -- 2.9900 0.1876 0.0905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 5 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.06 0.01 0.04 6 6 0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 7 1 -0.21 0.04 0.29 -0.01 0.00 -0.04 -0.41 0.00 -0.15 8 1 0.04 0.23 0.14 0.00 0.01 0.00 0.00 0.03 0.01 9 1 0.04 -0.23 0.14 0.00 0.01 0.00 0.00 0.03 -0.01 10 1 -0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 11 1 0.30 0.40 -0.15 0.00 0.01 0.00 -0.07 -0.31 0.08 12 1 -0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 13 1 0.30 -0.40 -0.15 0.00 0.01 0.00 0.07 -0.31 -0.08 14 1 -0.21 -0.04 0.29 0.01 0.00 0.04 0.41 0.00 0.15 15 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.02 16 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 17 6 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 18 1 -0.02 0.01 0.01 -0.01 -0.09 -0.04 0.10 -0.16 -0.03 19 1 -0.02 -0.01 0.01 0.01 -0.09 0.04 -0.10 -0.16 0.03 20 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 -0.02 0.00 21 1 -0.04 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 22 8 -0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 23 8 -0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1265.1410 1276.5314 1317.4705 Red. masses -- 1.6957 1.3502 1.3853 Frc consts -- 1.5991 1.2963 1.4166 IR Inten -- 1.7096 0.8602 0.3958 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 3 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 0.01 -0.01 0.04 -0.05 -0.01 0.06 0.02 0.03 -0.01 5 6 0.01 0.01 0.04 0.05 -0.01 -0.06 -0.02 0.03 0.01 6 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 0.01 0.04 7 1 -0.14 0.06 0.23 -0.40 0.02 0.25 -0.21 0.02 0.13 8 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.02 0.01 9 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.02 -0.01 10 1 0.26 0.31 -0.14 -0.11 -0.19 0.02 -0.02 -0.01 0.01 11 1 -0.15 -0.10 0.06 0.17 0.41 -0.08 -0.14 -0.18 0.06 12 1 0.26 -0.31 -0.14 0.11 -0.19 -0.02 0.02 -0.01 -0.01 13 1 -0.15 0.10 0.06 -0.17 0.41 0.08 0.14 -0.18 -0.06 14 1 -0.14 -0.06 0.23 0.40 0.02 -0.25 0.21 0.02 -0.13 15 6 0.05 0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 16 6 0.05 -0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 17 6 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 18 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 0.20 19 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 20 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 21 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 23 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1334.6933 1348.0758 1350.7879 Red. masses -- 1.3330 1.2357 1.4629 Frc consts -- 1.3991 1.3231 1.5727 IR Inten -- 0.2588 1.9238 0.4041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 0.03 0.02 2 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.03 -0.02 3 6 0.01 -0.02 -0.01 -0.03 0.02 0.00 0.04 -0.02 0.10 4 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 0.04 0.03 -0.02 5 6 -0.06 0.07 0.03 -0.02 0.07 0.01 -0.04 0.03 0.02 6 6 -0.01 -0.02 0.01 -0.03 -0.02 0.00 -0.04 -0.02 -0.10 7 1 -0.09 -0.01 0.24 0.24 0.01 -0.12 -0.18 -0.03 -0.44 8 1 -0.01 0.25 0.15 0.00 0.00 0.00 0.00 -0.12 -0.12 9 1 0.01 0.25 -0.15 0.00 0.00 0.00 0.00 -0.12 0.12 10 1 -0.21 -0.33 0.12 0.20 0.21 -0.12 -0.19 -0.32 0.11 11 1 -0.20 -0.27 0.09 0.16 0.16 -0.07 0.02 0.01 -0.01 12 1 0.21 -0.33 -0.12 0.20 -0.21 -0.12 0.19 -0.32 -0.11 13 1 0.20 -0.27 -0.09 0.16 -0.16 -0.07 -0.02 0.01 0.01 14 1 0.09 -0.01 -0.24 0.24 -0.01 -0.12 0.18 -0.03 0.44 15 6 0.00 0.03 0.01 -0.03 0.02 -0.01 0.05 -0.02 0.03 16 6 0.00 0.03 -0.01 -0.03 -0.02 -0.01 -0.05 -0.02 -0.03 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.10 -0.18 -0.06 0.50 -0.10 -0.01 -0.22 0.08 0.05 19 1 -0.10 -0.18 0.06 0.50 0.10 -0.01 0.22 0.08 -0.05 20 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 -0.15 0.00 21 1 0.00 0.10 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 22 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 23 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.01 0.02 43 44 45 A A A Frequencies -- 1361.0288 1368.0295 1407.0341 Red. masses -- 1.2706 1.4324 1.4876 