Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1460. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\endo_product_B3LYP_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.99972 0.66713 0.50752 H -2.74049 1.2583 1.05612 C -2.00058 -0.66455 0.50756 H -2.7421 -1.25475 1.05618 C -1.00129 -1.47976 -0.24658 C 0.1988 -0.77894 -0.85001 H 0.30617 -1.14783 -1.89864 C 0.1998 0.77864 -0.85005 H 0.30763 1.14735 -1.8987 C -0.99939 1.48103 -0.24665 O -1.1519 -2.67599 -0.37003 O -1.14848 2.67744 -0.37016 C 1.51227 1.13437 -0.05368 C 1.28995 0.67214 1.38914 C 1.28909 -0.67371 1.38918 C 1.51082 -1.1363 -0.05362 H 1.84806 2.1665 -0.18776 H 1.15697 1.36268 2.19758 H 1.15522 -1.36404 2.19766 H 1.84528 -2.16887 -0.18764 C 2.46043 -0.00159 -0.55909 H 2.63822 -0.00173 -1.63941 H 3.4408 -0.0022 -0.06561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 estimate D2E/DX2 ! ! R2 R(1,3) 1.3317 estimate D2E/DX2 ! ! R3 R(1,10) 1.4939 estimate D2E/DX2 ! ! R4 R(3,4) 1.0951 estimate D2E/DX2 ! ! R5 R(3,5) 1.4939 estimate D2E/DX2 ! ! R6 R(5,6) 1.5151 estimate D2E/DX2 ! ! R7 R(5,11) 1.212 estimate D2E/DX2 ! ! R8 R(6,7) 1.1168 estimate D2E/DX2 ! ! R9 R(6,8) 1.5576 estimate D2E/DX2 ! ! R10 R(6,16) 1.5759 estimate D2E/DX2 ! ! R11 R(8,9) 1.1168 estimate D2E/DX2 ! ! R12 R(8,10) 1.5151 estimate D2E/DX2 ! ! R13 R(8,13) 1.5759 estimate D2E/DX2 ! ! R14 R(10,12) 1.212 estimate D2E/DX2 ! ! R15 R(13,14) 1.5313 estimate D2E/DX2 ! ! R16 R(13,17) 1.0936 estimate D2E/DX2 ! ! R17 R(13,21) 1.5636 estimate D2E/DX2 ! ! R18 R(14,15) 1.3459 estimate D2E/DX2 ! ! R19 R(14,18) 1.0715 estimate D2E/DX2 ! ! R20 R(15,16) 1.5313 estimate D2E/DX2 ! ! R21 R(15,19) 1.0715 estimate D2E/DX2 ! ! R22 R(16,20) 1.0936 estimate D2E/DX2 ! ! R23 R(16,21) 1.5636 estimate D2E/DX2 ! ! R24 R(21,22) 1.0948 estimate D2E/DX2 ! ! R25 R(21,23) 1.0976 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.6433 estimate D2E/DX2 ! ! A2 A(2,1,10) 114.3139 estimate D2E/DX2 ! ! A3 A(3,1,10) 123.041 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.6433 estimate D2E/DX2 ! ! A5 A(1,3,5) 123.041 estimate D2E/DX2 ! ! A6 A(4,3,5) 114.3139 estimate D2E/DX2 ! ! A7 A(3,5,6) 118.5852 estimate D2E/DX2 ! ! A8 A(3,5,11) 120.4563 estimate D2E/DX2 ! ! A9 A(6,5,11) 120.9585 estimate D2E/DX2 ! ! A10 A(5,6,7) 107.2974 estimate D2E/DX2 ! ! A11 A(5,6,8) 117.5859 estimate D2E/DX2 ! ! A12 A(5,6,16) 110.6891 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.2826 estimate D2E/DX2 ! ! A14 A(7,6,16) 108.6371 estimate D2E/DX2 ! ! A15 A(8,6,16) 103.0767 estimate D2E/DX2 ! ! A16 A(6,8,9) 109.2827 estimate D2E/DX2 ! ! A17 A(6,8,10) 117.5858 estimate D2E/DX2 ! ! A18 A(6,8,13) 103.0767 estimate D2E/DX2 ! ! A19 A(9,8,10) 107.2974 estimate D2E/DX2 ! ! A20 A(9,8,13) 108.6372 estimate D2E/DX2 ! ! A21 A(10,8,13) 110.689 estimate D2E/DX2 ! ! A22 A(1,10,8) 118.5852 estimate D2E/DX2 ! ! A23 A(1,10,12) 120.4563 estimate D2E/DX2 ! ! A24 A(8,10,12) 120.9585 estimate D2E/DX2 ! ! A25 A(8,13,14) 106.6848 estimate D2E/DX2 ! ! A26 A(8,13,17) 114.0046 estimate D2E/DX2 ! ! A27 A(8,13,21) 100.2358 estimate D2E/DX2 ! ! A28 A(14,13,17) 116.4217 estimate D2E/DX2 ! ! A29 A(14,13,21) 99.98 estimate D2E/DX2 ! ! A30 A(17,13,21) 117.3761 estimate D2E/DX2 ! ! A31 A(13,14,15) 107.5762 estimate D2E/DX2 ! ! A32 A(13,14,18) 122.303 estimate D2E/DX2 ! ! A33 A(15,14,18) 130.1179 estimate D2E/DX2 ! ! A34 A(14,15,16) 107.5763 estimate D2E/DX2 ! ! A35 A(14,15,19) 130.1179 estimate D2E/DX2 ! ! A36 A(16,15,19) 122.3029 estimate D2E/DX2 ! ! A37 A(6,16,15) 106.6848 estimate D2E/DX2 ! ! A38 A(6,16,20) 114.0046 estimate D2E/DX2 ! ! A39 A(6,16,21) 100.2357 estimate D2E/DX2 ! ! A40 A(15,16,20) 116.4217 estimate D2E/DX2 ! ! A41 A(15,16,21) 99.98 estimate D2E/DX2 ! ! A42 A(20,16,21) 117.3761 estimate D2E/DX2 ! ! A43 A(13,21,16) 93.1212 estimate D2E/DX2 ! ! A44 A(13,21,22) 114.6773 estimate D2E/DX2 ! ! A45 A(13,21,23) 113.3733 estimate D2E/DX2 ! ! A46 A(16,21,22) 114.6774 estimate D2E/DX2 ! ! A47 A(16,21,23) 113.3734 estimate D2E/DX2 ! ! A48 A(22,21,23) 107.374 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.4822 estimate D2E/DX2 ! ! D3 D(10,1,3,4) -179.4822 estimate D2E/DX2 ! ! D4 D(10,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,10,8) 170.056 estimate D2E/DX2 ! ! D6 D(2,1,10,12) -9.9339 estimate D2E/DX2 ! ! D7 D(3,1,10,8) -10.4224 estimate D2E/DX2 ! ! D8 D(3,1,10,12) 169.5876 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 10.4225 estimate D2E/DX2 ! ! D10 D(1,3,5,11) -169.5874 estimate D2E/DX2 ! ! D11 D(4,3,5,6) -170.0559 estimate D2E/DX2 ! ! D12 D(4,3,5,11) 9.9342 estimate D2E/DX2 ! ! D13 D(3,5,6,7) -133.4209 estimate D2E/DX2 ! ! D14 D(3,5,6,8) -9.852 estimate D2E/DX2 ! ! D15 D(3,5,6,16) 108.1943 estimate D2E/DX2 ! ! D16 D(11,5,6,7) 46.589 estimate D2E/DX2 ! ! D17 D(11,5,6,8) 170.1579 estimate D2E/DX2 ! ! D18 D(11,5,6,16) -71.7957 estimate D2E/DX2 ! ! D19 D(5,6,8,9) -122.5607 estimate D2E/DX2 ! ! D20 D(5,6,8,10) 0.0003 estimate D2E/DX2 ! ! D21 D(5,6,8,13) 122.045 estimate D2E/DX2 ! ! D22 D(7,6,8,9) 0.0003 estimate D2E/DX2 ! ! D23 D(7,6,8,10) 122.5612 estimate D2E/DX2 ! ! D24 D(7,6,8,13) -115.394 estimate D2E/DX2 ! ! D25 D(16,6,8,9) 115.3945 estimate D2E/DX2 ! ! D26 D(16,6,8,10) -122.0446 estimate D2E/DX2 ! ! D27 D(16,6,8,13) 0.0002 estimate D2E/DX2 ! ! D28 D(5,6,16,15) -59.7343 estimate D2E/DX2 ! ! D29 D(5,6,16,20) 70.2058 estimate D2E/DX2 ! ! D30 D(5,6,16,21) -163.501 estimate D2E/DX2 ! ! D31 D(7,6,16,15) -177.3011 estimate D2E/DX2 ! ! D32 D(7,6,16,20) -47.361 estimate D2E/DX2 ! ! D33 D(7,6,16,21) 78.9322 estimate D2E/DX2 ! ! D34 D(8,6,16,15) 66.8424 estimate D2E/DX2 ! ! D35 D(8,6,16,20) -163.2175 estimate D2E/DX2 ! ! D36 D(8,6,16,21) -36.9243 estimate D2E/DX2 ! ! D37 D(6,8,10,1) 9.8516 estimate D2E/DX2 ! ! D38 D(6,8,10,12) -170.1585 estimate D2E/DX2 ! ! D39 D(9,8,10,1) 133.4206 estimate D2E/DX2 ! ! D40 D(9,8,10,12) -46.5895 estimate D2E/DX2 ! ! D41 D(13,8,10,1) -108.1947 estimate D2E/DX2 ! ! D42 D(13,8,10,12) 71.7953 estimate D2E/DX2 ! ! D43 D(6,8,13,14) -66.8427 estimate D2E/DX2 ! ! D44 D(6,8,13,17) 163.2172 estimate D2E/DX2 ! ! D45 D(6,8,13,21) 36.924 estimate D2E/DX2 ! ! D46 D(9,8,13,14) 177.3007 estimate D2E/DX2 ! ! D47 D(9,8,13,17) 47.3606 estimate D2E/DX2 ! ! D48 D(9,8,13,21) -78.9326 estimate D2E/DX2 ! ! D49 D(10,8,13,14) 59.7339 estimate D2E/DX2 ! ! D50 D(10,8,13,17) -70.2062 estimate D2E/DX2 ! ! D51 D(10,8,13,21) 163.5006 estimate D2E/DX2 ! ! D52 D(8,13,14,15) 69.958 estimate D2E/DX2 ! ! D53 D(8,13,14,18) -109.4781 estimate D2E/DX2 ! ! D54 D(17,13,14,15) -161.4953 estimate D2E/DX2 ! ! D55 D(17,13,14,18) 19.0686 estimate D2E/DX2 ! ! D56 D(21,13,14,15) -33.9935 estimate D2E/DX2 ! ! D57 D(21,13,14,18) 146.5704 estimate D2E/DX2 ! ! D58 D(8,13,21,16) -58.3273 estimate D2E/DX2 ! ! D59 D(8,13,21,22) 60.6988 estimate D2E/DX2 ! ! D60 D(8,13,21,23) -175.482 estimate D2E/DX2 ! ! D61 D(14,13,21,16) 50.8205 estimate D2E/DX2 ! ! D62 D(14,13,21,22) 169.8466 estimate D2E/DX2 ! ! D63 D(14,13,21,23) -66.3342 estimate D2E/DX2 ! ! D64 D(17,13,21,16) 177.684 estimate D2E/DX2 ! ! D65 D(17,13,21,22) -63.2899 estimate D2E/DX2 ! ! D66 D(17,13,21,23) 60.5293 estimate D2E/DX2 ! ! D67 D(13,14,15,16) 0.0001 estimate D2E/DX2 ! ! D68 D(13,14,15,19) -179.3768 estimate D2E/DX2 ! ! D69 D(18,14,15,16) 179.3768 estimate D2E/DX2 ! ! D70 D(18,14,15,19) 0.0 estimate D2E/DX2 ! ! D71 D(14,15,16,6) -69.9581 estimate D2E/DX2 ! ! D72 D(14,15,16,20) 161.4952 estimate D2E/DX2 ! ! D73 D(14,15,16,21) 33.9934 estimate D2E/DX2 ! ! D74 D(19,15,16,6) 109.4781 estimate D2E/DX2 ! ! D75 D(19,15,16,20) -19.0686 estimate D2E/DX2 ! ! D76 D(19,15,16,21) -146.5704 estimate D2E/DX2 ! ! D77 D(6,16,21,13) 58.3273 estimate D2E/DX2 ! ! D78 D(6,16,21,22) -60.6987 estimate D2E/DX2 ! ! D79 D(6,16,21,23) 175.4821 estimate D2E/DX2 ! ! D80 D(15,16,21,13) -50.8205 estimate D2E/DX2 ! ! D81 D(15,16,21,22) -169.8465 estimate D2E/DX2 ! ! D82 D(15,16,21,23) 66.3343 estimate D2E/DX2 ! ! D83 D(20,16,21,13) -177.684 estimate D2E/DX2 ! ! D84 D(20,16,21,22) 63.29 estimate D2E/DX2 ! ! D85 D(20,16,21,23) -60.5292 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 -1.999723 0.667127 0.507524 2 1 0 -2.740492 1.258303 1.056117 3 6 0 -2.000575 -0.664549 0.507555 4 1 0 -2.742099 -1.254752 1.056176 5 6 0 -1.001286 -1.479762 -0.246579 6 6 0 0.198804 -0.778940 -0.850010 7 1 0 0.306173 -1.147834 -1.898642 8 6 0 0.199799 0.778641 -0.850050 9 1 0 0.307634 1.147345 -1.898701 10 6 0 -0.999392 1.481026 -0.246649 11 8 0 -1.151903 -2.675988 -0.370034 12 8 0 -1.148477 2.677438 -0.370156 13 6 0 1.512267 1.134369 -0.053683 14 6 0 1.289950 0.672143 1.389142 15 6 0 1.289088 -0.673712 1.389179 16 6 0 1.510815 -1.136303 -0.053620 17 1 0 1.848057 2.166501 -0.187759 18 1 0 1.156968 1.362682 2.197582 19 1 0 1.155222 -1.364036 2.197657 20 1 0 1.845284 -2.168871 -0.187638 21 6 0 2.460433 -0.001588 -0.559094 22 1 0 2.638216 -0.001731 -1.639410 23 1 0 3.440799 -0.002201 -0.065610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095072 0.000000 3 C 1.331676 2.132078 0.000000 4 H 2.132079 2.513056 1.095072 0.000000 5 C 2.484890 3.495548 1.493944 2.185916 0.000000 6 C 2.961001 4.052547 2.587148 3.536786 1.515090 7 H 3.794848 4.878756 3.368150 4.246686 2.132824 8 C 2.587149 3.536787 2.961002 4.052548 2.628149 9 H 3.368149 4.246685 3.794846 4.878754 3.368155 10 C 1.493945 2.185917 2.484891 3.495549 2.960789 11 O 3.558838 4.476178 2.352933 2.565679 1.211975 12 O 2.352933 2.565679 3.558838 4.476178 4.161640 13 C 3.587108 4.396928 3.986371 5.003930 3.631644 14 C 3.405763 4.086435 3.659439 4.481206 3.543450 15 C 3.659432 4.481197 3.405764 4.086437 2.927667 16 C 3.986367 5.003925 3.587106 4.396926 2.542803 17 H 4.187714 4.840127 4.828071 5.858488 4.627899 18 H 3.647573 4.062515 4.115329 4.832855 4.325676 19 H 4.115319 4.832842 3.647572 4.062516 3.261627 20 H 4.828065 5.858480 4.187709 4.840121 2.929387 21 C 4.634420 5.589799 4.634420 5.589799 3.777057 22 H 5.154336 6.146873 5.154335 6.146872 4.167797 23 H 5.511421 6.407457 5.511422 6.407458 4.684875 6 7 8 9 10 6 C 0.000000 7 H 1.116799 0.000000 8 C 1.557581 2.195943 0.000000 9 H 2.195944 2.295179 1.116799 0.000000 10 C 2.628148 3.368158 1.515090 2.132823 0.000000 11 O 2.377725 2.607275 3.740585 4.368632 4.161640 12 O 3.740585 4.368636 2.377725 2.607277 1.211974 13 C 2.453584 3.172852 1.575854 2.203497 2.542801 14 C 2.882715 3.884541 2.492740 3.464199 2.927660 15 C 2.492741 3.464200 2.882712 3.884541 3.543440 16 C 1.575855 2.203498 2.453584 3.172856 3.631640 17 H 3.440092 4.036006 2.254227 2.517718 2.929387 18 H 3.846094 4.879098 3.247358 4.188946 3.261619 19 H 3.247360 4.188949 3.846091 4.879097 4.325664 20 H 2.254227 2.517720 3.440093 4.036012 4.627895 21 C 2.409123 2.783721 2.409124 2.783727 3.777056 22 H 2.679167 2.611356 2.679169 2.611364 4.167798 23 H 3.424783 3.807671 3.424783 3.807677 4.684873 11 12 13 14 15 11 O 0.000000 12 O 5.353427 0.000000 13 C 4.660118 3.092050 0.000000 14 C 4.501925 3.614175 1.531281 0.000000 15 C 3.614191 4.501909 2.323966 1.345855 0.000000 16 C 3.092057 4.660113 2.270672 2.323967 1.531281 17 H 5.699358 3.045249 1.093631 2.243035 3.296360 18 H 5.313604 3.692823 2.290537 1.071496 2.194965 19 H 3.692842 5.313587 3.382017 2.194965 1.071496 20 H 3.045253 5.699353 3.322685 3.296360 2.243035 21 C 4.498570 4.498567 1.563604 2.370563 2.370563 22 H 4.809155 4.809158 2.252335 3.382906 3.382906 23 H 5.323037 5.323032 2.238564 2.682759 2.682759 16 17 18 19 20 16 C 0.000000 17 H 3.322686 0.000000 18 H 3.382018 2.610284 0.000000 19 H 2.290536 4.316818 2.726719 0.000000 20 H 1.093630 4.335373 4.316818 2.610283 0.000000 21 C 1.563604 2.283310 3.340586 3.340586 2.283310 22 H 2.252336 2.726329 4.333385 4.333385 2.726331 23 H 2.238564 2.693514 3.492968 3.492969 2.693514 21 22 23 21 C 0.000000 22 H 1.094847 0.000000 23 H 1.097563 1.766631 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.036577 0.665876 0.513792 2 1 0 -2.775113 1.256580 1.065894 3 6 0 -2.036603 -0.665801 0.513793 4 1 0 -2.775161 -1.256476 1.065896 5 6 0 -1.040383 -1.480376 -0.245075 6 6 0 0.156408 -0.778797 -0.854152 7 1 0 0.259050 -1.147600 -1.903289 8 6 0 0.156436 0.778785 -0.854157 9 1 0 0.259087 1.147579 -1.903296 10 6 0 -1.040326 1.480412 -0.245078 11 8 0 -1.190840 -2.676693 -0.367848 12 8 0 -1.190735 2.676734 -0.367849 13 6 0 1.472431 1.135309 -0.063990 14 6 0 1.257221 0.672912 1.379857 15 6 0 1.257194 -0.672943 1.379864 16 6 0 1.472388 -1.135364 -0.063979 17 1 0 1.806944 2.167652 -0.199625 18 1 0 1.127632 1.363351 2.188934 19 1 0 1.127577 -1.363368 2.188948 20 1 0 1.806860 -2.167721 -0.199602 21 6 0 2.418903 -0.000048 -0.573905 22 1 0 2.591580 -0.000057 -1.655049 23 1 0 3.401590 -0.000064 -0.085058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0772841 1.0615514 0.6804993 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.848573380681 1.258322672348 0.970925632083 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.848573380681 1.258322672348 0.970925632083 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.848573380681 1.258322672348 0.970925632083 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.848573380681 1.258322672348 0.970925632083 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.244202775734 2.374591386249 2.014247078493 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -5.244202775734 2.374591386249 2.014247078493 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -3.848622331525 -1.258180780644 0.970927583963 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -3.848622331525 -1.258180780644 0.970927583963 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -3.848622331525 -1.258180780644 0.970927583963 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -3.848622331525 -1.258180780644 0.970927583963 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -5.244293559569 -2.374395292023 2.014251696951 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -5.244293559569 -2.374395292023 2.014251696951 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.966039082613 -2.797506154437 -0.463124734633 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -1.966039082613 -2.797506154437 -0.463124734633 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -1.966039082613 -2.797506154437 -0.463124734633 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.966039082613 -2.797506154437 -0.463124734633 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 0.295567434422 -1.471712163719 -1.614112562005 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 18 SP 3 bf 51 - 54 0.295567434422 -1.471712163719 -1.614112562005 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 19 SP 1 bf 55 - 58 0.295567434422 -1.471712163719 -1.614112562005 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 0.295567434422 -1.471712163719 -1.614112562005 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.489532736241 -2.168650020481 -3.596694177964 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.489532736241 -2.168650020481 -3.596694177964 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 0.295621759043 1.471689957093 -1.614121901026 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 C8 Shell 24 SP 3 bf 68 - 71 0.295621759043 1.471689957093 -1.614121901026 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 C8 Shell 25 SP 1 bf 72 - 75 0.295621759043 1.471689957093 -1.614121901026 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 0.295621759043 1.471689957093 -1.614121901026 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 0.489602986380 2.168610595036 -3.596708002545 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 0.489602986380 2.168610595036 -3.596708002545 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.965930820540 2.797573448388 -0.463131105027 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 C10 Shell 30 SP 3 bf 85 - 88 -1.965930820540 2.797573448388 -0.463131105027 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 C10 Shell 31 SP 1 bf 89 - 92 -1.965930820540 2.797573448388 -0.463131105027 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.965930820540 2.797573448388 -0.463131105027 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 -2.250360960598 -5.058216544701 -0.695131185307 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 O11 Shell 34 SP 3 bf 100 - 103 -2.250360960598 -5.058216544701 -0.695131185307 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 O11 Shell 35 SP 1 bf 104 - 107 -2.250360960598 -5.058216544701 -0.695131185307 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 -2.250360960598 -5.058216544701 -0.695131185307 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 -2.250162444401 5.058294540276 -0.695134085141 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 O12 Shell 38 SP 3 bf 115 - 118 -2.250162444401 5.058294540276 -0.695134085141 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 O12 Shell 39 SP 1 bf 119 - 122 -2.250162444401 5.058294540276 -0.695134085141 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 -2.250162444401 5.058294540276 -0.695134085141 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 2.782492146386 2.145422891318 -0.120924409329 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 C13 Shell 42 SP 3 bf 130 - 133 2.782492146386 2.145422891318 -0.120924409329 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 C13 Shell 43 SP 1 bf 134 - 137 2.782492146386 2.145422891318 -0.120924409329 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 2.782492146386 2.145422891318 -0.120924409329 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 2.375802764184 1.271620285209 2.607551930399 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 C14 Shell 46 SP 3 bf 145 - 148 2.375802764184 1.271620285209 2.607551930399 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 C14 Shell 47 SP 1 bf 149 - 152 2.375802764184 1.271620285209 2.607551930399 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 2.375802764184 1.271620285209 2.607551930399 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 2.375751588467 -1.271677601438 2.607564625842 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 160 - 163 2.375751588467 -1.271677601438 2.607564625842 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 164 - 167 2.375751588467 -1.271677601438 2.607564625842 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 2.375751588467 -1.271677601438 2.607564625842 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 174 - 174 2.782410215693 -2.145526204403 -0.120901924140 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 175 - 178 2.782410215693 -2.145526204403 -0.120901924140 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 179 - 182 2.782410215693 -2.145526204403 -0.120901924140 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 183 - 188 2.782410215693 -2.145526204403 -0.120901924140 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 189 - 189 3.414629257304 4.096268690703 -0.377236823994 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 190 - 190 3.414629257304 4.096268690703 -0.377236823994 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 59 S 3 bf 191 - 191 2.130914903490 2.576359217369 4.136485714957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 60 S 1 bf 192 - 192 2.130914903490 2.576359217369 4.136485714957 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 61 S 3 bf 193 - 193 2.130812018868 -2.576392101470 4.136511503294 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 62 S 1 bf 194 - 194 2.130812018868 -2.576392101470 4.136511503294 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 63 S 3 bf 195 - 195 3.414471491572 -4.096398750907 -0.377192536303 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 64 S 1 bf 196 - 196 3.414471491572 -4.096398750907 -0.377192536303 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 65 S 6 bf 197 - 197 4.571064689562 -0.000091234704 -1.084522640226 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 66 SP 3 bf 198 - 201 4.571064689562 -0.000091234704 -1.084522640226 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 67 SP 1 bf 202 - 205 4.571064689562 -0.000091234704 -1.084522640226 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 68 D 1 bf 206 - 211 4.571064689562 -0.000091234704 -1.084522640226 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 69 S 3 bf 212 - 212 4.897376566907 -0.000106927249 -3.127588576231 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 70 S 1 bf 213 - 213 4.897376566907 -0.000106927249 -3.127588576231 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 6.428073720145 -0.000121451891 -0.160736688486 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 6.428073720145 -0.000121451891 -0.160736688486 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 790.7766512478 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= 215 RedAO= T EigKep= 6.65D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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. 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) = -575.572633682 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0093 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14659 -19.14659 -10.28362 -10.28361 -10.22212 Alpha occ. eigenvalues -- -10.22123 -10.21185 -10.21184 -10.21146 -10.21129 Alpha occ. eigenvalues -- -10.19807 -10.19564 -10.19484 -1.05171 -1.05005 Alpha occ. eigenvalues -- -0.89651 -0.82653 -0.76546 -0.74474 -0.71314 Alpha occ. eigenvalues -- -0.67549 -0.62133 -0.59359 -0.57049 -0.54215 Alpha occ. eigenvalues -- -0.53371 -0.50149 -0.48167 -0.47012 -0.46836 Alpha occ. eigenvalues -- -0.44338 -0.43025 -0.41650 -0.41266 -0.39730 Alpha occ. eigenvalues -- -0.38987 -0.37616 -0.37612 -0.35969 -0.34677 Alpha occ. eigenvalues -- -0.33925 -0.31688 -0.29894 -0.25989 -0.25192 Alpha occ. eigenvalues -- -0.24954 Alpha virt. eigenvalues -- -0.08943 -0.00981 0.00121 0.07550 0.07870 Alpha virt. eigenvalues -- 0.10540 0.12224 0.12719 0.14941 0.15228 Alpha virt. eigenvalues -- 0.16019 0.16371 0.16624 0.17502 0.17635 Alpha virt. eigenvalues -- 0.19089 0.19539 0.20937 0.23090 0.23879 Alpha virt. eigenvalues -- 0.27388 0.28988 0.29693 0.30968 0.32346 Alpha virt. eigenvalues -- 0.35137 0.37670 0.43312 0.43729 0.47928 Alpha virt. eigenvalues -- 0.48674 0.50377 0.52768 0.55094 0.55228 Alpha virt. eigenvalues -- 0.56965 0.58553 0.58677 0.60164 0.61032 Alpha virt. eigenvalues -- 0.61248 0.62584 0.63284 0.66049 0.66870 Alpha virt. eigenvalues -- 0.66918 0.68819 0.70509 0.71401 0.74282 Alpha virt. eigenvalues -- 0.75729 0.77417 0.79364 0.81203 0.81319 Alpha virt. eigenvalues -- 0.82390 0.82649 0.83854 0.84490 0.85045 Alpha virt. eigenvalues -- 0.86424 0.87035 0.88598 0.88966 0.91719 Alpha virt. eigenvalues -- 0.92840 0.93946 0.94483 0.95684 0.97885 Alpha virt. eigenvalues -- 0.98479 1.01891 1.03989 1.04352 1.05358 Alpha virt. eigenvalues -- 1.07758 1.11385 1.14428 1.17904 1.19609 Alpha virt. eigenvalues -- 1.21140 1.25472 1.29284 1.35855 1.39449 Alpha virt. eigenvalues -- 1.40263 1.41830 1.42322 1.45124 1.45861 Alpha virt. eigenvalues -- 1.51070 1.52139 1.59267 1.60800 1.64801 Alpha virt. eigenvalues -- 1.65537 1.68958 1.70474 1.71241 1.75280 Alpha virt. eigenvalues -- 1.75414 1.77217 1.77650 1.81906 1.83026 Alpha virt. eigenvalues -- 1.83279 1.84179 1.89278 1.89302 1.91332 Alpha virt. eigenvalues -- 1.91688 1.93692 1.95448 1.99377 2.00435 Alpha virt. eigenvalues -- 2.00605 2.03937 2.04514 2.05935 2.10438 Alpha virt. eigenvalues -- 2.12501 2.15758 2.16210 2.18548 2.20923 Alpha virt. eigenvalues -- 2.23321 2.25181 2.28557 2.28967 2.31429 Alpha virt. eigenvalues -- 2.36185 2.39440 2.43189 2.44689 2.47590 Alpha virt. eigenvalues -- 2.49192 2.51825 2.53568 2.57886 2.58120 Alpha virt. eigenvalues -- 2.60794 2.64878 2.65384 2.65587 2.69640 Alpha virt. eigenvalues -- 2.70940 2.72586 2.77407 2.85375 2.86493 Alpha virt. eigenvalues -- 2.92696 2.95429 2.97813 3.00813 3.16211 Alpha virt. eigenvalues -- 3.18043 3.99419 4.03003 4.06795 4.20841 Alpha virt. eigenvalues -- 4.27287 4.33629 4.35668 4.37872 4.52544 Alpha virt. eigenvalues -- 4.60427 4.72671 4.73375 4.99833 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14659 -19.14659 -10.28362 -10.28361 -10.22212 1 1 C 1S 0.00001 0.00002 0.00138 0.00142 0.70181 2 2S 0.00012 0.00013 -0.00037 -0.00024 0.03474 3 2PX -0.00002 0.00002 -0.00009 -0.00017 0.00011 4 2PY 0.00004 -0.00010 -0.00012 0.00006 0.00014 5 2PZ 0.00001 -0.00002 0.00007 0.00016 -0.00008 6 3S -0.00290 0.00003 0.01076 0.00243 -0.00710 7 3PX -0.00130 -0.00061 0.00437 0.00166 -0.00068 8 3PY 0.00156 0.00073 -0.00316 -0.00055 -0.00077 9 3PZ 0.00076 0.00038 -0.00275 -0.00112 0.00051 10 4XX -0.00004 -0.00001 -0.00018 -0.00021 -0.00687 11 4YY -0.00010 -0.00003 -0.00029 -0.00021 -0.00668 12 4ZZ -0.00001 0.00003 -0.00025 -0.00025 -0.00689 13 4XY -0.00002 0.00000 -0.00015 -0.00011 -0.00002 14 4XZ 0.00002 0.00004 0.00005 0.00002 -0.00004 15 4YZ 0.00002 0.00000 0.00015 0.00012 0.00002 16 2 H 1S -0.00006 -0.00005 0.00013 0.00005 -0.00027 17 2S -0.00058 -0.00048 0.00133 0.00075 0.00126 18 3 C 1S -0.00001 0.00002 -0.00138 0.00143 0.70179 19 2S -0.00012 0.00014 0.00037 -0.00025 0.03474 20 2PX 0.00002 0.00002 0.00009 -0.00017 0.00011 21 2PY 0.00004 0.00009 -0.00012 -0.00006 -0.00014 22 2PZ -0.00001 -0.00002 -0.00007 0.00016 -0.00008 23 3S 0.00290 -0.00008 -0.01075 0.00248 -0.00710 24 3PX 0.00127 -0.00066 -0.00436 0.00168 -0.00068 25 3PY 0.00153 -0.00079 -0.00316 0.00056 0.00077 26 3PZ -0.00075 0.00041 0.00274 -0.00113 0.00051 27 4XX 0.00004 -0.00001 0.00018 -0.00021 -0.00687 28 4YY 0.00010 -0.00004 0.00029 -0.00021 -0.00668 29 4ZZ 0.00001 0.00003 0.00024 -0.00025 -0.00689 30 4XY -0.00002 0.00000 -0.00015 0.00011 0.00002 31 4XZ -0.00002 0.00004 -0.00005 0.00002 -0.00004 32 4YZ 0.00002 0.00000 0.00014 -0.00013 -0.00002 33 4 H 1S 0.00006 -0.00006 -0.00013 0.00005 -0.00027 34 2S 0.00056 -0.00051 -0.00132 0.00076 0.00126 35 5 C 1S 0.00006 -0.00002 -0.70030 0.70407 -0.00165 36 2S -0.00007 0.00024 -0.03526 0.03493 -0.00033 37 2PX -0.00002 0.00001 0.00002 -0.00005 0.00015 38 2PY 0.00000 0.00004 0.00040 -0.00053 -0.00010 39 2PZ -0.00002 0.00001 -0.00002 0.00003 -0.00008 40 3S 0.00133 -0.00184 0.01159 -0.00827 0.00261 41 3PX -0.00064 0.00087 0.00120 -0.00125 -0.00097 42 3PY -0.00506 0.00363 0.00904 -0.00462 0.00112 43 3PZ -0.00051 0.00010 0.00104 -0.00029 0.00057 44 4XX 0.00005 -0.00003 0.00641 -0.00659 -0.00025 45 4YY 0.00078 -0.00068 0.00552 -0.00585 -0.00014 46 4ZZ 0.00012 -0.00005 0.00639 -0.00663 -0.00018 47 4XY 0.00011 -0.00009 -0.00013 0.00010 0.00006 48 4XZ 0.00005 -0.00001 -0.00002 -0.00006 0.00011 49 4YZ 0.00006 -0.00007 -0.00011 0.00013 -0.00005 50 6 C 1S -0.00005 0.00005 -0.00101 0.00104 -0.00028 51 2S -0.00031 0.00025 0.00046 -0.00019 -0.00015 52 2PX -0.00006 -0.00002 0.00000 0.00019 0.00007 53 2PY 0.00004 0.00007 -0.00007 -0.00011 -0.00001 54 2PZ 0.00000 0.00003 -0.00002 -0.00006 -0.00003 55 3S 0.00344 -0.00162 -0.00875 0.00332 0.00046 56 3PX -0.00034 0.00055 0.00298 -0.00201 0.00020 57 3PY 0.00124 -0.00022 -0.00250 0.00014 -0.00015 58 3PZ 0.00107 -0.00073 -0.00190 0.00117 0.00019 59 4XX 0.00001 0.00002 0.00020 -0.00021 -0.00001 60 4YY 0.00001 0.00006 0.00014 -0.00023 0.00000 61 4ZZ -0.00003 0.00008 0.00015 -0.00017 -0.00004 62 4XY 0.00001 0.00000 0.00017 -0.00011 0.00003 63 4XZ 0.00000 0.00003 -0.00001 -0.00001 -0.00001 64 4YZ 0.00001 0.00001 -0.00008 0.00006 -0.00001 65 7 H 1S -0.00003 0.00000 0.00015 0.00000 0.00001 66 2S 0.00018 -0.00012 -0.00037 0.00028 0.00002 67 8 C 1S 0.00005 0.00005 0.00102 0.00104 -0.00028 68 2S 0.00032 0.00024 -0.00046 -0.00019 -0.00015 69 2PX 0.00006 -0.00002 0.00000 0.00019 0.00007 70 2PY 0.00003 -0.00008 -0.00007 0.00011 0.00001 71 2PZ 0.00000 0.00003 0.00002 -0.00006 -0.00003 72 3S -0.00350 -0.00149 0.00876 0.00327 0.00046 73 3PX 0.00036 0.00053 -0.00300 -0.00200 0.00020 74 3PY 0.00125 0.00017 -0.00250 -0.00013 0.00015 75 3PZ -0.00110 -0.00069 0.00190 0.00116 0.00019 76 4XX -0.00001 0.00002 -0.00020 -0.00021 -0.00001 77 4YY 0.00000 0.00006 -0.00015 -0.00022 0.00000 78 4ZZ 0.00004 0.00008 -0.00015 -0.00017 -0.00004 79 4XY 0.00001 0.00000 0.00018 0.00010 -0.00003 80 4XZ 0.00000 0.00003 0.00001 -0.00001 -0.00001 81 4YZ 0.00001 -0.00001 -0.00008 -0.00006 0.00001 82 9 H 1S 0.00003 0.00000 -0.00015 0.00000 0.00001 83 2S -0.00018 -0.00011 0.00037 0.00028 0.00002 84 10 C 1S -0.00006 -0.00002 0.70421 0.70016 -0.00165 85 2S 0.00008 0.00023 0.03545 0.03473 -0.00033 86 2PX 0.00002 0.00001 -0.00002 -0.00005 0.00015 87 2PY 0.00000 -0.00004 0.00041 0.00053 0.00010 88 2PZ 0.00002 0.00001 0.00002 0.00003 -0.00008 89 3S -0.00140 -0.00179 -0.01163 -0.00821 0.00261 90 3PX 0.00067 0.00085 -0.00121 -0.00125 -0.00097 91 3PY -0.00520 -0.00343 0.00907 0.00457 -0.00112 92 3PZ 0.00051 0.00008 -0.00104 -0.00028 0.00057 93 4XX -0.00005 -0.00002 -0.00644 -0.00656 -0.00025 94 4YY -0.00081 -0.00065 -0.00555 -0.00582 -0.00014 95 4ZZ -0.00012 -0.00005 -0.00642 -0.00659 -0.00018 96 4XY 0.00011 0.00008 -0.00013 -0.00010 -0.00006 97 4XZ -0.00005 -0.00001 0.00002 -0.00006 0.00011 98 4YZ 0.00007 0.00006 -0.00011 -0.00013 0.00005 99 11 O 1S -0.68814 0.71541 -0.00004 -0.00005 -0.00002 100 2S -0.01741 0.01831 -0.00092 0.00051 -0.00011 101 2PX -0.00010 0.00011 0.00002 -0.00002 -0.00001 102 2PY -0.00080 0.00083 0.00006 -0.00003 0.00001 103 2PZ -0.00009 0.00009 0.00002 -0.00001 -0.00001 104 3S -0.01243 0.01144 0.00669 -0.00364 0.00040 105 3PX -0.00024 0.00014 0.00024 -0.00006 0.00012 106 3PY -0.00181 0.00152 0.00235 -0.00171 0.00008 107 3PZ -0.00018 0.00019 0.00018 -0.00019 0.00002 108 4XX 0.00592 -0.00600 -0.00062 0.00035 -0.00003 109 4YY 0.00543 -0.00557 -0.00005 -0.00011 -0.00001 110 4ZZ 0.00592 -0.00601 -0.00066 0.00040 -0.00006 111 4XY -0.00008 0.00006 0.00007 -0.00004 0.00000 112 4XZ -0.00002 0.00000 -0.00003 0.00005 -0.00004 113 4YZ -0.00006 0.00006 0.00007 -0.00007 0.00003 114 12 O 1S 0.71537 0.68819 0.00004 -0.00005 -0.00002 115 2S 0.01811 0.01762 0.00092 0.00050 -0.00011 116 2PX 0.00011 0.00011 -0.00002 -0.00002 -0.00001 117 2PY -0.00083 -0.00079 0.00006 0.00003 -0.00001 118 2PZ 0.00009 0.00008 -0.00002 -0.00001 -0.00001 119 3S 0.01286 0.01095 -0.00671 -0.00360 0.00040 120 3PX 0.00025 0.00013 -0.00024 -0.00006 0.00012 121 3PY -0.00187 -0.00145 0.00236 0.00169 -0.00008 122 3PZ 0.00019 0.00019 -0.00018 -0.00019 0.00002 123 4XX -0.00614 -0.00577 0.00063 0.00035 -0.00003 124 4YY -0.00564 -0.00535 0.00005 -0.00012 -0.00001 125 4ZZ -0.00615 -0.00577 0.00066 0.00039 -0.00006 126 4XY -0.00008 -0.00006 0.00007 0.00004 0.00000 127 4XZ 0.00002 0.00000 0.00003 0.00005 -0.00004 128 4YZ -0.00006 -0.00006 0.00007 0.00007 -0.00003 129 13 C 1S -0.00003 -0.00003 -0.00007 0.00000 0.00018 130 2S -0.00019 -0.00015 -0.00006 0.00004 0.00015 131 2PX -0.00005 -0.00001 0.00017 0.00005 -0.00002 132 2PY 0.00000 0.00003 0.00004 -0.00004 -0.00003 133 2PZ -0.00002 -0.00003 -0.00006 0.00002 0.00000 134 3S 0.00145 0.00090 -0.00122 -0.00097 -0.00112 135 3PX -0.00047 -0.00022 -0.00002 -0.00037 0.00024 136 3PY -0.00057 -0.00042 0.00101 0.00097 0.00044 137 3PZ 0.00035 0.00013 -0.00108 -0.00053 -0.00005 138 4XX 0.00002 0.00000 -0.00008 0.00004 0.00003 139 4YY -0.00001 -0.00003 -0.00009 -0.00006 0.00007 140 4ZZ -0.00002 -0.00004 -0.00011 -0.00002 0.00004 141 4XY 0.00001 -0.00001 -0.00004 0.00000 0.00000 142 4XZ 0.00001 -0.00001 0.00004 0.00005 0.00002 143 4YZ -0.00001 0.00000 0.00002 0.00000 0.00001 144 14 C 1S 0.00002 0.00000 -0.00018 -0.00008 -0.00013 145 2S 0.00010 0.00001 -0.00049 -0.00015 -0.00010 146 2PX 0.00001 0.00001 0.00013 0.00011 0.00012 147 2PY 0.00000 -0.00003 -0.00005 -0.00005 0.00005 148 2PZ 0.00001 0.00004 0.00012 0.00000 -0.00001 149 3S -0.00144 -0.00019 0.00439 0.00113 0.00052 150 3PX -0.00006 -0.00003 -0.00035 -0.00016 -0.00020 151 3PY 0.00050 0.00005 -0.00118 0.00031 -0.00008 152 3PZ 0.00064 0.00014 -0.00187 -0.00033 -0.00023 153 4XX 0.00003 0.00000 -0.00023 -0.00008 -0.00010 154 4YY -0.00002 -0.00002 -0.00019 -0.00009 -0.00004 155 4ZZ 0.00000 -0.00003 -0.00012 -0.00002 -0.00004 156 4XY 0.00000 0.00000 0.00004 -0.00003 -0.00001 157 4XZ 0.00001 0.00001 -0.00001 -0.00001 0.00000 158 4YZ 0.00001 0.00000 0.00002 -0.00001 0.00001 159 15 C 1S -0.00002 0.00000 0.00018 -0.00008 -0.00013 160 2S -0.00010 0.00001 0.00049 -0.00016 -0.00010 161 2PX -0.00001 0.00001 -0.00013 0.00011 0.00012 162 2PY 0.00000 0.00003 -0.00005 0.00005 -0.00005 163 2PZ -0.00001 0.00004 -0.00012 0.00000 -0.00001 164 3S 0.00144 -0.00025 -0.00438 0.00115 0.00052 165 3PX 0.00006 -0.00003 0.00035 -0.00016 -0.00020 166 3PY 0.00050 -0.00007 -0.00118 -0.00030 0.00008 167 3PZ -0.00063 0.00017 0.00186 -0.00034 -0.00023 168 4XX -0.00003 0.00000 0.00023 -0.00009 -0.00010 169 4YY 0.00002 -0.00002 0.00019 -0.00009 -0.00004 170 4ZZ 0.00000 -0.00003 0.00012 -0.00002 -0.00004 171 4XY 0.00000 0.00000 0.00004 0.00003 0.00001 172 4XZ 0.00000 0.00001 0.00001 -0.00001 0.00000 173 4YZ 0.00001 0.00000 0.00002 0.00001 -0.00001 174 16 C 1S 0.00003 -0.00003 0.00007 0.00000 0.00018 175 2S 0.00018 -0.00015 0.00006 0.00004 0.00015 176 2PX 0.00005 -0.00001 -0.00017 0.00005 -0.00002 177 2PY 0.00000 -0.00003 0.00004 0.00003 0.00003 178 2PZ 0.00002 -0.00003 0.00006 0.00002 0.00000 179 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189 17 H 1S 0.53041 190 2S 0.32331 191 18 H 1S 0.53245 192 2S 0.32399 193 19 H 1S 0.53245 194 2S 0.32399 195 20 H 1S 0.53041 196 2S 0.32331 197 21 C 1S 1.99230 198 2S 0.68672 199 2PX 0.70743 200 2PY 0.65004 201 2PZ 0.72084 202 3S 0.61460 203 3PX 0.27116 204 3PY 0.28031 205 3PZ 0.31444 206 4XX 0.00728 207 4YY -0.01015 208 4ZZ 0.00938 209 4XY 0.00871 210 4XZ 0.00746 211 4YZ 0.00440 212 22 H 1S 0.53178 213 2S 0.33291 214 23 H 1S 0.52688 215 2S 0.32096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204126 0.338631 0.443965 -0.034077 -0.022947 0.006511 2 H 0.338631 0.559575 -0.034077 -0.007271 0.003560 -0.000735 3 C 0.443965 -0.034077 5.204126 0.338631 0.384753 -0.111506 4 H -0.034077 -0.007271 0.338631 0.559575 -0.032409 0.006990 5 C -0.022947 0.003560 0.384753 -0.032409 4.441285 0.319854 6 C 0.006511 -0.000735 -0.111506 0.006990 0.319854 5.444393 7 H -0.000275 0.000015 0.005101 -0.000156 -0.023979 0.340529 8 C -0.111506 0.006990 0.006511 -0.000735 -0.013057 0.200036 9 H 0.005101 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0.000015 0.006990 -0.000156 -0.032409 -0.000071 0.002380 3 C 0.005101 0.006511 -0.000275 -0.022947 -0.064599 0.005619 4 H -0.000156 -0.000735 0.000015 0.003560 0.002380 -0.000071 5 C -0.023979 -0.013057 0.001543 -0.011494 0.524349 -0.000062 6 C 0.340529 0.200036 -0.029284 -0.013057 -0.077700 0.004116 7 H 0.570634 -0.029284 -0.006909 0.001543 -0.000610 -0.000051 8 C -0.029284 5.444394 0.340529 0.319854 0.004116 -0.077700 9 H -0.006909 0.340529 0.570634 -0.023979 -0.000051 -0.000610 10 C 0.001543 0.319854 -0.023979 4.441285 -0.000062 0.524349 11 O -0.000610 0.004116 -0.000051 -0.000062 8.069785 0.000000 12 O -0.000051 -0.077700 -0.000610 0.524349 0.000000 8.069785 13 C 0.001185 0.327766 -0.024316 -0.026487 -0.000098 0.000817 14 C 0.001051 -0.033954 0.004507 -0.008141 0.000039 -0.001091 15 C 0.004507 -0.033045 0.001051 -0.001206 -0.001091 0.000039 16 C -0.024316 -0.049178 0.001186 -0.000191 0.000817 -0.000098 17 H -0.000160 -0.036882 -0.002484 -0.002914 0.000001 0.003482 18 H 0.000018 0.001314 -0.000150 0.001755 0.000000 -0.000058 19 H -0.000150 -0.000413 0.000018 -0.000060 -0.000058 0.000000 20 H -0.002484 0.006190 -0.000160 -0.000006 0.003482 0.000001 21 C -0.003259 -0.069310 -0.003258 0.005115 0.000072 0.000072 22 H 0.001466 -0.000458 0.001466 0.000172 0.000000 0.000000 23 H -0.000042 0.005527 -0.000042 -0.000099 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000158 0.002814 0.000605 -0.001214 0.000069 -0.000047 2 H -0.000167 -0.000013 0.000060 0.000015 0.000003 0.000018 3 C -0.001214 0.000605 0.002814 -0.000158 -0.000041 0.000052 4 H 0.000015 0.000060 -0.000013 -0.000167 0.000000 -0.000001 5 C -0.000191 -0.001206 -0.008141 -0.026486 -0.000006 -0.000060 6 C -0.049178 -0.033045 -0.033954 0.327766 0.006190 -0.000413 7 H 0.001185 0.001051 0.004507 -0.024316 -0.000160 0.000018 8 C 0.327766 -0.033954 -0.033045 -0.049178 -0.036882 0.001314 9 H -0.024316 0.004507 0.001051 0.001186 -0.002484 -0.000150 10 C -0.026487 -0.008141 -0.001206 -0.000191 -0.002914 0.001755 11 O -0.000098 0.000039 -0.001091 0.000817 0.000001 0.000000 12 O 0.000817 -0.001091 0.000039 -0.000098 0.003482 -0.000058 13 C 5.012874 0.378470 -0.063663 -0.041991 0.370290 -0.046582 14 C 0.378470 4.979957 0.653958 -0.063663 -0.035194 0.370496 15 C -0.063663 0.653958 4.979957 0.378470 0.006717 -0.046140 16 C -0.041991 -0.063663 0.378470 5.012874 0.004640 0.006320 17 H 0.370290 -0.035194 0.006717 0.004640 0.576717 -0.002863 18 H -0.046582 0.370496 -0.046140 0.006320 -0.002863 0.572309 19 H 0.006320 -0.046140 0.370496 -0.046582 -0.000103 -0.004011 20 H 0.004640 0.006717 -0.035194 0.370290 -0.000143 -0.000103 21 C 0.357466 -0.065075 -0.065075 0.357466 -0.031289 0.004665 22 H -0.035717 0.006196 0.006196 -0.035717 -0.001301 -0.000108 23 H -0.028191 0.000425 0.000425 -0.028191 -0.001011 0.000030 19 20 21 22 23 1 C 0.000052 -0.000041 -0.000027 -0.000004 0.000005 2 H -0.000001 0.000000 0.000004 0.000000 0.000000 3 C -0.000047 0.000069 -0.000027 -0.000004 0.000005 4 H 0.000018 0.000003 0.000004 0.000000 0.000000 5 C 0.001755 -0.002913 0.005115 0.000172 -0.000099 6 C 0.001314 -0.036883 -0.069310 -0.000458 0.005527 7 H -0.000150 -0.002484 -0.003259 0.001466 -0.000042 8 C -0.000413 0.006190 -0.069310 -0.000458 0.005527 9 H 0.000018 -0.000160 -0.003258 0.001466 -0.000042 10 C -0.000060 -0.000006 0.005115 0.000172 -0.000099 11 O -0.000058 0.003482 0.000072 0.000000 0.000000 12 O 0.000000 0.000001 0.000072 0.000000 0.000000 13 C 0.006320 0.004640 0.357466 -0.035717 -0.028191 14 C -0.046140 0.006717 -0.065075 0.006196 0.000425 15 C 0.370496 -0.035194 -0.065075 0.006196 0.000425 16 C -0.046582 0.370290 0.357466 -0.035717 -0.028191 17 H -0.000103 -0.000143 -0.031289 -0.001301 -0.001011 18 H -0.004011 -0.000103 0.004665 -0.000108 0.000030 19 H 0.572309 -0.002863 0.004665 -0.000108 0.000030 20 H -0.002863 0.576717 -0.031289 -0.001301 -0.001011 21 C 0.004665 -0.031289 5.147005 0.358534 0.362677 22 H -0.000108 -0.001301 0.358534 0.600327 -0.034670 23 H 0.000030 -0.001011 0.362677 -0.034670 0.566550 Mulliken charges: 1 1 C -0.157358 2 H 0.163649 3 C -0.157358 4 H 0.163649 5 C 0.460665 6 C -0.207705 7 H 0.165626 8 C -0.207704 9 H 0.165626 10 C 0.460665 11 O -0.466322 12 O -0.466321 13 C -0.141891 14 C -0.117772 15 C -0.117772 16 C -0.141892 17 H 0.146283 18 H 0.143558 19 H 0.143558 20 H 0.146283 21 C -0.264940 22 H 0.135316 23 H 0.152159 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006291 3 C 0.006291 5 C 0.460665 6 C -0.042079 8 C -0.042079 10 C 0.460665 11 O -0.466322 12 O -0.466321 13 C 0.004391 14 C 0.025786 15 C 0.025786 16 C 0.004391 21 C 0.022535 Electronic spatial extent (au): = 1827.7278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3315 Y= 0.0000 Z= 0.6996 Tot= 1.5041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.9878 YY= -90.1190 ZZ= -70.1063 XY= -0.0004 XZ= -3.4442 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0833 YY= -13.0479 ZZ= 6.9647 XY= -0.0004 XZ= -3.4442 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.3914 YYY= -0.0012 ZZZ= -3.9833 XYY= 24.8026 XXY= 0.0013 XXZ= 3.7437 XZZ= -3.8303 YZZ= 0.0001 YYZ= 11.7432 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1041.8488 YYYY= -1088.5353 ZZZZ= -346.0554 XXXY= -0.0008 XXXZ= -27.9908 YYYX= -0.0017 YYYZ= 0.0006 ZZZX= 0.9326 ZZZY= -0.0001 XXYY= -348.2008 XXZZ= -236.1227 YYZZ= -203.3967 XXYZ= 0.0001 YYXZ= -10.0610 ZZXY= 0.0004 N-N= 7.907766512478D+02 E-N=-2.920312223835D+03 KE= 5.702846673740D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.146594 29.024818 2 O -19.146592 29.026624 3 O -10.283619 15.887471 4 O -10.283609 15.884846 5 O -10.222119 15.871859 6 O -10.221229 15.887084 7 O -10.211853 15.892896 8 O -10.211844 15.887164 9 O -10.211460 15.885741 10 O -10.211289 15.894621 11 O -10.198069 15.885729 12 O -10.195644 15.875063 13 O -10.194837 15.888429 14 O -1.051705 2.624249 15 O -1.050047 2.666192 16 O -0.896513 1.331703 17 O -0.826534 1.603979 18 O -0.765461 1.538369 19 O -0.744737 1.544103 20 O -0.713141 1.489846 21 O -0.675493 1.737940 22 O -0.621333 1.430987 23 O -0.593591 1.481245 24 O -0.570489 1.386084 25 O -0.542152 1.358880 26 O -0.533710 0.991702 27 O -0.501490 1.421401 28 O -0.481670 1.436860 29 O -0.470120 1.171180 30 O -0.468362 1.779561 31 O -0.443376 1.573954 32 O -0.430248 1.688648 33 O -0.416499 1.674451 34 O -0.412656 1.464609 35 O -0.397302 1.482741 36 O -0.389871 1.577525 37 O -0.376157 1.536914 38 O -0.376123 1.445675 39 O -0.359691 1.316321 40 O -0.346771 1.356124 41 O -0.339251 1.457780 42 O -0.316875 1.480742 43 O -0.298943 1.453782 44 O -0.259893 2.344138 45 O -0.251917 1.287643 46 O -0.249541 2.214662 47 V -0.089430 1.720819 48 V -0.009814 1.834770 49 V 0.001207 1.374092 50 V 0.075502 1.727315 51 V 0.078699 0.955006 52 V 0.105404 0.996568 53 V 0.122244 1.084680 54 V 0.127186 1.214662 55 V 0.149414 1.051541 56 V 0.152278 1.370698 57 V 0.160188 1.218771 58 V 0.163713 1.353543 59 V 0.166239 1.296986 60 V 0.175024 1.587154 61 V 0.176348 1.276506 62 V 0.190892 1.850527 63 V 0.195393 1.267300 64 V 0.209374 1.442428 65 V 0.230896 1.762913 66 V 0.238794 1.598930 67 V 0.273879 1.831489 68 V 0.289875 1.729920 69 V 0.296928 1.835372 70 V 0.309684 2.013168 71 V 0.323460 1.818854 72 V 0.351369 1.995747 73 V 0.376702 2.051907 74 V 0.433117 1.691201 75 V 0.437287 2.636967 76 V 0.479277 2.253051 77 V 0.486735 1.796124 78 V 0.503770 1.861863 79 V 0.527683 2.024674 80 V 0.550944 1.816735 81 V 0.552285 2.182513 82 V 0.569646 2.077735 83 V 0.585534 2.051857 84 V 0.586774 2.475254 85 V 0.601638 2.133200 86 V 0.610321 2.705095 87 V 0.612477 2.621811 88 V 0.625843 2.441571 89 V 0.632836 2.324073 90 V 0.660489 2.966452 91 V 0.668702 2.633133 92 V 0.669179 2.907373 93 V 0.688186 2.314526 94 V 0.705095 2.304964 95 V 0.714012 2.445505 96 V 0.742820 2.479918 97 V 0.757289 2.533702 98 V 0.774173 2.537705 99 V 0.793641 2.669030 100 V 0.812033 2.413801 101 V 0.813189 2.544307 102 V 0.823901 2.608658 103 V 0.826488 2.522110 104 V 0.838541 2.673728 105 V 0.844897 2.776400 106 V 0.850448 2.554041 107 V 0.864236 2.318979 108 V 0.870352 2.385565 109 V 0.885984 2.731281 110 V 0.889656 2.348946 111 V 0.917188 2.544880 112 V 0.928398 2.533642 113 V 0.939459 2.667855 114 V 0.944829 2.484824 115 V 0.956838 2.715164 116 V 0.978853 2.361189 117 V 0.984792 2.647542 118 V 1.018906 2.676604 119 V 1.039893 2.537921 120 V 1.043516 2.747819 121 V 1.053583 2.676706 122 V 1.077576 2.994258 123 V 1.113852 3.020209 124 V 1.144281 2.310035 125 V 1.179041 2.476036 126 V 1.196094 2.355460 127 V 1.211397 2.443683 128 V 1.254724 2.453916 129 V 1.292838 2.473697 130 V 1.358553 2.655967 131 V 1.394494 2.592276 132 V 1.402632 2.618009 133 V 1.418303 2.661531 134 V 1.423220 2.557564 135 V 1.451244 2.728153 136 V 1.458610 2.716583 137 V 1.510698 2.648590 138 V 1.521388 2.808139 139 V 1.592668 2.765904 140 V 1.608004 2.804945 141 V 1.648014 2.882272 142 V 1.655375 3.167256 143 V 1.689577 3.059378 144 V 1.704737 2.948857 145 V 1.712407 2.930719 146 V 1.752800 3.136724 147 V 1.754143 3.190488 148 V 1.772174 2.978043 149 V 1.776502 3.199733 150 V 1.819061 3.191762 151 V 1.830263 3.111286 152 V 1.832790 3.176929 153 V 1.841792 3.267855 154 V 1.892780 3.125573 155 V 1.893019 3.154682 156 V 1.913316 3.196399 157 V 1.916883 3.343950 158 V 1.936924 3.366500 159 V 1.954480 3.190306 160 V 1.993766 3.463408 161 V 2.004348 3.584608 162 V 2.006053 3.419927 163 V 2.039370 3.509425 164 V 2.045139 3.540963 165 V 2.059351 3.459424 166 V 2.104380 3.452162 167 V 2.125012 3.767463 168 V 2.157577 3.793443 169 V 2.162096 3.705040 170 V 2.185477 3.598203 171 V 2.209227 3.594445 172 V 2.233208 3.777683 173 V 2.251806 3.564821 174 V 2.285572 3.729828 175 V 2.289668 3.695978 176 V 2.314286 3.661430 177 V 2.361848 3.865999 178 V 2.394398 3.709023 179 V 2.431892 3.943432 180 V 2.446895 3.942545 181 V 2.475901 3.916259 182 V 2.491917 3.879764 183 V 2.518253 3.989538 184 V 2.535682 3.944902 185 V 2.578863 4.050450 186 V 2.581198 4.278989 187 V 2.607941 4.398241 188 V 2.648776 4.119023 189 V 2.653844 4.109939 190 V 2.655872 4.209221 191 V 2.696395 4.234580 192 V 2.709401 4.423179 193 V 2.725864 4.367643 194 V 2.774070 4.497421 195 V 2.853750 4.524415 196 V 2.864926 4.454744 197 V 2.926957 4.508037 198 V 2.954295 4.498384 199 V 2.978135 5.156499 200 V 3.008126 5.070010 201 V 3.162110 4.812125 202 V 3.180431 5.091263 203 V 3.994195 10.275831 204 V 4.030033 10.102988 205 V 4.067946 10.403576 206 V 4.208415 10.233154 207 V 4.272869 10.381620 208 V 4.336291 10.465304 209 V 4.356682 10.417965 210 V 4.378721 10.657572 211 V 4.525441 10.652786 212 V 4.604268 10.850976 213 V 4.726710 11.158862 214 V 4.733754 11.146240 215 V 4.998328 12.010723 Total kinetic energy from orbitals= 5.702846673740D+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 0.000478013 0.018846276 0.002175862 2 1 0.001693606 -0.003493704 -0.003287617 3 6 0.000453902 -0.018846899 0.002177059 4 1 0.001698049 0.003491539 -0.003287841 5 6 -0.003867484 0.016438631 -0.001300182 6 6 0.002484939 -0.003348316 -0.013082039 7 1 -0.001946052 0.001895586 0.012754916 8 6 0.002488917 0.003344457 -0.013082336 9 1 -0.001948385 -0.001892593 0.012754931 10 6 -0.003888692 -0.016434466 -0.001298886 11 8 -0.001980526 -0.015919512 0.000605786 12 8 -0.001960236 0.015922828 0.000604851 13 6 0.008797000 -0.007477328 0.001409748 14 6 0.007779970 -0.008584689 -0.011409658 15 6 0.007791112 0.008573758 -0.011410020 16 6 0.008805983 0.007466556 0.001409203 17 1 -0.002535946 -0.001349190 0.000308966 18 1 -0.004065534 0.002850566 0.009659265 19 1 -0.004069158 -0.002844695 0.009659355 20 1 -0.002534138 0.001352245 0.000308855 21 6 -0.005909786 0.000004049 0.004016336 22 1 -0.003888422 0.000002348 -0.002421833 23 1 -0.003877131 0.000002553 0.002735279 ------------------------------------------------------------------- Cartesian Forces: Max 0.018846899 RMS 0.007347504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015897792 RMS 0.003384301 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 --- 0.00449 0.00675 0.00678 0.00733 0.01047 Eigenvalues --- 0.01418 0.01609 0.01713 0.01725 0.01826 Eigenvalues --- 0.02256 0.02896 0.02988 0.03872 0.04155 Eigenvalues --- 0.04215 0.04588 0.04610 0.05035 0.05327 Eigenvalues --- 0.05449 0.05609 0.06428 0.06753 0.07439 Eigenvalues --- 0.08505 0.09305 0.11567 0.12444 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16238 0.19496 Eigenvalues --- 0.21764 0.22545 0.23016 0.23054 0.25000 Eigenvalues --- 0.25000 0.25128 0.25737 0.26572 0.28884 Eigenvalues --- 0.29936 0.30324 0.31891 0.31891 0.32399 Eigenvalues --- 0.32471 0.33953 0.34233 0.34233 0.34258 Eigenvalues --- 0.34396 0.34396 0.37042 0.37042 0.49291 Eigenvalues --- 0.56247 0.99029 0.99029 RFO step: Lambda=-6.57882514D-03 EMin= 4.49301031D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03778286 RMS(Int)= 0.00072668 Iteration 2 RMS(Cart)= 0.00085493 RMS(Int)= 0.00028436 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00028436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06939 -0.00468 0.00000 -0.01341 -0.01341 2.05598 R2 2.51650 0.01203 0.00000 0.02182 0.02180 2.53831 R3 2.82315 -0.00382 0.00000 -0.00970 -0.00971 2.81343 R4 2.06939 -0.00468 0.00000 -0.01341 -0.01341 2.05598 R5 2.82315 -0.00382 0.00000 -0.00970 -0.00971 2.81343 R6 2.86310 0.00350 0.00000 0.00963 0.00964 2.87274 R7 2.29030 0.01590 0.00000 0.01595 0.01595 2.30625 R8 2.11044 -0.01279 0.00000 -0.03929 -0.03929 2.07115 R9 2.94340 0.00200 0.00000 0.00579 0.00562 2.94902 R10 2.97793 0.00319 0.00000 0.01267 0.01263 2.99057 R11 2.11044 -0.01279 0.00000 -0.03929 -0.03929 2.07115 R12 2.86310 0.00350 0.00000 0.00963 0.00964 2.87274 R13 2.97793 0.00319 0.00000 0.01267 0.01263 2.99057 R14 2.29030 0.01590 0.00000 0.01595 0.01595 2.30625 R15 2.89370 -0.00276 0.00000 -0.01074 -0.01072 2.88298 R16 2.06666 -0.00209 0.00000 -0.00596 -0.00596 2.06070 R17 2.95478 -0.00825 0.00000 -0.02790 -0.02782 2.92696 R18 2.54330 -0.00761 0.00000 -0.01615 -0.01607 2.52722 R19 2.02483 0.00963 0.00000 0.02554 0.02554 2.05038 R20 2.89370 -0.00276 0.00000 -0.01074 -0.01072 2.88298 R21 2.02483 0.00963 0.00000 0.02554 0.02554 2.05038 R22 2.06666 -0.00209 0.00000 -0.00596 -0.00596 2.06070 R23 2.95478 -0.00825 0.00000 -0.02790 -0.02782 2.92696 R24 2.06896 0.00176 0.00000 0.00504 0.00504 2.07400 R25 2.07409 -0.00223 0.00000 -0.00646 -0.00646 2.06764 A1 2.14053 -0.00092 0.00000 -0.00807 -0.00824 2.13229 A2 1.99515 0.00144 0.00000 0.00613 0.00596 2.00111 A3 2.14747 -0.00052 0.00000 0.00173 0.00168 2.14915 A4 2.14053 -0.00092 0.00000 -0.00807 -0.00824 2.13229 A5 2.14747 -0.00052 0.00000 0.00173 0.00168 2.14915 A6 1.99515 0.00144 0.00000 0.00613 0.00596 2.00111 A7 2.06970 0.00054 0.00000 -0.00020 -0.00024 2.06946 A8 2.10236 -0.00160 0.00000 -0.00509 -0.00530 2.09706 A9 2.11112 0.00106 0.00000 0.00529 0.00507 2.11620 A10 1.87269 -0.00219 0.00000 -0.02211 -0.02198 1.85071 A11 2.05226 0.00003 0.00000 0.00092 0.00090 2.05316 A12 1.93189 0.00299 0.00000 0.02537 0.02531 1.95719 A13 1.90734 0.00189 0.00000 0.01560 0.01553 1.92287 A14 1.89608 -0.00089 0.00000 -0.01331 -0.01318 1.88290 A15 1.79903 -0.00181 0.00000 -0.00661 -0.00662 1.79240 A16 1.90734 0.00189 0.00000 0.01560 0.01553 1.92287 A17 2.05226 0.00003 0.00000 0.00092 0.00090 2.05316 A18 1.79903 -0.00181 0.00000 -0.00661 -0.00662 1.79240 A19 1.87269 -0.00219 0.00000 -0.02211 -0.02198 1.85071 A20 1.89608 -0.00089 0.00000 -0.01331 -0.01318 1.88290 A21 1.93189 0.00299 0.00000 0.02537 0.02531 1.95719 A22 2.06970 0.00054 0.00000 -0.00020 -0.00024 2.06946 A23 2.10236 -0.00160 0.00000 -0.00509 -0.00530 2.09706 A24 2.11112 0.00106 0.00000 0.00529 0.00507 2.11620 A25 1.86200 0.00338 0.00000 0.02490 0.02511 1.88711 A26 1.98976 -0.00239 0.00000 -0.01810 -0.01817 1.97159 A27 1.74944 -0.00041 0.00000 -0.01208 -0.01212 1.73732 A28 2.03194 -0.00038 0.00000 -0.00507 -0.00513 2.02681 A29 1.74498 -0.00165 0.00000 -0.00042 -0.00032 1.74465 A30 2.04860 0.00177 0.00000 0.01339 0.01335 2.06195 A31 1.87756 0.00040 0.00000 -0.00075 -0.00086 1.87670 A32 2.13459 0.00422 0.00000 0.02667 0.02571 2.16030 A33 2.27099 -0.00463 0.00000 -0.02654 -0.02731 2.24368 A34 1.87756 0.00040 0.00000 -0.00075 -0.00086 1.87670 A35 2.27099 -0.00463 0.00000 -0.02654 -0.02731 2.24368 A36 2.13459 0.00422 0.00000 0.02667 0.02572 2.16030 A37 1.86200 0.00338 0.00000 0.02490 0.02511 1.88711 A38 1.98976 -0.00239 0.00000 -0.01810 -0.01817 1.97159 A39 1.74944 -0.00041 0.00000 -0.01208 -0.01212 1.73732 A40 2.03194 -0.00038 0.00000 -0.00507 -0.00513 2.02681 A41 1.74498 -0.00165 0.00000 -0.00042 -0.00032 1.74466 A42 2.04860 0.00177 0.00000 0.01339 0.01335 2.06195 A43 1.62527 0.00242 0.00000 0.00675 0.00653 1.63180 A44 2.00150 -0.00098 0.00000 -0.01056 -0.01057 1.99093 A45 1.97874 -0.00192 0.00000 -0.01330 -0.01320 1.96554 A46 2.00150 -0.00098 0.00000 -0.01057 -0.01057 1.99093 A47 1.97874 -0.00192 0.00000 -0.01330 -0.01320 1.96554 A48 1.87403 0.00289 0.00000 0.03407 0.03408 1.90811 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13256 -0.00064 0.00000 -0.03135 -0.03127 3.10128 D3 -3.13256 0.00064 0.00000 0.03135 0.03127 -3.10128 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.96804 0.00096 0.00000 0.04517 0.04527 3.01331 D6 -0.17338 0.00143 0.00000 0.07757 0.07755 -0.09583 D7 -0.18191 0.00036 0.00000 0.01614 0.01608 -0.16583 D8 2.95986 0.00083 0.00000 0.04855 0.04836 3.00822 D9 0.18191 -0.00036 0.00000 -0.01614 -0.01607 0.16583 D10 -2.95986 -0.00083 0.00000 -0.04855 -0.04836 -3.00822 D11 -2.96803 -0.00096 0.00000 -0.04517 -0.04527 -3.01330 D12 0.17339 -0.00143 0.00000 -0.07758 -0.07756 0.09583 D13 -2.32863 -0.00045 0.00000 0.01223 0.01215 -2.31648 D14 -0.17195 0.00028 0.00000 0.01535 0.01528 -0.15667 D15 1.88835 0.00026 0.00000 0.02733 0.02745 1.91579 D16 0.81313 0.00002 0.00000 0.04481 0.04481 0.85794 D17 2.96982 0.00075 0.00000 0.04793 0.04794 3.01775 D18 -1.25307 0.00074 0.00000 0.05991 0.06010 -1.19297 D19 -2.13909 0.00134 0.00000 0.01608 0.01605 -2.12304 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.13009 0.00247 0.00000 0.02795 0.02791 2.15800 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.13910 -0.00134 0.00000 -0.01608 -0.01605 2.12305 D24 -2.01401 0.00112 0.00000 0.01187 0.01186 -2.00215 D25 2.01401 -0.00112 0.00000 -0.01187 -0.01186 2.00215 D26 -2.13008 -0.00247 0.00000 -0.02796 -0.02791 -2.15799 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -1.04256 -0.00154 0.00000 -0.01716 -0.01717 -1.05973 D29 1.22532 -0.00107 0.00000 -0.01704 -0.01725 1.20807 D30 -2.85363 -0.00049 0.00000 -0.01889 -0.01883 -2.87246 D31 -3.09449 -0.00007 0.00000 0.00306 0.00315 -3.09134 D32 -0.82661 0.00040 0.00000 0.00318 0.00307 -0.82354 D33 1.37763 0.00097 0.00000 0.00133 0.00149 1.37912 D34 1.16662 -0.00096 0.00000 -0.00583 -0.00577 1.16085 D35 -2.84868 -0.00049 0.00000 -0.00572 -0.00585 -2.85453 D36 -0.64445 0.00008 0.00000 -0.00757 -0.00743 -0.65188 D37 0.17194 -0.00028 0.00000 -0.01535 -0.01528 0.15666 D38 -2.96983 -0.00075 0.00000 -0.04792 -0.04793 -3.01776 D39 2.32863 0.00045 0.00000 -0.01223 -0.01215 2.31648 D40 -0.81314 -0.00002 0.00000 -0.04480 -0.04480 -0.85794 D41 -1.88835 -0.00026 0.00000 -0.02733 -0.02745 -1.91580 D42 1.25306 -0.00074 0.00000 -0.05991 -0.06010 1.19296 D43 -1.16662 0.00096 0.00000 0.00584 0.00577 -1.16085 D44 2.84868 0.00049 0.00000 0.00572 0.00585 2.85453 D45 0.64445 -0.00008 0.00000 0.00758 0.00743 0.65188 D46 3.09448 0.00007 0.00000 -0.00306 -0.00315 3.09133 D47 0.82660 -0.00040 0.00000 -0.00317 -0.00307 0.82353 D48 -1.37763 -0.00097 0.00000 -0.00132 -0.00149 -1.37912 D49 1.04255 0.00154 0.00000 0.01716 0.01718 1.05973 D50 -1.22533 0.00107 0.00000 0.01705 0.01725 -1.20807 D51 2.85362 0.00049 0.00000 0.01890 0.01884 2.87246 D52 1.22100 0.00037 0.00000 -0.00329 -0.00340 1.21760 D53 -1.91075 0.00123 0.00000 0.05644 0.05706 -1.85369 D54 -2.81862 -0.00023 0.00000 -0.01013 -0.01026 -2.82888 D55 0.33281 0.00063 0.00000 0.04960 0.05020 0.38301 D56 -0.59330 0.00053 0.00000 0.00348 0.00333 -0.58997 D57 2.55814 0.00139 0.00000 0.06321 0.06379 2.62192 D58 -1.01800 -0.00257 0.00000 -0.02460 -0.02464 -1.04264 D59 1.05939 -0.00266 0.00000 -0.03630 -0.03644 1.02295 D60 -3.06274 -0.00111 0.00000 -0.00934 -0.00946 -3.07220 D61 0.88699 0.00044 0.00000 -0.00166 -0.00150 0.88548 D62 2.96438 0.00035 0.00000 -0.01336 -0.01331 2.95108 D63 -1.15775 0.00190 0.00000 0.01360 0.01368 -1.14407 D64 3.10117 -0.00026 0.00000 -0.00034 -0.00015 3.10102 D65 -1.10462 -0.00035 0.00000 -0.01205 -0.01195 -1.11657 D66 1.05643 0.00120 0.00000 0.01492 0.01503 1.07147 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -3.13072 0.00088 0.00000 0.06559 0.06385 -3.06687 D69 3.13072 -0.00088 0.00000 -0.06559 -0.06385 3.06687 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.22100 -0.00037 0.00000 0.00329 0.00340 -1.21760 D72 2.81862 0.00023 0.00000 0.01013 0.01026 2.82888 D73 0.59330 -0.00053 0.00000 -0.00348 -0.00333 0.58997 D74 1.91075 -0.00123 0.00000 -0.05644 -0.05706 1.85369 D75 -0.33281 -0.00063 0.00000 -0.04960 -0.05020 -0.38301 D76 -2.55814 -0.00139 0.00000 -0.06321 -0.06379 -2.62192 D77 1.01800 0.00257 0.00000 0.02460 0.02464 1.04265 D78 -1.05939 0.00266 0.00000 0.03630 0.03644 -1.02295 D79 3.06274 0.00111 0.00000 0.00934 0.00946 3.07220 D80 -0.88698 -0.00044 0.00000 0.00166 0.00150 -0.88548 D81 -2.96438 -0.00035 0.00000 0.01336 0.01331 -2.95108 D82 1.15775 -0.00190 0.00000 -0.01360 -0.01368 1.14407 D83 -3.10117 0.00026 0.00000 0.00034 0.00015 -3.10102 D84 1.10462 0.00035 0.00000 0.01205 0.01195 1.11657 D85 -1.05643 -0.00120 0.00000 -0.01492 -0.01503 -1.07147 Item Value Threshold Converged? Maximum Force 0.015898 0.000450 NO RMS Force 0.003384 0.000300 NO Maximum Displacement 0.154622 0.001800 NO RMS Displacement 0.037764 0.001200 NO Predicted change in Energy=-3.622852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029848 0.672915 0.474054 2 1 0 -2.802687 1.252719 0.974295 3 6 0 -2.030707 -0.670299 0.474087 4 1 0 -2.804286 -1.249090 0.974356 5 6 0 -1.012662 -1.484812 -0.244728 6 6 0 0.200351 -0.780426 -0.830750 7 1 0 0.304932 -1.158471 -1.854162 8 6 0 0.201347 0.780127 -0.830790 9 1 0 0.306408 1.157985 -1.854222 10 6 0 -1.010762 1.486091 -0.244799 11 8 0 -1.142073 -2.695642 -0.325670 12 8 0 -1.138624 2.697082 -0.325799 13 6 0 1.530929 1.127138 -0.045789 14 6 0 1.362474 0.667843 1.399256 15 6 0 1.361619 -0.669507 1.399292 16 6 0 1.529487 -1.129095 -0.045728 17 1 0 1.851269 2.159865 -0.187191 18 1 0 1.202177 1.344193 2.232386 19 1 0 1.200457 -1.345606 2.232458 20 1 0 1.848505 -2.162239 -0.187074 21 6 0 2.446882 -0.001579 -0.580635 22 1 0 2.566710 -0.001685 -1.671588 23 1 0 3.433663 -0.002197 -0.107961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087977 0.000000 3 C 1.343214 2.131703 0.000000 4 H 2.131703 2.501809 1.087977 0.000000 5 C 2.491405 3.490599 1.488805 2.179828 0.000000 6 C 2.964541 4.050938 2.586956 3.536367 1.520190 7 H 3.771706 4.844719 3.333806 4.204279 2.105429 8 C 2.586957 3.536368 2.964541 4.050939 2.635760 9 H 3.333805 4.204278 3.771704 4.844717 3.363747 10 C 1.488806 2.179828 2.491406 3.490599 2.970903 11 O 3.574197 4.476282 2.351871 2.558424 1.220414 12 O 2.351871 2.558424 3.574197 4.476282 4.184576 13 C 3.627078 4.453827 4.023220 5.047895 3.651262 14 C 3.516230 4.227439 3.763009 4.606198 3.602481 15 C 3.763005 4.606193 3.516231 4.227441 3.000788 16 C 4.023217 5.047892 3.627076 4.453825 2.574617 17 H 4.208484 4.881728 4.849418 5.885946 4.635631 18 H 3.740098 4.198821 4.195394 4.935535 4.364043 19 H 4.195388 4.935528 3.740097 4.198822 3.324714 20 H 4.849413 5.885941 4.208480 4.881724 2.940834 21 C 4.648486 5.616854 4.648486 5.616854 3.779055 22 H 5.117344 6.115934 5.117344 6.115933 4.128861 23 H 5.535744 6.452763 5.535745 6.452763 4.688992 6 7 8 9 10 6 C 0.000000 7 H 1.096005 0.000000 8 C 1.560553 2.194580 0.000000 9 H 2.194580 2.316457 1.096005 0.000000 10 C 2.635760 3.363749 1.520191 2.105429 0.000000 11 O 2.392751 2.606340 3.760438 4.391471 4.184576 12 O 3.760438 4.391474 2.392751 2.606341 1.220414 13 C 2.454670 3.161849 1.582539 2.184224 2.574616 14 C 2.901885 3.877956 2.516729 3.455522 3.000783 15 C 2.516730 3.455522 2.901884 3.877957 3.602475 16 C 1.582540 2.184223 2.454670 3.161852 3.651259 17 H 3.432930 4.022599 2.245025 2.483817 2.940835 18 H 3.860112 4.875269 3.271525 4.187772 3.324707 19 H 3.271526 4.187773 3.860110 4.875269 4.364035 20 H 2.245025 2.483817 3.432931 4.022603 4.635628 21 C 2.390829 2.747402 2.390830 2.747407 3.779054 22 H 2.629278 2.546984 2.629280 2.546990 4.128863 23 H 3.403288 3.764989 3.403289 3.764993 4.688991 11 12 13 14 15 11 O 0.000000 12 O 5.392726 0.000000 13 C 4.672999 3.109606 0.000000 14 C 4.534441 3.653645 1.525609 0.000000 15 C 3.653654 4.534432 2.311894 1.337349 0.000000 16 C 3.109609 4.672996 2.256233 2.311894 1.525609 17 H 5.705718 3.040933 1.090476 2.232009 3.280553 18 H 5.325356 3.722092 2.311985 1.085012 2.185052 19 H 3.722105 5.325346 3.378474 2.185052 1.085012 20 H 3.040935 5.705715 3.307690 3.280553 2.232009 21 C 4.494839 4.494838 1.548880 2.354577 2.354577 22 H 4.777444 4.777447 2.233899 3.365788 3.365788 23 H 5.314075 5.314073 2.213517 2.647730 2.647730 16 17 18 19 20 16 C 0.000000 17 H 3.307690 0.000000 18 H 3.378474 2.634577 0.000000 19 H 2.311984 4.308896 2.689800 0.000000 20 H 1.090476 4.322104 4.308896 2.634576 0.000000 21 C 1.548880 2.276267 3.357600 3.357600 2.276268 22 H 2.233899 2.718012 4.349063 4.349063 2.718012 23 H 2.213517 2.680440 3.502787 3.502787 2.680441 21 22 23 21 C 0.000000 22 H 1.097514 0.000000 23 H 1.094147 1.787886 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068401 0.671626 0.494936 2 1 0 -2.834174 1.250931 1.006493 3 6 0 -2.068414 -0.671588 0.494937 4 1 0 -2.834198 -1.250878 1.006495 5 6 0 -1.060525 -1.485443 -0.238781 6 6 0 0.143305 -0.780280 -0.842533 7 1 0 0.233082 -1.158235 -1.867384 8 6 0 0.143320 0.780273 -0.842537 9 1 0 0.233099 1.158223 -1.867389 10 6 0 -1.060495 1.485461 -0.238782 11 8 0 -1.190349 -2.696352 -0.317853 12 8 0 -1.190296 2.696373 -0.317854 13 6 0 1.484070 1.128103 -0.077138 14 6 0 1.337147 0.668667 1.370210 15 6 0 1.337134 -0.668682 1.370214 16 6 0 1.484048 -1.128130 -0.077131 17 1 0 1.801648 2.161035 -0.223196 18 1 0 1.188679 1.344897 2.205627 19 1 0 1.188653 -1.344903 2.205636 20 1 0 1.801606 -2.161070 -0.223181 21 6 0 2.392778 -0.000025 -0.625417 22 1 0 2.496569 -0.000029 -1.718012 23 1 0 3.386395 -0.000033 -0.167288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0743890 1.0471245 0.6697515 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 788.5024551799 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= 215 RedAO= T EigKep= 6.78D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\endo_product_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000000 -0.006650 -0.000005 Ang= -0.76 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. 