Frc consts -- 1.3867 1.5794 1.7352 IR Inten -- 0.0256 2.4173 1.4146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.03 2 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.03 3 6 -0.02 -0.02 0.02 0.06 0.00 0.02 -0.01 0.04 0.11 4 6 0.02 0.02 -0.01 0.00 0.05 -0.01 -0.01 -0.05 -0.01 5 6 -0.02 0.02 0.01 0.00 -0.05 -0.01 -0.01 0.05 -0.01 6 6 0.02 -0.02 -0.02 0.06 0.00 0.02 -0.01 -0.04 0.11 7 1 0.01 -0.02 -0.12 -0.40 0.00 -0.13 -0.01 0.03 -0.41 8 1 0.02 -0.31 -0.18 0.01 -0.02 -0.01 0.00 -0.02 -0.05 9 1 -0.02 -0.31 0.18 0.01 0.02 -0.01 0.00 0.02 -0.05 10 1 -0.06 -0.09 0.04 -0.15 -0.16 0.08 0.02 0.07 0.02 11 1 -0.04 -0.03 0.01 -0.07 -0.09 0.04 0.16 0.20 -0.09 12 1 0.06 -0.09 -0.04 -0.15 0.16 0.08 0.02 -0.07 0.02 13 1 0.04 -0.03 -0.01 -0.07 0.09 0.04 0.16 -0.20 -0.09 14 1 -0.01 -0.02 0.12 -0.40 0.00 -0.13 -0.01 -0.03 -0.41 15 6 -0.05 0.00 -0.02 -0.03 0.10 -0.01 0.04 0.06 0.00 16 6 0.05 0.00 0.02 -0.03 -0.10 -0.01 0.04 -0.06 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.54 -0.02 0.02 0.34 -0.30 -0.16 -0.41 -0.18 -0.14 19 1 -0.54 -0.02 -0.02 0.34 0.30 -0.16 -0.41 0.18 -0.14 20 1 0.00 0.21 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 21 1 0.00 0.17 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 22 8 -0.03 -0.02 0.03 -0.01 -0.02 0.02 0.01 0.00 -0.01 23 8 0.03 -0.02 -0.03 -0.01 0.02 0.02 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1421.6159 1448.2342 1501.6780 Red. masses -- 1.6470 1.2825 1.0791 Frc consts -- 1.9612 1.5849 1.4337 IR Inten -- 0.6971 9.9220 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.01 0.01 3 6 -0.01 0.04 0.09 0.01 0.00 -0.01 0.01 -0.01 -0.01 4 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 5 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 6 6 0.01 0.04 -0.09 -0.01 0.00 0.01 -0.01 -0.01 0.01 7 1 0.01 0.04 -0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 8 1 -0.01 0.40 0.19 0.00 -0.02 -0.01 0.00 -0.03 -0.01 9 1 0.01 0.40 -0.19 0.00 -0.02 0.01 0.00 -0.03 0.01 10 1 0.00 0.06 0.05 0.02 0.00 -0.03 -0.13 0.24 0.41 11 1 0.07 0.19 -0.07 0.01 -0.02 0.01 -0.42 0.23 -0.13 12 1 0.00 0.06 -0.05 -0.02 0.00 0.03 0.13 0.24 -0.41 13 1 -0.07 0.19 0.07 -0.01 -0.02 -0.01 0.42 0.23 0.13 14 1 -0.01 0.04 0.23 0.04 0.00 0.01 0.01 -0.01 -0.01 15 6 -0.04 -0.03 -0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 16 6 0.04 -0.03 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 18 1 0.34 0.17 0.10 -0.20 0.08 0.01 -0.05 -0.02 -0.01 19 1 -0.34 0.17 -0.10 0.20 0.08 -0.01 0.05 -0.02 0.01 20 1 0.00 0.13 0.00 0.00 0.61 0.00 0.00 0.01 0.00 21 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 22 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 23 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1520.8813 1565.1928 1690.7366 Red. masses -- 1.0949 1.0959 5.7648 Frc consts -- 1.4921 1.5818 9.7093 IR Inten -- 3.4661 3.6991 1.2447 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 0.00 0.46 -0.06 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.46 -0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 7 1 0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 0.07 0.28 8 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 0.41 9 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 0.41 10 1 -0.12 0.24 0.41 0.00 0.00 0.00 0.02 0.00 -0.05 11 1 -0.42 0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 0.01 12 1 -0.12 -0.24 0.41 0.00 0.00 0.00 0.02 0.00 -0.05 13 1 -0.42 -0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 0.01 14 1 0.02 0.01 0.01 0.00 0.00 0.01 -0.02 -0.07 0.28 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 17 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 18 1 0.03 0.01 0.00 0.02 0.01 0.01 -0.05 -0.02 -0.02 19 1 0.03 -0.01 0.00 0.02 -0.01 0.01 -0.05 0.02 -0.02 20 1 0.00 0.00 -0.01 -0.15 0.00 0.69 -0.01 0.00 0.04 21 1 0.01 0.00 0.00 -0.70 0.00 0.05 -0.04 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3002.5580 3037.1485 3042.5608 Red. masses -- 1.0613 1.0849 1.0682 Frc consts -- 5.6371 5.8962 5.8261 IR Inten -- 106.7817 3.0020 31.0245 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 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.02 -0.04 5 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.07 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 0.00 0.00 -0.06 0.02 -0.04 -0.20 0.08 -0.14 11 1 0.00 0.00 0.00 -0.01 0.07 0.20 -0.03 0.21 0.58 12 1 0.00 0.00 0.00 0.06 0.02 0.04 0.20 0.08 0.14 13 1 0.00 0.00 0.00 0.01 0.07 -0.20 0.03 0.21 -0.58 14 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 15 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 -0.01 0.02 16 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 -0.01 -0.02 17 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.03 -0.05 -0.25 0.62 0.02 0.08 -0.21 19 1 0.00 -0.01 -0.03 0.05 -0.25 -0.62 -0.02 0.08 0.21 20 1 0.35 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.8813 3056.5428 3062.7432 Red. masses -- 1.0820 1.0724 1.1032 Frc consts -- 5.9335 5.9027 6.0973 IR Inten -- 8.4527 96.7207 87.0449 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 0.01 0.00 4 6 -0.01 0.01 0.02 0.02 -0.02 -0.03 0.00 0.00 0.00 5 6 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 -0.06 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 0.11 -0.05 0.08 -0.21 0.09 -0.15 -0.05 0.02 -0.03 11 1 0.01 -0.12 -0.32 -0.02 0.18 0.49 0.00 0.03 0.09 12 1 0.11 0.05 0.08 -0.21 -0.09 -0.15 -0.05 -0.02 -0.03 13 1 0.01 0.12 -0.32 -0.02 -0.18 0.49 0.00 -0.03 0.09 14 1 0.00 0.02 0.00 0.00 0.12 0.00 0.00 0.06 0.00 15 6 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 0.01 -0.02 16 6 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 -0.01 -0.02 17 6 0.01 0.00 0.01 0.02 0.00 0.02 -0.07 0.00 -0.05 18 1 -0.04 -0.22 0.54 -0.02 -0.11 0.28 -0.02 -0.09 0.21 19 1 -0.04 0.22 0.54 -0.02 0.11 0.28 -0.02 0.09 0.21 20 1 -0.18 0.00 -0.05 -0.27 0.00 -0.07 0.84 0.00 0.23 21 1 -0.01 0.00 -0.11 -0.01 0.00 -0.13 0.02 0.00 0.30 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3092.5512 3096.3193 3097.6545 Red. masses -- 1.0974 1.0891 1.0885 Frc consts -- 6.1837 6.1517 6.1538 IR Inten -- 8.0215 58.6942 7.8349 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 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.04 -0.01 0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 5 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 7 1 -0.01 -0.37 0.01 0.01 0.59 -0.02 0.01 0.69 -0.02 8 1 0.00 0.01 -0.02 0.00 -0.03 0.03 0.00 -0.03 0.03 9 1 0.00 0.01 0.02 0.00 -0.03 -0.03 0.00 0.03 0.03 10 1 -0.43 0.19 -0.27 -0.29 0.13 -0.18 0.02 -0.01 0.01 11 1 0.02 -0.09 -0.22 0.01 -0.04 -0.09 -0.01 0.04 0.11 12 1 0.43 0.19 0.27 0.29 0.13 0.18 0.02 0.01 0.01 13 1 -0.02 -0.09 0.22 -0.01 -0.04 0.09 -0.01 -0.04 0.11 14 1 0.01 -0.37 -0.01 -0.01 0.59 0.02 0.01 -0.69 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.04 0.09 19 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.04 0.09 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3111.9680 3183.4884 3205.8974 Red. masses -- 1.1011 1.0858 1.1023 Frc consts -- 6.2826 6.4835 6.6751 IR Inten -- 43.6446 6.2333 24.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 1 0.00 0.00 0.00 -0.04 -0.39 0.58 -0.04 -0.40 0.58 9 1 0.00 0.00 0.00 0.04 -0.39 -0.58 -0.04 0.40 0.58 10 1 0.50 -0.22 0.32 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.11 0.27 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.50 0.22 0.32 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.11 0.27 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.237641552.224771703.06568 X 0.99968 0.00000 -0.02534 Y 0.00000 1.00000 0.00000 Z 0.02534 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09795 0.05580 0.05086 Rotational constants (GHZ): 2.04101 1.16268 1.05970 Zero-point vibrational energy 523375.2 (Joules/Mol) 125.08968 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.51 261.89 318.49 321.68 490.36 (Kelvin) 502.65 587.24 694.80 816.80 921.90 938.48 1056.40 1069.74 1134.75 1167.56 1196.25 1233.81 1241.51 1313.40 1376.88 1401.11 1430.18 1435.49 1439.31 1485.66 1506.39 1513.45 1591.22 1595.99 1634.71 1651.31 1683.16 1713.22 1734.38 1750.81 1804.69 1820.25 1836.64 1895.54 1920.32 1939.58 1943.48 1958.21 1968.29 2024.41 2045.39 2083.68 2160.58 2188.21 2251.96 2432.59 4320.01 4369.77 4377.56 4389.53 4397.68 4406.60 4449.49 4454.91 4456.83 4477.42 4580.32 4612.57 Zero-point correction= 0.199343 (Hartree/Particle) Thermal correction to Energy= 0.207489 Thermal correction to Enthalpy= 0.208433 Thermal correction to Gibbs Free Energy= 0.166363 Sum of electronic and zero-point Energies= -500.403150 Sum of electronic and thermal Energies= -500.395004 Sum of electronic and thermal Enthalpies= -500.394060 Sum of electronic and thermal Free Energies= -500.436130 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.201 33.928 88.