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) = -575.576193693 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000870682 0.003637732 -0.002127160 2 1 -0.000328270 -0.000729638 0.000081062 3 6 0.000865936 -0.003638896 -0.002127047 4 1 -0.000327358 0.000730084 0.000081000 5 6 0.000455683 0.005526470 0.003911868 6 6 -0.002137372 -0.000499695 -0.000764994 7 1 0.000409003 -0.000268017 0.000320821 8 6 -0.002136841 0.000502443 -0.000764963 9 1 0.000409394 0.000267514 0.000320842 10 6 0.000448388 -0.005527115 0.003911871 11 8 -0.000134442 -0.002763926 -0.000705450 12 8 -0.000130864 0.002764197 -0.000705524 13 6 0.002990784 -0.000833123 0.001056183 14 6 0.000061682 0.004723804 -0.002455315 15 6 0.000055589 -0.004724061 -0.002455068 16 6 0.002991734 0.000829340 0.001056107 17 1 -0.000389981 0.000322078 -0.000497314 18 1 -0.000806266 -0.001215670 0.000889127 19 1 -0.000804718 0.001216785 0.000889074 20 1 -0.000390363 -0.000321605 -0.000497331 21 6 -0.000639898 0.000000446 -0.000178105 22 1 -0.000930256 0.000000592 0.000252754 23 1 -0.000402244 0.000000260 0.000507558 ------------------------------------------------------------------- Cartesian Forces: Max 0.005527115 RMS 0.001884595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002803351 RMS 0.000677981 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= -3.56D-03 DEPred=-3.62D-03 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4333D-01 Trust test= 9.83D-01 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00449 0.00679 0.00683 0.00733 0.01046 Eigenvalues --- 0.01409 0.01634 0.01697 0.01743 0.01790 Eigenvalues --- 0.02249 0.02905 0.03010 0.03805 0.04129 Eigenvalues --- 0.04212 0.04508 0.04612 0.05074 0.05323 Eigenvalues --- 0.05471 0.05667 0.06345 0.06765 0.07525 Eigenvalues --- 0.08389 0.09802 0.11341 0.12386 0.14890 Eigenvalues --- 0.15850 0.15985 0.16001 0.16480 0.19134 Eigenvalues --- 0.21855 0.22573 0.22961 0.23282 0.24984 Eigenvalues --- 0.25078 0.25158 0.25639 0.26560 0.28368 Eigenvalues --- 0.29963 0.30364 0.31314 0.31891 0.32418 Eigenvalues --- 0.32984 0.33953 0.34230 0.34233 0.34308 Eigenvalues --- 0.34396 0.34510 0.37042 0.37239 0.50363 Eigenvalues --- 0.55694 0.96461 0.99029 RFO step: Lambda=-1.08282448D-03 EMin= 4.48926983D-03 Quartic linear search produced a step of 0.09400. Iteration 1 RMS(Cart)= 0.03351295 RMS(Int)= 0.00093252 Iteration 2 RMS(Cart)= 0.00123197 RMS(Int)= 0.00040011 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00040011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05598 -0.00012 -0.00126 -0.00114 -0.00240 2.05357 R2 2.53831 0.00130 0.00205 0.00333 0.00553 2.54384 R3 2.81343 -0.00223 -0.00091 -0.00824 -0.00906 2.80437 R4 2.05598 -0.00012 -0.00126 -0.00114 -0.00240 2.05357 R5 2.81343 -0.00223 -0.00091 -0.00824 -0.00906 2.80437 R6 2.87274 -0.00077 0.00091 -0.00187 -0.00104 2.87170 R7 2.30625 0.00280 0.00150 0.00401 0.00551 2.31176 R8 2.07115 -0.00017 -0.00369 -0.00282 -0.00652 2.06463 R9 2.94902 -0.00016 0.00053 0.00179 0.00197 2.95099 R10 2.99057 0.00042 0.00119 0.00283 0.00398 2.99454 R11 2.07115 -0.00017 -0.00369 -0.00282 -0.00652 2.06463 R12 2.87274 -0.00077 0.00091 -0.00187 -0.00104 2.87170 R13 2.99057 0.00042 0.00119 0.00283 0.00398 2.99454 R14 2.30625 0.00280 0.00150 0.00402 0.00551 2.31176 R15 2.88298 -0.00177 -0.00101 -0.00659 -0.00761 2.87537 R16 2.06070 0.00026 -0.00056 0.00046 -0.00010 2.06060 R17 2.92696 -0.00033 -0.00262 -0.00551 -0.00796 2.91900 R18 2.52722 0.00229 -0.00151 0.00453 0.00298 2.53020 R19 2.05038 0.00004 0.00240 0.00160 0.00400 2.05437 R20 2.88298 -0.00177 -0.00101 -0.00659 -0.00761 2.87537 R21 2.05038 0.00004 0.00240 0.00160 0.00400 2.05437 R22 2.06070 0.00026 -0.00056 0.00046 -0.00010 2.06060 R23 2.92696 -0.00033 -0.00262 -0.00551 -0.00796 2.91900 R24 2.07400 -0.00035 0.00047 -0.00083 -0.00035 2.07365 R25 2.06764 -0.00014 -0.00061 -0.00083 -0.00144 2.06620 A1 2.13229 -0.00066 -0.00077 -0.00706 -0.00749 2.12480 A2 2.00111 0.00095 0.00056 0.00453 0.00543 2.00654 A3 2.14915 -0.00028 0.00016 0.00283 0.00225 2.15140 A4 2.13229 -0.00066 -0.00077 -0.00706 -0.00749 2.12480 A5 2.14915 -0.00028 0.00016 0.00283 0.00225 2.15140 A6 2.00111 0.00095 0.00056 0.00453 0.00543 2.00654 A7 2.06946 0.00071 -0.00002 0.00882 0.00615 2.07561 A8 2.09706 0.00012 -0.00050 -0.00112 -0.00284 2.09422 A9 2.11620 -0.00080 0.00048 -0.00454 -0.00527 2.11093 A10 1.85071 0.00027 -0.00207 0.00043 -0.00149 1.84922 A11 2.05316 -0.00031 0.00008 0.00149 0.00102 2.05418 A12 1.95719 0.00021 0.00238 -0.00078 0.00193 1.95913 A13 1.92287 0.00014 0.00146 0.00578 0.00736 1.93023 A14 1.88290 -0.00046 -0.00124 -0.00730 -0.00863 1.87427 A15 1.79240 0.00011 -0.00062 -0.00043 -0.00099 1.79141 A16 1.92287 0.00014 0.00146 0.00578 0.00736 1.93023 A17 2.05316 -0.00031 0.00008 0.00149 0.00102 2.05418 A18 1.79240 0.00011 -0.00062 -0.00043 -0.00099 1.79141 A19 1.85071 0.00027 -0.00207 0.00043 -0.00149 1.84922 A20 1.88290 -0.00046 -0.00124 -0.00730 -0.00863 1.87427 A21 1.95719 0.00021 0.00238 -0.00078 0.00193 1.95912 A22 2.06946 0.00071 -0.00002 0.00882 0.00615 2.07561 A23 2.09706 0.00012 -0.00050 -0.00112 -0.00284 2.09422 A24 2.11620 -0.00080 0.00048 -0.00454 -0.00527 2.11093 A25 1.88711 -0.00077 0.00236 -0.01039 -0.00793 1.87917 A26 1.97159 -0.00007 -0.00171 -0.00515 -0.00687 1.96472 A27 1.73732 -0.00010 -0.00114 -0.00065 -0.00186 1.73546 A28 2.02681 0.00025 -0.00048 0.00556 0.00491 2.03172 A29 1.74465 0.00025 -0.00003 0.00484 0.00477 1.74943 A30 2.06195 0.00035 0.00125 0.00492 0.00624 2.06819 A31 1.87670 -0.00011 -0.00008 0.00000 -0.00009 1.87661 A32 2.16030 0.00162 0.00242 0.01135 0.01337 2.17367 A33 2.24368 -0.00153 -0.00257 -0.01328 -0.01615 2.22752 A34 1.87670 -0.00011 -0.00008 0.00000 -0.00009 1.87661 A35 2.24368 -0.00153 -0.00257 -0.01328 -0.01615 2.22752 A36 2.16030 0.00162 0.00242 0.01135 0.01337 2.17367 A37 1.88711 -0.00077 0.00236 -0.01039 -0.00793 1.87917 A38 1.97159 -0.00007 -0.00171 -0.00515 -0.00687 1.96472 A39 1.73732 -0.00010 -0.00114 -0.00065 -0.00186 1.73546 A40 2.02681 0.00025 -0.00048 0.00556 0.00491 2.03172 A41 1.74466 0.00025 -0.00003 0.00484 0.00477 1.74943 A42 2.06195 0.00035 0.00125 0.00492 0.00624 2.06819 A43 1.63180 0.00056 0.00061 0.00427 0.00476 1.63657 A44 1.99093 -0.00034 -0.00099 -0.00472 -0.00568 1.98525 A45 1.96554 -0.00025 -0.00124 -0.00243 -0.00364 1.96190 A46 1.99093 -0.00034 -0.00099 -0.00472 -0.00568 1.98525 A47 1.96554 -0.00025 -0.00124 -0.00243 -0.00364 1.96190 A48 1.90811 0.00055 0.00320 0.00857 0.01176 1.91987 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.10128 0.00018 -0.00294 0.00961 0.00663 3.10791 D3 -3.10128 -0.00018 0.00294 -0.00960 -0.00663 -3.10791 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.01331 0.00063 0.00426 0.08614 0.09043 3.10373 D6 -0.09583 -0.00019 0.00729 -0.02327 -0.01605 -0.11188 D7 -0.16583 0.00077 0.00151 0.09484 0.09637 -0.06946 D8 3.00822 -0.00005 0.00455 -0.01457 -0.01010 2.99812 D9 0.16583 -0.00077 -0.00151 -0.09484 -0.09638 0.06946 D10 -3.00822 0.00005 -0.00455 0.01458 0.01011 -2.99811 D11 -3.01330 -0.00063 -0.00426 -0.08614 -0.09043 -3.10373 D12 0.09583 0.00019 -0.00729 0.02328 0.01605 0.11188 D13 -2.31648 0.00053 0.00114 0.08063 0.08183 -2.23465 D14 -0.15667 0.00072 0.00144 0.08968 0.09109 -0.06558 D15 1.91579 0.00080 0.00258 0.08958 0.09210 2.00789 D16 0.85794 -0.00032 0.00421 -0.03011 -0.02576 0.83218 D17 3.01775 -0.00013 0.00451 -0.02106 -0.01650 3.00125 D18 -1.19297 -0.00004 0.00565 -0.02116 -0.01549 -1.20846 D19 -2.12304 -0.00025 0.00151 -0.00657 -0.00498 -2.12802 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.15800 0.00016 0.00262 -0.00042 0.00235 2.16034 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.12305 0.00025 -0.00151 0.00657 0.00498 2.12803 D24 -2.00215 0.00041 0.00111 0.00615 0.00733 -1.99482 D25 2.00215 -0.00041 -0.00112 -0.00616 -0.00733 1.99482 D26 -2.15799 -0.00016 -0.00262 0.00041 -0.00235 -2.16034 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -1.05973 0.00056 -0.00161 0.00315 0.00187 -1.05787 D29 1.20807 0.00020 -0.00162 -0.00203 -0.00336 1.20471 D30 -2.87246 0.00052 -0.00177 0.00079 -0.00060 -2.87306 D31 -3.09134 0.00039 0.00030 0.00755 0.00788 -3.08346 D32 -0.82354 0.00003 0.00029 0.00237 0.00266 -0.82088 D33 1.37912 0.00035 0.00014 0.00520 0.00542 1.38454 D34 1.16085 0.00037 -0.00054 0.00423 0.00359 1.16444 D35 -2.85453 0.00001 -0.00055 -0.00095 -0.00163 -2.85616 D36 -0.65188 0.00033 -0.00070 0.00188 0.00113 -0.65075 D37 0.15666 -0.00072 -0.00144 -0.08968 -0.09108 0.06558 D38 -3.01776 0.00013 -0.00451 0.02105 0.01650 -3.00126 D39 2.31648 -0.00053 -0.00114 -0.08062 -0.08183 2.23465 D40 -0.85794 0.00032 -0.00421 0.03011 0.02575 -0.83219 D41 -1.91580 -0.00080 -0.00258 -0.08958 -0.09210 -2.00789 D42 1.19296 0.00004 -0.00565 0.02115 0.01548 1.20845 D43 -1.16085 -0.00037 0.00054 -0.00423 -0.00359 -1.16444 D44 2.85453 -0.00001 0.00055 0.00095 0.00163 2.85616 D45 0.65188 -0.00033 0.00070 -0.00187 -0.00113 0.65075 D46 3.09133 -0.00039 -0.00030 -0.00755 -0.00788 3.08346 D47 0.82353 -0.00003 -0.00029 -0.00237 -0.00266 0.82088 D48 -1.37912 -0.00035 -0.00014 -0.00520 -0.00542 -1.38454 D49 1.05973 -0.00056 0.00161 -0.00314 -0.00186 1.05786 D50 -1.20807 -0.00020 0.00162 0.00204 0.00336 -1.20472 D51 2.87246 -0.00052 0.00177 -0.00079 0.00060 2.87306 D52 1.21760 0.00028 -0.00032 0.00524 0.00478 1.22238 D53 -1.85369 0.00050 0.00536 0.03298 0.03853 -1.81516 D54 -2.82888 -0.00030 -0.00096 -0.00653 -0.00767 -2.83655 D55 0.38301 -0.00008 0.00472 0.02121 0.02609 0.40910 D56 -0.58997 0.00049 0.00031 0.00681 0.00707 -0.58289 D57 2.62192 0.00071 0.00600 0.03455 0.04083 2.66275 D58 -1.04264 0.00028 -0.00232 0.00016 -0.00220 -1.04484 D59 1.02295 0.00009 -0.00343 -0.00437 -0.00785 1.01510 D60 -3.07220 0.00035 -0.00089 0.00143 0.00052 -3.07168 D61 0.88548 -0.00049 -0.00014 -0.00967 -0.00979 0.87569 D62 2.95108 -0.00068 -0.00125 -0.01420 -0.01544 2.93563 D63 -1.14407 -0.00042 0.00129 -0.00840 -0.00708 -1.15115 D64 3.10102 0.00025 -0.00001 0.00446 0.00445 3.10547 D65 -1.11657 0.00006 -0.00112 -0.00008 -0.00120 -1.11777 D66 1.07147 0.00032 0.00141 0.00573 0.00717 1.07863 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -3.06687 0.00006 0.00600 0.02813 0.03351 -3.03336 D69 3.06687 -0.00006 -0.00600 -0.02813 -0.03351 3.03336 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.21760 -0.00028 0.00032 -0.00524 -0.00478 -1.22238 D72 2.82888 0.00030 0.00096 0.00653 0.00767 2.83655 D73 0.58997 -0.00049 -0.00031 -0.00681 -0.00707 0.58289 D74 1.85369 -0.00050 -0.00536 -0.03298 -0.03853 1.81516 D75 -0.38301 0.00008 -0.00472 -0.02121 -0.02609 -0.40910 D76 -2.62192 -0.00071 -0.00600 -0.03455 -0.04083 -2.66275 D77 1.04265 -0.00028 0.00232 -0.00016 0.00220 1.04484 D78 -1.02295 -0.00009 0.00343 0.00437 0.00785 -1.01510 D79 3.07220 -0.00035 0.00089 -0.00143 -0.00052 3.07168 D80 -0.88548 0.00049 0.00014 0.00967 0.00979 -0.87569 D81 -2.95108 0.00068 0.00125 0.01420 0.01544 -2.93563 D82 1.14407 0.00042 -0.00129 0.00840 0.00708 1.15115 D83 -3.10102 -0.00025 0.00001 -0.00446 -0.00445 -3.10547 D84 1.11657 -0.00006 0.00112 0.00008 0.00120 1.11777 D85 -1.07147 -0.00032 -0.00141 -0.00573 -0.00717 -1.07863 Item Value Threshold Converged? Maximum Force 0.002803 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.152570 0.001800 NO RMS Displacement 0.033371 0.001200 NO Predicted change in Energy=-6.262774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061235 0.674399 0.445978 2 1 0 -2.869408 1.246637 0.893558 3 6 0 -2.062096 -0.671743 0.446012 4 1 0 -2.870999 -1.242925 0.893621 5 6 0 -0.997884 -1.486460 -0.191151 6 6 0 0.201823 -0.780947 -0.801282 7 1 0 0.290048 -1.165328 -1.820178 8 6 0 0.202820 0.780647 -0.801323 9 1 0 0.291534 1.164861 -1.820239 10 6 0 -0.995984 1.487723 -0.191227 11 8 0 -1.131321 -2.698606 -0.288288 12 8 0 -1.127869 2.700035 -0.288419 13 6 0 1.552032 1.126575 -0.045639 14 6 0 1.403419 0.668604 1.397755 15 6 0 1.402564 -0.670322 1.397790 16 6 0 1.550591 -1.128560 -0.045579 17 1 0 1.863082 2.160711 -0.196760 18 1 0 1.223828 1.332462 2.239707 19 1 0 1.222125 -1.333906 2.239777 20 1 0 1.860319 -2.163100 -0.196646 21 6 0 2.449459 -0.001581 -0.600522 22 1 0 2.533449 -0.001663 -1.694631 23 1 0 3.445265 -0.002205 -0.149014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086705 0.000000 3 C 1.346143 2.128904 0.000000 4 H 2.128904 2.489563 1.086705 0.000000 5 C 2.491176 3.485543 1.484010 2.178209 0.000000 6 C 2.965657 4.051671 2.587082 3.539542 1.519640 7 H 3.748145 4.812910 3.303305 4.166887 2.101339 8 C 2.587083 3.539542 2.965658 4.051672 2.637001 9 H 3.303304 4.166886 3.748144 4.812908 3.368387 10 C 1.484010 2.178209 2.491176 3.485543 2.974183 11 O 3.575060 4.470196 2.348129 2.557810 1.223332 12 O 2.348129 2.557810 3.575060 4.470196 4.189641 13 C 3.674487 4.521685 4.066643 5.104894 3.653929 14 C 3.593014 4.341128 3.835641 4.709431 3.596551 15 C 3.835639 4.709430 3.593014 4.341129 2.992151 16 C 4.066642 5.104893 3.674486 4.521685 2.577598 17 H 4.245291 4.941739 4.882926 5.931710 4.635409 18 H 3.800284 4.309764 4.246349 5.021173 4.334905 19 H 4.246347 5.021170 3.800284 4.309765 3.295622 20 H 4.882925 5.931709 4.245290 4.941738 2.937209 21 C 4.679581 5.663980 4.679581 5.663980 3.775795 22 H 5.113745 6.119464 5.113745 6.119463 4.115263 23 H 5.579728 6.520864 5.579728 6.520864 4.684695 6 7 8 9 10 6 C 0.000000 7 H 1.092557 0.000000 8 C 1.561594 2.198293 0.000000 9 H 2.198293 2.330189 1.092557 0.000000 10 C 2.637001 3.368388 1.519640 2.101339 0.000000 11 O 2.391203 2.591895 3.761428 4.392923 4.189640 12 O 3.761428 4.392926 2.391203 2.591898 1.223332 13 C 2.456156 3.161394 1.584644 2.177045 2.577598 14 C 2.894961 3.867557 2.507974 3.440647 2.992149 15 C 2.507975 3.440646 2.894960 3.867557 3.596549 16 C 1.584644 2.177045 2.456156 3.161395 3.653928 17 H 3.431994 4.021499 2.241995 2.469244 2.937210 18 H 3.841694 4.857321 3.254969 4.168984 3.295620 19 H 3.254969 4.168984 3.841693 4.857322 4.334902 20 H 2.241995 2.469243 3.431994 4.021500 4.635408 21 C 2.387380 2.739512 2.387380 2.739514 3.775795 22 H 2.615690 2.530360 2.615690 2.530363 4.115263 23 H 3.398796 3.755135 3.398796 3.755137 4.684695 11 12 13 14 15 11 O 0.000000 12 O 5.398642 0.000000 13 C 4.678812 3.117144 0.000000 14 C 4.539356 3.657501 1.521582 0.000000 15 C 3.657509 4.539350 2.309691 1.338926 0.000000 16 C 3.117147 4.678809 2.255136 2.309690 1.521581 17 H 5.708572 3.040568 1.090425 2.231626 3.281679 18 H 5.309143 3.713779 2.317955 1.087127 2.179889 19 H 3.713789 5.309136 3.374305 2.179889 1.087127 20 H 3.040572 5.708570 3.307538 3.281679 2.231625 21 C 4.493709 4.493707 1.544670 2.352968 2.352968 22 H 4.762545 4.762546 2.226045 3.359922 3.359922 23 H 5.313673 5.313670 2.206618 2.647945 2.647945 16 17 18 19 20 16 C 0.000000 17 H 3.307538 0.000000 18 H 3.374305 2.651606 0.000000 19 H 2.317954 4.308119 2.666369 0.000000 20 H 1.090425 4.323812 4.308119 2.651606 0.000000 21 C 1.544671 2.276481 3.368790 3.368790 2.276482 22 H 2.226045 2.714567 4.355917 4.355917 2.714567 23 H 2.206618 2.680259 3.524501 3.524501 2.680260 21 22 23 21 C 0.000000 22 H 1.097328 0.000000 23 H 1.093385 1.794531 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108070 0.673083 0.453097 2 1 0 -2.910790 1.244798 0.911037 3 6 0 -2.108077 -0.673060 0.453098 4 1 0 -2.910804 -1.244765 0.911039 5 6 0 -1.051620 -1.487086 -0.197704 6 6 0 0.139707 -0.780799 -0.823168 7 1 0 0.215084 -1.165099 -1.843125 8 6 0 0.139715 0.780795 -0.823170 9 1 0 0.215094 1.165090 -1.843129 10 6 0 -1.051604 1.487097 -0.197707 11 8 0 -1.185526 -2.699315 -0.293159 12 8 0 -1.185493 2.699327 -0.293159 13 6 0 1.498300 1.127560 -0.084862 14 6 0 1.368524 0.669458 1.360306 15 6 0 1.368517 -0.669468 1.360309 16 6 0 1.498288 -1.127576 -0.084858 17 1 0 1.806729 2.161896 -0.239932 18 1 0 1.199339 1.333183 2.204516 19 1 0 1.199324 -1.333187 2.204522 20 1 0 1.806705 -2.161916 -0.239923 21 6 0 2.389242 -0.000014 -0.651261 22 1 0 2.459175 -0.000017 -1.746358 23 1 0 3.390764 -0.000019 -0.212577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0804422 1.0395541 0.6632288 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 787.9246676273 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= 215 RedAO= T EigKep= 6.43D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\endo_product_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001114 -0.000002 Ang= -0.13 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. 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) = -575.576085798 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002257224 -0.000731708 0.002136272 2 1 -0.000781933 0.000158522 -0.000022751 3 6 0.002258264 0.000728938 0.002136433 4 1 -0.000782122 -0.000157550 -0.000022707 5 6 -0.004631140 0.001497282 -0.008036189 6 6 0.000332342 0.000610591 0.004761527 7 1 -0.000477778 -0.000373563 -0.001930469 8 6 0.000331355 -0.000610768 0.004761526 9 1 -0.000477206 0.000374062 -0.001930495 10 6 -0.004632655 -0.001491659 -0.008035482 11 8 0.002165755 0.000097323 0.003438757 12 8 0.002165512 -0.000100019 0.003438512 13 6 0.000651049 0.000562308 0.000335987 14 6 -0.001168898 0.003004026 0.000592267 15 6 -0.001172749 -0.003002442 0.000592419 16 6 0.000650376 -0.000563169 0.000335988 17 1 0.000331248 0.000149145 -0.000372385 18 1 0.000330328 -0.000994541 -0.000860883 19 1 0.000331595 0.000994069 -0.000860914 20 1 0.000331072 -0.000149549 -0.000372383 21 6 0.001032508 -0.000000694 -0.000255478 22 1 0.000337172 -0.000000197 0.000460604 23 1 0.000618681 -0.000000408 -0.000290154 ------------------------------------------------------------------- Cartesian Forces: Max 0.008036189 RMS 0.002136869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001893077 RMS 0.000662591 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= 1.08D-04 DEPred=-6.26D-04 R=-1.72D-01 Trust test=-1.72D-01 RLast= 3.15D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00446 0.00447 0.00687 0.00952 0.01409 Eigenvalues --- 0.01625 0.01682 0.01713 0.01780 0.02243 Eigenvalues --- 0.02566 0.02913 0.03037 0.03771 0.04105 Eigenvalues --- 0.04276 0.04371 0.04640 0.05133 0.05341 Eigenvalues --- 0.05499 0.05675 0.06095 0.06758 0.07492 Eigenvalues --- 0.08406 0.09647 0.11427 0.12441 0.13230 Eigenvalues --- 0.15700 0.15990 0.15995 0.16532 0.19040 Eigenvalues --- 0.21991 0.22573 0.22984 0.23350 0.24918 Eigenvalues --- 0.24995 0.25188 0.25372 0.26570 0.27896 Eigenvalues --- 0.30040 0.30391 0.31073 0.31891 0.32481 Eigenvalues --- 0.33195 0.33968 0.34233 0.34234 0.34342 Eigenvalues --- 0.34396 0.34649 0.37042 0.37580 0.50702 Eigenvalues --- 0.55386 0.94382 0.99029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.84229852D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45903 0.54097 Iteration 1 RMS(Cart)= 0.02501344 RMS(Int)= 0.00112834 Iteration 2 RMS(Cart)= 0.00099857 RMS(Int)= 0.00027395 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00027395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05357 0.00066 0.00130 -0.00313 -0.00183 2.05174 R2 2.54384 -0.00115 -0.00299 0.00751 0.00431 2.54815 R3 2.80437 -0.00047 0.00490 -0.01376 -0.00897 2.79541 R4 2.05357 0.00066 0.00130 -0.00313 -0.00183 2.05174 R5 2.80437 -0.00047 0.00490 -0.01376 -0.00897 2.79541 R6 2.87170 -0.00068 0.00056 -0.00161 -0.00095 2.87075 R7 2.31176 -0.00061 -0.00298 0.00810 0.00512 2.31688 R8 2.06463 0.00189 0.00352 -0.00831 -0.00479 2.05984 R9 2.95099 -0.00071 -0.00106 0.00171 0.00095 2.95194 R10 2.99454 0.00092 -0.00215 0.00777 0.00564 3.00018 R11 2.06463 0.00189 0.00352 -0.00831 -0.00479 2.05984 R12 2.87170 -0.00068 0.00056 -0.00161 -0.00095 2.87076 R13 2.99454 0.00092 -0.00215 0.00777 0.00564 3.00018 R14 2.31176 -0.00061 -0.00298 0.00810 0.00512 2.31688 R15 2.87537 -0.00030 0.00412 -0.01100 -0.00684 2.86853 R16 2.06060 0.00029 0.00005 -0.00010 -0.00005 2.06056 R17 2.91900 0.00104 0.00430 -0.01111 -0.00697 2.91203 R18 2.53020 0.00158 -0.00161 0.00504 0.00357 2.53377 R19 2.05437 -0.00133 -0.00216 0.00522 0.00306 2.05743 R20 2.87537 -0.00030 0.00412 -0.01100 -0.00684 2.86853 R21 2.05437 -0.00133 -0.00216 0.00522 0.00306 2.05743 R22 2.06060 0.00029 0.00005 -0.00010 -0.00005 2.06056 R23 2.91900 0.00104 0.00430 -0.01111 -0.00697 2.91203 R24 2.07365 -0.00043 0.00019 -0.00077 -0.00058 2.07307 R25 2.06620 0.00044 0.00078 -0.00170 -0.00092 2.06528 A1 2.12480 -0.00015 0.00405 -0.00895 -0.00532 2.11948 A2 2.00654 0.00028 -0.00294 0.01062 0.00725 2.01379 A3 2.15140 -0.00013 -0.00122 -0.00154 -0.00190 2.14950 A4 2.12480 -0.00015 0.00405 -0.00895 -0.00532 2.11948 A5 2.15140 -0.00013 -0.00122 -0.00154 -0.00190 2.14950 A6 2.00654 0.00028 -0.00294 0.01062 0.00725 2.01379 A7 2.07561 0.00025 -0.00333 0.00773 0.00496 2.08058 A8 2.09422 0.00018 0.00154 -0.00065 -0.00030 2.09392 A9 2.11093 -0.00025 0.00285 -0.00423 -0.00256 2.10837 A10 1.84922 0.00003 0.00081 -0.00329 -0.00266 1.84656 A11 2.05418 -0.00019 -0.00055 -0.00296 -0.00284 2.05134 A12 1.95913 0.00006 -0.00104 0.00509 0.00363 1.96276 A13 1.93023 -0.00019 -0.00398 0.01133 0.00720 1.93743 A14 1.87427 0.00013 0.00467 -0.00918 -0.00437 1.86990 A15 1.79141 0.00019 0.00054 -0.00139 -0.00093 1.79048 A16 1.93023 -0.00019 -0.00398 0.01133 0.00720 1.93743 A17 2.05418 -0.00019 -0.00055 -0.00295 -0.00284 2.05134 A18 1.79141 0.00019 0.00054 -0.00139 -0.00093 1.79048 A19 1.84922 0.00003 0.00081 -0.00329 -0.00266 1.84656 A20 1.87427 0.00013 0.00467 -0.00918 -0.00437 1.86990 A21 1.95912 0.00006 -0.00105 0.00509 0.00363 1.96276 A22 2.07561 0.00025 -0.00333 0.00773 0.00496 2.08058 A23 2.09422 0.00018 0.00154 -0.00064 -0.00030 2.09392 A24 2.11093 -0.00025 0.00285 -0.00423 -0.00256 2.10837 A25 1.87917 -0.00088 0.00429 -0.01340 -0.00916 1.87001 A26 1.96472 0.00027 0.00371 -0.00970 -0.00601 1.95871 A27 1.73546 0.00036 0.00101 -0.00080 0.00033 1.73579 A28 2.03172 0.00019 -0.00266 0.00811 0.00550 2.03722 A29 1.74943 0.00033 -0.00258 0.00653 0.00396 1.75339 A30 2.06819 -0.00033 -0.00338 0.00791 0.00443 2.07262 A31 1.87661 -0.00011 0.00005 -0.00026 -0.00027 1.87634 A32 2.17367 0.00031 -0.00723 0.02001 0.01273 2.18641 A33 2.22752 -0.00018 0.00874 -0.02458 -0.01585 2.21167 A34 1.87661 -0.00011 0.00005 -0.00026 -0.00027 1.87634 A35 2.22752 -0.00018 0.00874 -0.02458 -0.01585 2.21167 A36 2.17367 0.00031 -0.00723 0.02002 0.01273 2.18641 A37 1.87917 -0.00088 0.00429 -0.01340 -0.00916 1.87001 A38 1.96472 0.00027 0.00371 -0.00970 -0.00601 1.95871 A39 1.73546 0.00036 0.00101 -0.00080 0.00033 1.73579 A40 2.03172 0.00019 -0.00266 0.00811 0.00550 2.03722 A41 1.74943 0.00033 -0.00258 0.00653 0.00396 1.75339 A42 2.06819 -0.00033 -0.00338 0.00791 0.00443 2.07262 A43 1.63657 -0.00036 -0.00258 0.00662 0.00411 1.64067 A44 1.98525 0.00001 0.00307 -0.00813 -0.00511 1.98015 A45 1.96190 0.00036 0.00197 -0.00458 -0.00260 1.95930 A46 1.98525 0.00001 0.00307 -0.00813 -0.00511 1.98015 A47 1.96190 0.00036 0.00197 -0.00458 -0.00260 1.95930 A48 1.91987 -0.00033 -0.00636 0.01599 0.00964 1.92951 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.10791 -0.00023 -0.00358 0.00495 0.00142 3.10933 D3 -3.10791 0.00023 0.00358 -0.00495 -0.00142 -3.10933 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.10373 -0.00110 -0.04892 0.05178 0.00281 3.10655 D6 -0.11188 0.00160 0.00868 0.09516 0.10394 -0.00794 D7 -0.06946 -0.00133 -0.05213 0.05610 0.00394 -0.06551 D8 2.99812 0.00138 0.00547 0.09947 0.10507 3.10319 D9 0.06946 0.00133 0.05214 -0.05610 -0.00394 0.06551 D10 -2.99811 -0.00138 -0.00547 -0.09947 -0.10507 -3.10318 D11 -3.10373 0.00110 0.04892 -0.05178 -0.00281 -3.10655 D12 0.11188 -0.00160 -0.00868 -0.09516 -0.10394 0.00794 D13 -2.23465 -0.00090 -0.04427 0.04273 -0.00163 -2.23628 D14 -0.06558 -0.00125 -0.04928 0.05300 0.00374 -0.06185 D15 2.00789 -0.00109 -0.04982 0.05307 0.00332 2.01121 D16 0.83218 0.00186 0.01393 0.08670 0.10046 0.93264 D17 3.00125 0.00150 0.00893 0.09697 0.10583 3.10708 D18 -1.20846 0.00166 0.00838 0.09704 0.10541 -1.10305 D19 -2.12802 0.00027 0.00270 -0.00289 -0.00030 -2.12833 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.16034 0.00010 -0.00127 0.00363 0.00219 2.16253 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.12803 -0.00027 -0.00269 0.00289 0.00030 2.12833 D24 -1.99482 -0.00016 -0.00396 0.00652 0.00249 -1.99233 D25 1.99482 0.00016 0.00397 -0.00653 -0.00249 1.99233 D26 -2.16034 -0.00010 0.00127 -0.00364 -0.00219 -2.16253 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -1.05787 0.00045 -0.00101 0.00759 0.00615 -1.05172 D29 1.20471 0.00020 0.00181 0.00020 0.00163 1.20634 D30 -2.87306 0.00018 0.00032 0.00420 0.00406 -2.86900 D31 -3.08346 0.00030 -0.00426 0.01437 0.01005 -3.07341 D32 -0.82088 0.00006 -0.00144 0.00697 0.00553 -0.81535 D33 1.38454 0.00003 -0.00293 0.01097 0.00796 1.39249 D34 1.16444 0.00038 -0.00194 0.00602 0.00416 1.16860 D35 -2.85616 0.00013 0.00088 -0.00138 -0.00036 -2.85652 D36 -0.65075 0.00011 -0.00061 0.00262 0.00207 -0.64868 D37 0.06558 0.00125 0.04927 -0.05299 -0.00374 0.06185 D38 -3.00126 -0.00150 -0.00892 -0.09696 -0.10583 -3.10709 D39 2.23465 0.00090 0.04427 -0.04273 0.00163 2.23628 D40 -0.83219 -0.00186 -0.01393 -0.08670 -0.10045 -0.93265 D41 -2.00789 0.00109 0.04982 -0.05307 -0.00331 -2.01121 D42 1.20845 -0.00166 -0.00838 -0.09704 -0.10540 1.10305 D43 -1.16444 -0.00038 0.00194 -0.00601 -0.00416 -1.16860 D44 2.85616 -0.00013 -0.00088 0.00138 0.00036 2.85652 D45 0.65075 -0.00011 0.00061 -0.00262 -0.00207 0.64868 D46 3.08346 -0.00030 0.00426 -0.01436 -0.01005 3.07341 D47 0.82088 -0.00006 0.00144 -0.00697 -0.00553 0.81535 D48 -1.38454 -0.00003 0.00293 -0.01097 -0.00795 -1.39249 D49 1.05786 -0.00045 0.00101 -0.00759 -0.00615 1.05172 D50 -1.20472 -0.00020 -0.00182 -0.00019 -0.00163 -1.20634 D51 2.87306 -0.00018 -0.00032 -0.00419 -0.00405 2.86900 D52 1.22238 0.00023 -0.00259 0.00776 0.00528 1.22767 D53 -1.81516 0.00015 -0.02084 0.05615 0.03542 -1.77974 D54 -2.83655 -0.00001 0.00415 -0.01077 -0.00656 -2.84310 D55 0.40910 -0.00009 -0.01411 0.03762 0.02358 0.43268 D56 -0.58289 -0.00005 -0.00383 0.00970 0.00589 -0.57700 D57 2.66275 -0.00014 -0.02209 0.05810 0.03603 2.69878 D58 -1.04484 0.00065 0.00119 -0.00070 0.00055 -1.04429 D59 1.01510 0.00048 0.00425 -0.00890 -0.00464 1.01046 D60 -3.07168 0.00033 -0.00028 0.00243 0.00215 -3.06953 D61 0.87569 -0.00010 0.00530 -0.01331 -0.00798 0.86771 D62 2.93563 -0.00027 0.00835 -0.02152 -0.01317 2.92246 D63 -1.15115 -0.00041 0.00383 -0.01019 -0.00638 -1.15752 D64 3.10547 0.00021 -0.00241 0.00784 0.00550 3.11098 D65 -1.11777 0.00004 0.00065 -0.00036 0.00031 -1.11746 D66 1.07863 -0.00010 -0.00388 0.01097 0.00711 1.08574 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -3.03336 -0.00013 -0.01813 0.04680 0.02846 -3.00490 D69 3.03336 0.00013 0.01813 -0.04680 -0.02846 3.00490 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.22238 -0.00023 0.00259 -0.00776 -0.00529 -1.22767 D72 2.83655 0.00001 -0.00415 0.01077 0.00656 2.84310 D73 0.58289 0.00005 0.00383 -0.00970 -0.00589 0.57700 D74 1.81516 -0.00015 