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 128.424 27.967 18.338 Vibration 1 0.600 1.962 3.850 Vibration 2 0.630 1.864 2.308 Vibration 3 0.648 1.809 1.948 Vibration 4 0.649 1.805 1.930 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.577 1.169 Vibration 7 0.773 1.453 0.933 Vibration 8 0.839 1.288 0.702 Vibration 9 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.300864D-76 -76.521630 -176.197565 Total V=0 0.147786D+16 15.169634 34.929373 Vib (Bot) 0.745704D-90 -90.127433 -207.526085 Vib (Bot) 1 0.252078D+01 0.401535 0.924567 Vib (Bot) 2 0.110268D+01 0.042451 0.097746 Vib (Bot) 3 0.893066D+00 -0.049116 -0.113095 Vib (Bot) 4 0.883369D+00 -0.053858 -0.124013 Vib (Bot) 5 0.544540D+00 -0.263971 -0.607815 Vib (Bot) 6 0.528330D+00 -0.277095 -0.638035 Vib (Bot) 7 0.434073D+00 -0.362437 -0.834542 Vib (Bot) 8 0.345465D+00 -0.461596 -1.062864 Vib (Bot) 9 0.271715D+00 -0.565886 -1.303000 Vib (V=0) 0.366295D+02 1.563831 3.600853 Vib (V=0) 1 0.306989D+01 0.487122 1.121641 Vib (V=0) 2 0.171075D+01 0.233186 0.536930 Vib (V=0) 3 0.152351D+01 0.182844 0.421015 Vib (V=0) 4 0.151506D+01 0.180429 0.415453 Vib (V=0) 5 0.123927D+01 0.093167 0.214524 Vib (V=0) 6 0.122741D+01 0.088991 0.204910 Vib (V=0) 7 0.116213D+01 0.065256 0.150257 Vib (V=0) 8 0.110774D+01 0.044437 0.102320 Vib (V=0) 9 0.106906D+01 0.029002 0.066780 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547298D+06 5.738224 13.212749 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001431 0.000039901 0.000020469 2 6 0.000001458 -0.000039841 0.000020571 3 6 0.000001783 0.000024194 -0.000055139 4 6 -0.000011485 0.000028776 0.000010403 5 6 -0.000011456 -0.000028761 0.000010492 6 6 0.000001791 -0.000024340 -0.000055077 7 1 0.000002111 -0.000014587 0.000005114 8 1 0.000001283 0.000009552 0.000004294 9 1 0.000001293 -0.000009544 0.000004321 10 1 0.000009729 -0.000002771 -0.000003538 11 1 0.000002934 -0.000002329 0.000005153 12 1 0.000009721 0.000002773 -0.000003556 13 1 0.000002940 0.000002343 0.000005146 14 1 0.000002095 0.000014599 0.000005078 15 6 -0.000049239 0.000077133 -0.000013588 16 6 -0.000049163 -0.000077211 -0.000013373 17 6 -0.000006898 -0.000000060 -0.000056510 18 1 -0.000008072 0.000007056 0.000004547 19 1 -0.000008066 -0.000007051 0.000004568 20 1 0.000013467 0.000000036 0.000022362 21 1 0.000011462 -0.000000003 -0.000003093 22 8 0.000040431 0.000009803 0.000040672 23 8 0.000040452 -0.000009669 0.000040684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077211 RMS 0.000024865 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062381 RMS 0.000010618 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 --- 0.00159 0.00352 0.00475 0.01046 0.01356 Eigenvalues --- 0.01917 0.02186 0.02583 0.02722 0.03330 Eigenvalues --- 0.03835 0.03993 0.04031 0.04167 0.04275 Eigenvalues --- 0.04513 0.04921 0.05561 0.05918 0.06277 Eigenvalues --- 0.06713 0.06726 0.07706 0.07988 0.08392 Eigenvalues --- 0.08587 0.08730 0.09482 0.09744 0.10437 Eigenvalues --- 0.10696 0.11002 0.11073 0.11404 0.12301 Eigenvalues --- 0.17021 0.17323 0.19545 0.20258 0.22012 Eigenvalues --- 0.22875 0.23930 0.24514 0.24562 0.26981 Eigenvalues --- 0.27484 0.29648 0.30105 0.31372 0.32164 Eigenvalues --- 0.32833 0.32900 0.33245 0.33487 0.33874 Eigenvalues --- 0.33939 0.33998 0.34213 0.34843 0.35942 Eigenvalues --- 0.36036 0.39911 0.53144 Angle between quadratic step and forces= 66.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015708 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52951 -0.00002 0.00000 -0.00005 -0.00005 2.52946 R2 2.85512 0.00003 0.00000 0.00014 0.00014 2.85525 R3 2.05197 0.00001 0.00000 0.00002 0.00002 2.05199 R4 2.85512 0.00003 0.00000 0.00014 0.00014 2.85525 R5 2.05197 0.00001 0.00000 0.00002 0.00002 2.05199 R6 2.94244 -0.00001 0.00000 -0.00005 -0.00005 2.94239 R7 2.06597 -0.00001 0.00000 -0.00005 -0.00005 2.06592 R8 2.92774 -0.00001 0.00000 -0.00009 -0.00009 2.92765 R9 2.93966 0.00001 0.00000 0.00011 0.00011 2.93978 R10 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 R11 2.07222 -0.00001 0.00000 -0.00001 -0.00001 2.07221 R12 2.94244 -0.00001 0.00000 -0.00005 -0.00005 2.94239 R13 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 R14 2.07222 -0.00001 0.00000 -0.00001 -0.00001 2.07221 R15 2.06597 -0.00001 0.00000 -0.00005 -0.00005 2.06592 R16 2.92774 -0.00001 0.00000 -0.00009 -0.00009 2.92765 R17 2.93614 -0.00006 0.00000 -0.00038 -0.00038 2.93576 R18 2.07285 -0.00001 0.00000 -0.00001 -0.00001 2.07283 R19 2.69314 0.00006 0.00000 0.00019 0.00019 2.69333 R20 2.07285 -0.00001 0.00000 -0.00001 -0.00001 2.07283 R21 2.69314 0.00006 0.00000 0.00019 0.00019 2.69333 R22 2.07291 0.00001 0.00000 0.00005 0.00005 2.07296 R23 2.07875 0.00000 0.00000 0.00003 0.00003 2.07878 R24 2.67209 -0.00002 0.00000 -0.00008 -0.00008 2.67201 R25 2.67209 -0.00002 0.00000 -0.00008 -0.00008 2.67201 A1 1.99733 0.00000 0.00000 -0.00002 -0.00002 1.99730 A2 2.16431 0.00001 0.00000 0.00008 0.00008 2.16439 A3 2.12155 0.00000 0.00000 -0.00006 -0.00006 2.12149 A4 1.99733 0.00000 0.00000 -0.00002 -0.00002 1.99730 A5 2.16431 0.00001 0.00000 0.00008 0.00008 2.16439 A6 2.12155 0.00000 0.00000 -0.00006 -0.00006 2.12149 A7 1.88954 0.00000 0.00000 -0.00003 -0.00003 1.88951 A8 1.96490 0.00000 0.00000 -0.00006 -0.00006 1.96484 A9 1.89950 -0.00001 0.00000 -0.00007 -0.00007 1.89943 A10 1.93852 0.00000 0.00000 0.00006 0.00006 1.93858 A11 1.85150 0.00000 0.00000 0.00008 0.00008 1.85158 A12 1.91597 0.00000 0.00000 0.00003 0.00003 1.91600 A13 1.90894 -0.00001 0.00000 -0.00002 -0.00002 1.90892 A14 1.90644 0.00000 0.00000 0.00001 0.00001 1.90645 A15 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A16 1.93705 0.00001 0.00000 0.00001 0.00001 1.93707 A17 1.93452 0.00000 0.00000 -0.00004 -0.00004 1.93448 A18 1.86438 0.00000 0.00000 0.00003 0.00003 1.86441 A19 1.90894 -0.00001 0.00000 -0.00002 -0.00002 1.90892 A20 1.93705 0.00001 0.00000 0.00002 0.00002 1.93707 A21 1.93452 0.00000 0.00000 -0.00004 -0.00004 1.93448 A22 1.90644 0.00000 0.00000 0.00001 0.00001 1.90645 A23 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A24 1.86438 0.00000 0.00000 0.00003 0.00003 1.86441 A25 1.88954 0.00000 0.00000 -0.00003 -0.00003 1.88951 A26 1.96490 0.00000 0.00000 -0.00006 -0.00006 1.96484 A27 1.89950 -0.00001 0.00000 -0.00007 -0.00007 1.89943 A28 1.93852 0.00000 0.00000 0.00006 0.00006 1.93858 A29 1.85150 0.00000 0.00000 0.00008 0.00008 1.85158 A30 1.91597 0.00000 0.00000 0.00003 0.00003 1.91600 A31 1.91135 0.00001 0.00000 0.00007 0.00007 1.91142 A32 1.90780 -0.00001 0.00000 -0.00002 -0.00002 1.90778 A33 1.98518 0.00000 0.00000 -0.00011 -0.00011 1.98506 A34 1.95356 0.00000 0.00000 -0.00003 -0.00003 1.95353 A35 1.83120 0.00000 0.00000 0.00006 0.00006 1.83125 A36 1.87458 0.00001 0.00000 0.00003 0.00003 1.87461 A37 1.91135 0.00001 0.00000 0.00007 0.00007 1.91142 A38 1.90780 -0.00001 0.00000 -0.00002 -0.00002 1.90778 A39 1.98518 0.00000 0.00000 -0.00011 -0.00011 1.98506 A40 1.95356 0.00000 0.00000 -0.00003 -0.00003 1.95353 A41 1.83120 0.00000 0.00000 0.00006 0.00006 1.83125 A42 1.87458 0.00001 0.00000 0.00003 0.00003 1.87461 A43 1.92041 -0.00002 0.00000 -0.00025 -0.00025 1.92016 A44 1.89984 0.00002 0.00000 0.00014 0.00014 1.89997 A45 1.89984 0.00002 0.00000 0.00014 0.00014 1.89997 A46 1.92920 0.00000 0.00000 -0.00005 -0.00005 1.92915 A47 1.92920 0.00000 0.00000 -0.00005 -0.00005 1.92915 A48 1.88458 -0.00001 0.00000 0.00009 0.00009 1.88467 A49 1.89777 0.00001 0.00000 0.00006 0.00006 1.89782 A50 1.89777 0.00001 0.00000 0.00006 0.00006 1.89782 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14097 0.00000 0.00000 