0.02084 -0.05615 -0.03543 1.77974 D75 -0.40910 0.00009 0.01411 -0.03762 -0.02358 -0.43268 D76 -2.66275 0.00014 0.02209 -0.05810 -0.03603 -2.69878 D77 1.04484 -0.00065 -0.00119 0.00070 -0.00055 1.04429 D78 -1.01510 -0.00048 -0.00425 0.00890 0.00464 -1.01046 D79 3.07168 -0.00033 0.00028 -0.00243 -0.00215 3.06953 D80 -0.87569 0.00010 -0.00530 0.01331 0.00798 -0.86771 D81 -2.93563 0.00027 -0.00835 0.02152 0.01317 -2.92246 D82 1.15115 0.00041 -0.00383 0.01019 0.00638 1.15752 D83 -3.10547 -0.00021 0.00241 -0.00784 -0.00550 -3.11098 D84 1.11777 -0.00004 -0.00065 0.00036 -0.00031 1.11746 D85 -1.07863 0.00010 0.00388 -0.01097 -0.00711 -1.08574 Item Value Threshold Converged? Maximum Force 0.001893 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.170392 0.001800 NO RMS Displacement 0.025111 0.001200 NO Predicted change in Energy=-8.319904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062704 0.675542 0.433630 2 1 0 -2.874139 1.242350 0.879862 3 6 0 -2.063565 -0.672883 0.433666 4 1 0 -2.875724 -1.238631 0.879927 5 6 0 -0.998649 -1.482652 -0.197566 6 6 0 0.202582 -0.781199 -0.808131 7 1 0 0.290892 -1.172027 -1.821839 8 6 0 0.203580 0.780898 -0.808172 9 1 0 0.292389 1.171559 -1.821900 10 6 0 -0.996754 1.483916 -0.197643 11 8 0 -1.078450 -2.706093 -0.198120 12 8 0 -1.074990 2.707459 -0.198258 13 6 0 1.557096 1.126038 -0.053563 14 6 0 1.396225 0.669551 1.385168 15 6 0 1.395368 -0.671263 1.385202 16 6 0 1.555656 -1.128029 -0.053505 17 1 0 1.863209 2.161088 -0.208280 18 1 0 1.182554 1.320667 2.231191 19 1 0 1.180865 -1.322062 2.231260 20 1 0 1.860447 -2.163477 -0.208169 21 6 0 2.449903 -0.001581 -0.606727 22 1 0 2.525343 -0.001657 -1.701151 23 1 0 3.444432 -0.002204 -0.153583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085735 0.000000 3 C 1.348425 2.127026 0.000000 4 H 2.127026 2.480981 1.085735 0.000000 5 C 2.487654 3.479073 1.479265 2.178061 0.000000 6 C 2.965735 4.050961 2.586352 3.540445 1.519138 7 H 3.747008 4.811011 3.298472 4.163104 2.097061 8 C 2.586352 3.540445 2.965735 4.050961 2.634739 9 H 3.298472 4.163103 3.747008 4.811011 3.368987 10 C 1.479265 2.178060 2.487654 3.479073 2.966569 11 O 3.578173 4.469536 2.345964 2.558481 1.226041 12 O 2.345964 2.558481 3.578173 4.469535 4.190806 13 C 3.680116 4.529973 4.072186 5.110083 3.654837 14 C 3.587429 4.338138 3.831140 4.705951 3.587819 15 C 3.831140 4.705951 3.587429 4.338138 2.982420 16 C 4.072186 5.110084 3.680116 4.529973 2.582825 17 H 4.246374 4.946777 4.884982 5.932939 4.633270 18 H 3.765516 4.276562 4.212200 4.984530 4.302918 19 H 4.212201 4.984530 3.765516 4.276562 3.267303 20 H 4.884982 5.932940 4.246374 4.946778 2.939059 21 C 4.680220 5.665928 4.680220 5.665928 3.775380 22 H 5.105494 6.112576 5.105494 6.112576 4.107631 23 H 5.579669 6.522367 5.579669 6.522367 4.683442 6 7 8 9 10 6 C 0.000000 7 H 1.090023 0.000000 8 C 1.562097 2.202058 0.000000 9 H 2.202058 2.343587 1.090023 0.000000 10 C 2.634739 3.368988 1.519138 2.097061 0.000000 11 O 2.391312 2.620099 3.764953 4.421770 4.190806 12 O 3.764953 4.421771 2.391312 2.620100 1.226042 13 C 2.457974 3.164044 1.587628 2.174528 2.582825 14 C 2.887909 3.859801 2.499107 3.428666 2.982420 15 C 2.499107 3.428666 2.887909 3.859801 3.587819 16 C 1.587627 2.174527 2.457973 3.164044 3.654837 17 H 3.431408 4.023110 2.240349 2.459759 2.939059 18 H 3.823044 4.841037 3.238436 4.152370 3.267303 19 H 3.238436 4.152370 3.823044 4.841037 4.302919 20 H 2.240349 2.459757 3.431407 4.023109 4.633270 21 C 2.387221 2.740031 2.387220 2.740031 3.775380 22 H 2.607756 2.525292 2.607755 2.525292 4.107631 23 H 3.397773 3.754514 3.397773 3.754515 4.683442 11 12 13 14 15 11 O 0.000000 12 O 5.413553 0.000000 13 C 4.653195 3.074037 0.000000 14 C 4.475018 3.573123 1.517961 0.000000 15 C 3.573125 4.475017 2.307919 1.340814 0.000000 16 C 3.074039 4.653194 2.254067 2.307919 1.517961 17 H 5.687083 2.988584 1.090400 2.232002 3.283332 18 H 5.218092 3.594707 2.323417 1.088744 2.174574 19 H 3.594710 5.218091 3.369741 2.174574 1.088744 20 H 2.988586 5.687083 3.307089 3.283332 2.232002 21 C 4.464373 4.464372 1.540980 2.351234 2.351234 22 H 4.749779 4.749778 2.218951 3.354220 3.354220 23 H 5.269674 5.269673 2.201130 2.648427 2.648427 16 17 18 19 20 16 C 0.000000 17 H 3.307089 0.000000 18 H 3.369741 2.668449 0.000000 19 H 2.323417 4.306887 2.642729 0.000000 20 H 1.090400 4.324566 4.306887 2.668450 0.000000 21 C 1.540980 2.275984 3.377617 3.377617 2.275984 22 H 2.218951 2.710083 4.360612 4.360612 2.710083 23 H 2.201130 2.680129 3.543054 3.543055 2.680129 21 22 23 21 C 0.000000 22 H 1.097021 0.000000 23 H 1.092899 1.799914 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123499 0.674215 0.401934 2 1 0 -2.935996 1.240494 0.846903 3 6 0 -2.123501 -0.674210 0.401935 4 1 0 -2.935999 -1.240486 0.846904 5 6 0 -1.057077 -1.483283 -0.227641 6 6 0 0.144665 -0.781049 -0.836299 7 1 0 0.234819 -1.171795 -1.849876 8 6 0 0.144667 0.781048 -0.836299 9 1 0 0.234821 1.171792 -1.849878 10 6 0 -1.057074 1.483285 -0.227642 11 8 0 -1.136097 -2.706775 -0.228351 12 8 0 -1.136089 2.706778 -0.228350 13 6 0 1.496774 1.127032 -0.079555 14 6 0 1.333932 0.670405 1.358910 15 6 0 1.333930 -0.670408 1.358910 16 6 0 1.496772 -1.127035 -0.079554 17 1 0 1.802471 2.162281 -0.233765 18 1 0 1.118515 1.321364 2.204613 19 1 0 1.118512 -1.321365 2.204613 20 1 0 1.802466 -2.162285 -0.233764 21 6 0 2.391169 -0.000003 -0.631342 22 1 0 2.468330 -0.000003 -1.725645 23 1 0 3.384985 -0.000004 -0.176635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0826911 1.0527634 0.6659350 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 789.2339115110 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= 215 RedAO= T EigKep= 6.63D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\endo_product_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.005028 -0.000002 Ang= -0.58 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. 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) = -575.576505391 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 -0.001000312 -0.004983789 -0.001827777 2 1 -0.000373357 0.001044726 0.000964248 3 6 -0.000993854 0.004984994 -0.001828061 4 1 -0.000374677 -0.001044258 0.000964337 5 6 0.002617719 -0.004977365 0.002802970 6 6 -0.000980066 0.002114642 0.002805031 7 1 -0.000030264 -0.000181450 -0.004212888 8 6 -0.000982833 -0.002113226 0.002805169 9 1 -0.000029979 0.000181308 -0.004212880 10 6 0.002624412 0.004974336 0.002802897 11 8 -0.000009288 0.003691959 -0.000947033 12 8 -0.000014086 -0.003692161 -0.000946944 13 6 -0.002490310 0.002712418 0.000236382 14 6 -0.001704310 0.000646412 0.003402286 15 6 -0.001705100 -0.000643944 0.003402324 16 6 -0.002493643 -0.002709336 0.000236511 17 1 0.000731989 -0.000062250 -0.000143651 18 1 0.001324961 -0.000549955 -0.002400709 19 1 0.001325663 0.000548096 -0.002400718 20 1 0.000732056 0.000061376 -0.000143624 21 6 0.001206984 -0.000000870 -0.000952398 22 1 0.001424718 -0.000000878 0.000453056 23 1 0.001193576 -0.000000785 -0.000858529 ------------------------------------------------------------------- Cartesian Forces: Max 0.004984994 RMS 0.002131282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003980455 RMS 0.000890727 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 2 3 4 DE= -4.20D-04 DEPred=-8.32D-04 R= 5.04D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 4.2426D-01 1.0408D+00 Trust test= 5.04D-01 RLast= 3.47D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00386 0.00445 0.00678 0.01053 0.01411 Eigenvalues --- 0.01621 0.01666 0.01738 0.01772 0.02236 Eigenvalues --- 0.02919 0.02988 0.03315 0.03746 0.04100 Eigenvalues --- 0.04366 0.04437 0.04673 0.05156 0.05358 Eigenvalues --- 0.05505 0.05697 0.06509 0.06748 0.07509 Eigenvalues --- 0.08407 0.09558 0.11610 0.12474 0.14618 Eigenvalues --- 0.15535 0.15991 0.15993 0.16538 0.19717 Eigenvalues --- 0.22001 0.22577 0.23022 0.23344 0.24989 Eigenvalues --- 0.24992 0.25151 0.25370 0.26577 0.28762 Eigenvalues --- 0.30035 0.30400 0.31891 0.32023 0.32480 Eigenvalues --- 0.33372 0.33992 0.34233 0.34252 0.34396 Eigenvalues --- 0.34417 0.34705 0.37042 0.38338 0.50036 Eigenvalues --- 0.56113 0.96927 0.99029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.31759142D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55912 0.23860 0.20229 Iteration 1 RMS(Cart)= 0.00649364 RMS(Int)= 0.00010167 Iteration 2 RMS(Cart)= 0.00005707 RMS(Int)= 0.00008428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05174 0.00122 0.00129 0.00170 0.00299 2.05474 R2 2.54815 -0.00264 -0.00302 -0.00157 -0.00462 2.54354 R3 2.79541 0.00133 0.00579 -0.00128 0.00449 2.79990 R4 2.05174 0.00122 0.00129 0.00170 0.00299 2.05474 R5 2.79541 0.00133 0.00579 -0.00128 0.00449 2.79990 R6 2.87075 -0.00059 0.00063 -0.00175 -0.00111 2.86965 R7 2.31688 -0.00368 -0.00337 -0.00052 -0.00389 2.31299 R8 2.05984 0.00398 0.00343 0.00627 0.00970 2.06955 R9 2.95194 -0.00102 -0.00082 -0.00259 -0.00333 2.94861 R10 3.00018 0.00021 -0.00329 0.00221 -0.00106 2.99912 R11 2.05984 0.00398 0.00343 0.00627 0.00970 2.06955 R12 2.87076 -0.00059 0.00063 -0.00175 -0.00111 2.86965 R13 3.00018 0.00021 -0.00329 0.00221 -0.00106 2.99912 R14 2.31688 -0.00368 -0.00337 -0.00052 -0.00389 2.31299 R15 2.86853 0.00126 0.00456 -0.00005 0.00450 2.87303 R16 2.06056 0.00017 0.00004 0.00049 0.00053 2.06109 R17 2.91203 0.00196 0.00468 0.00255 0.00720 2.91923 R18 2.53377 0.00099 -0.00218 0.00326 0.00107 2.53484 R19 2.05743 -0.00245 -0.00216 -0.00332 -0.00548 2.05195 R20 2.86853 0.00126 0.00456 -0.00005 0.00450 2.87303 R21 2.05743 -0.00245 -0.00216 -0.00332 -0.00548 2.05195 R22 2.06056 0.00017 0.00004 0.00049 0.00053 2.06109 R23 2.91203 0.00196 0.00468 0.00255 0.00720 2.91923 R24 2.07307 -0.00035 0.00033 -0.00101 -0.00068 2.07238 R25 2.06528 0.00073 0.00070 0.00105 0.00174 2.06702 A1 2.11948 0.00038 0.00386 -0.00062 0.00312 2.12259 A2 2.01379 -0.00057 -0.00430 0.00092 -0.00350 2.01030 A3 2.14950 0.00020 0.00038 0.00013 0.00067 2.15017 A4 2.11948 0.00038 0.00386 -0.00062 0.00312 2.12259 A5 2.14950 0.00020 0.00038 0.00013 0.00067 2.15017 A6 2.01379 -0.00057 -0.00430 0.00092 -0.00350 2.01030 A7 2.08058 -0.00044 -0.00343 0.00143 -0.00151 2.07907 A8 2.09392 0.00051 0.00071 0.00053 0.00140 2.09532 A9 2.10837 -0.00005 0.00220 -0.00193 0.00043 2.10880 A10 1.84656 0.00040 0.00148 0.00132 0.00276 1.84932 A11 2.05134 0.00027 0.00105 0.00036 0.00153 2.05287 A12 1.96276 -0.00094 -0.00199 -0.00201 -0.00408 1.95868 A13 1.93743 -0.00069 -0.00466 -0.00331 -0.00801 1.92942 A14 1.86990 0.00054 0.00367 0.00278 0.00648 1.87638 A15 1.79048 0.00041 0.00061 0.00099 0.00159 1.79207 A16 1.93743 -0.00069 -0.00466 -0.00331 -0.00801 1.92942 A17 2.05134 0.00027 0.00105 0.00036 0.00153 2.05287 A18 1.79048 0.00041 0.00061 0.00099 0.00159 1.79207 A19 1.84656 0.00040 0.00148 0.00132 0.00276 1.84932 A20 1.86990 0.00054 0.00367 0.00278 0.00648 1.87638 A21 1.96276 -0.00094 -0.00199 -0.00201 -0.00408 1.95868 A22 2.08058 -0.00044 -0.00343 0.00143 -0.00151 2.07907 A23 2.09392 0.00051 0.00071 0.00053 0.00140 2.09532 A24 2.10837 -0.00005 0.00220 -0.00193 0.00043 2.10880 A25 1.87001 -0.00042 0.00564 -0.00522 0.00040 1.87041 A26 1.95871 0.00056 0.00404 0.00110 0.00514 1.96385 A27 1.73579 0.00008 0.00023 0.00201 0.00225 1.73804 A28 2.03722 0.00010 -0.00342 0.00335 0.00000 2.03722 A29 1.75339 0.00022 -0.00271 0.00003 -0.00266 1.75073 A30 2.07262 -0.00061 -0.00321 -0.00199 -0.00521 2.06741 A31 1.87634 -0.00005 0.00014 0.00017 0.00032 1.87666 A32 2.18641 -0.00103 -0.00832 0.00144 -0.00673 2.17967 A33 2.21167 0.00110 0.01026 -0.00135 0.00900 2.22067 A34 1.87634 -0.00005 0.00014 0.00017 0.00032 1.87666 A35 2.21167 0.00110 0.01026 -0.00135 0.00900 2.22067 A36 2.18641 -0.00103 -0.00832 0.00144 -0.00674 2.17967 A37 1.87001 -0.00042 0.00564 -0.00522 0.00040 1.87041 A38 1.95871 0.00056 0.00404 0.00110 0.00514 1.96385 A39 1.73579 0.00008 0.00023 0.00201 0.00225 1.73804 A40 2.03722 0.00010 -0.00342 0.00335 0.00000 2.03722 A41 1.75339 0.00022 -0.00271 0.00003 -0.00266 1.75073 A42 2.07262 -0.00061 -0.00321 -0.00199 -0.00521 2.06741 A43 1.64067 -0.00071 -0.00277 0.00022 -0.00252 1.63815 A44 1.98015 0.00032 0.00340 0.00065 0.00404 1.98419 A45 1.95930 0.00057 0.00188 0.00141 0.00327 1.96258 A46 1.98015 0.00032 0.00340 0.00065 0.00404 1.98419 A47 1.95930 0.00057 0.00188 0.00141 0.00327 1.96258 A48 1.92951 -0.00092 -0.00663 -0.00354 -0.01016 1.91934 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.10933 0.00047 -0.00197 0.01662 0.01468 3.12401 D3 -3.10933 -0.00047 0.00197 -0.01662 -0.01468 -3.12401 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.10655 0.00005 -0.01953 0.01993 0.00043 3.10697 D6 -0.00794 -0.00080 -0.04258 0.01844 -0.02413 -0.03207 D7 -0.06551 0.00051 -0.02123 0.03560 0.01435 -0.05116 D8 3.10319 -0.00034 -0.04428 0.03411 -0.01021 3.09297 D9 0.06551 -0.00051 0.02123 -0.03560 -0.01435 0.05117 D10 -3.10318 0.00034 0.04428 -0.03412 0.01021 -3.09298 D11 -3.10655 -0.00005 0.01953 -0.01993 -0.00042 -3.10697 D12 0.00794 0.00080 0.04258 -0.01845 0.02413 0.03207 D13 -2.23628 0.00087 -0.01583 0.03666 0.02080 -2.21548 D14 -0.06185 0.00048 -0.02007 0.03360 0.01352 -0.04832 D15 2.01121 0.00047 -0.02009 0.03357 0.01349 2.02470 D16 0.93264 0.00001 -0.03908 0.03512 -0.00396 0.92868 D17 3.10708 -0.00038 -0.04332 0.03206 -0.01124 3.09584 D18 -1.10305 -0.00039 -0.04334 0.03203 -0.01128 -1.11432 D19 -2.12833 -0.00017 0.00114 0.00075 0.00186 -2.12647 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.16253 -0.00073 -0.00144 -0.00159 -0.00306 2.15947 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.12833 0.00017 -0.00114 -0.00075 -0.00186 2.12647 D24 -1.99233 -0.00055 -0.00258 -0.00233 -0.00492 -1.99724 D25 1.99233 0.00055 0.00258 0.00233 0.00492 1.99725 D26 -2.16253 0.00073 0.00144 0.00159 0.00306 -2.15947 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -1.05172 -0.00001 -0.00309 0.00140 -0.00174 -1.05346 D29 1.20634 0.00021 -0.00004 0.00249 0.00238 1.20872 D30 -2.86900 -0.00018 -0.00167 0.00195 0.00021 -2.86879 D31 -3.07341 -0.00032 -0.00602 -0.00080 -0.00681 -3.08022 D32 -0.81535 -0.00010 -0.00298 0.00030 -0.00269 -0.81804 D33 1.39249 -0.00049 -0.00460 -0.00025 -0.00486 1.38764 D34 1.16860 0.00004 -0.00256 0.00133 -0.00119 1.16742 D35 -2.85652 0.00026 0.00049 0.00243 0.00293 -2.85359 D36 -0.64868 -0.00013 -0.00114 0.00188 0.00076 -0.64792 D37 0.06185 -0.00048 0.02007 -0.03360 -0.01353 0.04832 D38 -3.10709 0.00038 0.04332 -0.03206 0.01125 -3.09584 D39 2.23628 -0.00087 0.01583 -0.03666 -0.02080 2.21548 D40 -0.93265 -0.00001 0.03908 -0.03511 0.00397 -0.92868 D41 -2.01121 -0.00047 0.02009 -0.03357 -0.01349 -2.02470 D42 1.10305 0.00039 0.04334 -0.03203 0.01128 1.11433 D43 -1.16860 -0.00004 0.00256 -0.00134 0.00119 -1.16742 D44 2.85652 -0.00026 -0.00049 -0.00243 -0.00293 2.85359 D45 0.64868 0.00013 0.00114 -0.00188 -0.00077 0.64792 D46 3.07341 0.00032 0.00602 0.00080 0.00681 3.08022 D47 0.81535 0.00010 0.00297 -0.00030 0.00269 0.81804 D48 -1.39249 0.00049 0.00460 0.00025 0.00486 -1.38764 D49 1.05172 0.00001 0.00309 -0.00140 0.00174 1.05346 D50 -1.20634 -0.00021 0.00004 -0.00249 -0.00238 -1.20872 D51 2.86900 0.00018 0.00167 -0.00195 -0.00021 2.86879 D52 1.22767 -0.00026 -0.00330 0.00112 -0.00213 1.22554 D53 -1.77974 -0.00055 -0.02341 -0.00074 -0.02424 -1.80398 D54 -2.84310 0.00022 0.00444 0.00067 0.00519 -2.83791 D55 0.43268 -0.00007 -0.01567 -0.00119 -0.01692 0.41576 D56 -0.57700 -0.00032 -0.00403 0.00031 -0.00370 -0.58070 D57 2.69878 -0.00061 -0.02414 -0.00154 -0.02582 2.67297 D58 -1.04429 0.00051 0.00020 0.00445 0.00465 -1.03965 D59 1.01046 0.00059 0.00363 0.00550 0.00914 1.01960 D60 -3.06953 0.00007 -0.00105 0.00237 0.00132 -3.06821 D61 0.86771 0.00015 0.00550 -0.00049 0.00499 0.87270 D62 2.92246 0.00023 0.00893 0.00056 0.00949 2.93195 D63 -1.15752 -0.00029 0.00424 -0.00257 0.00166 -1.15586 D64 3.11098 0.00007 -0.00333 0.00262 -0.00071 3.11027 D65 -1.11746 0.00015 0.00010 0.00368 0.00379 -1.11367 D66 1.08574 -0.00037 -0.00458 0.00055 -0.00404 1.08170 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -3.00490 -0.00009 -0.01932 -0.00217 -0.02121 -3.02611 D69 3.00490 0.00009 0.01932 0.00217 0.02121 3.02611 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.22767 0.00026 0.00330 -0.00112 0.00213 -1.22554 D72 2.84310 -0.00022 -0.00444 -0.00067 -0.00520 2.83791 D73 0.57700 0.00032 0.00403 -0.00031 0.00370 0.58070 D74 1.77974 0.00055 0.02341 0.00074 0.02424 1.80398 D75 -0.43268 0.00007 0.01567 0.00119 0.01692 -0.41576 D76 -2.69878 0.00061 0.02414 0.00154 0.02582 -2.67297 D77 1.04429 -0.00051 -0.00020 -0.00445 -0.00465 1.03965 D78 -1.01046 -0.00059 -0.00363 -0.00550 -0.00914 -1.01960 D79 3.06953 -0.00007 0.00105 -0.00237 -0.00132 3.06821 D80 -0.86771 -0.00015 -0.00550 0.00049 -0.00499 -0.87270 D81 -2.92246 -0.00023 -0.00893 -0.00056 -0.00949 -2.93195 D82 1.15752 0.00029 -0.00424 0.00257 -0.00166 1.15586 D83 -3.11098 -0.00007 0.00333 -0.00262 0.00071 -3.11027 D84 1.11746 -0.00015 -0.00010 -0.00368 -0.00378 1.11367 D85 -1.08574 0.00037 0.00458 -0.00055 0.00404 -1.08170 Item Value Threshold Converged? Maximum Force 0.003980 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.037385 0.001800 NO RMS Displacement 0.006498 0.001200 NO Predicted change in Energy=-2.828415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.069921 0.674324 0.428511 2 1 0 -2.879164 1.244847 0.877836 3 6 0 -2.070781 -0.671657 0.428545 4 1 0 -2.880752 -1.241122 0.877899 5 6 0 -0.997973 -1.483558 -0.192071 6 6 0 0.199743 -0.780316 -0.806018 7 1 0 0.283347 -1.164784 -1.828057 8 6 0 0.200739 0.780019 -0.806058 9 1 0 0.284834 1.164327 -1.828117 10 6 0 -0.996076 1.484821 -0.192145 11 8 0 -1.082026 -2.704597 -0.203361 12 8 0 -1.078570 2.705967 -0.203500 13 6 0 1.553570 1.127498 -0.052479 14 6 0 1.394803 0.669836 1.388624 15 6 0 1.393946 -0.671545 1.388659 16 6 0 1.552128 -1.129485 -0.052421 17 1 0 1.864328 2.161438 -0.207328 18 1 0 1.202337 1.327014 2.231317 19 1 0 1.200640 -1.328433 2.231386 20 1 0 1.861564 -2.163830 -0.207216 21 6 0 2.452298 -0.001583 -0.603696 22 1 0 2.538921 -0.001666 -1.696929 23 1 0 3.447627 -0.002207 -0.150083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087319 0.000000 3 C 1.345982 2.127988 0.000000 4 H 2.127988 2.485970 1.087319 0.000000 5 C 2.488101 3.482495 1.481642 2.179098 0.000000 6 C 2.965031 4.051705 2.586741 3.540814 1.518552 7 H 3.743299 4.809329 3.298082 4.164078 2.102343 8 C 2.586741 3.540814 2.965031 4.051705 2.633946 9 H 3.298081 4.164078 3.743298 4.809329 3.366531 10 C 1.481642 2.179098 2.488101 3.482495 2.968380 11 O 3.576634 4.471778 2.347294 2.558574 1.223981 12 O 2.347294 2.558574 3.576634 4.471778 4.190315 13 C 3.683260 4.530826 4.074833 5.112649 3.653419 14 C 3.595296 4.342618 3.838180 4.710942 3.586235 15 C 3.838180 4.710941 3.595295 4.342618 2.979823 16 C 4.074833 5.112648 3.683260 4.530826 2.578349 17 H 4.253718 4.951609 4.890383 5.938933 4.634544 18 H 3.792596 4.300850 4.237685 5.009858 4.314335 19 H 4.237684 5.009857 3.792596 4.300849 3.275837 20 H 4.890382 5.938932 4.253717 4.951608 2.939379 21 C 4.687511 5.672125 4.687511 5.672125 3.777572 22 H 5.120144 6.126895 5.120144 6.126895 4.119492 23 H 5.588900 6.529934 5.588900 6.529934 4.686099 6 7 8 9 10 6 C 0.000000 7 H 1.095157 0.000000 8 C 1.560336 2.198537 0.000000 9 H 2.198537 2.329111 1.095157 0.000000 10 C 2.633946 3.366532 1.518552 2.102344 0.000000 11 O 2.389348 2.622004 3.761819 4.413243 4.190315 12 O 3.761819 4.413243 2.389348 2.622003 1.223981 13 C 2.457728 3.165549 1.587065 2.182645 2.578349 14 C 2.889215 3.866291 2.500911 3.438601 2.979821 15 C 2.500912 3.438601 2.889215 3.866291 3.586233 16 C 1.587065 2.182645 2.457728 3.165550 3.653418 17 H 3.432666 4.023682 2.243730 2.473053 2.939379 18 H 3.830332 4.850992 3.244695 4.165007 3.275835 19 H 3.244696 4.165008 3.830331 4.850992 4.314332 20 H 2.243730 2.473052 3.432666 4.023683 4.634543 21 C 2.391937 2.748899 2.391938 2.748900 3.777572 22 H 2.621406 2.541191 2.621407 2.541192 4.119492 23 H 3.403595 3.765614 3.403595 3.765616 4.686098 11 12 13 14 15 11 O 0.000000 12 O 5.410565 0.000000 13 C 4.653395 3.072871 0.000000 14 C 4.478381 3.577466 1.520342 0.000000 15 C 3.577466 4.478381 2.310610 1.341382 0.000000 16 C 3.072870 4.653395 2.256983 2.310610 1.520342 17 H 5.688525 2.992854 1.090679 2.234367 3.285458 18 H 5.234488 3.610039 2.319245 1.085844 2.177390 19 H 3.610040 5.234487 3.372269 2.177390 1.085844 20 H 2.992852 5.688525 3.309326 3.285458 2.234367 21 C 4.467438 4.467438 1.544789 2.353389 2.353389 22 H 4.758974 4.758975 2.224891 3.358654 3.358654 23 H 5.274799 5.274800 2.207535 2.652046 2.652046 16 17 18 19 20 16 C 0.000000 17 H 3.309326 0.000000 18 H 3.372269 2.661107 0.000000 19 H 2.319245 4.308946 2.655447 0.000000 20 H 1.090679 4.325269 4.308946 2.661107 0.000000 21 C 1.544789 2.276285 3.371183 3.371183 2.276285 22 H 2.224891 2.711643 4.356944 4.356944 2.711642 23 H 2.207535 2.681692 3.532595 3.532595 2.681692 21 22 23 21 C 0.000000 22 H 1.096659 0.000000 23 H 1.093822 1.794012 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.127794 0.672992 0.401694 2 1 0 -2.937048 1.242986 0.851670 3 6 0 -2.127795 -0.672990 0.401694 4 1 0 -2.937049 -1.242983 0.851670 5 6 0 -1.054957 -1.484189 -0.219786 6 6 0 0.141826 -0.780168 -0.834655 7 1 0 0.224873 -1.164556 -1.856770 8 6 0 0.141827 0.780168 -0.834655 9 1 0 0.224873 1.164555 -1.856770 10 6 0 -1.054955 1.484190 -0.219784 11 8 0 -1.138240 -2.705282 -0.231042 12 8 0 -1.138237 2.705283 -0.231043 13 6 0 1.495028 1.128491 -0.082131 14 6 0 1.337685 0.670691 1.359085 15 6 0 1.337684 -0.670691 1.359086 16 6 0 1.495026 -1.128492 -0.082130 17 1 0 1.805004 2.162633 -0.237197 18 1 0 1.145461 1.327724 2.201946 19 1 0 1.145459 -1.327723 2.201948 20 1 0 1.805001 -2.162636 -0.237195 21 6 0 2.394042 -0.000002 -0.634083 22 1 0 2.479806 -0.000002 -1.727383 23 1 0 3.389728 -0.000002 -0.181252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0830558 1.0506168 0.6652235 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 788.9004577762 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= 215 RedAO= T EigKep= 6.51D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\endo_product_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000711 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -575.576852941 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232771 -0.001298400 -0.000201210 2 1 -0.000016593 0.000262955 0.000099351 3 6 -0.000231237 0.001298704 -0.000201557 4 1 -0.000016939 -0.000262945 0.000099339 5 6 0.000262580 -0.001764312 -0.000127273 6 6 0.000376426 0.000604025 0.000830811 7 1 -0.000201565 0.000150991 -0.000729017 8 6 0.000375727 -0.000604447 0.000830967 9 1 -0.000201790 -0.000150722 -0.000728967 10 6 0.000264542 0.001763994 -0.000128094 11 8 0.000210710 0.001044892 0.000269841 12 8 0.000209481 -0.001045195 0.000270125 13 6 -0.000668128 0.000762722 -0.000217403 14 6 -0.000594784 -0.000382042 0.000800352 15 6 -0.000594309 0.000382851 0.000800347 16 6 -0.000669089 -0.000761931 -0.000217369 17 1 0.000156671 -0.000107770 0.000037782 18 1 0.000357564 -0.000033089 -0.000557247 19 1 0.000357603 0.000032588 -0.000557251 20 1 0.000156799 0.000107590 0.000037794 21 6 0.000051738 -0.000000051 -0.000170778 22 1 0.000408954 -0.000000253 0.000006659 23 1 0.000238410 -0.000000157 -0.000247201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764312 RMS 0.000562350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059396 RMS 0.000219997 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 2 3 4 5 DE= -3.48D-04 DEPred=-2.83D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 7.1352D-01 3.0880D-01 Trust test= 1.23D+00 RLast= 1.03D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00323 0.00444 0.00677 0.01015 0.01412 Eigenvalues --- 0.01623 0.01671 0.01693 0.01775 0.02239 Eigenvalues --- 0.02915 0.02972 0.03415 0.03771 0.04107 Eigenvalues --- 0.04367 0.04391 0.04658 0.05159 0.05354 Eigenvalues --- 0.05489 0.05661 0.06262 0.06754 0.07545 Eigenvalues --- 0.08433 0.09646 0.11598 0.12480 0.14044 Eigenvalues --- 0.15657 0.15997 0.16003 0.16507 0.18813 Eigenvalues --- 0.22008 0.22567 0.23012 0.23317 0.25000 Eigenvalues --- 0.25067 0.25250 0.25462 0.26575 0.28636 Eigenvalues --- 0.30041 0.30409 0.31869 0.31891 0.32484 Eigenvalues --- 0.33286 0.33981 0.34233 0.34237 0.34357 Eigenvalues --- 0.34396 0.34861 0.37042 0.37558 0.50613 Eigenvalues --- 0.55666 0.95336 0.99029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99545838D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65878 -0.41336 -0.16703 -0.07838 Iteration 1 RMS(Cart)= 0.01593706 RMS(Int)= 0.00020032 Iteration 2 RMS(Cart)= 0.00025475 RMS(Int)= 0.00009211 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05474 0.00019 0.00133 -0.00049 0.00085 2.05558 R2 2.54354 -0.00057 -0.00155 0.00028 -0.00119 2.54235 R3 2.79990 0.00040 0.00005 0.00085 0.00094 2.80083 R4 2.05474 0.00019 0.00133 -0.00049 0.00085 2.05558 R5 2.79990 0.00040 0.00005 0.00085 0.00094 2.80083 R6 2.86965 -0.00004 -0.00104 0.00054 -0.00054 2.86911 R7 2.31299 -0.00106 -0.00088 -0.00042 -0.00130 2.31169 R8 2.06955 0.00061 0.00471 -0.00162 0.00309 2.07263 R9 2.94861 -0.00026 -0.00181 -0.00020 -0.00215 2.94645 R10 2.99912 -0.00036 0.00099 -0.00291 -0.00193 2.99718 R11 2.06955 0.00061 0.00471 -0.00162 0.00309 2.07263 R12 2.86965 -0.00004 -0.00104 0.00054 -0.00054 2.86911 R13 2.99912 -0.00036 0.00099 -0.00291 -0.00193 2.99718 R14 2.31299 -0.00106 -0.00088 -0.00042 -0.00130 2.31169 R15 2.87303 0.00035 0.00069 0.00042 0.00110 2.87413 R16 2.06109 -0.00006 0.00033 -0.00059 -0.00026 2.06083 R17 2.91923 0.00035 0.00241 -0.00034 0.00213 2.92136 R18 2.53484 -0.00011 0.00182 -0.00156 0.00023 2.53508 R19 2.05195 -0.00052 -0.00255 0.00030 -0.00225 2.04970 R20 2.87303 0.00035 0.00069 0.00042 0.00110 2.87413 R21 2.05195 -0.00052 -0.00255 0.00030 -0.00225 2.04970 R22 2.06109 -0.00006 0.00033 -0.00059 -0.00026 2.06083 R23 2.91923 0.00035 0.00241 -0.00034 0.00213 2.92136 R24 2.07238 0.00003 -0.00062 0.00062 0.00000 2.07238 R25 2.06702 0.00011 0.00081 -0.00031 0.00050 2.06752 A1 2.12259 0.00013 0.00016 0.00064 0.00086 2.12346 A2 2.01030 -0.00026 -0.00010 -0.00172 -0.00175 2.00855 A3 2.15017 0.00014 0.00015 0.00117 0.00101 2.15118 A4 2.12259 0.00013 0.00016 0.00064 0.00086 2.12346 A5 2.15017 0.00014 0.00015 0.00117 0.00101 2.15118 A6 2.01030 -0.00026 -0.00010 -0.00172 -0.00175 2.00855 A7 2.07907 -0.00029 0.00071 -0.00156 -0.00141 2.07766 A8 2.09532 0.00014 0.00062 0.00031 0.00093 2.09625 A9 2.10880 0.00015 -0.00076 0.00124 0.00048 2.10928 A10 1.84932 0.00004 0.00105 -0.00095 0.00016 1.84948 A11 2.05287 0.00016 0.00039 0.00125 0.00142 2.05429 A12 1.95868 -0.00031 -0.00164 -0.00072 -0.00222 1.95646 A13 1.92942 -0.00019 -0.00293 -0.00127 -0.00415 1.92527 A14 1.87638 0.00020 0.00252 0.00149 0.00397 1.88035 A15 1.79207 0.00010 0.00074 0.00030 0.00107 1.79314 A16 1.92942 -0.00019 -0.00293 -0.00127 -0.00415 1.92527 A17 2.05287 0.00016 0.00039 0.00125 0.00142 2.05429 A18 1.79207 0.00010 0.00074 0.00030 0.00107 1.79314 A19 1.84932 0.00004 0.00105 -0.00096 0.00016 1.84948 A20 1.87638 0.00020 0.00252 0.00149 0.00397 1.88035 A21 1.95868 -0.00031 -0.00164 -0.00072 -0.00222 1.95646 A22 2.07907 -0.00029 0.00071 -0.00156 -0.00141 2.07766 A23 2.09532 0.00014 0.00062 0.00031 0.00093 2.09625 A24 2.10880 0.00015 -0.00076 0.00124 0.00048 2.10928 A25 1.87041 -0.00021 -0.00261 -0.00083 -0.00341 1.86701 A26 1.96385 0.00018 0.00137 0.00112 0.00250 1.96635 A27 1.73804 0.00003 0.00142 -0.00120 0.00018 1.73822 A28 2.03722 0.00005 0.00173 -0.00054 0.00114 2.03836 A29 1.75073 0.00009 -0.00041 0.00075 0.00034 1.75107 A30 2.06741 -0.00017 -0.00185 0.00046 -0.00136 2.06605 A31 1.87666 0.00001 0.00014 0.00029 0.00043 1.87709 A32 2.17967 -0.00033 -0.00026 -0.00115 -0.00154 2.17814 A33 2.22067 0.00033 0.00077 0.00153 0.00220 2.22288 A34 1.87666 0.00001 0.00014 0.00029 0.00043 1.87709 A35 2.22067 0.00033 0.00077 0.00153 0.00220 2.22288 A36 2.17967 -0.00033 -0.00026 -0.00115 -0.00154 2.17814 A37 1.87041 -0.00021 -0.00261 -0.00083 -0.00341 1.86700 A38 1.96385 0.00018 0.00137 0.00112 0.00250 1.96635 A39 1.73804 0.00003 0.00142 -0.00119 0.00019 1.73822 A40 2.03722 0.00005 0.00173 -0.00054 0.00114 2.03836 A41 1.75073 0.00009 -0.00041 0.00075 0.00034 1.75107 A42 2.06741 -0.00017 -0.00185 0.00046 -0.00136 2.06605 A43 1.63815 -0.00018 -0.00028 0.00039 0.00007 1.63822 A44 1.98419 0.00012 0.00096 0.00079 0.00177 1.98596 A45 1.96258 0.00011 0.00123 -0.00035 0.00089 1.96347 A46 1.98419 0.00012 0.00096 0.00079 0.00177 1.98596 A47 1.96258 0.00011 0.00123 -0.00035 0.00089 1.96347 A48 1.91934 -0.00025 -0.00341 -0.00103 -0.00444 1.91490 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12401 0.00012 0.01054 0.00602 0.01656 3.14057 D3 -3.12401 -0.00012 -0.01054 -0.00601 -0.01656 -3.14057 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 3.10697 -0.00004 0.00806 0.01481 0.02287 3.12984 D6 -0.03207 0.00001 0.00835 0.01424 0.02260 -0.00948 D7 -0.05116 0.00008 0.01797 0.02049 0.03845 -0.01271 D8 3.09297 0.00012 0.01827 0.01991 0.03818 3.13115 D9 0.05117 -0.00008 -0.01797 -0.02050 -0.03846 0.01270 D10 -3.09298 -0.00012 -0.01827 -0.01989 -0.03815 -3.13113 D11 -3.10697 0.00003 -0.00806 -0.01482 -0.02288 -3.12985 D12 0.03207 -0.00001 -0.00835 -0.01421 -0.02257 0.00950 D13 -2.21548 0.00018 0.01972 0.02096 0.04072 -2.17477 D14 -0.04832 