0.00002 0.00002 -3.14095 D3 3.14097 0.00000 0.00000 -0.00002 -0.00002 3.14095 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00786 -0.00001 0.00000 -0.00006 -0.00006 -1.00793 D6 3.12549 0.00000 0.00000 -0.00008 -0.00008 3.12540 D7 0.99724 0.00000 0.00000 -0.00002 -0.00002 0.99722 D8 2.13433 0.00000 0.00000 -0.00004 -0.00004 2.13429 D9 -0.01550 0.00000 0.00000 -0.00006 -0.00006 -0.01556 D10 -2.14375 0.00000 0.00000 0.00000 0.00000 -2.14375 D11 1.00786 0.00001 0.00000 0.00006 0.00006 1.00793 D12 -3.12549 0.00000 0.00000 0.00008 0.00008 -3.12540 D13 -0.99724 0.00000 0.00000 0.00002 0.00002 -0.99722 D14 -2.13433 0.00000 0.00000 0.00004 0.00004 -2.13429 D15 0.01550 0.00000 0.00000 0.00006 0.00006 0.01556 D16 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 D17 -0.95470 -0.00001 0.00000 -0.00006 -0.00006 -0.95476 D18 1.16849 0.00000 0.00000 -0.00005 -0.00005 1.16844 D19 -3.07820 0.00000 0.00000 0.00000 0.00000 -3.07820 D20 -3.12042 0.00000 0.00000 0.00000 0.00000 -3.12043 D21 -0.99724 0.00000 0.00000 0.00001 0.00001 -0.99723 D22 1.03926 0.00000 0.00000 0.00006 0.00006 1.03932 D23 1.08166 -0.00001 0.00000 -0.00012 -0.00012 1.08154 D24 -3.07834 0.00000 0.00000 -0.00010 -0.00010 -3.07844 D25 -1.04184 0.00000 0.00000 -0.00006 -0.00006 -1.04190 D26 0.94640 0.00000 0.00000 0.00003 0.00003 0.94642 D27 3.09240 0.00000 0.00000 0.00003 0.00003 3.09243 D28 -1.09596 0.00000 0.00000 -0.00002 -0.00002 -1.09597 D29 -1.08326 0.00000 0.00000 0.00005 0.00005 -1.08320 D30 1.06275 0.00000 0.00000 0.00005 0.00005 1.06280 D31 -3.12561 0.00000 0.00000 0.00001 0.00001 -3.12560 D32 3.10408 0.00000 0.00000 -0.00008 -0.00008 3.10400 D33 -1.03309 0.00000 0.00000 -0.00008 -0.00008 -1.03318 D34 1.06173 0.00000 0.00000 -0.00013 -0.00013 1.06160 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.10462 0.00000 0.00000 0.00001 0.00001 2.10463 D37 -2.10980 0.00000 0.00000 0.00004 0.00004 -2.10976 D38 -2.10462 0.00000 0.00000 -0.00001 -0.00001 -2.10463 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06876 0.00000 0.00000 0.00003 0.00003 2.06879 D41 2.10980 0.00000 0.00000 -0.00004 -0.00004 2.10976 D42 -2.06876 0.00000 0.00000 -0.00003 -0.00003 -2.06879 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95470 0.00001 0.00000 0.00006 0.00006 0.95476 D45 3.12043 0.00000 0.00000 0.00000 0.00000 3.12043 D46 -1.08166 0.00001 0.00000 0.00012 0.00012 -1.08154 D47 -1.16848 0.00000 0.00000 0.00005 0.00005 -1.16844 D48 0.99724 0.00000 0.00000 -0.00001 -0.00001 0.99723 D49 3.07834 0.00000 0.00000 0.00010 0.00010 3.07844 D50 3.07820 0.00000 0.00000 0.00000 0.00000 3.07820 D51 -1.03926 0.00000 0.00000 -0.00006 -0.00006 -1.03932 D52 1.04184 0.00000 0.00000 0.00006 0.00006 1.04190 D53 -0.94639 0.00000 0.00000 -0.00003 -0.00003 -0.94642 D54 -3.09240 0.00000 0.00000 -0.00003 -0.00003 -3.09243 D55 1.09596 0.00000 0.00000 0.00002 0.00002 1.09597 D56 1.08326 0.00000 0.00000 -0.00005 -0.00005 1.08320 D57 -1.06275 0.00000 0.00000 -0.00005 -0.00005 -1.06280 D58 3.12561 0.00000 0.00000 -0.00001 -0.00001 3.12560 D59 -3.10408 0.00000 0.00000 0.00008 0.00008 -3.10400 D60 1.03309 0.00000 0.00000 0.00008 0.00008 1.03318 D61 -1.06173 0.00000 0.00000 0.00013 0.00013 -1.06160 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11863 0.00000 0.00000 -0.00001 -0.00001 -2.11864 D64 2.13705 0.00000 0.00000 -0.00007 -0.00007 2.13699 D65 2.11863 0.00000 0.00000 0.00001 0.00001 2.11864 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02750 0.00000 0.00000 -0.00006 -0.00006 -2.02756 D68 -2.13705 0.00000 0.00000 0.00007 0.00007 -2.13699 D69 2.02750 0.00000 0.00000 0.00006 0.00006 2.02756 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86133 -0.00001 0.00000 -0.00048 -0.00048 -1.86181 D72 0.22709 0.00000 0.00000 -0.00042 -0.00042 0.22667 D73 2.30836 -0.00001 0.00000 -0.00041 -0.00041 2.30795 D74 1.86133 0.00001 0.00000 0.00048 0.00048 1.86181 D75 -0.22709 0.00000 0.00000 0.00042 0.00042 -0.22667 D76 -2.30836 0.00001 0.00000 0.00041 0.00041 -2.30795 D77 -2.43888 -0.00001 0.00000 0.00042 0.00042 -2.43846 D78 1.73318 0.00000 0.00000 0.00067 0.00067 1.73386 D79 -0.37904 0.00001 0.00000 0.00071 0.00071 -0.37833 D80 2.43888 0.00001 0.00000 -0.00042 -0.00042 2.43846 D81 -1.73319 0.00000 0.00000 -0.00067 -0.00067 -1.73386 D82 0.37903 -0.00001 0.00000 -0.00070 -0.00070 0.37833 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001352 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-5.427494D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3386 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5109 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5109 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5571 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0933 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5556 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0933 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0966 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5571 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0933 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0966 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0933 -DE/DX = 0.0 ! ! R16 R(6,15) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5537 -DE/DX = -0.0001 ! ! R18 R(15,18) 1.0969 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4251 -DE/DX = 0.0001 ! ! R20 R(16,19) 1.0969 -DE/DX = 0.0 ! ! R21 R(16,23) 1.4251 -DE/DX = 0.0001 ! ! R22 R(17,20) 1.0969 -DE/DX = 0.0 ! ! R23 R(17,21) 1.1 -DE/DX = 0.0 ! ! R24 R(17,22) 1.414 -DE/DX = 0.0 ! ! R25 R(17,23) 1.414 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4383 -DE/DX = 0.0 ! ! A2 A(2,1,9) 124.0059 -DE/DX = 0.0 ! ! A3 A(6,1,9) 121.5558 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4383 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0059 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5558 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2626 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.5807 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.8333 -DE/DX = 0.0 ! ! A10 A(4,3,7) 111.069 -DE/DX = 0.0 ! ! A11 A(4,3,16) 106.083 -DE/DX = 0.0 ! ! A12 A(7,3,16) 109.7771 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3744 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2309 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.5433 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9848 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.8398 -DE/DX = 0.0 ! ! A18 A(10,4,11) 106.821 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3744 -DE/DX = 0.0 ! ! A20 A(4,5,12) 110.9848 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.8398 -DE/DX = 0.0 ! ! A22 A(6,5,12) 109.2309 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.5433 -DE/DX = 0.0 ! ! A24 A(12,5,13) 106.821 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2626 -DE/DX = 0.0 ! ! A26 A(1,6,14) 112.5807 -DE/DX = 0.0 ! ! A27 A(1,6,15) 108.8333 -DE/DX = 0.0 ! ! A28 A(5,6,14) 111.069 -DE/DX = 0.0 ! ! A29 A(5,6,15) 106.083 -DE/DX = 0.0 ! ! A30 A(14,6,15) 109.7771 -DE/DX = 0.0 ! ! A31 A(6,15,16) 109.5121 -DE/DX = 0.0 ! ! A32 A(6,15,18) 109.3087 -DE/DX = 0.0 ! ! A33 A(6,15,22) 113.7422 -DE/DX = 0.0 ! ! A34 A(16,15,18) 111.9307 -DE/DX = 0.0 ! ! A35 A(16,15,22) 104.9199 -DE/DX = 0.0 ! ! A36 A(18,15,22) 107.4053 -DE/DX = 0.0 ! ! A37 A(3,16,15) 109.5121 -DE/DX = 0.0 ! ! A38 A(3,16,19) 109.3087 -DE/DX = 0.0 ! ! A39 A(3,16,23) 113.7422 -DE/DX = 0.0 ! ! A40 A(15,16,19) 111.9307 -DE/DX = 0.0 ! ! A41 A(15,16,23) 104.9199 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.4053 -DE/DX = 0.0 ! ! A43 A(20,17,21) 110.0316 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.8526 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.8526 -DE/DX = 0.0 ! ! A46 A(21,17,22) 110.5347 -DE/DX = 0.0 ! ! A47 A(21,17,23) 110.5347 -DE/DX = 0.0 ! ! A48 A(22,17,23) 107.9785 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.734 -DE/DX = 0.0 ! ! A50 A(16,23,17) 108.734 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9646 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 179.9646 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.7462 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 179.0772 