0.00008 0.01697 0.01936 0.03632 -0.01200 D15 2.02470 0.00007 0.01692 0.02012 0.03702 2.06171 D16 0.92868 0.00022 0.02003 0.02034 0.04040 0.96908 D17 3.09584 0.00012 0.01727 0.01875 0.03601 3.13185 D18 -1.11432 0.00012 0.01723 0.01951 0.03671 -1.07762 D19 -2.12647 -0.00002 0.00076 0.00141 0.00222 -2.12425 D20 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 2.15947 -0.00022 -0.00129 0.00008 -0.00115 2.15832 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.12647 0.00002 -0.00076 -0.00142 -0.00223 2.12425 D24 -1.99724 -0.00020 -0.00205 -0.00134 -0.00337 -2.00061 D25 1.99725 0.00020 0.00205 0.00133 0.00336 2.00061 D26 -2.15947 0.00022 0.00130 -0.00009 0.00114 -2.15833 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -1.05346 -0.00005 0.00051 -0.00146 -0.00082 -1.05428 D29 1.20872 -0.00002 0.00170 -0.00200 -0.00017 1.20855 D30 -2.86879 -0.00011 0.00109 -0.00163 -0.00039 -2.86918 D31 -3.08022 -0.00006 -0.00140 -0.00081 -0.00220 -3.08242 D32 -0.81804 -0.00003 -0.00021 -0.00135 -0.00155 -0.81959 D33 1.38764 -0.00012 -0.00082 -0.00098 -0.00178 1.38586 D34 1.16742 0.00003 0.00052 -0.00014 0.00035 1.16776 D35 -2.85359 0.00005 0.00172 -0.00067 0.00100 -2.85259 D36 -0.64792 -0.00003 0.00110 -0.00031 0.00077 -0.64714 D37 0.04832 -0.00008 -0.01697 -0.01935 -0.03631 0.01201 D38 -3.09584 -0.00012 -0.01727 -0.01878 -0.03603 -3.13187 D39 2.21548 -0.00018 -0.01972 -0.02095 -0.04070 2.17478 D40 -0.92868 -0.00022 -0.02002 -0.02037 -0.04043 -0.96911 D41 -2.02470 -0.00007 -0.01692 -0.02011 -0.03701 -2.06171 D42 1.11433 -0.00012 -0.01722 -0.01954 -0.03673 1.07760 D43 -1.16742 -0.00003 -0.00052 0.00014 -0.00034 -1.16776 D44 2.85359 -0.00005 -0.00172 0.00068 -0.00099 2.85260 D45 0.64792 0.00003 -0.00110 0.00031 -0.00077 0.64715 D46 3.08022 0.00006 0.00140 0.00082 0.00221 3.08242 D47 0.81804 0.00003 0.00021 0.00135 0.00156 0.81959 D48 -1.38764 0.00012 0.00082 0.00099 0.00178 -1.38586 D49 1.05346 0.00005 -0.00051 0.00147 0.00082 1.05428 D50 -1.20872 0.00002 -0.00170 0.00200 0.00017 -1.20855 D51 2.86879 0.00011 -0.00109 0.00164 0.00040 2.86919 D52 1.22554 -0.00002 0.00027 -0.00010 0.00012 1.22566 D53 -1.80398 -0.00015 -0.00426 -0.00620 -0.01042 -1.81441 D54 -2.83791 0.00008 0.00121 0.00029 0.00144 -2.83647 D55 0.41576 -0.00005 -0.00332 -0.00582 -0.00910 0.40665 D56 -0.58070 -0.00003 -0.00044 0.00114 0.00068 -0.58001 D57 2.67297 -0.00016 -0.00496 -0.00497 -0.00986 2.66311 D58 -1.03965 0.00013 0.00302 -0.00094 0.00207 -1.03757 D59 1.01960 0.00020 0.00427 0.00042 0.00467 1.02427 D60 -3.06821 0.00006 0.00144 -0.00064 0.00080 -3.06741 D61 0.87270 -0.00006 0.00056 -0.00192 -0.00136 0.87134 D62 2.93195 0.00002 0.00181 -0.00057 0.00124 2.93319 D63 -1.15586 -0.00013 -0.00102 -0.00162 -0.00264 -1.15850 D64 3.11027 -0.00003 0.00123 -0.00170 -0.00047 3.10979 D65 -1.11367 0.00004 0.00248 -0.00035 0.00212 -1.11155 D66 1.08170 -0.00010 -0.00035 -0.00140 -0.00175 1.07995 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -3.02611 -0.00007 -0.00436 -0.00606 -0.01057 -3.03668 D69 3.02611 0.00007 0.00436 0.00606 0.01057 3.03668 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.22554 0.00002 -0.00027 0.00010 -0.00011 -1.22565 D72 2.83791 -0.00008 -0.00121 -0.00028 -0.00143 2.83648 D73 0.58070 0.00003 0.00044 -0.00113 -0.00068 0.58002 D74 1.80398 0.00015 0.00426 0.00620 0.01042 1.81441 D75 -0.41576 0.00005 0.00332 0.00582 0.00911 -0.40665 D76 -2.67297 0.00016 0.00496 0.00497 0.00986 -2.66311 D77 1.03965 -0.00013 -0.00302 0.00093 -0.00208 1.03757 D78 -1.01960 -0.00020 -0.00427 -0.00042 -0.00467 -1.02428 D79 3.06821 -0.00006 -0.00144 0.00063 -0.00080 3.06741 D80 -0.87270 0.00006 -0.00056 0.00192 0.00136 -0.87135 D81 -2.93195 -0.00002 -0.00181 0.00057 -0.00124 -2.93319 D82 1.15586 0.00013 0.00102 0.00162 0.00264 1.15850 D83 -3.11027 0.00003 -0.00123 0.00170 0.00047 -3.10979 D84 1.11367 -0.00004 -0.00248 0.00035 -0.00213 1.11155 D85 -1.08170 0.00010 0.00035 0.00140 0.00175 -1.07995 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.088925 0.001800 NO RMS Displacement 0.015952 0.001200 NO Predicted change in Energy=-5.533032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.085082 0.674020 0.408126 2 1 0 -2.900765 1.245581 0.845410 3 6 0 -2.085942 -0.671333 0.408162 4 1 0 -2.902354 -1.241828 0.845477 5 6 0 -0.994588 -1.484766 -0.178358 6 6 0 0.197944 -0.779746 -0.799607 7 1 0 0.272767 -1.160514 -1.825457 8 6 0 0.198940 0.779450 -0.799650 9 1 0 0.274252 1.160067 -1.825520 10 6 0 -0.992693 1.486026 -0.178444 11 8 0 -1.059744 -2.706124 -0.156311 12 8 0 -1.056278 2.707468 -0.156443 13 6 0 1.554653 1.128358 -0.054109 14 6 0 1.399131 0.669894 1.387709 15 6 0 1.398276 -0.671611 1.387743 16 6 0 1.553213 -1.130346 -0.054052 17 1 0 1.866271 2.161674 -0.210418 18 1 0 1.218015 1.328245 2.230470 19 1 0 1.216321 -1.329687 2.230538 20 1 0 1.863512 -2.164067 -0.210307 21 6 0 2.451985 -0.001581 -0.608993 22 1 0 2.537856 -0.001664 -1.702285 23 1 0 3.449870 -0.002206 -0.160385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087767 0.000000 3 C 1.345353 2.128305 0.000000 4 H 2.128305 2.487409 1.087767 0.000000 5 C 2.488674 3.483735 1.482138 2.178722 0.000000 6 C 2.963826 4.050929 2.585845 3.540010 1.518267 7 H 3.730129 4.795220 3.285097 4.149927 2.103393 8 C 2.585845 3.540010 2.963826 4.050929 2.633853 9 H 3.285099 4.149929 3.730131 4.795221 3.364259 10 C 1.482138 2.178722 2.488674 3.483735 2.970793 11 O 3.577050 4.473117 2.347784 2.557920 1.223294 12 O 2.347784 2.557920 3.577050 4.473117 4.192745 13 C 3.696994 4.546826 4.087360 5.127568 3.652736 14 C 3.619302 4.372025 3.860588 4.738298 3.581203 15 C 3.860591 4.738302 3.619303 4.372027 2.973162 16 C 4.087363 5.127570 3.696996 4.546829 2.575335 17 H 4.267190 4.967759 4.901894 5.953027 4.634875 18 H 3.828760 4.346213 4.270275 5.049843 4.314057 19 H 4.270280 5.049850 3.828763 4.346216 3.273369 20 H 4.901897 5.953030 4.267194 4.967764 2.937891 21 C 4.698505 5.685299 4.698505 5.685300 3.776790 22 H 5.126592 6.133919 5.126592 6.133921 4.123118 23 H 5.605014 6.549745 5.605015 6.549746 4.685244 6 7 8 9 10 6 C 0.000000 7 H 1.096791 0.000000 8 C 1.559196 2.195721 0.000000 9 H 2.195721 2.320581 1.096791 0.000000 10 C 2.633853 3.364256 1.518267 2.103392 0.000000 11 O 2.388837 2.636389 3.761302 4.417379 4.192745 12 O 3.761302 4.417381 2.388837 2.636395 1.223294 13 C 2.457090 3.165413 1.586041 2.185939 2.575337 14 C 2.885942 3.865686 2.497399 3.439544 2.973168 15 C 2.497398 3.439543 2.885944 3.865687 3.581211 16 C 1.586041 2.185939 2.457090 3.165411 3.652740 17 H 3.432552 4.023002 2.244490 2.479173 2.937890 18 H 3.829561 4.851593 3.243658 4.167736 3.273376 19 H 3.243657 4.167734 3.829564 4.851595 4.314067 20 H 2.244490 2.479172 3.432552 4.022999 4.634879 21 C 2.392190 2.751708 2.392189 2.751705 3.776791 22 H 2.625915 2.547299 2.625913 2.547294 4.123116 23 H 3.404144 3.769367 3.404143 3.769363 4.685246 11 12 13 14 15 11 O 0.000000 12 O 5.413593 0.000000 13 C 4.642065 3.053035 0.000000 14 C 4.452815 3.544735 1.520926 0.000000 15 C 3.544744 4.452811 2.311554 1.341506 0.000000 16 C 3.053044 4.642062 2.258704 2.311553 1.520926 17 H 5.679785 2.973567 1.090542 2.235539 3.286433 18 H 5.211626 3.573796 2.317883 1.084654 2.177638 19 H 3.573807 5.211622 3.372842 2.177638 1.084654 20 H 2.973577 5.679782 3.310567 3.286433 2.235539 21 C 4.455526 4.455520 1.545918 2.355037 2.355037 22 H 4.758872 4.758867 2.227133 3.360915 3.360915 23 H 5.258118 5.258110 2.209370 2.655908 2.655907 16 17 18 19 20 16 C 0.000000 17 H 3.310567 0.000000 18 H 3.372842 2.659468 0.000000 19 H 2.317883 4.309328 2.657932 0.000000 20 H 1.090542 4.325743 4.309327 2.659468 0.000000 21 C 1.545918 2.276312 3.369521 3.369520 2.276312 22 H 2.227133 2.712329 4.356283 4.356282 2.712329 23 H 2.209370 2.681915 3.530930 3.530929 2.681915 21 22 23 21 C 0.000000 22 H 1.096659 0.000000 23 H 1.094086 1.791431 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146564 0.672687 0.368387 2 1 0 -2.963561 1.243719 0.803904 3 6 0 -2.146570 -0.672667 0.368390 4 1 0 -2.963572 -1.243690 0.803908 5 6 0 -1.053423 -1.485392 -0.215767 6 6 0 0.140014 -0.779600 -0.834396 7 1 0 0.217317 -1.160294 -1.860089 8 6 0 0.140021 0.779596 -0.834399 9 1 0 0.217330 1.160287 -1.860093 10 6 0 -1.053413 1.485401 -0.215778 11 8 0 -1.117852 -2.706792 -0.193892 12 8 0 -1.117821 2.706802 -0.193887 13 6 0 1.493883 1.129346 -0.085893 14 6 0 1.335505 0.670747 1.355571 15 6 0 1.335502 -0.670759 1.355571 16 6 0 1.493875 -1.129358 -0.085893 17 1 0 1.805185 2.162864 -0.241496 18 1 0 1.152133 1.328961 2.197951 19 1 0 1.152126 -1.328971 2.197951 20 1 0 1.805170 -2.162879 -0.241496 21 6 0 2.393139 -0.000009 -0.638845 22 1 0 2.481396 -0.000010 -1.731947 23 1 0 3.390044 -0.000013 -0.188060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0855988 1.0528441 0.6645319 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 789.0944273759 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= 215 RedAO= T EigKep= 6.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\endo_product_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000595 0.000002 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. 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) = -575.576933111 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292121 -0.000192068 0.000108998 2 1 0.000063255 -0.000002890 -0.000074129 3 6 -0.000291165 0.000192430 0.000110326 4 1 0.000063333 0.000002806 -0.000073986 5 6 -0.000033788 -0.000600589 -0.000211756 6 6 0.000665466 -0.000279550 -0.000018162 7 1 -0.000151430 0.000133780 0.000207707 8 6 0.000665279 0.000278652 -0.000018678 9 1 -0.000151359 -0.000133758 0.000207515 10 6 -0.000031048 0.000600621 -0.000207962 11 8 -0.000030443 0.000211820 0.000192203 12 8 -0.000031408 -0.000211730 0.000190910 13 6 -0.000430382 -0.000153508 -0.000708441 14 6 0.000230365 -0.000828946 0.000112910 15 6 0.000231296 0.000828771 0.000112869 16 6 -0.000430012 0.000154178 -0.000708489 17 1 -0.000010759 -0.000047241 0.000148003 18 1 -0.000071822 0.000305542 0.000085018 19 1 -0.000072207 -0.000305445 0.000085055 20 1 -0.000010677 0.000047235 0.000147971 21 6 0.000135638 -0.000000122 0.000373242 22 1 -0.000012240 0.000000007 -0.000081332 23 1 -0.000003772 0.000000005 0.000020206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828946 RMS 0.000290570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441688 RMS 0.000108958 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 2 3 4 5 6 DE= -8.02D-05 DEPred=-5.53D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 7.1352D-01 4.9239D-01 Trust test= 1.45D+00 RLast= 1.64D-01 DXMaxT set to 4.92D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00179 0.00444 0.00677 0.01034 0.01412 Eigenvalues --- 0.01622 0.01671 0.01689 0.01776 0.02240 Eigenvalues --- 0.02913 0.02979 0.03379 0.03779 0.04106 Eigenvalues --- 0.04315 0.04384 0.04663 0.05140 0.05361 Eigenvalues --- 0.05478 0.05691 0.06403 0.06758 0.07536 Eigenvalues --- 0.08468 0.09834 0.11670 0.12509 0.13679 Eigenvalues --- 0.15710 0.16000 0.16032 0.16488 0.19381 Eigenvalues --- 0.22041 0.22542 0.23018 0.23352 0.25000 Eigenvalues --- 0.25130 0.25256 0.25554 0.26575 0.28565 Eigenvalues --- 0.30050 0.30479 0.31704 0.31891 0.32491 Eigenvalues --- 0.33718 0.33992 0.34233 0.34246 0.34379 Eigenvalues --- 0.34396 0.35404 0.37042 0.41006 0.53141 Eigenvalues --- 0.56335 0.95155 0.99029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.69743743D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48101 -0.50715 0.05477 0.00479 -0.03343 Iteration 1 RMS(Cart)= 0.01382488 RMS(Int)= 0.00014835 Iteration 2 RMS(Cart)= 0.00017696 RMS(Int)= 0.00008680 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05558 -0.00008 0.00020 -0.00007 0.00013 2.05571 R2 2.54235 -0.00004 -0.00014 -0.00028 -0.00034 2.54201 R3 2.80083 0.00027 -0.00023 0.00089 0.00070 2.80154 R4 2.05558 -0.00008 0.00020 -0.00007 0.00013 2.05571 R5 2.80083 0.00027 -0.00023 0.00089 0.00070 2.80154 R6 2.86911 0.00035 -0.00029 0.00130 0.00097 2.87008 R7 2.31169 -0.00021 -0.00019 -0.00026 -0.00046 2.31123 R8 2.07263 -0.00025 0.00088 -0.00022 0.00066 2.07330 R9 2.94645 0.00023 -0.00086 0.00058 -0.00040 2.94606 R10 2.99718 -0.00032 -0.00061 -0.00116 -0.00178 2.99541 R11 2.07263 -0.00025 0.00088 -0.00021 0.00066 2.07330 R12 2.86911 0.00035 -0.00029 0.00130 0.00097 2.87008 R13 2.99718 -0.00032 -0.00061 -0.00116 -0.00178 2.99541 R14 2.31169 -0.00021 -0.00019 -0.00026 -0.00046 2.31123 R15 2.87413 0.00019 -0.00004 0.00085 0.00080 2.87493 R16 2.06083 -0.00007 -0.00014 -0.00011 -0.00025 2.06057 R17 2.92136 -0.00012 0.00037 -0.00003 0.00040 2.92176 R18 2.53508 -0.00044 0.00029 -0.00048 -0.00023 2.53485 R19 2.04970 0.00026 -0.00072 0.00064 -0.00008 2.04962 R20 2.87413 0.00019 -0.00004 0.00085 0.00080 2.87493 R21 2.04970 0.00026 -0.00072 0.00064 -0.00008 2.04962 R22 2.06083 -0.00007 -0.00014 -0.00011 -0.00025 2.06057 R23 2.92136 -0.00012 0.00037 -0.00003 0.00040 2.92176 R24 2.07238 0.00008 -0.00001 0.00011 0.00010 2.07249 R25 2.06752 0.00000 0.00012 0.00017 0.00029 2.06782 A1 2.12346 0.00002 -0.00007 0.00006 0.00010 2.12356 A2 2.00855 -0.00007 -0.00036 -0.00014 -0.00039 2.00816 A3 2.15118 0.00005 0.00049 0.00008 0.00025 2.15143 A4 2.12346 0.00002 -0.00007 0.00006 0.00010 2.12356 A5 2.15118 0.00005 0.00049 0.00008 0.00025 2.15143 A6 2.00855 -0.00007 -0.00036 -0.00014 -0.00039 2.00816 A7 2.07766 -0.00003 -0.00029 0.00016 -0.00054 2.07712 A8 2.09625 -0.00013 0.00031 -0.00071 -0.00019 2.09606 A9 2.10928 0.00017 -0.00003 0.00055 0.00073 2.11001 A10 1.84948 -0.00007 -0.00012 -0.00107 -0.00113 1.84835 A11 2.05429 -0.00002 0.00060 -0.00014 0.00021 2.05450 A12 1.95646 0.00010 -0.00079 0.00167 0.00103 1.95749 A13 1.92527 0.00003 -0.00134 -0.00077 -0.00206 1.92321 A14 1.88035 0.00002 0.00133 0.00069 0.00197 1.88232 A15 1.79314 -0.00006 0.00041 -0.00024 0.00020 1.79335 A16 1.92527 0.00003 -0.00134 -0.00078 -0.00206 1.92321 A17 2.05429 -0.00002 0.00060 -0.00014 0.00021 2.05450 A18 1.79314 -0.00006 0.00041 -0.00024 0.00020 1.79335 A19 1.84948 -0.00007 -0.00012 -0.00107 -0.00112 1.84836 A20 1.88035 0.00002 0.00133 0.00069 0.00197 1.88232 A21 1.95646 0.00010 -0.00079 0.00166 0.00102 1.95749 A22 2.07766 -0.00003 -0.00029 0.00016 -0.00054 2.07712 A23 2.09625 -0.00013 0.00031 -0.00071 -0.00019 2.09606 A24 2.10928 0.00017 -0.00003 0.00055 0.00073 2.11001 A25 1.86701 0.00009 -0.00218 0.00093 -0.00123 1.86578 A26 1.96635 -0.00003 0.00067 0.00037 0.00105 1.96739 A27 1.73822 0.00010 -0.00002 0.00214 0.00207 1.74029 A28 2.03836 -0.00006 0.00087 -0.00155 -0.00071 2.03765 A29 1.75107 -0.00007 0.00050 -0.00161 -0.00111 1.74995 A30 2.06605 0.00000 -0.00018 0.00016 0.00001 2.06606 A31 1.87709 0.00001 0.00019 -0.00025 -0.00005 1.87704 A32 2.17814 -0.00020 0.00025 -0.00136 -0.00112 2.17701 A33 2.22288 0.00018 -0.00017 0.00132 0.00113 2.22401 A34 1.87709 0.00001 0.00019 -0.00025 -0.00005 1.87704 A35 2.22288 0.00018 -0.00017 0.00132 0.00113 2.22401 A36 2.17814 -0.00020 0.00025 -0.00136 -0.00112 2.17701 A37 1.86700 0.00009 -0.00218 0.00094 -0.00122 1.86578 A38 1.96635 -0.00003 0.00067 0.00037 0.00105 1.96739 A39 1.73822 0.00010 -0.00002 0.00213 0.00207 1.74029 A40 2.03836 -0.00006 0.00087 -0.00155 -0.00071 2.03766 A41 1.75107 -0.00007 0.00050 -0.00161 -0.00111 1.74996 A42 2.06605 0.00000 -0.00018 0.00016 0.00001 2.06606 A43 1.63822 -0.00004 0.00038 -0.00064 -0.00030 1.63792 A44 1.98596 -0.00001 0.00041 -0.00014 0.00029 1.98625 A45 1.96347 0.00003 0.00015 0.00030 0.00045 1.96391 A46 1.98596 -0.00001 0.00041 -0.00014 0.00029 1.98625 A47 1.96347 0.00003 0.00015 0.00030 0.00045 1.96391 A48 1.91490 0.00000 -0.00120 0.00022 -0.00098 1.91392 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14057 0.00001 0.00785 0.00269 0.01053 -3.13208 D3 -3.14057 -0.00001 -0.00784 -0.00273 -0.01056 3.13205 D4 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D5 3.12984 0.00003 0.01409 0.00743 0.02152 -3.13183 D6 -0.00948 0.00005 0.01394 0.00646 0.02039 0.01091 D7 -0.01271 0.00004 0.02145 0.00999 0.03144 0.01872 D8 3.13115 0.00006 0.02130 0.00902 0.03031 -3.12172 D9 0.01270 -0.00004 -0.02146 -0.00993 -0.03138 -0.01868 D10 -3.13113 -0.00006 -0.02129 -0.00914 -0.03042 3.12163 D11 -3.12985 -0.00003 -0.01410 -0.00739 -0.02149 3.13185 D12 0.00950 -0.00005 -0.01393 -0.00660 -0.02052 -0.01102 D13 -2.17477 0.00008 0.02173 0.01139 0.03316 -2.14161 D14 -0.01200 0.00004 0.02027 0.00938 0.02964 0.01764 D15 2.06171 0.00004 0.02063 0.01033 0.03093 2.09264 D16 0.96908 0.00009 0.02155 0.01060 0.03219 1.00127 D17 3.13185 0.00006 0.02009 0.00858 0.02867 -3.12266 D18 -1.07762 0.00005 0.02045 0.00953 0.02996 -1.04766 D19 -2.12425 0.00009 0.00084 0.00224 0.00313 -2.12112 D20 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 D21 2.15832 0.00008 -0.00033 0.00190 0.00164 2.15996 D22 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D23 2.12425 -0.00009 -0.00085 -0.00220 -0.00309 2.12115 D24 -2.00061 -0.00001 -0.00118 -0.00033 -0.00148 -2.00209 D25 2.00061 0.00001 0.00117 0.00036 0.00151 2.00212 D26 -2.15833 -0.00008 0.00033 -0.00185 -0.00160 -2.15993 D27 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 D28 -1.05428 -0.00003 -0.00011 -0.00064 -0.00060 -1.05488 D29 1.20855 -0.00005 -0.00021 -0.00166 -0.00173 1.20682 D30 -2.86918 0.00000 -0.00010 0.00009 0.00016 -2.86902 D31 -3.08242 -0.00001 -0.00033 -0.00069 -0.00101 -3.08342 D32 -0.81959 -0.00004 -0.00043 -0.00170 -0.00213 -0.82172 D33 1.38586 0.00001 -0.00032 0.00005 -0.00024 1.38561 D34 1.16776 -0.00002 0.00044 0.00001 0.00041 1.16818 D35 -2.85259 -0.00005 0.00034 -0.00100 -0.00071 -2.85330 D36 -0.64714 0.00000 0.00045 0.00075 0.00118 -0.64597 D37 0.01201 -0.00004 -0.02026 -0.00943 -0.02969 -0.01768 D38 -3.13187 -0.00006 -0.02011 -0.00846 -0.02856 3.12275 D39 2.17478 -0.00008 -0.02172 -0.01144 -0.03320 2.14157 D40 -0.96911 -0.00009 -0.02157 -0.01047 -0.03207 -1.00118 D41 -2.06171 -0.00004 -0.02062 -0.01037 -0.03097 -2.09268 D42 1.07760 -0.00005 -0.02046 -0.00940 -0.02984 1.04776 D43 -1.16776 0.00002 -0.00043 -0.00004 -0.00044 -1.16820 D44 2.85260 0.00005 -0.00034 0.00098 0.00069 2.85329 D45 0.64715 0.00000 -0.00045 -0.00078 -0.00120 0.64595 D46 3.08242 0.00001 0.00033 0.00066 0.00099 3.08341 D47 0.81959 0.00004 0.00043 0.00168 0.00211 0.82171 D48 -1.38586 -0.00001 0.00032 -0.00007 0.00022 -1.38563 D49 1.05428 0.00003 0.00011 0.00061 0.00058 1.05486 D50 -1.20855 0.00005 0.00021 0.00163 0.00170 -1.20684 D51 2.86919 0.00000 0.00010 -0.00012 -0.00019 2.86900 D52 1.22566 0.00002 0.00042 -0.00004 0.00033 1.22599 D53 -1.81441 0.00004 -0.00208 0.00271 0.00061 -1.81380 D54 -2.83647 0.00001 0.00011 0.00008 0.00015 -2.83633 D55 0.40665 0.00003 -0.00239 0.00283 0.00042 0.40707 D56 -0.58001 -0.00008 0.00083 -0.00201 -0.00119 -0.58120 D57 2.66311 -0.00006 -0.00167 0.00074 -0.00091 2.66220 D58 -1.03757 0.00001 0.00082 0.00220 0.00301 -1.03457 D59 1.02427 -0.00002 0.00161 0.00166 0.00326 1.02754 D60 -3.06741 -0.00001 0.00043 0.00210 0.00253 -3.06488 D61 0.87134 0.00011 -0.00134 0.00332 0.00198 0.87332 D62 2.93319 0.00007 -0.00054 0.00278 0.00223 2.93542 D63 -1.15850 0.00009 -0.00173 0.00322 0.00150 -1.15700 D64 3.10979 -0.00002 0.00010 0.00005 0.00013 3.10992 D65 -1.11155 -0.00006 0.00089 -0.00049 0.00039 -1.11116 D66 1.07995 -0.00004 -0.00029 -0.00005 -0.00035 1.07961 D67 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D68 -3.03668 0.00005 -0.00260 0.00304 0.00046 -3.03623 D69 3.03668 -0.00005 0.00260 -0.00304 -0.00045 3.03623 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.22565 -0.00002 -0.00042 0.00003 -0.00034 -1.22599 D72 2.83648 -0.00001 -0.00011 -0.00009 -0.00016 2.83631 D73 0.58002 0.00008 -0.00083 0.00200 0.00117 0.58119 D74 1.81441 -0.00004 0.00208 -0.00270 -0.00061 1.81380 D75 -0.40665 -0.00003 0.00239 -0.00283 -0.00043 -0.40708 D76 -2.66311 0.00006 0.00167 -0.00074 0.00091 -2.66220 D77 1.03757 -0.00001 -0.00082 -0.00219 -0.00300 1.03457 D78 -1.02428 0.00002 -0.00161 -0.00165 -0.00326 -1.02753 D79 3.06741 0.00001 -0.00043 -0.00209 -0.00252 3.06489 D80 -0.87135 -0.00011 0.00134 -0.00332 -0.00197 -0.87332 D81 -2.93319 -0.00007 0.00054 -0.00277 -0.00223 -2.93542 D82 1.15850 -0.00009 0.00173 -0.00322 -0.00149 1.15700 D83 -3.10979 0.00002 -0.00010 -0.00005 -0.00013 -3.10992 D84 1.11155 0.00006 -0.00089 0.00050 -0.00039 1.11116 D85 -1.07995 0.00004 0.00029 0.00005 0.00035 -1.07960 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.074343 0.001800 NO RMS Displacement 0.013832 0.001200 NO Predicted change in Energy=-1.883556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.098987 0.673935 0.391203 2 1 0 -2.921532 1.245627 0.815434 3 6 0 -2.099847 -0.671238 0.391230 4 1 0 -2.923120 -1.241862 0.815487 5 6 0 -0.993257 -1.485189 -0.166246 6 6 0 0.196715 -0.779636 -0.793030 7 1 0 0.263763 -1.158390 -1.820536 8 6 0 0.197712 0.779350 -0.793061 9 1 0 0.265231 1.157976 -1.820583 10 6 0 -0.991346 1.486448 -0.166283 11 8 0 -1.044889 -2.706157 -0.116970 12 8 0 -1.041461 2.707484 -0.117140 13 6 0 1.557131 1.128355 -0.056365 14 6 0 1.408590 0.669830 1.386616 15 6 0 1.407721 -0.671553 1.386651 16 6 0 1.555679 -1.130348 -0.056304 17 1 0 1.868126 2.161600 -0.213452 18 1 0 1.231364 1.329132 2.229408 19 1 0 1.229644 -1.330579 2.229479 20 1 0 1.865347 -2.164000 -0.213334 21 6 0 2.453337 -0.001588 -0.613648 22 1 0 2.536886 -0.001671 -1.707175 23 1 0 3.452756 -0.002219 -0.168084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087835 0.000000 3 C 1.345173 2.128260 0.000000 4 H 2.128260 2.487490 1.087835 0.000000 5 C 2.489017 3.484150 1.482510 2.178849 0.000000 6 C 2.964038 4.051211 2.586198 3.540389 1.518781 7 H 3.719112 4.782650 3.273511 4.136642 2.103228 8 C 2.586198 3.540389 2.964039 4.051211 2.634281 9 H 3.273503 4.136632 3.719104 4.782643 3.362579 10 C 1.482510 2.178849 2.489017 3.484150 2.971637 11 O 3.576924 4.473004 2.347786 2.557614 1.223053 12 O 2.347786 2.557614 3.576924 4.473005 4.193238 13 C 3.711336 4.564232 4.100289 5.143025 3.653377 14 C 3.646088 4.405423 3.885664 4.769116 3.581111 15 C 3.885648 4.769099 3.646079 4.405414 2.972909 16 C 4.100279 5.143015 3.711326 4.564219 2.575863 17 H 4.279806 4.983817 4.912781 5.966432 4.635602 18 H 3.859990 4.387807 4.298528 5.086150 4.313757 19 H 4.298503 5.086122 3.859974 4.387789 3.271803 20 H 4.912767 5.966417 4.279789 4.983796 2.938472 21 C 4.710596 5.699741 4.710594 5.699737 3.778922 22 H 5.133318 6.141143 5.133314 6.141137 4.127613 23 H 5.620662 6.569321 5.620660 6.569317 4.686815 6 7 8 9 10 6 C 0.000000 7 H 1.097141 0.000000 8 C 1.558986 2.194289 0.000000 9 H 2.194287 2.316366 1.097141 0.000000 10 C 2.634280 3.362591 1.518781 2.103233 0.000000 11 O 2.389586 2.647695 3.761637 4.421564 4.193236 12 O 3.761637 4.421555 2.389586 2.647667 1.223053 13 C 2.456387 3.164539 1.585102 2.186859 2.575858 14 C 2.884519 3.865080 2.495839 3.439721 2.972885 15 C 2.495842 3.439724 2.884508 3.865076 3.581074 16 C 1.585102 2.186858 2.456386 3.164548 3.653361 17 H 3.432258 4.022317 2.244292 2.481815 2.938474 18 H 3.827863 4.850368 3.241298 4.167150 3.271776 19 H 3.241303 4.167157 3.827849 4.850361 4.313712 20 H 2.244291 2.481818 3.432258 4.022331 4.635588 21 C 2.393717 2.754815 2.393721 2.754831 3.778919 22 H 2.630074 2.553025 2.630083 2.553049 4.127622 23 H 3.405398 3.773196 3.405401 3.773211 4.686808 11 12 13 14 15 11 O 0.000000 12 O 5.413642 0.000000 13 C 4.634400 3.041386 0.000000 14 C 4.435946 3.523644 1.521349 0.000000 15 C 3.523604 4.435964 2.311771 1.341383 0.000000 16 C 3.041350 4.634414 2.258704 2.311773 1.521350 17 H 5.673625 2.961919 1.090408 2.235345 3.286192 18 H 5.193301 3.545685 2.317583 1.084613 2.178091 19 H 3.545636 5.193313 3.373231 2.178091 1.084613 20 H 2.961873 5.673636 3.310474 3.286192 2.235346 21 C 4.449603 4.449631 1.546131 2.354433 2.354435 22 H 4.761523 4.761544 2.227567 3.360879 3.360880 23 H 5.248114 5.248150 2.209993 2.654686 2.654690 16 17 18 19 20 16 C 0.000000 17 H 3.310474 0.000000 18 H 3.373233 2.658201 0.000000 19 H 2.317584 4.309396 2.659712 0.000000 20 H 1.090408 4.325601 4.309396 2.658203 0.000000 21 C 1.546131 2.276404 3.368531 3.368533 2.276403 22 H 2.227566 2.712599 4.355699 4.355700 2.712599 23 H 2.209993 2.682391 3.529171 3.529175 2.682390 21 22 23 21 C 0.000000 22 H 1.096714 0.000000 23 H 1.094242 1.790983 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163174 0.672546 0.342019 2 1 0 -2.987769 1.243687 0.763002 3 6 0 -2.163151 -0.672627 0.342010 4 1 0 -2.987725 -1.243803 0.762988 5 6 0 -1.053828 -1.485836 -0.211098 6 6 0 0.138155 -0.779486 -0.833145 7 1 0 0.209521 -1.158168 -1.860387 8 6 0 0.138129 0.779500 -0.833133 9 1 0 0.209470 1.158198 -1.860370 10 6 0 -1.053866 1.485800 -0.211053 11 8 0 -1.104854 -2.706840 -0.162057 12 8 0 -1.104977 2.706803 -0.162079 13 6 0 1.494390 1.129377 -0.091048 14 6 0 1.340433 0.670715 1.351321 15 6 0 1.340445 -0.670668 1.351320 16 6 0 1.494419 -1.129327 -0.091049 17 1 0 1.805326 2.162830 -0.246876 18 1 0 1.159437 1.329877 2.193421 19 1 0 1.159462 -1.329835 2.193419 20 1 0 1.805385 -2.162771 -0.246877 21 6 0 2.393538 0.000037 -0.644804 22 1 0 2.481418 0.000039 -1.737992 23 1 0 3.391183 0.000050 -0.195284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0883621 1.0521789 0.6632016 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 789.0359266969 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= 215 RedAO= T EigKep= 6.41D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\endo_product_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000049 -0.000011 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. 