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 57.1376 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) 122.2883 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) -0.8884 -DE/DX = 0.0 ! ! D10 D(9,1,6,15) -122.8279 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.7462 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -179.0772 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -57.1376 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.2883 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 0.8884 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 122.8279 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7004 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 66.9493 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -176.368 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -178.7872 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -57.1375 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 59.5452 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 61.9745 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -176.3758 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -59.6931 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) 54.2245 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 177.1817 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -62.7938 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) -62.0661 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 60.8911 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -179.0843 -DE/DX = 0.0 ! ! D32 D(7,3,16,15) 177.8509 -DE/DX = 0.0 ! ! D33 D(7,3,16,19) -59.1919 -DE/DX = 0.0 ! ! D34 D(7,3,16,23) 60.8327 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,12) 120.5859 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.8828 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.586 -DE/DX = 0.0 ! ! D39 D(10,4,5,12) -0.0001 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 118.5313 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 120.8827 -DE/DX = 0.0 ! ! D42 D(11,4,5,12) -118.5314 -DE/DX = 0.0 ! ! D43 D(11,4,5,13) -0.0001 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7004 -DE/DX = 0.0 ! ! D45 D(4,5,6,14) 178.7872 -DE/DX = 0.0 ! ! D46 D(4,5,6,15) -61.9745 -DE/DX = 0.0 ! ! D47 D(12,5,6,1) -66.9492 -DE/DX = 0.0 ! ! D48 D(12,5,6,14) 57.1376 -DE/DX = 0.0 ! ! D49 D(12,5,6,15) 176.3759 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 176.3681 -DE/DX = 0.0 ! ! D51 D(13,5,6,14) -59.5451 -DE/DX = 0.0 ! ! D52 D(13,5,6,15) 59.6932 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) -54.2244 -DE/DX = 0.0 ! ! D54 D(1,6,15,18) -177.1816 -DE/DX = 0.0 ! ! D55 D(1,6,15,22) 62.7938 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) 62.0661 -DE/DX = 0.0 ! ! D57 D(5,6,15,18) -60.8911 -DE/DX = 0.0 ! ! D58 D(5,6,15,22) 179.0843 -DE/DX = 0.0 ! ! D59 D(14,6,15,16) -177.8509 -DE/DX = 0.0 ! ! D60 D(14,6,15,18) 59.1919 -DE/DX = 0.0 ! ! D61 D(14,6,15,22) -60.8326 -DE/DX = 0.0 ! ! D62 D(6,15,16,3) 0.0 -DE/DX = 0.0 ! ! D63 D(6,15,16,19) -121.3888 -DE/DX = 0.0 ! ! D64 D(6,15,16,23) 122.444 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 121.3887 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -116.1673 -DE/DX = 0.0 ! ! D68 D(22,15,16,3) -122.444 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 116.1672 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0 -DE/DX = 0.0 ! ! D71 D(6,15,22,17) -106.6465 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 13.0112 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 132.2592 -DE/DX = 0.0 ! ! D74 D(3,16,23,17) 106.6465 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -13.0111 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -132.2591 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -139.7374 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 99.3041 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -21.7171 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 139.7374 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -99.3042 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 14:34:42 2017.