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) = -575.576956990 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174743 0.000098149 0.000120250 2 1 0.000084974 -0.000037655 -0.000087415 3 6 -0.000177912 -0.000098092 0.000114487 4 1 0.000084693 0.000037562 -0.000088055 5 6 -0.000036938 -0.000167882 -0.000103859 6 6 0.000683952 -0.000500959 -0.000076098 7 1 -0.000086131 0.000057857 0.000310914 8 6 0.000686918 0.000500139 -0.000073969 9 1 -0.000087282 -0.000056942 0.000311765 10 6 -0.000045124 0.000168407 -0.000120314 11 8 -0.000053924 0.000001440 0.000051590 12 8 -0.000050924 -0.000001650 0.000057169 13 6 -0.000229572 -0.000216848 -0.000489630 14 6 0.000076213 -0.000615312 0.000054865 15 6 0.000077940 0.000614718 0.000054870 16 6 -0.000230163 0.000216504 -0.000489524 17 1 -0.000001599 0.000007663 0.000112589 18 1 -0.000065804 0.000244611 0.000154772 19 1 -0.000066098 -0.000244525 0.000154641 20 1 -0.000001703 -0.000007575 0.000112754 21 6 -0.000119541 0.000000246 0.000000235 22 1 -0.000096702 0.000000029 -0.000121051 23 1 -0.000170530 0.000000115 0.000039013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686918 RMS 0.000229357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494841 RMS 0.000102867 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 3 4 5 6 7 DE= -2.39D-05 DEPred=-1.88D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 8.2809D-01 3.9529D-01 Trust test= 1.27D+00 RLast= 1.32D-01 DXMaxT set to 4.92D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00443 0.00677 0.01037 0.01411 Eigenvalues --- 0.01646 0.01672 0.01724 0.01778 0.02241 Eigenvalues --- 0.02908 0.02942 0.03384 0.03789 0.04101 Eigenvalues --- 0.04328 0.04381 0.04667 0.05136 0.05360 Eigenvalues --- 0.05469 0.05688 0.06404 0.06757 0.07948 Eigenvalues --- 0.08475 0.09771 0.11674 0.12517 0.13304 Eigenvalues --- 0.15708 0.15999 0.16034 0.16490 0.19587 Eigenvalues --- 0.22070 0.22518 0.23025 0.23327 0.25000 Eigenvalues --- 0.25130 0.25244 0.25615 0.26573 0.28549 Eigenvalues --- 0.30049 0.30472 0.31891 0.31939 0.32491 Eigenvalues --- 0.33659 0.34048 0.34233 0.34244 0.34396 Eigenvalues --- 0.34449 0.35410 0.37042 0.41095 0.52120 Eigenvalues --- 0.56578 0.95406 0.99029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.09310540D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22490 -0.00399 -0.40627 0.12783 0.05753 Iteration 1 RMS(Cart)= 0.00620620 RMS(Int)= 0.00004352 Iteration 2 RMS(Cart)= 0.00003320 RMS(Int)= 0.00003767 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05571 -0.00012 -0.00023 0.00005 -0.00018 2.05553 R2 2.54201 0.00012 0.00027 -0.00027 0.00002 2.54203 R3 2.80154 0.00011 0.00005 0.00050 0.00056 2.80210 R4 2.05571 -0.00012 -0.00023 0.00005 -0.00018 2.05553 R5 2.80154 0.00011 0.00005 0.00050 0.00056 2.80210 R6 2.87008 0.00019 0.00036 0.00040 0.00074 2.87082 R7 2.31123 0.00000 0.00004 -0.00024 -0.00021 2.31103 R8 2.07330 -0.00032 -0.00069 0.00037 -0.00033 2.07297 R9 2.94606 0.00037 0.00000 0.00150 0.00145 2.94751 R10 2.99541 -0.00049 -0.00095 -0.00156 -0.00252 2.99289 R11 2.07330 -0.00032 -0.00069 0.00036 -0.00033 2.07297 R12 2.87008 0.00019 0.00036 0.00040 0.00074 2.87082 R13 2.99541 -0.00049 -0.00095 -0.00156 -0.00252 2.99289 R14 2.31123 0.00000 0.00004 -0.00024 -0.00021 2.31103 R15 2.87493 0.00022 -0.00002 0.00102 0.00100 2.87593 R16 2.06057 -0.00001 -0.00021 0.00018 -0.00003 2.06054 R17 2.92176 -0.00017 -0.00037 0.00013 -0.00021 2.92155 R18 2.53485 -0.00029 -0.00040 -0.00016 -0.00059 2.53426 R19 2.04962 0.00028 0.00033 0.00018 0.00051 2.05013 R20 2.87493 0.00022 -0.00002 0.00101 0.00099 2.87593 R21 2.04962 0.00028 0.00033 0.00018 0.00051 2.05013 R22 2.06057 -0.00001 -0.00021 0.00018 -0.00003 2.06054 R23 2.92176 -0.00017 -0.00037 0.00014 -0.00021 2.92155 R24 2.07249 0.00011 0.00018 0.00013 0.00031 2.07280 R25 2.06782 -0.00014 -0.00009 -0.00020 -0.00030 2.06752 A1 2.12356 0.00001 -0.00006 0.00012 0.00013 2.12369 A2 2.00816 -0.00004 -0.00024 -0.00014 -0.00031 2.00785 A3 2.15143 0.00003 0.00026 0.00001 0.00015 2.15158 A4 2.12356 0.00001 -0.00006 0.00012 0.00013 2.12369 A5 2.15143 0.00003 0.00026 0.00001 0.00015 2.15158 A6 2.00816 -0.00004 -0.00024 -0.00014 -0.00031 2.00785 A7 2.07712 0.00000 -0.00044 0.00029 -0.00026 2.07686 A8 2.09606 -0.00009 -0.00008 -0.00033 -0.00027 2.09579 A9 2.11001 0.00008 0.00034 0.00004 0.00053 2.11054 A10 1.84835 -0.00007 -0.00058 -0.00065 -0.00120 1.84715 A11 2.05450 -0.00003 0.00024 -0.00030 -0.00016 2.05434 A12 1.95749 0.00011 0.00029 0.00102 0.00137 1.95886 A13 1.92321 0.00006 -0.00031 -0.00026 -0.00055 1.92266 A14 1.88232 -0.00001 0.00037 0.00042 0.00077 1.88309 A15 1.79335 -0.00005 0.00004 -0.00014 -0.00009 1.79326 A16 1.92321 0.00006 -0.00031 -0.00025 -0.00054 1.92266 A17 2.05450 -0.00003 0.00024 -0.00030 -0.00016 2.05434 A18 1.79335 -0.00005 0.00004 -0.00015 -0.00009 1.79325 A19 1.84836 -0.00007 -0.00058 -0.00067 -0.00123 1.84713 A20 1.88232 -0.00001 0.00037 0.00042 0.00077 1.88309 A21 1.95749 0.00012 0.00029 0.00105 0.00140 1.95888 A22 2.07712 0.00000 -0.00044 0.00029 -0.00026 2.07686 A23 2.09606 -0.00009 -0.00008 -0.00033 -0.00027 2.09579 A24 2.11001 0.00008 0.00034 0.00004 0.00053 2.11054 A25 1.86578 0.00008 -0.00058 0.00034 -0.00023 1.86555 A26 1.96739 -0.00002 0.00018 0.00063 0.00082 1.96821 A27 1.74029 -0.00004 0.00007 -0.00047 -0.00041 1.73988 A28 2.03765 -0.00005 -0.00022 -0.00081 -0.00103 2.03662 A29 1.74995 0.00000 0.00009 0.00050 0.00059 1.75054 A30 2.06606 0.00004 0.00041 -0.00013 0.00029 2.06635 A31 1.87704 0.00001 0.00004 -0.00008 -0.00003 1.87701 A32 2.17701 -0.00010 -0.00008 -0.00095 -0.00101 2.17601 A33 2.22401 0.00010 -0.00002 0.00103 0.00103 2.22504 A34 1.87704 0.00000 0.00004 -0.00009 -0.00004 1.87701 A35 2.22401 0.00010 -0.00002 0.00103 0.00103 2.22504 A36 2.17701 -0.00010 -0.00008 -0.00095 -0.00101 2.17601 A37 1.86578 0.00008 -0.00058 0.00033 -0.00025 1.86554 A38 1.96739 -0.00002 0.00018 0.00064 0.00082 1.96821 A39 1.74029 -0.00004 0.00007 -0.00045 -0.00040 1.73989 A40 2.03766 -0.00005 -0.00022 -0.00081 -0.00104 2.03662 A41 1.74996 0.00000 0.00009 0.00049 0.00058 1.75054 A42 2.06606 0.00004 0.00041 -0.00013 0.00029 2.06635 A43 1.63792 0.00006 0.00018 -0.00011 0.00006 1.63799 A44 1.98625 0.00001 0.00000 -0.00011 -0.00010 1.98615 A45 1.96391 -0.00008 -0.00016 -0.00001 -0.00017 1.96374 A46 1.98625 0.00002 0.00000 -0.00011 -0.00010 1.98615 A47 1.96391 -0.00008 -0.00016 -0.00001 -0.00017 1.96374 A48 1.91392 0.00007 0.00013 0.00028 0.00040 1.91432 D1 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 D2 -3.13208 -0.00002 0.00322 0.00022 0.00344 -3.12864 D3 3.13205 0.00002 -0.00323 -0.00010 -0.00333 3.12872 D4 -0.00002 0.00000 0.00000 0.00010 0.00009 0.00007 D5 -3.13183 0.00003 0.00965 -0.00004 0.00961 -3.12222 D6 0.01091 0.00002 0.00807 0.00084 0.00891 0.01982 D7 0.01872 0.00001 0.01268 0.00007 0.01275 0.03147 D8 -3.12172 0.00001 0.01110 0.00095 0.01205 -3.10967 D9 -0.01868 -0.00002 -0.01267 -0.00026 -0.01293 -0.03161 D10 3.12163 0.00000 -0.01112 -0.00056 -0.01168 3.10996 D11 3.13185 -0.00003 -0.00965 -0.00007 -0.00972 3.12214 D12 -0.01102 -0.00002 -0.00809 -0.00037 -0.00846 -0.01948 D13 -2.14161 0.00002 0.01269 0.00132 0.01403 -2.12758 D14 0.01764 0.00001 0.01197 0.00024 0.01220 0.02985 D15 2.09264 0.00002 0.01244 0.00067 0.01310 2.10574 D16 1.00127 0.00001 0.01112 0.00163 0.01276 1.01404 D17 -3.12266 0.00000 0.01040 0.00054 0.01094 -3.11172 D18 -1.04766 0.00001 0.01087 0.00097 0.01183 -1.03583 D19 -2.12112 0.00007 0.00087 0.00127 0.00216 -2.11897 D20 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D21 2.15996 0.00009 0.00056 0.00097 0.00155 2.16151 D22 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D23 2.12115 -0.00007 -0.00086 -0.00141 -0.00229 2.11886 D24 -2.00209 0.00002 -0.00031 -0.00036 -0.00066 -2.00275 D25 2.00212 -0.00002 0.00031 0.00024 0.00055 2.00267 D26 -2.15993 -0.00009 -0.00055 -0.00111 -0.00168 -2.16161 D27 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D28 -1.05488 -0.00001 -0.00035 -0.00007 -0.00035 -1.05523 D29 1.20682 -0.00003 -0.00096 -0.00040 -0.00130 1.20552 D30 -2.86902 -0.00002 -0.00032 -0.00052 -0.00078 -2.86980 D31 -3.08342 0.00002 -0.00003 -0.00011 -0.00013 -3.08356 D32 -0.82172 0.00000 -0.00064 -0.00044 -0.00108 -0.82280 D33 1.38561 0.00001 0.00000 -0.00056 -0.00056 1.38506 D34 1.16818 -0.00001 0.00015 0.00007 0.00021 1.16839 D35 -2.85330 -0.00004 -0.00046 -0.00026 -0.00074 -2.85405 D36 -0.64597 -0.00002 0.00017 -0.00038 -0.00021 -0.64618 D37 -0.01768 -0.00001 -0.01198 -0.00007 -0.01204 -0.02972 D38 3.12275 -0.00001 -0.01038 -0.00096 -0.01134 3.11142 D39 2.14157 -0.00002 -0.01270 -0.00116 -0.01387 2.12770 D40 -1.00118 -0.00001 -0.01110 -0.00205 -0.01316 -1.01434 D41 -2.09268 -0.00002 -0.01245 -0.00051 -0.01295 -2.10562 D42 1.04776 -0.00001 -0.01085 -0.00140 -0.01224 1.03552 D43 -1.16820 0.00001 -0.00015 0.00001 -0.00013 -1.16832 D44 2.85329 0.00004 0.00046 0.00033 0.00081 2.85410 D45 0.64595 0.00002 -0.00018 0.00047 0.00030 0.64625 D46 3.08341 -0.00002 0.00003 0.00019 0.00021 3.08362 D47 0.82171 0.00000 0.00064 0.00051 0.00115 0.82286 D48 -1.38563 -0.00001 0.00000 0.00065 0.00064 -1.38499 D49 1.05486 0.00001 0.00034 0.00017 0.00045 1.05531 D50 -1.20684 0.00003 0.00096 0.00049 0.00139 -1.20546 D51 2.86900 0.00002 0.00032 0.00062 0.00088 2.86988 D52 1.22599 0.00002 0.00019 0.00007 0.00024 1.22623 D53 -1.81380 0.00001 0.00029 0.00003 0.00030 -1.81350 D54 -2.83633 0.00002 -0.00024 0.00061 0.00036 -2.83596 D55 0.40707 0.00001 -0.00014 0.00056 0.00041 0.40749 D56 -0.58120 0.00004 0.00023 0.00031 0.00054 -0.58066 D57 2.66220 0.00003 0.00033 0.00027 0.00059 2.66279 D58 -1.03457 -0.00012 0.00024 -0.00092 -0.00068 -1.03525 D59 1.02754 -0.00007 0.00034 -0.00114 -0.00080 1.02674 D60 -3.06488 -0.00003 0.00038 -0.00085 -0.00048 -3.06536 D61 0.87332 -0.00005 -0.00032 -0.00056 -0.00089 0.87244 D62 2.93542 0.00000 -0.00022 -0.00077 -0.00100 2.93443 D63 -1.15700 0.00004 -0.00019 -0.00049 -0.00068 -1.15767 D64 3.10992 -0.00008 -0.00026 -0.00129 -0.00157 3.10836 D65 -1.11116 -0.00003 -0.00016 -0.00151 -0.00168 -1.11284 D66 1.07961 0.00001 -0.00013 -0.00123 -0.00136 1.07825 D67 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D68 -3.03623 0.00000 0.00006 0.00012 0.00022 -3.03600 D69 3.03623 0.00000 -0.00006 -0.00014 -0.00024 3.03599 D70 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D71 -1.22599 -0.00002 -0.00019 -0.00003 -0.00020 -1.22620 D72 2.83631 -0.00002 0.00023 -0.00055 -0.00031 2.83601 D73 0.58119 -0.00004 -0.00023 -0.00025 -0.00049 0.58071 D74 1.81380 0.00000 -0.00029 -0.00003 -0.00030 1.81350 D75 -0.40708 -0.00001 0.00014 -0.00055 -0.00040 -0.40748 D76 -2.66220 -0.00003 -0.00033 -0.00026 -0.00058 -2.66278 D77 1.03457 0.00012 -0.00024 0.00089 0.00065 1.03523 D78 -1.02753 0.00007 -0.00034 0.00110 0.00077 -1.02677 D79 3.06489 0.00003 -0.00037 0.00082 0.00044 3.06534 D80 -0.87332 0.00005 0.00032 0.00054 0.00087 -0.87245 D81 -2.93542 0.00000 0.00022 0.00075 0.00098 -2.93444 D82 1.15700 -0.00004 0.00019 0.00047 0.00066 1.15766 D83 -3.10992 0.00008 0.00026 0.00128 0.00155 -3.10837 D84 1.11116 0.00003 0.00016 0.00149 0.00166 1.11283 D85 -1.07960 -0.00001 0.00013 0.00121 0.00134 -1.07826 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.030446 0.001800 NO RMS Displacement 0.006208 0.001200 NO Predicted change in Energy=-4.955044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.104816 0.673958 0.383511 2 1 0 -2.930706 1.245734 0.800830 3 6 0 -2.105675 -0.671228 0.383571 4 1 0 -2.932298 -1.241912 0.800931 5 6 0 -0.992512 -1.485544 -0.160930 6 6 0 0.197203 -0.780035 -0.789201 7 1 0 0.260899 -1.158189 -1.816957 8 6 0 0.198197 0.779719 -0.789273 9 1 0 0.262420 1.157703 -1.817058 10 6 0 -0.990655 1.486805 -0.161143 11 8 0 -1.039585 -2.706110 -0.100982 12 8 0 -1.036028 2.707427 -0.101029 13 6 0 1.558416 1.128308 -0.056730 14 6 0 1.413154 0.669659 1.387102 15 6 0 1.412338 -0.671413 1.387133 16 6 0 1.557004 -1.130299 -0.056681 17 1 0 1.869385 2.161600 -0.213439 18 1 0 1.237755 1.330000 2.229811 19 1 0 1.236129 -1.331502 2.229870 20 1 0 1.866674 -2.163986 -0.213353 21 6 0 2.452639 -0.001566 -0.617016 22 1 0 2.532309 -0.001640 -1.711000 23 1 0 3.453314 -0.002183 -0.174672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087739 0.000000 3 C 1.345186 2.128268 0.000000 4 H 2.128268 2.487646 1.087739 0.000000 5 C 2.489394 3.484459 1.482809 2.178831 0.000000 6 C 2.964565 4.051636 2.586596 3.540569 1.519174 7 H 3.714220 4.776819 3.268046 4.129995 2.102528 8 C 2.586597 3.540570 2.964564 4.051635 2.635151 9 H 3.268077 4.130029 3.714247 4.776845 3.362197 10 C 1.482809 2.178831 2.489395 3.484460 2.972349 11 O 3.576913 4.472882 2.347783 2.557281 1.222944 12 O 2.347783 2.557284 3.576911 4.472880 4.193625 13 C 3.717461 4.571806 4.105819 5.149761 3.653808 14 C 3.658323 4.420939 3.897077 4.783373 3.581694 15 C 3.897135 4.783434 3.658354 4.420969 2.973654 16 C 4.105854 5.149796 3.717497 4.571848 2.576257 17 H 4.285289 4.990834 4.917564 5.972353 4.636256 18 H 3.874532 4.407398 4.311848 5.103506 4.314745 19 H 4.311940 5.103608 3.874588 4.407457 3.272079 20 H 4.917612 5.972405 4.285347 4.990905 2.939044 21 C 4.714635 5.704949 4.714641 5.704961 3.778792 22 H 5.132869 6.140828 5.132881 6.140847 4.126627 23 H 5.626860 6.577584 5.626865 6.577597 4.686782 6 7 8 9 10 6 C 0.000000 7 H 1.096969 0.000000 8 C 1.559755 2.194437 0.000000 9 H 2.194442 2.315893 1.096968 0.000000 10 C 2.635152 3.362157 1.519174 2.102513 0.000000 11 O 2.390200 2.651771 3.762560 4.423708 4.193632 12 O 3.762557 4.423734 2.390199 2.651861 1.222944 13 C 2.455848 3.163862 1.583770 2.186144 2.576273 14 C 2.883825 3.864546 2.494964 3.439334 2.973733 15 C 2.494952 3.439326 2.883864 3.864560 3.581821 16 C 1.583771 2.186148 2.455854 3.163832 3.653863 17 H 3.432333 4.022375 2.243668 2.482285 2.939033 18 H 3.827457 4.849914 3.240117 4.166307 3.272164 19 H 3.240104 4.166284 3.827504 4.849937 4.314900 20 H 2.243670 2.482275 3.432332 4.022328 4.636306 21 C 2.392206 2.753427 2.392193 2.753374 3.778802 22 H 2.628371 2.551106 2.628341 2.551024 4.126597 23 H 3.403669 3.771600 3.403658 3.771548 4.686804 11 12 13 14 15 11 O 0.000000 12 O 5.413538 0.000000 13 C 4.631881 3.037551 0.000000 14 C 4.430139 3.516465 1.521877 0.000000 15 C 3.516590 4.430089 2.311942 1.341073 0.000000 16 C 3.037667 4.631838 2.258607 2.311936 1.521875 17 H 5.671803 2.958376 1.090391 2.235121 3.285831 18 H 5.187393 3.535564 2.317708 1.084884 2.178586 19 H 3.535717 5.187363 3.373881 2.178587 1.084883 20 H 2.958525 5.671769 3.310401 3.285830 2.235117 21 C 4.447074 4.446986 1.546018 2.355326 2.355320 22 H 4.760750 4.760681 2.227523 3.361753 3.361749 23 H 5.244311 5.244197 2.209652 2.655704 2.655690 16 17 18 19 20 16 C 0.000000 17 H 3.310400 0.000000 18 H 3.373875 2.657063 0.000000 19 H 2.317706 4.309586 2.661502 0.000000 20 H 1.090390 4.325587 4.309585 2.657058 0.000000 21 C 1.546018 2.276477 3.369486 3.369479 2.276479 22 H 2.227524 2.713257 4.356503 4.356498 2.713256 23 H 2.209652 2.681844 3.530574 3.530556 2.681849 21 22 23 21 C 0.000000 22 H 1.096881 0.000000 23 H 1.094084 1.791243 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169975 0.672709 0.330973 2 1 0 -2.998022 1.243988 0.744682 3 6 0 -2.170039 -0.672477 0.331003 4 1 0 -2.998145 -1.243659 0.744729 5 6 0 -1.054022 -1.486123 -0.208634 6 6 0 0.138017 -0.779898 -0.831676 7 1 0 0.206435 -1.157992 -1.859150 8 6 0 0.138090 0.779857 -0.831713 9 1 0 0.206589 1.157901 -1.859200 10 6 0 -1.053920 1.486226 -0.208781 11 8 0 -1.100635 -2.706718 -0.148916 12 8 0 -1.100277 2.706820 -0.148843 13 6 0 1.494881 1.129233 -0.093213 14 6 0 1.343569 0.670467 1.349960 15 6 0 1.343546 -0.670606 1.349961 16 6 0 1.494804 -1.129374 -0.093214 17 1 0 1.805923 2.162712 -0.248539 18 1 0 1.164091 1.330685 2.191905 19 1 0 1.164038 -1.330817 2.191906 20 1 0 1.805768 -2.162875 -0.248549 21 6 0 2.392216 -0.000101 -0.649600 22 1 0 2.476676 -0.000103 -1.743225 23 1 0 3.390945 -0.000135 -0.202879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0893447 1.0516695 0.6625875 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 788.9873350121 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= 215 RedAO= T EigKep= 6.41D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\endo_product_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000152 0.000035 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -575.576963319 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030746 0.000110346 0.000023032 2 1 0.000033353 -0.000020334 -0.000035256 3 6 -0.000021003 -0.000109533 0.000041890 4 1 0.000034484 0.000020292 -0.000033204 5 6 -0.000098834 0.000120113 -0.000058116 6 6 0.000235684 -0.000351988 0.000017375 7 1 -0.000042217 0.000028004 0.000131442 8 6 0.000228679 0.000351640 0.000010232 9 1 -0.000038762 -0.000030556 0.000128620 10 6 -0.000071762 -0.000122397 -0.000004407 11 8 -0.000002147 -0.000070949 0.000002676 12 8 -0.000011875 0.000072225 -0.000015483 13 6 -0.000151467 -0.000151163 -0.000259859 14 6 0.000079948 -0.000184821 -0.000018832 15 6 0.000076507 0.000186255 -0.000018986 16 6 -0.000148220 0.000153428 -0.000260135 17 1 0.000011751 0.000001471 0.000040259 18 1 -0.000028373 0.000074664 0.000044707 19 1 -0.000028578 -0.000074559 0.000045158 20 1 0.000012015 -0.000001745 0.000039673 21 6 0.000066689 -0.000000580 0.000143769 22 1 -0.000066591 0.000000171 0.000003956 23 1 -0.000038535 0.000000015 0.000031489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351988 RMS 0.000110789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190797 RMS 0.000040645 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -6.33D-06 DEPred=-4.96D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-02 DXNew= 8.2809D-01 1.6311D-01 Trust test= 1.28D+00 RLast= 5.44D-02 DXMaxT set to 4.92D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00443 0.00680 0.01029 0.01410 Eigenvalues --- 0.01671 0.01683 0.01710 0.01780 0.02241 Eigenvalues --- 0.02863 0.02908 0.03439 0.03791 0.04100 Eigenvalues --- 0.04235 0.04382 0.04670 0.05115 0.05360 Eigenvalues --- 0.05465 0.05655 0.06247 0.06757 0.08266 Eigenvalues --- 0.08474 0.09695 0.11582 0.12521 0.13381 Eigenvalues --- 0.15708 0.15999 0.16017 0.16494 0.18877 Eigenvalues --- 0.22084 0.22506 0.23027 0.23330 0.23625 Eigenvalues --- 0.25000 0.25241 0.25427 0.26573 0.28779 Eigenvalues --- 0.30047 0.30486 0.31891 0.31948 0.32489 Eigenvalues --- 0.33341 0.34028 0.34233 0.34258 0.34387 Eigenvalues --- 0.34396 0.34899 0.37042 0.37531 0.50206 Eigenvalues --- 0.55715 0.95305 0.99029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.92164593D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25823 -0.13660 -0.25462 0.14808 -0.01509 Iteration 1 RMS(Cart)= 0.00120489 RMS(Int)= 0.00001285 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00001283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05553 -0.00005 -0.00010 -0.00005 -0.00015 2.05538 R2 2.54203 0.00007 0.00005 0.00004 0.00008 2.54211 R3 2.80210 -0.00002 0.00017 -0.00016 0.00001 2.80211 R4 2.05553 -0.00005 -0.00010 -0.00005 -0.00015 2.05538 R5 2.80210 -0.00002 0.00017 -0.00016 0.00001 2.80211 R6 2.87082 0.00004 0.00036 -0.00015 0.00022 2.87104 R7 2.31103 0.00007 0.00001 0.00002 0.00002 2.31105 R8 2.07297 -0.00014 -0.00027 -0.00012 -0.00039 2.07258 R9 2.94751 0.00019 0.00056 0.00047 0.00105 2.94856 R10 2.99289 -0.00016 -0.00062 -0.00057 -0.00119 2.99170 R11 2.07297 -0.00013 -0.00027 -0.00012 -0.00038 2.07258 R12 2.87082 0.00004 0.00036 -0.00015 0.00022 2.87104 R13 2.99289 -0.00017 -0.00062 -0.00056 -0.00119 2.99170 R14 2.31103 0.00007 0.00001 0.00002 0.00002 2.31105 R15 2.87593 0.00002 0.00028 -0.00001 0.00027 2.87620 R16 2.06054 0.00000 0.00000 0.00001 0.00002 2.06056 R17 2.92155 -0.00008 -0.00018 -0.00011 -0.00030 2.92125 R18 2.53426 -0.00011 -0.00019 -0.00005 -0.00023 2.53403 R19 2.05013 0.00008 0.00034 -0.00008 0.00026 2.05039 R20 2.87593 0.00002 0.00027 0.00001 0.00029 2.87621 R21 2.05013 0.00008 0.00034 -0.00008 0.00026 2.05039 R22 2.06054 0.00000 0.00000 0.00002 0.00002 2.06056 R23 2.92155 -0.00008 -0.00018 -0.00011 -0.00030 2.92125 R24 2.07280 -0.00001 0.00008 -0.00009 0.00000 2.07280 R25 2.06752 -0.00002 -0.00008 -0.00003 -0.00011 2.06741 A1 2.12369 0.00001 -0.00002 0.00011 0.00008 2.12377 A2 2.00785 -0.00001 0.00005 -0.00013 -0.00009 2.00776 A3 2.15158 0.00000 -0.00005 0.00002 0.00001 2.15159 A4 2.12369 0.00001 -0.00002 0.00011 0.00008 2.12377 A5 2.15158 0.00000 -0.00006 0.00002 0.00001 2.15159 A6 2.00785 -0.00001 0.00005 -0.00013 -0.00009 2.00776 A7 2.07686 0.00003 0.00003 0.00007 0.00016 2.07702 A8 2.09579 -0.00002 -0.00020 0.00012 -0.00011 2.09568 A9 2.11054 -0.00002 0.00017 -0.00019 -0.00005 2.11049 A10 1.84715 -0.00003 -0.00043 -0.00028 -0.00072 1.84643 A11 2.05434 -0.00003 -0.00018 -0.00007 -0.00021 2.05413 A12 1.95886 0.00009 0.00071 0.00036 0.00105 1.95992 A13 1.92266 0.00002 0.00004 -0.00018 -0.00015 1.92251 A14 1.88309 -0.00001 0.00001 0.00026 0.00028 1.88337 A15 1.79326 -0.00003 -0.00012 -0.00005 -0.00017 1.79309 A16 1.92266 0.00002 0.00004 -0.00021 -0.00018 1.92249 A17 2.05434 -0.00003 -0.00018 -0.00008 -0.00022 2.05412 A18 1.79325 -0.00003 -0.00012 -0.00002 -0.00014 1.79311 A19 1.84713 -0.00003 -0.00043 -0.00019 -0.00064 1.84650 A20 1.88309 -0.00001 0.00001 0.00028 0.00029 1.88338 A21 1.95888 0.00008 0.00072 0.00027 0.00096 1.95985 A22 2.07686 0.00003 0.00003 0.00007 0.00016 2.07702 A23 2.09579 -0.00002 -0.00020 0.00012 -0.00011 2.09568 A24 2.11054 -0.00002 0.00017 -0.00019 -0.00005 2.11049 A25 1.86555 0.00003 0.00025 -0.00012 0.00013 1.86568 A26 1.96821 -0.00002 0.00008 0.00030 0.00038 1.96860 A27 1.73988 0.00003 0.00016 0.00031 0.00048 1.74036 A28 2.03662 -0.00002 -0.00051 -0.00008 -0.00058 2.03604 A29 1.75054 -0.00004 -0.00007 -0.00024 -0.00031 1.75023 A30 2.06635 0.00001 0.00018 -0.00017 0.00000 2.06635 A31 1.87701 0.00000 -0.00007 0.00000 -0.00007 1.87694 A32 2.17601 -0.00003 -0.00029 -0.00013 -0.00042 2.17558 A33 2.22504 0.00003 0.00025 0.00020 0.00045 2.22549 A34 1.87701 0.00001 -0.00007 0.00002 -0.00005 1.87696 A35 2.22504 0.00003 0.00025 0.00019 0.00044 2.22548 A36 2.17601 -0.00003 -0.00029 -0.00013 -0.00042 2.17558 A37 1.86554 0.00003 0.00025 -0.00007 0.00018 1.86572 A38 1.96821 -0.00002 0.00008 0.00029 0.00037 1.96859 A39 1.73989 0.00003 0.00016 0.00025 0.00042 1.74031 A40 2.03662 -0.00002 -0.00051 -0.00007 -0.00057 2.03604 A41 1.75054 -0.00004 -0.00007 -0.00022 -0.00029 1.75025 A42 2.06635 0.00001 0.00018 -0.00018 -0.00001 2.06634 A43 1.63799 0.00002 -0.00007 0.00010 0.00003 1.63802 A44 1.98615 -0.00002 -0.00017 -0.00017 -0.00034 1.98581 A45 1.96374 -0.00001 -0.00006 0.00004 -0.00001 1.96373 A46 1.98615 -0.00002 -0.00017 -0.00017 -0.00034 1.98581 A47 1.96374 -0.00001 -0.00006 0.00005 -0.00001 1.96373 A48 1.91432 0.00004 0.00042 0.00013 0.00056 1.91487 D1 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D2 -3.12864 -0.00002 0.00019 -0.00039 -0.00020 -3.12884 D3 3.12872 0.00001 -0.00016 -0.00001 -0.00018 3.12855 D4 0.00007 0.00000 0.00002 -0.00035 -0.00033 -0.00026 D5 -3.12222 0.00001 0.00206 -0.00012 0.00194 -3.12027 D6 0.01982 0.00000 0.00141 -0.00099 0.00042 0.02024 D7 0.03147 0.00000 0.00222 -0.00016 0.00206 0.03353 D8 -3.10967 -0.00001 0.00157 -0.00103 0.00054 -3.10913 D9 -0.03161 0.00001 -0.00226 0.00083 -0.00143 -0.03304 D10 3.10996 0.00001 -0.00149 -0.00037 -0.00186 3.10810 D11 3.12214 -0.00001 -0.00209 0.00051 -0.00157 3.12056 D12 -0.01948 -0.00001 -0.00132 -0.00068 -0.00200 -0.02148 D13 -2.12758 0.00001 0.00255 -0.00026 0.00229 -2.12529 D14 0.02985 -0.00001 0.00213 -0.00077 0.00136 0.03120 D15 2.10574 -0.00001 0.00242 -0.00059 0.00183 2.10757 D16 1.01404 0.00001 0.00178 0.00095 0.00272 1.01676 D17 -3.11172 -0.00001 0.00135 0.00043 0.00179 -3.10993 D18 -1.03583 -0.00001 0.00165 0.00061 0.00226 -1.03356 D19 -2.11897 0.00005 0.00067 0.00080 0.00146 -2.11750 D20 -0.00006 0.00000 -0.00002 0.00030 0.00029 0.00022 D21 2.16151 0.00007 0.00071 0.00058 0.00128 2.16279 D22 -0.00004 0.00000 -0.00001 0.00021 0.00020 0.00016 D23 2.11886 -0.00005 -0.00070 -0.00028 -0.00098 2.11788 D24 -2.00275 0.00002 0.00002 0.00000 0.00002 -2.00274 D25 2.00267 -0.00002 -0.00005 0.00042 0.00037 2.00304 D26 -2.16161 -0.00006 -0.00073 -0.00008 -0.00081 -2.16242 D27 -0.00004 0.00000 -0.00001 0.00020 0.00019 0.00015 D28 -1.05523 0.00001 -0.00008 -0.00022 -0.00032 -1.05556 D29 1.20552 0.00000 -0.00049 -0.00015 -0.00066 1.20486 D30 -2.86980 0.00003 -0.00013 -0.00005 -0.00021 -2.87001 D31 -3.08356 0.00000 0.00003 -0.00024 -0.00021 -3.08377 D32 -0.82280 -0.00001 -0.00037 -0.00017 -0.00054 -0.82335 D33 1.38506 0.00002 -0.00001 -0.00007 -0.00009 1.38497 D34 1.16839 -0.00001 0.00004 -0.00012 -0.00008 1.16831 D35 -2.85405 -0.00001 -0.00037 -0.00005 -0.00041 -2.85446 D36 -0.64618 0.00001 0.00000 0.00004 0.00004 -0.64614 D37 -0.02972 0.00000 -0.00210 0.00016 -0.00193 -0.03165 D38 3.11142 0.00002 -0.00144 0.00104 -0.00040 3.11102 D39 2.12770 -0.00002 -0.00252 -0.00033 -0.00284 2.12486 D40 -1.01434 0.00000 -0.00186 0.00055 -0.00131 -1.01565 D41 -2.10562 0.00000 -0.00239 0.00003 -0.00237 -2.10799 D42 1.03552 0.00001 -0.00174 0.00091 -0.00083 1.03469 D43 -1.16832 0.00000 -0.00002 -0.00019 -0.00022 -1.16854 D44 2.85410 0.00001 0.00038 -0.00021 0.00016 2.85426 D45 0.64625 -0.00001 0.00002 -0.00037 -0.00035 0.64590 D46 3.08362 0.00000 -0.00002 -0.00006 -0.00007 3.08355 D47 0.82286 0.00001 0.00039 -0.00008 0.00031 0.82317 D48 -1.38499 -0.00002 0.00003 -0.00024 -0.00020 -1.38520 D49 1.05531 -0.00001 0.00010 -0.00014 -0.00002 1.05529 D50 -1.20546 0.00000 0.00051 -0.00016 0.00036 -1.20509 D51 2.86988 -0.00003 0.00015 -0.00032 -0.00015 2.86973 D52 1.22623 0.00002 0.00006 -0.00001 0.00005 1.22628 D53 -1.81350 0.00002 0.00117 -0.00074 0.00044 -1.81307 D54 -2.83596 0.00001 0.00000 0.00023 0.00024 -2.83573 D55 0.40749 0.00001 0.00111 -0.00049 0.00062 0.40811 D56 -0.58066 -0.00001 -0.00015 -0.00023 -0.00038 -0.58105 D57 2.66279 -0.00001 0.00096 -0.00096 0.00000 2.66279 D58 -1.03525 0.00000 -0.00002 0.00043 0.00041 -1.03484 D59 1.02674 -0.00002 -0.00029 0.00023 -0.00006 1.02668 D60 -3.06536 0.00000 0.00010 0.00031 0.00041 -3.06495 D61 0.87244 0.00004 0.00027 0.00032 0.00059 0.87302 D62 2.93443 0.00001 -0.00001 0.00013 0.00012 2.93454 D63 -1.15767 0.00004 0.00038 0.00021 0.00059 -1.15709 D64 3.10836 -0.00001 -0.00034 -0.00010 -0.00043 3.10793 D65 -1.11284 -0.00003 -0.00061 -0.00029 -0.00090 -1.11374 D66 1.07825 -0.00001 -0.00022 -0.00021 -0.00043 1.07782 D67 -0.00003 0.00000 -0.00001 0.00013 0.00013 0.00010 D68 -3.03600 0.00001 0.00120 -0.00077 0.00042 -3.03558 D69 3.03599 -0.00001 -0.00120 0.00086 -0.00034 3.03565 D70 0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00003 D71 -1.22620 -0.00002 -0.00005 -0.00016 -0.00021 -1.22641 D72 2.83601 -0.00001 0.00001 -0.00044 -0.00043 2.83557 D73 0.58071 0.00001 0.00016 0.00002 0.00018 0.58088 D74 1.81350 -0.00002 -0.00117 0.00074 -0.00043 1.81307 D75 -0.40748 -0.00001 -0.00111 0.00046 -0.00066 -0.40814 D76 -2.66278 0.00001 -0.00096 0.00091 -0.00004 -2.66282 D77 1.03523 0.00000 0.00001 -0.00030 -0.00030 1.03493 D78 -1.02677 0.00002 0.00029 -0.00011 0.00017 -1.02659 D79 3.06534 0.00000 -0.00011 -0.00019 -0.00030 3.06504 D80 -0.87245 -0.00003 -0.00027 -0.00024 -0.00051 -0.87297 D81 -2.93444 -0.00001 0.00000 -0.00005 -0.00005 -2.93449 D82 1.15766 -0.00004 -0.00039 -0.00013 -0.00052 1.15714 D83 -3.10837 0.00001 0.00033 0.00015 0.00048 -3.10788 D84 1.11283 0.00003 0.00061 0.00035 0.00095 1.11378 D85 -1.07826 0.00001 0.00022 0.00026 0.00048 -1.07778 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.005754 0.001800 NO RMS Displacement 0.001205 0.001200 NO Predicted change in Energy=-8.409832D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106072 0.673931 0.382297 2 1 0 -2.932693 1.245704 0.797958 3 6 0 -2.106934 -0.671296 0.382241 4 1 0 -2.934272 -1.242042 0.797886 5 6 0 -0.992801 -1.485589 -0.160322 6 6 0 0.197388 -0.780263 -0.788181 7 1 0 0.260177 -1.158096 -1.815890 8 6 0 0.198392 0.780049 -0.788105 9 1 0 0.261505 1.157876 -1.815800 10 6 0 -0.990753 1.486836 -0.159910 11 8 0 -1.039226 -2.706111 -0.098745 12 8 0 -1.036123 2.707442 -0.099217 13 6 0 1.558766 1.128202 -0.057004 14 6 0 1.414777 0.669644 1.387132 15 6 0 1.413768 -0.671304 1.387178 16 6 0 1.557210 -1.130205 -0.056912 17 1 0 1.869992 2.161466 -0.213457 18 1 0 1.239909 1.330488 2.229733 19 1 0 1.237935 -1.331823 2.229834 20 1 0 1.867039 -2.163906 -0.213252 21 6 0 2.452679 -0.001642 -0.617408 22 1 0 2.531499 -0.001741 -1.711451 23 1 0 3.453399 -0.002312 -0.175309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087659 0.000000 3 C 1.345228 2.128283 0.000000 4 H 2.128282 2.487747 1.087659 0.000000 5 C 2.489444 3.484457 1.482815 2.178713 0.000000 6 C 2.964899 4.051887 2.586825 3.540642 1.519290 7 H 3.713150 4.775445 3.266797 4.128363 2.101930 8 C 2.586824 3.540640 2.964902 4.051890 2.635558 9 H 3.266688 4.128238 3.713052 4.775349 3.361815 10 C 1.482814 2.178712 2.489442 3.484453 2.972425 11 O 3.576904 4.472821 2.347726 2.557077 1.222956 12 O 2.347725 2.557065 3.576913 4.472828 4.193700 13 C 3.718923 4.573618 4.107127 5.151339 3.654186 14 C 3.661432 4.424869 3.900048 4.787064 3.582747 15 C 3.899835 4.786839 3.661317 4.424755 2.974792 16 C 4.107000 5.151212 3.718791 4.573467 2.576732 17 H 4.286813 4.992732 4.918876 5.973913 4.636746 18 H 3.878102 4.412231 4.315290 5.108022 4.315976 19 H 4.314953 5.107647 3.877892 4.412012 3.273022 20 H 4.918700 5.973727 4.286603 4.992477 2.939660 21 C 4.715720 5.706257 4.715698 5.706215 3.779201 22 H 5.132970 6.140900 5.132925 6.140829 4.126560 23 H 5.628139 6.579284 5.628118 6.579239 4.687113 6 7 8 9 10 6 C 0.000000 7 H 1.096762 0.000000 8 C 1.560312 2.194667 0.000000 9 H 2.194651 2.315973 1.096765 0.000000 10 C 2.635553 3.361958 1.519291 2.101984 0.000000 11 O 2.390278 2.652053 3.763007 4.423864 4.193673 12 O 3.763018 4.423770 2.390280 2.651726 1.222956 13 C 2.455649 3.163412 1.583142 2.185664 2.576676 14 C 2.883791 3.864335 2.494682 3.439066 2.974511 15 C 2.494722 3.439096 2.883647 3.864282 3.582286 16 C 1.583139 2.185652 2.455626 3.163519 3.653988 17 H 3.432445 4.022286 2.243386 2.482323 2.939704 18 H 3.827522 4.849741 3.239613 4.165742 3.272720 19 H 3.239656 4.165822 3.827350 4.849657 4.315410 20 H 2.243379 2.482360 3.432449 4.022454 4.636565 21 C 2.392018 2.753327 2.392067 2.753519 3.779166 22 H 2.628041 2.550877 2.628146 2.551171 4.126670 23 H 3.403297 3.771474 3.403334 3.771662 4.687034 11 12 13 14 15 11 O 0.000000 12 O 5.413553 0.000000 13 C 4.631767 3.037964 0.000000 14 C 4.430088 3.516925 1.522018 0.000000 15 C 3.516473 4.430266 2.311906 1.340949 0.000000 16 C 3.037550 4.631922 2.258408 2.311928 1.522026 17 H 5.671861 2.959163 1.090400 2.234868 3.285538 18 H 5.187523 3.535580 2.317705 1.085021 2.178830 19 H 3.535026 5.187627 3.374061 2.178828 1.085021 20 H 2.958628 5.671982 3.310200 3.285540 2.234881 21 C 4.447085 4.447403 1.545859 2.355004 2.355026 22 H 4.760726 4.760977 2.227145 3.361405 3.361419 23 H 5.244051 5.244460 2.209455 2.654944 2.654997 16 17 18 19 20 16 C 0.000000 17 H 3.310202 0.000000 18 H 3.374083 2.656446 0.000000 19 H 2.317713 4.309551 2.662312 0.000000 20 H 1.090400 4.325372 4.309554 2.656464 0.000000 21 C 1.545858 2.276342 3.369212 3.369239 2.276335 22 H 2.227144 2.713124 4.356142 4.356163 2.713128 23 H 2.209456 2.681523 3.529889 3.529956 2.681504 21 22 23 21 C 0.000000 22 H 1.096879 0.000000 23 H 1.094026 1.791545 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171408 0.672202 0.329703 2 1 0 -3.000251 1.243290 0.741869 3 6 0 -2.171183 -0.673025 0.329594 4 1 0 -2.999818 -1.244457 0.741700 5 6 0 -1.054096 -1.486396 -0.208259 6 6 0 0.138179 -0.780082 -0.831030 7 1 0 0.205639 -1.157824 -1.858477 8 6 0 0.137921 0.780229 -0.830894 9 1 0 0.205095 1.158148 -1.858297 10 6 0 -1.054454 1.486030 -0.207731 11 8 0 -1.099795 -2.706957 -0.146924 12 8 0 -1.101068 2.706596 -0.147187 13 6 0 1.494895 1.129454 -0.094006 14 6 0 1.345141 0.670722 1.349488 15 6 0 1.345217 -0.670227 1.349482 16 6 0 1.495164 -1.128955 -0.094003 17 1 0 1.805947 2.162974 -0.249098 18 1 0 1.166161 1.331391 2.191363 19 1 0 1.166339 -1.330921 2.191359 20 1 0 1.806491 -2.162398 -0.249062 21 6 0 2.392093 0.000355 -0.650648 22 1 0 2.475562 0.000363 -1.744346 23 1 0 3.390927 0.000476 -0.204300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0895558 1.0512563 0.6623291 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 788.9525464331 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= 215 RedAO= T EigKep= 6.42D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\endo_product_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000128 -0.000117 Ang= -0.02 deg. 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) = -575.576964211 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042945 0.000031063 0.000023573 2 1 -0.000001513 0.000000951 0.000004684 3 6 0.000007400 -0.000034034 -0.000044120 4 1 -0.000005540 -0.000000974 -0.000002680 5 6 0.000016276 0.000100794 0.000100445 6 6 0.000032572 -0.000090157 0.000031041 7 1 0.000002243 0.000009892 -0.000024850 8 6 0.000059586 0.000090186 0.000056675 9 1 -0.000010370 -0.000000492 -0.000014663 10 6 -0.000081667 -0.000091801 -0.000092576 11 8 -0.000013072 -0.000052867 -0.000038306 12 8 0.000022292 0.000048283 0.000026980 13 6 -0.000044208 -0.000030918 -0.000038880 14 6 -0.000009964 0.000003458 0.000035269 15 6 0.000004102 -0.000008938 0.000035767 16 6 -0.000055462 0.000023508 -0.000037920 17 1 0.000009945 0.000000379 0.000001554 18 1 -0.000004353 -0.000011584 -0.000001120 19 1 -0.000003852 0.000011321 -0.000002733 20 1 0.000009006 0.000000499 0.000003702 21 6 0.000029106 0.000001913 -0.000019448 22 1 -0.000001713 -0.000000518 -0.000003838 23 1 -0.000003759 0.000000038 0.000001443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100794 RMS 0.000037847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051372 RMS 0.000012047 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= -8.91D-07 DEPred=-8.41D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.57D-03 DXMaxT set to 4.92D-01 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00449 0.00777 0.01033 0.01411 Eigenvalues --- 0.01673 0.01688 0.01716 0.01796 0.02244 Eigenvalues --- 0.02808 0.02917 0.03525 0.03794 0.04086 Eigenvalues --- 0.04147 0.04413 0.04672 0.05066 0.05360 Eigenvalues --- 0.05463 0.05540 0.06360 0.06757 0.08454 Eigenvalues --- 0.08682 0.09669 0.11159 0.12520 0.13354 Eigenvalues --- 0.15706 0.15997 0.15999 0.16476 0.17054 Eigenvalues --- 0.22042 0.22103 0.22507 0.23030 0.23551 Eigenvalues --- 0.25000 0.25193 0.25470 0.26574 0.28889 Eigenvalues --- 0.30046 0.30509 0.31735 0.31892 0.32489 Eigenvalues --- 0.33711 0.34026 0.34233 0.34316 0.34397 Eigenvalues --- 0.34399 0.35227 0.37042 0.38532 0.50263 Eigenvalues --- 0.55581 0.95089 0.99030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.38398553D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68334 0.47327 -0.12757 -0.08298 0.05394 Iteration 1 RMS(Cart)= 0.00025124 RMS(Int)= 0.00000671 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05538 0.00000 -0.00002 0.00000 -0.00003 2.05535 R2 2.54211 0.00001 0.00003 0.00000 0.00003 2.54214 R3 2.80211 -0.00003 0.00006 -0.00010 -0.00005 2.80207 R4 2.05538 0.00000 -0.00002 0.00000 -0.00002 2.05535 R5 2.80211 -0.00003 0.00005 -0.00010 -0.00005 2.80206 R6 2.87104 -0.00001 0.00010 -0.00007 0.00004 2.87108 R7 2.31105 0.00005 0.00002 0.00002 0.00004 2.31109 R8 2.07258 0.00002 -0.00007 0.00002 -0.00005 2.07253 R9 2.94856 0.00003 0.00000 0.00030 0.00031 2.94887 R10 2.99170 -0.00005 0.00004 -0.00036 -0.00032 2.99138 R11 2.07258 0.00001 -0.00008 0.00001 -0.00006 2.07252 R12 2.87104 -0.00001 0.00010 -0.00007 0.00003 2.87108 R13 2.99170 -0.00004 0.00003 -0.00037 -0.00033 2.99137 R14 2.31105 0.00005 0.00002 0.00002 0.00004 2.31109 R15 2.87620 0.00003 0.00004 0.00010 0.00014 2.87634 R16 2.06056 0.00000 0.00000 0.00001 0.00001 2.06057 R17 2.92125 0.00001 -0.00004 0.00000 -0.00005 2.92120 R18 2.53403 -0.00001 -0.00004 -0.00003 -0.00007 2.53396 R19 2.05039 -0.00001 0.00012 -0.00007 0.00005 2.05044 R20 2.87621 0.00003 0.00003 0.00007 0.00010 2.87632 R21 2.05039 -0.00001 0.00012 -0.00007 0.00005 2.05044 R22 2.06056 0.00000 0.00000 0.00001 0.00001 2.06056 R23 2.92125 0.00001 -0.00004 0.00000 -0.00004 2.92121 R24 2.07280 0.00000 0.00005 -0.00004 0.00001 2.07281 R25 2.06741 0.00000 -0.00003 0.00000 -0.00003 2.06738 A1 2.12377 0.00000 -0.00005 0.00007 0.00001 2.12378 A2 2.00776 0.00000 0.00006 -0.00007 -0.00001 2.00775 A3 2.15159 0.00000 -0.00003 0.00000 0.00000 2.15159 A4 2.12377 0.00000 -0.00005 0.00007 0.00001 2.12378 A5 2.15159 0.00000 -0.00003 0.00000 0.00000 2.15158 A6 2.00776 0.00000 0.00006 -0.00007 -0.00001 2.00775 A7 2.07702 0.00001 -0.00003 0.00008 0.00008 2.07709 A8 2.09568 0.00000 -0.00006 0.00005 -0.00003 2.09566 A9 2.11049 -0.00002 0.00010 -0.00013 -0.00005 2.11044 A10 1.84643 0.00001 0.00000 -0.00003 -0.00004 1.84639 A11 2.05413 -0.00001 -0.00003 -0.00007 -0.00008 2.05405 A12 1.95992 0.00000 0.00003 0.00014 0.00016 1.96008 A13 1.92251 -0.00001 0.00012 -0.00023 -0.00011 1.92240 A14 1.88337 0.00000 -0.00012 0.00024 0.00012 1.88349 A15 1.79309 0.00000 -0.00001 -0.00002 -0.00003 1.79306 A16 1.92249 0.00000 0.00014 -0.00019 -0.00005 1.92243 A17 2.05412 -0.00001 -0.00002 -0.00006 -0.00007 2.05405 A18 1.79311 -0.00001 -0.00002 -0.00005 -0.00008 1.79303 A19 1.84650 -0.00001 -0.00003 -0.00016 -0.00019 1.84630 A20 1.88338 0.00001 -0.00013 0.00022 0.00010 1.88347 A21 1.95985 0.00002 0.00006 0.00027 0.00032 1.96016 A22 2.07702 0.00001 -0.00003 0.00008 0.00008 2.07709 A23 2.09568 0.00001 -0.00006 0.00006 -0.00002 2.09566 A24 2.11049 -0.00002 0.00009 -0.00013 -0.00006 2.11043 A25 1.86568 0.00000 0.00007 0.00003 0.00010 1.86578 A26 1.96860 0.00000 -0.00010 0.00018 0.00008 1.96868 A27 1.74036 0.00000 -0.00016 0.00019 0.00003 1.74039 A28 2.03604 0.00000 -0.00006 -0.00009 -0.00014 2.03589 A29 1.75023 0.00001 0.00014 -0.00012 0.00002 1.75025 A30 2.06635 -0.00001 0.00012 -0.00017 -0.00006 2.06630 A31 1.87694 0.00000 -0.00001 0.00000 -0.00001 1.87693 A32 2.17558 0.00001 0.00003 -0.00008 -0.00005 2.17553 A33 2.22549 -0.00001 -0.00007 0.00013 0.00006 2.22555 A34 1.87696 0.00000 -0.00002 -0.00003 -0.00005 1.87691 A35 2.22548 -0.00001 -0.00006 0.00013 0.00007 2.22555 A36 2.17558 0.00001 0.00003 -0.00008 -0.00006 2.17553 A37 1.86572 0.00000 0.00005 -0.00004 0.00001 1.86573 A38 1.96859 0.00000 -0.00009 0.00019 0.00010 1.96869 A39 1.74031 0.00000 -0.00014 0.00027 0.00013 1.74045 A40 2.03604 0.00000 -0.00006 -0.00010 -0.00016 2.03589 A41 1.75025 0.00001 0.00013 -0.00015 -0.00002 1.75023 A42 2.06634 -0.00001 0.00012 -0.00015 -0.00003 2.06631 A43 1.63802 -0.00001 -0.00001 -0.00003 -0.00004 1.63798 A44 1.98581 0.00000 0.00000 -0.00006 -0.00006 1.98575 A45 1.96373 0.00000 -0.00006 0.00006 0.00000 1.96373 A46 1.98581 0.00000 0.00000 -0.00006 -0.00006 1.98575 A47 1.96373 0.00000 -0.00006 0.00006 0.00000 1.96373 A48 1.91487 0.00000 0.00010 0.00004 0.00014 1.91501 D1 -0.00004 0.00001 0.00002 0.00007 0.00009 0.00005 D2 -3.12884 0.00001 0.00002 0.00020 0.00021 -3.12863 D3 3.12855 0.00001 0.00012 0.00035 0.00047 3.12902 D4 -0.00026 0.00001 0.00012 0.00047 0.00059 0.00033 D5 -3.12027 -0.00001 0.00028 -0.00060 -0.00032 -3.12059 D6 0.02024 0.00002 0.00064 0.00075 0.00138 0.02163 D7 0.03353 -0.00002 0.00018 -0.00086 -0.00067 0.03286 D8 -3.10913 0.00001 0.00054 0.00049 0.00103 -3.10811 D9 -0.03304 -0.00001 -0.00041 -0.00005 -0.00046 -0.03350 D10 3.10810 0.00002 -0.00007 0.00141 0.00134 3.10944 D11 3.12056 -0.00001 -0.00041 0.00007 -0.00035 3.12022 D12 -0.02148 0.00002 -0.00007 0.00153 0.00145 -0.02003 D13 -2.12529 0.00002 0.00024 0.00042 0.00065 -2.12464 D14 0.03120 0.00001 0.00038 0.00003 0.00042 0.03162 D15 2.10757 0.00001 0.00037 0.00007 0.00044 2.10802 D16 1.01676 -0.00001 -0.00011 -0.00106 -0.00117 1.01559 D17 -3.10993 -0.00002 0.00004 -0.00144 -0.00140 -3.11134 D18 -1.03356 -0.00002 0.00003 -0.00140 -0.00137 -1.03494 D19 -2.11750 0.00000 -0.00015 0.00000 -0.00016 -2.11766 D20 0.00022 -0.00001 -0.00010 -0.00041 -0.00051 -0.00029 D21 2.16279 0.00000 -0.00005 -0.00015 -0.00021 2.16258 D22 0.00016 0.00000 -0.00007 -0.00029 -0.00036 -0.00021 D23 2.11788 -0.00001 -0.00002 -0.00070 -0.00072 2.11716 D24 -2.00274 0.00000 0.00003 -0.00044 -0.00041 -2.00315 D25 2.00304 0.00000 -0.00017 -0.00012 -0.00029 2.00275 D26 -2.16242 -0.00001 -0.00012 -0.00053 -0.00064 -2.16306 D27 0.00015 0.00000 -0.00007 -0.00027 -0.00034 -0.00019 D28 -1.05556 0.00001 0.00007 0.00027 0.00033 -1.05523 D29 1.20486 0.00001 -0.00004 0.00025 0.00020 1.20506 D30 -2.87001 0.00000 -0.00003 0.00034 0.00030 -2.86971 D31 -3.08377 0.00000 0.00013 0.00008 0.00021 -3.08356 D32 -0.82335 -0.00001 0.00002 0.00006 0.00009 -0.82326 D33 1.38497 -0.00001 0.00003 0.00016 0.00018 1.38515 D34 1.16831 0.00001 0.00005 0.00025 0.00030 1.16861 D35 -2.85446 0.00000 -0.00006 0.00023 0.00018 -2.85428 D36 -0.64614 0.00000 -0.00005 0.00032 0.00027 -0.64587 D37 -0.03165 0.00001 -0.00018 0.00080 0.00062 -0.03103 D38 3.11102 -0.00001 -0.00054 -0.00056 -0.00110 3.10993 D39 2.12486 0.00001 -0.00004 0.00038 0.00035 2.12521 D40 -1.01565 -0.00002 -0.00040 -0.00097 -0.00137 -1.01702 D41 -2.10799 0.00002 -0.00018 0.00070 0.00052 -2.10748 D42 1.03469 -0.00001 -0.00054 -0.00066 -0.00120 1.03349 D43 -1.16854 0.00000 0.00006 0.00018 0.00023 -1.16831 D44 2.85426 0.00000 0.00015 0.00013 0.00028 2.85454 D45 0.64590 0.00001 0.00017 0.00012 0.00029 0.64619 D46 3.08355 0.00000 -0.00003 0.00032 0.00029 3.08384 D47 0.82317 0.00000 0.00006 0.00028 0.00034 0.82350 D48 -1.38520 0.00000 0.00008 0.00027 0.00035 -1.38485 D49 1.05529 -0.00001 0.00005 0.00023 0.00029 1.05558 D50 -1.20509 -0.00001 0.00014 0.00018 0.00033 -1.20476 D51 2.86973 0.00000 0.00016 0.00017 0.00034 2.87007 D52 1.22628 0.00001 0.00003 0.00017 0.00020 1.22648 D53 -1.81307 0.00001 0.00049 -0.00025 0.00023 -1.81283 D54 -2.83573 0.00000 -0.00009 0.00037 0.00029 -2.83544 D55 0.40811 0.00000 0.00037 -0.00005 0.00032 0.40843 D56 -0.58105 0.00000 0.00013 0.00000 0.00013 -0.58091 D57 2.66279 0.00000 0.00060 -0.00042 0.00017 2.66296 D58 -1.03484 -0.00001 -0.00026 0.00016 -0.00010 -1.03494 D59 1.02668 0.00000 -0.00026 0.00004 -0.00022 1.02646 D60 -3.06495 0.00000 -0.00017 0.00009 -0.00008 -3.06503 D61 0.87302 0.00000 -0.00019 0.00021 0.00001 0.87304 D62 2.93454 0.00000 -0.00020 0.00010 -0.00010 2.93444 D63 -1.15709 0.00000 -0.00011 0.00014 0.00004 -1.15705 D64 3.10793 0.00000 -0.00008 -0.00012 -0.00020 3.10773 D65 -1.11374 0.00000 -0.00008 -0.00023 -0.00031 -1.11405 D66 1.07782 0.00000 0.00001 -0.00018 -0.00017 1.07764 D67 0.00010 0.00000 -0.00004 -0.00019 -0.00023 -0.00013 D68 -3.03558 0.00000 0.00048 -0.00036 0.00013 -3.03545 D69 3.03565 0.00000 -0.00051 0.00024 -0.00028 3.03537 D70 -0.00003 0.00000 0.00002 0.00006 0.00008 0.00005 D71 -1.22641 0.00000 0.00003 0.00007 0.00010 -1.22631 D72 2.83557 0.00000 0.00016 -0.00008 0.00008 2.83565 D73 0.58088 0.00000 -0.00006 0.00030 0.00024 0.58112 D74 1.81307 0.00000 -0.00049 0.00025 -0.00024 1.81283 D75 -0.40814 0.00000 -0.00036 0.00010 -0.00026 -0.40840 D76 -2.66282 0.00000 -0.00058 0.00048 -0.00010 -2.66292 D77 1.03493 0.00000 0.00022 -0.00032 -0.00010 1.03483 D78 -1.02659 0.00000 0.00022 -0.00021 0.00001 -1.02658 D79 3.06504 0.00000 0.00013 -0.00026 -0.00012 3.06491 D80 -0.87297 0.00000 0.00017 -0.00031 -0.00015 -0.87311 D81 -2.93449 0.00000 0.00017 -0.00020 -0.00003 -2.93452 D82 1.15714 0.00000 0.00008 -0.00025 -0.00017 1.15698 D83 -3.10788 0.00000 0.00006 0.00004 0.00010 -3.10778 D84 1.11378 0.00000 0.00006 0.00015 0.00022 1.11399 D85 -1.07778 0.00000 -0.00003 0.00011 0.00008 -1.07769 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001097 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-2.397612D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3452 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4828 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0877 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4828 -DE/DX = 0.0 ! ! R6 R(5,6) 1.5193 -DE/DX = 0.0 ! ! R7 R(5,11) 1.223 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0968 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5603 -DE/DX = 0.0 ! ! R10 R(6,16) 1.5831 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0968 -DE/DX = 0.0 ! ! R12 R(8,10) 1.5193 -DE/DX = 0.0 ! ! R13 R(8,13) 1.5831 -DE/DX = 0.0 ! ! R14 R(10,12) 1.223 -DE/DX = 0.0 ! ! R15 R(13,14) 1.522 -DE/DX = 0.0 ! ! R16 R(13,17) 1.0904 -DE/DX = 0.0 ! ! R17 R(13,21) 1.5459 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3409 -DE/DX = 0.0 ! ! R19 R(14,18) 1.085 -DE/DX = 0.0 ! ! R20 R(15,16) 1.522 -DE/DX = 0.0 ! ! R21 R(15,19) 1.085 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0904 -DE/DX = 0.0 ! ! R23 R(16,21) 1.5459 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0969 -DE/DX = 0.0 ! ! R25 R(21,23) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.683 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.0364 -DE/DX = 0.0 ! ! A3 A(3,1,10) 123.2768 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.683 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.277 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.0364 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.0043 -DE/DX = 0.0 ! ! A8 A(3,5,11) 120.0737 -DE/DX = 0.0 ! ! A9 A(6,5,11) 120.9219 -DE/DX = 0.0 ! ! A10 A(5,6,7) 105.7925 -DE/DX = 0.0 ! ! A11 A(5,6,8) 117.6928 -DE/DX = 0.0 ! ! A12 A(5,6,16) 112.2949 -DE/DX = 0.0 ! ! A13 A(7,6,8) 110.1517 -DE/DX = 0.0 ! ! A14 A(7,6,16) 107.909 -DE/DX = 0.0 ! ! A15 A(8,6,16) 102.7365 -DE/DX = 0.0 ! ! A16 A(6,8,9) 110.1503 -DE/DX = 0.0 ! ! A17 A(6,8,10) 117.6924 -DE/DX = 0.0 ! ! A18 A(6,8,13) 102.7377 -DE/DX = 0.0 ! ! A19 A(9,8,10) 105.7964 -DE/DX = 0.0 ! ! A20 A(9,8,13) 107.9096 -DE/DX = 0.0 ! ! A21 A(10,8,13) 112.291 -DE/DX = 0.0 ! ! A22 A(1,10,8) 119.0043 -DE/DX = 0.0 ! ! A23 A(1,10,12) 120.0737 -DE/DX = 0.0 ! ! A24 A(8,10,12) 120.9221 -DE/DX = 0.0 ! ! A25 A(8,13,14) 106.8954 -DE/DX = 0.0 ! ! A26 A(8,13,17) 112.7922 -DE/DX = 0.0 ! ! A27 A(8,13,21) 99.7151 -DE/DX = 0.0 ! ! A28 A(14,13,17) 116.6563 -DE/DX = 0.0 ! ! A29 A(14,13,21) 100.2808 -DE/DX = 0.0 ! ! A30 A(17,13,21) 118.3933 -DE/DX = 0.0 ! ! A31 A(13,14,15) 107.5409 -DE/DX = 0.0 ! ! A32 A(13,14,18) 124.6517 -DE/DX = 0.0 ! ! A33 A(15,14,18) 127.5109 -DE/DX = 0.0 ! ! A34 A(14,15,16) 107.5419 -DE/DX = 0.0 ! ! A35 A(14,15,19) 127.5107 -DE/DX = 0.0 ! ! A36 A(16,15,19) 124.6517 -DE/DX = 0.0 ! ! A37 A(6,16,15) 106.8976 -DE/DX = 0.0 ! ! A38 A(6,16,20) 112.7918 -DE/DX = 0.0 ! ! A39 A(6,16,21) 99.7125 -DE/DX = 0.0 ! ! A40 A(15,16,20) 116.6567 -DE/DX = 0.0 ! ! A41 A(15,16,21) 100.2818 -DE/DX = 0.0 ! ! A42 A(20,16,21) 118.3928 -DE/DX = 0.0 ! ! A43 A(13,21,16) 93.8518 -DE/DX = 0.0 ! ! A44 A(13,21,22) 113.7785 -DE/DX = 0.0 ! ! A45 A(13,21,23) 112.5133 -DE/DX = 0.0 ! ! A46 A(16,21,22) 113.7785 -DE/DX = 0.0 ! ! A47 A(16,21,23) 112.5134 -DE/DX = 0.0 ! ! A48 A(22,21,23) 109.7141 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0023 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.2696 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 179.2525 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -0.0148 -DE/DX = 0.0 ! ! D5 D(2,1,10,8) -178.7786 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) 1.1598 -DE/DX = 0.0 ! ! D7 D(3,1,10,8) 1.9214 -DE/DX = 0.0 ! ! D8 D(3,1,10,12) -178.1402 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -1.8931 -DE/DX = 0.0 ! ! D10 D(1,3,5,11) 178.0811 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 178.7951 -DE/DX = 0.0 ! ! D12 D(4,3,5,11) -1.2308 -DE/DX = 0.0 ! ! D13 D(3,5,6,7) -121.7703 -DE/DX = 0.0 ! ! D14 D(3,5,6,8) 1.7878 -DE/DX = 0.0 ! ! D15 D(3,5,6,16) 120.7551 -DE/DX = 0.0 ! ! D16 D(11,5,6,7) 58.2558 -DE/DX = 0.0 ! ! D17 D(11,5,6,8) -178.1861 -DE/DX = 0.0 ! ! D18 D(11,5,6,16) -59.2188 -DE/DX = 0.0 ! ! D19 D(5,6,8,9) -121.3239 -DE/DX = 0.0 ! ! D20 D(5,6,8,10) 0.0128 -DE/DX = 0.0 ! ! D21 D(5,6,8,13) 123.9186 -DE/DX = 0.0 ! ! D22 D(7,6,8,9) 0.0091 -DE/DX = 0.0 ! ! D23 D(7,6,8,10) 121.3458 -DE/DX = 0.0 ! ! D24 D(7,6,8,13) -114.7484 -DE/DX = 0.0 ! ! D25 D(16,6,8,9) 114.7659 -DE/DX = 0.0 ! ! D26 D(16,6,8,10) -123.8974 -DE/DX = 0.0 ! ! D27 D(16,6,8,13) 0.0084 -DE/DX = 0.0 ! ! D28 D(5,6,16,15) -60.4791 -DE/DX = 0.0 ! ! D29 D(5,6,16,20) 69.0333 -DE/DX = 0.0 ! ! D30 D(5,6,16,21) -164.4393 -DE/DX = 0.0 ! ! D31 D(7,6,16,15) -176.6868 -DE/DX = 0.0 ! ! D32 D(7,6,16,20) -47.1744 -DE/DX = 0.0 ! ! D33 D(7,6,16,21) 79.3529 -DE/DX = 0.0 ! ! D34 D(8,6,16,15) 66.9392 -DE/DX = 0.0 ! ! D35 D(8,6,16,20) -163.5484 -DE/DX = 0.0 ! ! D36 D(8,6,16,21) -37.0211 -DE/DX = 0.0 ! ! D37 D(6,8,10,1) -1.8136 -DE/DX = 0.0 ! ! D38 D(6,8,10,12) 178.2485 -DE/DX = 0.0 ! ! D39 D(9,8,10,1) 121.7454 -DE/DX = 0.0 ! ! D40 D(9,8,10,12) -58.1924 -DE/DX = 0.0 ! ! D41 D(13,8,10,1) -120.779 -DE/DX = 0.0 ! ! D42 D(13,8,10,12) 59.2832 -DE/DX = 0.0 ! ! D43 D(6,8,13,14) -66.9525 -DE/DX = 0.0 ! ! D44 D(6,8,13,17) 163.5371 -DE/DX = 0.0 ! ! D45 D(6,8,13,21) 37.0071 -DE/DX = 0.0 ! ! D46 D(9,8,13,14) 176.6743 -DE/DX = 0.0 ! ! D47 D(9,8,13,17) 47.1639 -DE/DX = 0.0 ! ! D48 D(9,8,13,21) -79.366 -DE/DX = 0.0 ! ! D49 D(10,8,13,14) 60.4637 -DE/DX = 0.0 ! ! D50 D(10,8,13,17) -69.0467 -DE/DX = 0.0 ! ! D51 D(10,8,13,21) 164.4233 -DE/DX = 0.0 ! ! D52 D(8,13,14,15) 70.2609 -DE/DX = 0.0 ! ! D53 D(8,13,14,18) -103.881 -DE/DX = 0.0 ! ! D54 D(17,13,14,15) -162.4752 -DE/DX = 0.0 ! ! D55 D(17,13,14,18) 23.383 -DE/DX = 0.0 ! ! D56 D(21,13,14,15) -33.2914 -DE/DX = 0.0 ! ! D57 D(21,13,14,18) 152.5667 -DE/DX = 0.0 ! ! D58 D(8,13,21,16) -59.2919 -DE/DX = 0.0 ! ! D59 D(8,13,21,22) 58.8246 -DE/DX = 0.0 ! ! D60 D(8,13,21,23) -175.6085 -DE/DX = 0.0 ! ! D61 D(14,13,21,16) 50.0205 -DE/DX = 0.0 ! ! D62 D(14,13,21,22) 168.137 -DE/DX = 0.0 ! ! D63 D(14,13,21,23) -66.2961 -DE/DX = 0.0 ! ! D64 D(17,13,21,16) 178.071 -DE/DX = 0.0 ! ! D65 D(17,13,21,22) -63.8125 -DE/DX = 0.0 ! ! D66 D(17,13,21,23) 61.7544 -DE/DX = 0.0 ! ! D67 D(13,14,15,16) 0.0057 -DE/DX = 0.0 ! ! D68 D(13,14,15,19) -173.926 -DE/DX = 0.0 ! ! D69 D(18,14,15,16) 173.9297 -DE/DX = 0.0 ! ! D70 D(18,14,15,19) -0.002 -DE/DX = 0.0 ! ! D71 D(14,15,16,6) -70.2681 -DE/DX = 0.0 ! ! D72 D(14,15,16,20) 162.4663 -DE/DX = 0.0 ! ! D73 D(14,15,16,21) 33.2822 -DE/DX = 0.0 ! ! D74 D(19,15,16,6) 103.8811 -DE/DX = 0.0 ! ! D75 D(19,15,16,20) -23.3845 -DE/DX = 0.0 ! ! D76 D(19,15,16,21) -152.5686 -DE/DX = 0.0 ! ! D77 D(6,16,21,13) 59.2971 -DE/DX = 0.0 ! ! D78 D(6,16,21,22) -58.8194 -DE/DX = 0.0 ! ! D79 D(6,16,21,23) 175.6136 -DE/DX = 0.0 ! ! D80 D(15,16,21,13) -50.0172 -DE/DX = 0.0 ! ! D81 D(15,16,21,22) -168.1337 -DE/DX = 0.0 ! ! D82 D(15,16,21,23) 66.2993 -DE/DX = 0.0 ! ! D83 D(20,16,21,13) -178.0687 -DE/DX = 0.0 ! ! D84 D(20,16,21,22) 63.8148 -DE/DX = 0.0 ! ! D85 D(20,16,21,23) -61.7521 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106072 0.673931 0.382297 2 1 0 -2.932693 1.245704 0.797958 3 6 0 -2.106934 -0.671296 0.382241 4 1 0 -2.934272 -1.242042 0.797886 5 6 0 -0.992801 -1.485589 -0.160322 6 6 0 0.197388 -0.780263 -0.788181 7 1 0 0.260177 -1.158096 -1.815890 8 6 0 0.198392 0.780049 -0.788105 9 1 0 0.261505 1.157876 -1.815800 10 6 0 -0.990753 1.486836 -0.159910 11 8 0 -1.039226 -2.706111 -0.098745 12 8 0 -1.036123 2.707442 -0.099217 13 6 0 1.558766 1.128202 -0.057004 14 6 0 1.414777 0.669644 1.387132 15 6 0 1.413768 -0.671304 1.387178 16 6 0 1.557210 -1.130205 -0.056912 17 1 0 1.869992 2.161466 -0.213457 18 1 0 1.239909 1.330488 2.229733 19 1 0 1.237935 -1.331823 2.229834 20 1 0 1.867039 -2.163906 -0.213252 21 6 0 2.452679 -0.001642 -0.617408 22 1 0 2.531499 -0.001741 -1.711451 23 1 0 3.453399 -0.002312 -0.175309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087659 0.000000 3 C 1.345228 2.128283 0.000000 4 H 2.128282 2.487747 1.087659 0.000000 5 C 2.489444 3.484457 1.482815 2.178713 0.000000 6 C 2.964899 4.051887 2.586825 3.540642 1.519290 7 H 3.713150 4.775445 3.266797 4.128363 2.101930 8 C 2.586824 3.540640 2.964902 4.051890 2.635558 9 H 3.266688 4.128238 3.713052 4.775349 3.361815 10 C 1.482814 2.178712 2.489442 3.484453 2.972425 11 O 3.576904 4.472821 2.347726 2.557077 1.222956 12 O 2.347725 2.557065 3.576913 4.472828 4.193700 13 C 3.718923 4.573618 4.107127 5.151339 3.654186 14 C 3.661432 4.424869 3.900048 4.787064 3.582747 15 C 3.899835 4.786839 3.661317 4.424755 2.974792 16 C 4.107000 5.151212 3.718791 4.573467 2.576732 17 H 4.286813 4.992732 4.918876 5.973913 4.636746 18 H 3.878102 4.412231 4.315290 5.108022 4.315976 19 H 4.314953 5.107647 3.877892 4.412012 3.273022 20 H 4.918700 5.973727 4.286603 4.992477 2.939660 21 C 4.715720 5.706257 4.715698 5.706215 3.779201 22 H 5.132970 6.140900 5.132925 6.140829 4.126560 23 H 5.628139 6.579284 5.628118 6.579239 4.687113 6 7 8 9 10 6 C 0.000000 7 H 1.096762 0.000000 8 C 1.560312 2.194667 0.000000 9 H 2.194651 2.315973 1.096765 0.000000 10 C 2.635553 3.361958 1.519291 2.101984 0.000000 11 O 2.390278 2.652053 3.763007 4.423864 4.193673 12 O 3.763018 4.423770 2.390280 2.651726 1.222956 13 C 2.455649 3.163412 1.583142 2.185664 2.576676 14 C 2.883791 3.864335 2.494682 3.439066 2.974511 15 C 2.494722 3.439096 2.883647 3.864282 3.582286 16 C 1.583139 2.185652 2.455626 3.163519 3.653988 17 H 3.432445 4.022286 2.243386 2.482323 2.939704 18 H 3.827522 4.849741 3.239613 4.165742 3.272720 19 H 3.239656 4.165822 3.827350 4.849657 4.315410 20 H 2.243379 2.482360 3.432449 4.022454 4.636565 21 C 2.392018 2.753327 2.392067 2.753519 3.779166 22 H 2.628041 2.550877 2.628146 2.551171 4.126670 23 H 3.403297 3.771474 3.403334 3.771662 4.687034 11 12 13 14 15 11 O 0.000000 12 O 5.413553 0.000000 13 C 4.631767 3.037964 0.000000 14 C 4.430088 3.516925 1.522018 0.000000 15 C 3.516473 4.430266 2.311906 1.340949 0.000000 16 C 3.037550 4.631922 2.258408 2.311928 1.522026 17 H 5.671861 2.959163 1.090400 2.234868 3.285538 18 H 5.187523 3.535580 2.317705 1.085021 2.178830 19 H 3.535026 5.187627 3.374061 2.178828 1.085021 20 H 2.958628 5.671982 3.310200 3.285540 2.234881 21 C 4.447085 4.447403 1.545859 2.355004 2.355026 22 H 4.760726 4.760977 2.227145 3.361405 3.361419 23 H 5.244051 5.244460 2.209455 2.654944 2.654997 16 17 18 19 20 16 C 0.000000 17 H 3.310202 0.000000 18 H 3.374083 2.656446 0.000000 19 H 2.317713 4.309551 2.662312 0.000000 20 H 1.090400 4.325372 4.309554 2.656464 0.000000 21 C 1.545858 2.276342 3.369212 3.369239 2.276335 22 H 2.227144 2.713124 4.356142 4.356163 2.713128 23 H 2.209456 2.681523 3.529889 3.529956 2.681504 21 22 23 21 C 0.000000 22 H 1.096879 0.000000 23 H 1.094026 1.791545 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171408 0.672202 0.329703 2 1 0 -3.000251 1.243290 0.741869 3 6 0 -2.171183 -0.673025 0.329594 4 1 0 -2.999818 -1.244457 0.741700 5 6 0 -1.054096 -1.486396 -0.208259 6 6 0 0.138179 -0.780082 -0.831030 7 1 0 0.205639 -1.157824 -1.858477 8 6 0 0.137921 0.780229 -0.830894 9 1 0 0.205095 1.158148 -1.858297 10 6 0 -1.054454 1.486030 -0.207731 11 8 0 -1.099795 -2.706957 -0.146924 12 8 0 -1.101068 2.706596 -0.147187 13 6 0 1.494895 1.129454 -0.094006 14 6 0 1.345141 0.670722 1.349488 15 6 0 1.345217 -0.670227 1.349482 16 6 0 1.495164 -1.128955 -0.094003 17 1 0 1.805947 2.162974 -0.249098 18 1 0 1.166161 1.331391 2.191363 19 1 0 1.166339 -1.330921 2.191359 20 1 0 1.806491 -2.162398 -0.249062 21 6 0 2.392093 0.000355 -0.650648 22 1 0 2.475562 0.000363 -1.744346 23 1 0 3.390927 0.000476 -0.204300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0895558 1.0512563 0.6623291 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14740 -19.14739 -10.28517 -10.28516 -10.22507 Alpha occ. eigenvalues -- -10.22426 -10.21119 -10.21102 -10.20853 -10.20852 Alpha occ. eigenvalues -- -10.19510 -10.19245 -10.19161 -1.04667 -1.04491 Alpha occ. eigenvalues -- -0.89790 -0.82883 -0.76596 -0.74298 -0.71436 Alpha occ. eigenvalues -- -0.68119 -0.62211 -0.59476 -0.56880 -0.53811 Alpha occ. eigenvalues -- -0.53211 -0.50226 -0.48435 -0.47089 -0.47087 Alpha occ. eigenvalues -- -0.44241 -0.42762 -0.41779 -0.40641 -0.39990 Alpha occ. eigenvalues -- -0.39052 -0.37412 -0.37209 -0.35894 -0.34650 Alpha occ. eigenvalues -- -0.34101 -0.31907 -0.29636 -0.26066 -0.25173 Alpha occ. eigenvalues -- -0.25162 Alpha virt. eigenvalues -- -0.09513 -0.01202 0.00397 0.07840 0.08263 Alpha virt. eigenvalues -- 0.10451 0.12549 0.12784 0.15387 0.15459 Alpha virt. eigenvalues -- 0.15878 0.16145 0.16592 0.17600 0.18083 Alpha virt. eigenvalues -- 0.19456 0.19696 0.21129 0.23376 0.23897 Alpha virt. eigenvalues -- 0.27198 0.29507 0.30541 0.30742 0.31969 Alpha virt. eigenvalues -- 0.35200 0.37454 0.43649 0.43902 0.47566 Alpha virt. eigenvalues -- 0.48780 0.51049 0.52679 0.55267 0.55452 Alpha virt. eigenvalues -- 0.57471 0.58736 0.58894 0.59872 0.61869 Alpha virt. eigenvalues -- 0.61947 0.62737 0.63670 0.65118 0.65658 Alpha virt. eigenvalues -- 0.66764 0.69174 0.69790 0.70208 0.74309 Alpha virt. eigenvalues -- 0.75384 0.78080 0.79415 0.80572 0.81315 Alpha virt. eigenvalues -- 0.81916 0.83058 0.84362 0.84976 0.85829 Alpha virt. eigenvalues -- 0.85966 0.86803 0.89018 0.89642 0.91966 Alpha virt. eigenvalues -- 0.92302 0.93766 0.94985 0.96341 0.98090 Alpha virt. eigenvalues -- 1.00210 1.00643 1.02510 1.03911 1.04768 Alpha virt. eigenvalues -- 1.08783 1.10588 1.13312 1.18758 1.20082 Alpha virt. eigenvalues -- 1.24587 1.25135 1.29320 1.34431 1.38463 Alpha virt. eigenvalues -- 1.39236 1.41130 1.43604 1.43753 1.45984 Alpha virt. eigenvalues -- 1.52577 1.52594 1.58962 1.60317 1.61799 Alpha virt. eigenvalues -- 1.65271 1.68174 1.70156 1.71069 1.75249 Alpha virt. eigenvalues -- 1.75638 1.77747 1.79468 1.81988 1.82831 Alpha virt. eigenvalues -- 1.83735 1.85895 1.89070 1.89279 1.91214 Alpha virt. eigenvalues -- 1.92727 1.93431 1.96014 1.98550 2.01018 Alpha virt. eigenvalues -- 2.01103 2.03980 2.05562 2.08281 2.09950 Alpha virt. eigenvalues -- 2.13584 2.13861 2.17705 2.17931 2.20863 Alpha virt. eigenvalues -- 2.23385 2.24322 2.29301 2.29866 2.30452 Alpha virt. eigenvalues -- 2.34525 2.40270 2.43144 2.45530 2.48158 Alpha virt. eigenvalues -- 2.50524 2.53055 2.53080 2.56264 2.57054 Alpha virt. eigenvalues -- 2.59810 2.63732 2.64806 2.65552 2.70445 Alpha virt. eigenvalues -- 2.70542 2.71425 2.80571 2.85184 2.87119 Alpha virt. eigenvalues -- 2.91522 2.94670 2.96597 3.01444 3.15304 Alpha virt. eigenvalues -- 3.19432 3.98315 4.01575 4.05547 4.19338 Alpha virt. eigenvalues -- 4.28182 4.32020 4.35668 4.36340 4.52928 Alpha virt. eigenvalues -- 4.58378 4.71691 4.72521 4.97539 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14740 -19.14739 -10.28517 -10.28516 -10.22507 1 1 C 1S 0.00000 0.00002 -0.00133 0.00171 0.70157 2 2S -0.00005 0.00018 0.00040 -0.00031 0.03471 3 2PX 0.00002 0.00002 0.00012 -0.00024 0.00011 4 2PY -0.00008 -0.00008 0.00014 0.00006 0.00015 5 2PZ -0.00001 -0.00001 -0.00006 0.00012 -0.00005 6 3S 0.00243 -0.00116 -0.01087 0.00367 -0.00710 7 3PX 0.00088 -0.00122 -0.00467 0.00248 -0.00075 8 3PY -0.00102 0.00137 0.00336 -0.00107 -0.00075 9 3PZ -0.00045 0.00063 0.00224 -0.00117 0.00036 10 4XX 0.00003 -0.00002 0.00023 -0.00027 -0.00685 11 4YY 0.00008 -0.00007 0.00027 -0.00027 -0.00671 12 4ZZ 0.00002 0.00003 0.00021 -0.00027 -0.00691 13 4XY 0.00002 -0.00001 0.00017 -0.00016 -0.00002 14 4XZ 0.00000 0.00004 -0.00003 0.00002 -0.00004 15 4YZ -0.00001 0.00000 -0.00008 0.00008 0.00001 16 2 H 1S 0.00003 -0.00008 -0.00014 0.00009 -0.00027 17 2S 0.00031 -0.00074 -0.00138 0.00099 0.00127 18 3 C 1S 0.00001 0.00001 0.00166 0.00139 0.70205 19 2S 0.00017 0.00008 -0.00046 -0.00022 0.03474 20 2PX 0.00000 0.00003 -0.00017 -0.00021 0.00011 21 2PY 0.00001 0.00011 0.00012 -0.00009 -0.00015 22 2PZ 0.00000 -0.00002 0.00009 0.00011 -0.00005 23 3S -0.00244 0.00114 0.01141 0.00125 -0.00711 24 3PX -0.00150 -0.00009 0.00509 0.00141 -0.00076 25 3PY -0.00170 -0.00008 0.00351 0.00032 0.00075 26 3PZ 0.00077 0.00005 -0.00244 -0.00066 0.00036 27 4XX -0.00003 0.00001 -0.00028 -0.00021 -0.00686 28 4YY -0.00010 0.00002 -0.00033 -0.00020 -0.00672 29 4ZZ 0.00001 0.00004 -0.00026 -0.00022 -0.00691 30 4XY 0.00002 -0.00001 0.00020 0.00012 0.00002 31 4XZ 0.00004 0.00003 0.00004 0.00001 -0.00004 32 4YZ -0.00001 0.00000 -0.00010 -0.00006 -0.00001 33 4 H 1S -0.00008 -0.00003 0.00016 0.00006 -0.00027 34 2S -0.00077 -0.00023 0.00156 0.00067 0.00127 35 5 C 1S -0.00006 0.00000 0.77407 0.62205 -0.00181 36 2S 0.00020 0.00016 0.03881 0.03077 -0.00036 37 2PX 0.00000 0.00000 0.00001 -0.00004 0.00017 38 2PY -0.00003 0.00001 -0.00042 -0.00044 -0.00011 39 2PZ 0.00002 0.00000 0.00009 0.00008 -0.00007 40 3S -0.00184 -0.00088 -0.01309 -0.00718 0.00269 41 3PX 0.00052 0.00049 -0.00071 -0.00098 -0.00097 42 3PY 0.00597 0.00114 -0.00946 -0.00393 0.00129 43 3PZ -0.00040 -0.00026 0.00029 0.00037 0.00042 44 4XX -0.00005 -0.00001 -0.00709 -0.00581 -0.00028 45 4YY -0.00096 -0.00026 -0.00617 -0.00518 -0.00017 46 4ZZ -0.00012 0.00000 -0.00710 -0.00587 -0.00016 47 4XY -0.00004 0.00000 0.00003 -0.00001 0.00007 48 4XZ -0.00003 0.00001 0.00000 -0.00007 0.00009 49 4YZ 0.00006 0.00002 -0.00003 -0.00002 -0.00003 50 6 C 1S 0.00006 0.00002 0.00105 0.00086 -0.00020 51 2S 0.00036 0.00009 -0.00052 -0.00018 -0.00009 52 2PX 0.00004 -0.00004 0.00006 0.00019 0.00007 53 2PY 0.00000 0.00008 0.00006 -0.00011 0.00000 54 2PZ 0.00000 0.00003 0.00001 -0.00009 -0.00002 55 3S -0.00350 -0.00004 0.00913 0.00277 0.00006 56 3PX 0.00085 0.00036 -0.00376 -0.00173 0.00009 57 3PY -0.00118 0.00034 0.00228 -0.00024 -0.00012 58 3PZ -0.00084 -0.00028 0.00178 0.00116 -0.00002 59 4XX 0.00000 0.00002 -0.00021 -0.00017 -0.00001 60 4YY 0.00002 0.00006 -0.00018 -0.00022 0.00002 61 4ZZ 0.00007 0.00006 -0.00017 -0.00016 -0.00004 62 4XY -0.00001 0.00000 -0.00017 -0.00007 0.00003 63 4XZ 0.00003 0.00003 0.00001 0.00000 -0.00002 64 4YZ 0.00000 0.00001 0.00011 0.00005 -0.00001 65 7 H 1S 0.00005 -0.00003 -0.00020 0.00001 0.00000 66 2S -0.00008 -0.00004 0.00039 0.00033 -0.00003 67 8 C 1S -0.00002 0.00006 -0.00084 0.00107 -0.00020 68 2S -0.00016 0.00033 0.00047 -0.00028 -0.00009 69 2PX -0.00005 0.00000 -0.00001 0.00020 0.00007 70 2PY -0.00006 -0.00006 0.00008 0.00010 0.00000 71 2PZ 0.00002 0.00002 -0.00003 -0.00009 -0.00002 72 3S 0.00219 -0.00274 -0.00832 0.00467 0.00006 73 3PX -0.00026 0.00088 0.00329 -0.00250 0.00009 74 3PY -0.00101 0.00069 0.00228 -0.00026 0.00012 75 3PZ 0.00031 -0.00083 -0.00149 0.00152 -0.00002 76 4XX 0.00001 0.00001 0.00017 -0.00021 -0.00001 77 4YY 0.00004 0.00005 0.00013 -0.00026 0.00002 78 4ZZ 0.00000 0.00009 0.00014 -0.00020 -0.00004 79 4XY 0.00000 0.00001 -0.00015 0.00011 -0.00003 80 4XZ 0.00000 0.00004 -0.00001 0.00000 -0.00002 81 4YZ -0.00001 0.00000 0.00009 -0.00007 0.00001 82 9 H 1S -0.00005 0.00002 0.00020 -0.00004 0.00000 83 2S 0.00002 -0.00009 -0.00031 0.00041 -0.00003 84 10 C 1S 0.00004 -0.00004 -0.62218 0.77397 -0.00181 85 2S -0.00001 0.00026 -0.03128 0.03840 -0.00036 86 2PX 0.00000 -0.00001 -0.00002 -0.00004 0.00017 87 2PY -0.00003 0.00001 -0.00032 0.00052 0.00011 88 2PZ -0.00001 0.00002 -0.00008 0.00010 -0.00007 89 3S 0.00049 -0.00198 0.01124 -0.00983 0.00269 90 3PX 0.00005 0.00072 0.00048 -0.00112 -0.00096 91 3PY 0.00291 -0.00533 -0.00840 0.00588 -0.00129 92 3PZ 0.00005 -0.00048 -0.00021 0.00043 0.00042 93 4XX 0.00003 -0.00004 0.00568 -0.00720 -0.00028 94 4YY 0.00041 -0.00090 0.00491 -0.00639 -0.00017 95 4ZZ 0.00007 -0.00009 0.00567 -0.00726 -0.00016 96 4XY -0.00002 0.00004 0.00003 0.00000 -0.00007 97 4XZ 0.00003 -0.00002 -0.00002 -0.00006 0.00009 98 4YZ 0.00003 -0.00006 -0.00003 0.00002 0.00003 99 11 O 1S 0.93452 0.33476 0.00003 -0.00004 -0.00002 100 2S 0.02377 0.00864 0.00090 0.00044 -0.00014 101 2PX 0.00004 0.00002 -0.00001 -0.00001 0.00000 102 2PY 0.00106 0.00038 -0.00006 -0.00003 0.00001 103 2PZ -0.00005 -0.00002 -0.00001 0.00000 0.00000 104 3S 0.01578 0.00473 -0.00652 -0.00307 0.00059 105 3PX 0.00005 -0.00004 0.00000 0.00010 0.00008 106 3PY 0.00222 0.00055 -0.00237 -0.00148 0.00014 107 3PZ -0.00010 0.00000 0.00020 0.00007 -0.00003 108 4XX -0.00793 -0.00274 0.00062 0.00030 -0.00005 109 4YY -0.00733 -0.00258 0.00000 -0.00011 -0.00001 110 4ZZ -0.00793 -0.00275 0.00067 0.00037 -0.00009 111 4XY 0.00002 0.00000 0.00001 0.00002 -0.00002 112 4XZ 0.00000 -0.00001 0.00004 0.00004 -0.00003 113 4YZ -0.00003 0.00000 0.00005 0.00003 0.00001 114 12 O 1S -0.33471 0.93454 -0.00004 -0.00003 -0.00002 115 2S -0.00841 0.02385 -0.00079 0.00063 -0.00013 116 2PX -0.00001 0.00005 0.00001 -0.00002 0.00000 117 2PY 0.00038 -0.00106 -0.00005 0.00004 -0.00001 118 2PZ 0.00002 -0.00005 0.00001 0.00000 0.00000 119 3S -0.00637 0.01520 0.00571 -0.00441 0.00059 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0.30766 18 3 C 1S 1.99197 19 2S 0.71900 20 2PX 0.70044 21 2PY 0.78686 22 2PZ 0.57029 23 3S 0.56300 24 3PX 0.26891 25 3PY 0.17702 26 3PZ 0.37148 27 4XX 0.00002 28 4YY 0.00415 29 4ZZ -0.01897 30 4XY 0.01302 31 4XZ 0.00360 32 4YZ 0.00709 33 4 H 1S 0.52700 34 2S 0.30766 35 5 C 1S 1.99237 36 2S 0.73145 37 2PX 0.69591 38 2PY 0.74064 39 2PZ 0.52666 40 3S 0.40352 41 3PX 0.14060 42 3PY 0.02188 43 3PZ 0.24389 44 4XX -0.00793 45 4YY 0.01206 46 4ZZ -0.02179 47 4XY 0.03583 48 4XZ 0.00483 49 4YZ 0.02064 50 6 C 1S 1.99278 51 2S 0.68140 52 2PX 0.69018 53 2PY 0.68941 54 2PZ 0.71108 55 3S 0.58159 56 3PX 0.26050 57 3PY 0.25602 58 3PZ 0.32735 59 4XX -0.00230 60 4YY -0.00150 61 4ZZ 0.00523 62 4XY 0.00807 63 4XZ 0.00606 64 4YZ 0.00702 65 7 H 1S 0.52788 66 2S 0.30178 67 8 C 1S 1.99278 68 2S 0.68140 69 2PX 0.69020 70 2PY 0.68941 71 2PZ 0.71106 72 3S 0.58160 73 3PX 0.26049 74 3PY 0.25602 75 3PZ 0.32732 76 4XX -0.00230 77 4YY -0.00150 78 4ZZ 0.00522 79 4XY 0.00807 80 4XZ 0.00607 81 4YZ 0.00703 82 9 H 1S 0.52788 83 2S 0.30177 84 10 C 1S 1.99237 85 2S 0.73145 86 2PX 0.69592 87 2PY 0.74064 88 2PZ 0.52664 89 3S 0.40353 90 3PX 0.14055 91 3PY 0.02184 92 3PZ 0.24391 93 4XX -0.00793 94 4YY 0.01206 95 4ZZ -0.02179 96 4XY 0.03583 97 4XZ 0.00483 98 4YZ 0.02064 99 11 O 1S 1.99246 100 2S 0.90733 101 2PX 1.07261 102 2PY 0.92769 103 2PZ 0.85883 104 3S 1.06252 105 3PX 0.66223 106 3PY 0.43625 107 3PZ 0.56005 108 4XX -0.01494 109 4YY -0.00038 110 4ZZ -0.01070 111 4XY 0.00769 112 4XZ 0.00011 113 4YZ 0.00986 114 12 O 1S 1.99246 115 2S 0.90733 116 2PX 1.07258 117 2PY 0.92771 118 2PZ 0.85885 119 3S 1.06253 120 3PX 0.66223 121 3PY 0.43626 122 3PZ 0.56006 123 4XX -0.01494 124 4YY -0.00038 125 4ZZ -0.01070 126 4XY 0.00769 127 4XZ 0.00011 128 4YZ 0.00986 129 13 C 1S 1.99290 130 2S 0.68520 131 2PX 0.65397 132 2PY 0.73465 133 2PZ 0.68487 134 3S 0.60387 135 3PX 0.24591 136 3PY 0.26877 137 3PZ 0.24088 138 4XX -0.00685 139 4YY 0.01236 140 4ZZ -0.00393 141 4XY 0.00822 142 4XZ 0.00843 143 4YZ 0.00685 144 14 C 1S 1.99208 145 2S 0.70603 146 2PX 0.57551 147 2PY 0.76675 148 2PZ 0.71116 149 3S 0.54274 150 3PX 0.42030 151 3PY 0.19530 152 3PZ 0.19678 153 4XX -0.02350 154 4YY 0.00365 155 4ZZ 0.00658 156 4XY 0.00595 157 4XZ 0.00322 158 4YZ 0.01375 159 15 C 1S 1.99208 160 2S 0.70603 161 2PX 0.57550 162 2PY 0.76676 163 2PZ 0.71116 164 3S 0.54273 165 3PX 0.42029 166 3PY 0.19529 167 3PZ 0.19679 168 4XX -0.02350 169 4YY 0.00365 170 4ZZ 0.00658 171 4XY 0.00595 172 4XZ 0.00322 173 4YZ 0.01375 174 16 C 1S 1.99290 175 2S 0.68520 176 2PX 0.65397 177 2PY 0.73465 178 2PZ 0.68487 179 3S 0.60388 180 3PX 0.24592 181 3PY 0.26874 182 3PZ 0.24087 183 4XX -0.00685 184 4YY 0.01235 185 4ZZ -0.00393 186 4XY 0.00822 187 4XZ 0.00843 188 4YZ 0.00685 189 17 H 1S 0.53172 190 2S 0.32171 191 18 H 1S 0.52787 192 2S 0.32891 193 19 H 1S 0.52787 194 2S 0.32891 195 20 H 1S 0.53172 196 2S 0.32171 197 21 C 1S 1.99232 198 2S 0.68637 199 2PX 0.71331 200 2PY 0.66013 201 2PZ 0.71957 202 3S 0.61055 203 3PX 0.27435 204 3PY 0.27463 205 3PZ 0.30834 206 4XX 0.00740 207 4YY -0.01004 208 4ZZ 0.01019 209 4XY 0.00871 210 4XZ 0.00659 211 4YZ 0.00504 212 22 H 1S 0.53173 213 2S 0.33460 214 23 H 1S 0.52815 215 2S 0.31849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201635 0.339007 0.440814 -0.035046 -0.023503 0.006264 2 H 0.339007 0.557693 -0.035050 -0.007253 0.003651 -0.000718 3 C 0.440814 -0.035050 5.201667 0.339004 0.390725 -0.112098 4 H -0.035046 -0.007253 0.339004 0.557691 -0.031768 0.007156 5 C -0.023503 0.003651 0.390725 -0.031768 4.447346 0.315331 6 C 0.006264 -0.000718 -0.112098 0.007156 0.315331 5.445464 7 H -0.000187 0.000018 0.004332 -0.000188 -0.024262 0.339615 8 C -0.112096 0.007155 0.006258 -0.000718 -0.012074 0.212549 9 H 0.004331 -0.000188 -0.000187 0.000018 0.001317 -0.027291 10 C 0.390736 -0.031768 -0.023501 0.003651 -0.011627 -0.012081 11 O 0.005509 -0.000070 -0.062807 0.002267 0.513771 -0.079996 12 O -0.062803 0.002267 0.005510 -0.000070 -0.000006 0.003893 13 C 0.001968 -0.000144 -0.000834 0.000011 -0.000154 -0.055014 14 C 0.001582 0.000009 0.000500 0.000023 -0.000637 -0.033753 15 C 0.000501 0.000023 0.001586 0.000009 -0.004386 -0.034257 16 C -0.000834 0.000011 0.001963 -0.000144 -0.026832 0.331949 17 H 0.000025 0.000001 -0.000025 0.000000 -0.000005 0.006286 18 H 0.000028 0.000008 0.000017 0.000000 -0.000066 -0.000453 19 H 0.000018 0.000000 0.000028 0.000008 0.001916 0.000924 20 H -0.000025 0.000000 0.000025 0.000001 -0.003548 -0.037195 21 C -0.000066 0.000003 -0.000066 0.000003 0.005250 -0.068744 22 H -0.000003 0.000000 -0.000003 0.000000 0.000212 -0.000794 23 H 0.000004 0.000000 0.000004 0.000000 -0.000102 0.005871 7 8 9 10 11 12 1 C -0.000187 -0.112096 0.004331 0.390736 0.005509 -0.062803 2 H 0.000018 0.007155 -0.000188 -0.031768 -0.000070 0.002267 3 C 0.004332 0.006258 -0.000187 -0.023501 -0.062807 0.005510 4 H -0.000188 -0.000718 0.000018 0.003651 0.002267 -0.000070 5 C -0.024262 -0.012074 0.001317 -0.011627 0.513771 -0.000006 6 C 0.339615 0.212549 -0.027291 -0.012081 -0.079996 0.003893 7 H 0.565300 -0.027279 -0.006254 0.001320 -0.001146 -0.000053 8 C -0.027279 5.445344 0.339657 0.315377 0.003893 -0.079972 9 H -0.006254 0.339657 0.565278 -0.024279 -0.000053 -0.001154 10 C 0.001320 0.315377 -0.024279 4.447280 -0.000006 0.513755 11 O -0.001146 0.003893 -0.000053 -0.000006 8.085206 0.000000 12 O -0.000053 -0.079972 -0.001154 0.513755 0.000000 8.085232 13 C 0.001185 0.331936 -0.023756 -0.026825 -0.000089 0.001514 14 C 0.001210 -0.034263 0.004449 -0.004386 0.000032 -0.000952 15 C 0.004448 -0.033747 0.001210 -0.000637 -0.000950 0.000032 16 C -0.023758 -0.055038 0.001191 -0.000158 0.001508 -0.000089 17 H -0.000152 -0.037199 -0.002235 -0.003546 0.000000 0.004389 18 H 0.000018 0.000923 -0.000137 0.001918 0.000000 -0.000009 19 H -0.000137 -0.000453 0.000018 -0.000066 -0.000008 0.000000 20 H -0.002233 0.006286 -0.000152 -0.000005 0.004395 0.000000 21 C -0.003607 -0.068737 -0.003604 0.005245 0.000152 0.000152 22 H 0.001520 -0.000795 0.001519 0.000212 0.000001 0.000001 23 H -0.000050 0.005871 -0.000050 -0.000102 0.000000 0.000000 13 14 15 16 17 18 1 C 0.001968 0.001582 0.000501 -0.000834 0.000025 0.000028 2 H -0.000144 0.000009 0.000023 0.000011 0.000001 0.000008 3 C -0.000834 0.000500 0.001586 0.001963 -0.000025 0.000017 4 H 0.000011 0.000023 0.000009 -0.000144 0.000000 0.000000 5 C -0.000154 -0.000637 -0.004386 -0.026832 -0.000005 -0.000066 6 C -0.055014 -0.033753 -0.034257 0.331949 0.006286 -0.000453 7 H 0.001185 0.001210 0.004448 -0.023758 -0.000152 0.000018 8 C 0.331936 -0.034263 -0.033747 -0.055038 -0.037199 0.000923 9 H -0.023756 0.004449 0.001210 0.001191 -0.002235 -0.000137 10 C -0.026825 -0.004386 -0.000637 -0.000158 -0.003546 0.001918 11 O -0.000089 0.000032 -0.000950 0.001508 0.000000 0.000000 12 O 0.001514 -0.000952 0.000032 -0.000089 0.004389 -0.000009 13 C 5.004946 0.383226 -0.065815 -0.039522 0.371006 -0.044418 14 C 0.383226 4.972624 0.656012 -0.065804 -0.035274 0.368823 15 C -0.065815 0.656012 4.972588 0.383238 0.006915 -0.046365 16 C -0.039522 -0.065804 0.383238 5.004926 0.004764 0.006442 17 H 0.371006 -0.035274 0.006915 0.004764 0.575486 -0.002568 18 H -0.044418 0.368823 -0.046365 0.006442 -0.002568 0.572299 19 H 0.006442 -0.046365 0.368826 -0.044414 -0.000108 -0.004209 20 H 0.004764 0.006914 -0.035271 0.371003 -0.000147 -0.000108 21 C 0.354088 -0.064856 -0.064868 0.354096 -0.031399 0.004736 22 H -0.037969 0.006313 0.006313 -0.037972 -0.001471 -0.000110 23 H -0.030460 0.000863 0.000864 -0.030461 -0.001310 0.000008 19 20 21 22 23 1 C 0.000018 -0.000025 -0.000066 -0.000003 0.000004 2 H 0.000000 0.000000 0.000003 0.000000 0.000000 3 C 0.000028 0.000025 -0.000066 -0.000003 0.000004 4 H 0.000008 0.000001 0.000003 0.000000 0.000000 5 C 0.001916 -0.003548 0.005250 0.000212 -0.000102 6 C 0.000924 -0.037195 -0.068744 -0.000794 0.005871 7 H -0.000137 -0.002233 -0.003607 0.001520 -0.000050 8 C -0.000453 0.006286 -0.068737 -0.000795 0.005871 9 H 0.000018 -0.000152 -0.003604 0.001519 -0.000050 10 C -0.000066 -0.000005 0.005245 0.000212 -0.000102 11 O -0.000008 0.004395 0.000152 0.000001 0.000000 12 O 0.000000 0.000000 0.000152 0.000001 0.000000 13 C 0.006442 0.004764 0.354088 -0.037969 -0.030460 14 C -0.046365 0.006914 -0.064856 0.006313 0.000863 15 C 0.368826 -0.035271 -0.064868 0.006313 0.000864 16 C -0.044414 0.371003 0.354096 -0.037972 -0.030461 17 H -0.000108 -0.000147 -0.031399 -0.001471 -0.001310 18 H -0.004209 -0.000108 0.004736 -0.000110 0.000008 19 H 0.572289 -0.002568 0.004736 -0.000110 0.000008 20 H -0.002568 0.575476 -0.031402 -0.001471 -0.001311 21 C 0.004736 -0.031402 5.151599 0.361002 0.363753 22 H -0.000110 -0.001471 0.361002 0.600697 -0.030771 23 H 0.000008 -0.001311 0.363753 -0.030771 0.564017 Mulliken charges: 1 1 C -0.157857 2 H 0.165343 3 C -0.157861 4 H 0.165344 5 C 0.459449 6 C -0.212908 7 H 0.170340 8 C -0.212879 9 H 0.170350 10 C 0.459494 11 O -0.471611 12 O -0.471640 13 C -0.136087 14 C -0.116291 15 C -0.116268 16 C -0.136064 17 H 0.146565 18 H 0.143220 19 H 0.143225 20 H 0.146568 21 C -0.267465 22 H 0.133678 23 H 0.153356 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007486 3 C 0.007482 5 C 0.459449 6 C -0.042568 8 C -0.042529 10 C 0.459494 11 O -0.471611 12 O -0.471640 13 C 0.010478 14 C 0.026929 15 C 0.026957 16 C 0.010504 21 C 0.019569 Electronic spatial extent (au): = 1846.0456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6825 Y= 0.0000 Z= -0.1820 Tot= 0.7064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.5571 YY= -90.9499 ZZ= -70.0200 XY= 0.0061 XZ= -2.2167 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2853 YY= -14.1076 ZZ= 6.8223 XY= 0.0061 XZ= -2.2167 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.6843 YYY= 0.0099 ZZZ= -2.4950 XYY= 22.1209 XXY= -0.0165 XXZ= 2.2489 XZZ= -2.6374 YZZ= -0.0012 YYZ= 4.4722 XYZ= -0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1068.1165 YYYY= -1110.0524 ZZZZ= -318.6013 XXXY= 0.0122 XXXZ= -28.9481 YYYX= 0.0324 YYYZ= 0.0101 ZZZX= 1.0696 ZZZY= -0.0021 XXYY= -350.7453 XXZZ= -245.1930 YYZZ= -197.9508 XXYZ= -0.0002 YYXZ= -2.1577 ZZXY= -0.0047 N-N= 7.889525464331D+02 E-N=-2.916702893751D+03 KE= 5.702914385340D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147397 29.025961 2 O -19.147394 29.026939 3 O -10.285166 15.887624 4 O -10.285157 15.885423 5 O -10.225067 15.872476 6 O -10.224263 15.886720 7 O -10.211192 15.884039 8 O -10.211018 15.893007 9 O -10.208530 15.893656 10 O -10.208515 15.888130 11 O -10.195095 15.885165 12 O -10.192449 15.874797 13 O -10.191612 15.888452 14 O -1.046675 2.607031 15 O -1.044915 2.650471 16 O -0.897899 1.335863 17 O -0.828825 1.601894 18 O -0.765963 1.534531 19 O -0.742977 1.554678 20 O -0.714365 1.497965 21 O -0.681188 1.736938 22 O -0.622110 1.444616 23 O -0.594765 1.484908 24 O -0.568795 1.374530 25 O -0.538109 1.353782 26 O -0.532110 0.994895 27 O -0.502260 1.442744 28 O -0.484350 1.294406 29 O -0.470893 1.320921 30 O -0.470867 1.713078 31 O -0.442414 1.525205 32 O -0.427624 1.837214 33 O -0.417785 1.570338 34 O -0.406407 1.511138 35 O -0.399902 1.442808 36 O -0.390520 1.580243 37 O -0.374118 1.421610 38 O -0.372094 1.538847 39 O -0.358936 1.340148 40 O -0.346501 1.337590 41 O -0.341010 1.468043 42 O -0.319070 1.492193 43 O -0.296357 1.510676 44 O -0.260663 2.348915 45 O -0.251732 1.256928 46 O -0.251616 2.228181 47 V -0.095128 1.736544 48 V -0.012023 1.797600 49 V 0.003972 1.352069 50 V 0.078404 1.739592 51 V 0.082635 0.961628 52 V 0.104511 1.010269 53 V 0.125488 0.991743 54 V 0.127843 1.306494 55 V 0.153867 1.333793 56 V 0.154588 1.057166 57 V 0.158775 1.529171 58 V 0.161446 1.225450 59 V 0.165919 1.335313 60 V 0.175996 1.378511 61 V 0.180831 1.303563 62 V 0.194557 1.916963 63 V 0.196959 1.288967 64 V 0.211295 1.393866 65 V 0.233763 1.704825 66 V 0.238969 1.563182 67 V 0.271980 1.897790 68 V 0.295068 1.754963 69 V 0.305408 1.890023 70 V 0.307415 1.995068 71 V 0.319688 1.903514 72 V 0.351996 1.917010 73 V 0.374542 1.990598 74 V 0.436491 1.727420 75 V 0.439017 2.666031 76 V 0.475663 2.231471 77 V 0.487801 1.781312 78 V 0.510488 1.838464 79 V 0.526793 2.056540 80 V 0.552665 1.783863 81 V 0.554519 2.188834 82 V 0.574714 2.121137 83 V 0.587361 2.081250 84 V 0.588944 2.472203 85 V 0.598719 2.199456 86 V 0.618692 2.593430 87 V 0.619470 2.504441 88 V 0.627372 2.520718 89 V 0.636700 2.449391 90 V 0.651178 3.014694 91 V 0.656583 2.773114 92 V 0.667641 2.516749 93 V 0.691737 2.292795 94 V 0.697899 2.442794 95 V 0.702082 2.451808 96 V 0.743087 2.406512 97 V 0.753843 2.512110 98 V 0.780805 2.509936 99 V 0.794153 2.696622 100 V 0.805715 2.370453 101 V 0.813153 2.572281 102 V 0.819157 2.596414 103 V 0.830585 2.642362 104 V 0.843622 2.789084 105 V 0.849761 2.491450 106 V 0.858292 2.210947 107 V 0.859655 2.588170 108 V 0.868030 2.523648 109 V 0.890180 2.799147 110 V 0.896417 2.388857 111 V 0.919657 2.541630 112 V 0.923016 2.569900 113 V 0.937657 2.641220 114 V 0.949848 2.557202 115 V 0.963413 2.734671 116 V 0.980897 2.406098 117 V 1.002096 2.934026 118 V 1.006435 2.498822 119 V 1.025105 2.303810 120 V 1.039109 2.569221 121 V 1.047683 2.787599 122 V 1.087831 3.028488 123 V 1.105882 3.070760 124 V 1.133123 2.317154 125 V 1.187582 2.339881 126 V 1.200819 2.493347 127 V 1.245874 2.455293 128 V 1.251348 2.426980 129 V 1.293203 2.583200 130 V 1.344307 2.595809 131 V 1.384628 2.596343 132 V 1.392364 2.619179 133 V 1.411295 2.638239 134 V 1.436044 2.677486 135 V 1.437531 2.598094 136 V 1.459844 2.661956 137 V 1.525768 2.698729 138 V 1.525936 2.816976 139 V 1.589618 2.747840 140 V 1.603172 2.819797 141 V 1.617987 2.847200 142 V 1.652710 3.126797 143 V 1.681742 3.025054 144 V 1.701557 2.942673 145 V 1.710686 3.069838 146 V 1.752493 3.085070 147 V 1.756378 3.174523 148 V 1.777467 2.945968 149 V 1.794680 3.100321 150 V 1.819881 3.193498 151 V 1.828307 3.184067 152 V 1.837354 3.150448 153 V 1.858954 3.310029 154 V 1.890705 3.232479 155 V 1.892792 3.116692 156 V 1.912142 3.216863 157 V 1.927270 3.227731 158 V 1.934311 3.399623 159 V 1.960142 3.235095 160 V 1.985496 3.540704 161 V 2.010182 3.391713 162 V 2.011030 3.592566 163 V 2.039798 3.511916 164 V 2.055619 3.551987 165 V 2.082813 3.459868 166 V 2.099499 3.452320 167 V 2.135841 3.598021 168 V 2.138612 3.752716 169 V 2.177049 3.544550 170 V 2.179306 3.779172 171 V 2.208625 3.639079 172 V 2.233845 3.780696 173 V 2.243221 3.557853 174 V 2.293010 3.635783 175 V 2.298662 3.693319 176 V 2.304521 3.720908 177 V 2.345247 3.845315 178 V 2.402702 3.735615 179 V 2.431437 3.920278 180 V 2.455302 3.943148 181 V 2.481577 3.953691 182 V 2.505235 3.877666 183 V 2.530549 4.025897 184 V 2.530802 3.930545 185 V 2.562640 3.982130 186 V 2.570536 4.280879 187 V 2.598104 4.259573 188 V 2.637322 4.214635 189 V 2.648056 4.160843 190 V 2.655520 4.179945 191 V 2.704449 4.377365 192 V 2.705417 4.260328 193 V 2.714254 4.375230 194 V 2.805712 4.538758 195 V 2.851840 4.443182 196 V 2.871191 4.549732 197 V 2.915223 4.479250 198 V 2.946703 4.535943 199 V 2.965970 5.085465 200 V 3.014445 5.021851 201 V 3.153037 4.798830 202 V 3.194317 5.090647 203 V 3.983148 10.256889 204 V 4.015748 10.102557 205 V 4.055475 10.393036 206 V 4.193375 10.197614 207 V 4.281815 10.411997 208 V 4.320197 10.334470 209 V 4.356683 10.902957 210 V 4.363403 10.445758 211 V 4.529282 10.652253 212 V 4.583777 10.681129 213 V 4.716914 11.124774 214 V 4.725210 11.120220 215 V 4.975394 11.892896 Total kinetic energy from orbitals= 5.702914385340D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C11H10O2|MDF14|14- Nov-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.106071529,0. 6739313565,0.3822973338|H,-2.9326933801,1.2457038555,0.7979583081|C,-2 .1069341898,-0.6712960863,0.3822406054|H,-2.9342724345,-1.2420422838,0 .7978864816|C,-0.9928011398,-1.4855887703,-0.1603218869|C,0.1973880247 ,-0.7802626846,-0.7881811482|H,0.2601765968,-1.1580959396,-1.815889994 7|C,0.1983921738,0.7800488613,-0.7881054961|H,0.2615053019,1.157876283 7,-1.8157997963|C,-0.990753215,1.486835689,-0.1599100539|O,-1.03922621 53,-2.7061105602,-0.0987448989|O,-1.0361226063,2.7074418242,-0.0992165 001|C,1.5587664421,1.1282024452,-0.0570042378|C,1.4147767832,0.6696441 989,1.3871317191|C,1.4137678829,-0.67130425,1.3871781244|C,1.557210048 8,-1.1302054874,-0.0569122161|H,1.8699924403,2.1614655026,-0.213456734 4|H,1.2399092612,1.3304882138,2.2297328963|H,1.2379348748,-1.331823113 1,2.229833856|H,1.8670394316,-2.1639058168,-0.2132520351|C,2.452678745 1,-0.0016418399,-0.6174078987|H,2.531499436,-0.0017411061,-1.711450834 3|H,3.4533992665,-0.0023122927,-0.1753085932||Version=EM64W-G09RevD.01 |State=1-A|HF=-575.5769642|RMSD=5.905e-009|RMSF=3.785e-005|Dipole=0.26 82246,-0.0002371,-0.0727643|Quadrupole=5.4023913,-10.4886506,5.0862593 ,-0.0084034,-1.6494425,0.0035752|PG=C01 [X(C11H10O2)]||@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 16 minutes 46.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 15:09:12 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Trans_states_complab\endo_product_B3LYP_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.106071529,0.6739313565,0.3822973338 H,0,-2.9326933801,1.2457038555,0.7979583081 C,0,-2.1069341898,-0.6712960863,0.3822406054 H,0,-2.9342724345,-1.2420422838,0.7978864816 C,0,-0.9928011398,-1.4855887703,-0.1603218869 C,0,0.1973880247,-0.7802626846,-0.7881811482 H,0,0.2601765968,-1.1580959396,-1.8158899947 C,0,0.1983921738,0.7800488613,-0.7881054961 H,0,0.2615053019,1.1578762837,-1.8157997963 C,0,-0.990753215,1.486835689,-0.1599100539 O,0,-1.0392262153,-2.7061105602,-0.0987448989 O,0,-1.0361226063,2.7074418242,-0.0992165001 C,0,1.5587664421,1.1282024452,-0.0570042378 C,0,1.4147767832,0.6696441989,1.3871317191 C,0,1.4137678829,-0.67130425,1.3871781244 C,0,1.5572100488,-1.1302054874,-0.0569122161 H,0,1.8699924403,2.1614655026,-0.2134567344 H,0,1.2399092612,1.3304882138,2.2297328963 H,0,1.2379348748,-1.3318231131,2.229833856 H,0,1.8670394316,-2.1639058168,-0.2132520351 C,0,2.4526787451,-0.0016418399,-0.6174078987 H,0,2.531499436,-0.0017411061,-1.7114508343 H,0,3.4533992665,-0.0023122927,-0.1753085932 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3452 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4828 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0877 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4828 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.5193 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.223 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0968 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5603 calculate D2E/DX2 analytically ! ! R10 R(6,16) 1.5831 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0968 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.5193 calculate D2E/DX2 analytically ! ! R13 R(8,13) 1.5831 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.223 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.522 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.0904 calculate D2E/DX2 analytically ! ! R17 R(13,21) 1.5459 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.3409 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.085 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.522 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.085 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0904 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.5459 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0969 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.094 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.683 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.0364 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 123.2768 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.683 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.277 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 115.0364 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 119.0043 calculate D2E/DX2 analytically ! ! A8 A(3,5,11) 120.0737 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 120.9219 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 105.7925 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 117.6928 calculate D2E/DX2 analytically ! ! A12 A(5,6,16) 112.2949 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 110.1517 calculate D2E/DX2 analytically ! ! A14 A(7,6,16) 107.909 calculate D2E/DX2 analytically ! ! A15 A(8,6,16) 102.7365 calculate D2E/DX2 analytically ! ! A16 A(6,8,9) 110.1503 calculate D2E/DX2 analytically ! ! A17 A(6,8,10) 117.6924 calculate D2E/DX2 analytically ! ! A18 A(6,8,13) 102.7377 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 105.7964 calculate D2E/DX2 analytically ! ! A20 A(9,8,13) 107.9096 calculate D2E/DX2 analytically ! ! A21 A(10,8,13) 112.291 calculate D2E/DX2 analytically ! ! A22 A(1,10,8) 119.0043 calculate D2E/DX2 analytically ! ! A23 A(1,10,12) 120.0737 calculate D2E/DX2 analytically ! ! A24 A(8,10,12) 120.9221 calculate D2E/DX2 analytically ! ! A25 A(8,13,14) 106.8954 calculate D2E/DX2 analytically ! ! A26 A(8,13,17) 112.7922 calculate D2E/DX2 analytically ! ! A27 A(8,13,21) 99.7151 calculate D2E/DX2 analytically ! ! A28 A(14,13,17) 116.6563 calculate D2E/DX2 analytically ! ! A29 A(14,13,21) 100.2808 calculate D2E/DX2 analytically ! ! A30 A(17,13,21) 118.3933 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 107.5409 calculate D2E/DX2 analytically ! ! A32 A(13,14,18) 124.6517 calculate D2E/DX2 analytically ! ! A33 A(15,14,18) 127.5109 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 107.5419 calculate D2E/DX2 analytically ! ! A35 A(14,15,19) 127.5107 calculate D2E/DX2 analytically ! ! A36 A(16,15,19) 124.6517 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 106.8976 calculate D2E/DX2 analytically ! ! A38 A(6,16,20) 112.7918 calculate D2E/DX2 analytically ! ! A39 A(6,16,21) 99.7125 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 116.6567 calculate D2E/DX2 analytically ! ! A41 A(15,16,21) 100.2818 calculate D2E/DX2 analytically ! ! A42 A(20,16,21) 118.3928 calculate D2E/DX2 analytically ! ! A43 A(13,21,16) 93.8518 calculate D2E/DX2 analytically ! ! A44 A(13,21,22) 113.7785 calculate D2E/DX2 analytically ! ! A45 A(13,21,23) 112.5133 calculate D2E/DX2 analytically ! ! A46 A(16,21,22) 113.7785 calculate D2E/DX2 analytically ! ! A47 A(16,21,23) 112.5134 calculate D2E/DX2 analytically ! ! A48 A(22,21,23) 109.7141 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0023 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.2696 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 179.2525 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -0.0148 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,8) -178.7786 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,12) 1.1598 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,8) 1.9214 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,12) -178.1402 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -1.8931 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,11) 178.0811 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 178.7951 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,11) -1.2308 calculate D2E/DX2 analytically ! ! D13 D(3,5,6,7) -121.7703 calculate D2E/DX2 analytically ! ! D14 D(3,5,6,8) 1.7878 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,16) 120.7551 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,7) 58.2558 calculate D2E/DX2 analytically ! ! D17 D(11,5,6,8) -178.1861 calculate D2E/DX2 analytically ! ! D18 D(11,5,6,16) -59.2188 calculate D2E/DX2 analytically ! ! D19 D(5,6,8,9) -121.3239 calculate D2E/DX2 analytically ! ! D20 D(5,6,8,10) 0.0128 calculate D2E/DX2 analytically ! ! D21 D(5,6,8,13) 123.9186 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,9) 0.0091 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,10) 121.3458 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,13) -114.7484 calculate D2E/DX2 analytically ! ! D25 D(16,6,8,9) 114.7659 calculate D2E/DX2 analytically ! ! D26 D(16,6,8,10) -123.8974 calculate D2E/DX2 analytically ! ! D27 D(16,6,8,13) 0.0084 calculate D2E/DX2 analytically ! ! D28 D(5,6,16,15) -60.4791 calculate D2E/DX2 analytically ! ! D29 D(5,6,16,20) 69.0333 calculate D2E/DX2 analytically ! ! D30 D(5,6,16,21) -164.4393 calculate D2E/DX2 analytically ! ! D31 D(7,6,16,15) -176.6868 calculate D2E/DX2 analytically ! ! D32 D(7,6,16,20) -47.1744 calculate D2E/DX2 analytically ! ! D33 D(7,6,16,21) 79.3529 calculate D2E/DX2 analytically ! ! D34 D(8,6,16,15) 66.9392 calculate D2E/DX2 analytically ! ! D35 D(8,6,16,20) -163.5484 calculate D2E/DX2 analytically ! ! D36 D(8,6,16,21) -37.0211 calculate D2E/DX2 analytically ! ! D37 D(6,8,10,1) -1.8136 calculate D2E/DX2 analytically ! ! D38 D(6,8,10,12) 178.2485 calculate D2E/DX2 analytically ! ! D39 D(9,8,10,1) 121.7454 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,12) -58.1924 calculate D2E/DX2 analytically ! ! D41 D(13,8,10,1) -120.779 calculate D2E/DX2 analytically ! ! D42 D(13,8,10,12) 59.2832 calculate D2E/DX2 analytically ! ! D43 D(6,8,13,14) -66.9525 calculate D2E/DX2 analytically ! ! D44 D(6,8,13,17) 163.5371 calculate D2E/DX2 analytically ! ! D45 D(6,8,13,21) 37.0071 calculate D2E/DX2 analytically ! ! D46 D(9,8,13,14) 176.6743 calculate D2E/DX2 analytically ! ! D47 D(9,8,13,17) 47.1639 calculate D2E/DX2 analytically ! ! D48 D(9,8,13,21) -79.366 calculate D2E/DX2 analytically ! ! D49 D(10,8,13,14) 60.4637 calculate D2E/DX2 analytically ! ! D50 D(10,8,13,17) -69.0467 calculate D2E/DX2 analytically ! ! D51 D(10,8,13,21) 164.4233 calculate D2E/DX2 analytically ! ! D52 D(8,13,14,15) 70.2609 calculate D2E/DX2 analytically ! ! D53 D(8,13,14,18) -103.881 calculate D2E/DX2 analytically ! ! D54 D(17,13,14,15) -162.4752 calculate D2E/DX2 analytically ! ! D55 D(17,13,14,18) 23.383 calculate D2E/DX2 analytically ! ! D56 D(21,13,14,15) -33.2914 calculate D2E/DX2 analytically ! ! D57 D(21,13,14,18) 152.5667 calculate D2E/DX2 analytically ! ! D58 D(8,13,21,16) -59.2919 calculate D2E/DX2 analytically ! ! D59 D(8,13,21,22) 58.8246 calculate D2E/DX2 analytically ! ! D60 D(8,13,21,23) -175.6085 calculate D2E/DX2 analytically ! ! D61 D(14,13,21,16) 50.0205 calculate D2E/DX2 analytically ! ! D62 D(14,13,21,22) 168.137 calculate D2E/DX2 analytically ! ! D63 D(14,13,21,23) -66.2961 calculate D2E/DX2 analytically ! ! D64 D(17,13,21,16) 178.071 calculate D2E/DX2 analytically ! ! D65 D(17,13,21,22) -63.8125 calculate D2E/DX2 analytically ! ! D66 D(17,13,21,23) 61.7544 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,16) 0.0057 calculate D2E/DX2 analytically ! ! D68 D(13,14,15,19) -173.926 calculate D2E/DX2 analytically ! ! D69 D(18,14,15,16) 173.9297 calculate D2E/DX2 analytically ! ! D70 D(18,14,15,19) -0.002 calculate D2E/DX2 analytically ! ! D71 D(14,15,16,6) -70.2681 calculate D2E/DX2 analytically ! ! D72 D(14,15,16,20) 162.4663 calculate D2E/DX2 analytically ! ! D73 D(14,15,16,21) 33.2822 calculate D2E/DX2 analytically ! ! D74 D(19,15,16,6) 103.8811 calculate D2E/DX2 analytically ! ! D75 D(19,15,16,20) -23.3845 calculate D2E/DX2 analytically ! ! D76 D(19,15,16,21) -152.5686 calculate D2E/DX2 analytically ! ! D77 D(6,16,21,13) 59.2971 calculate D2E/DX2 analytically ! ! D78 D(6,16,21,22) -58.8194 calculate D2E/DX2 analytically ! ! D79 D(6,16,21,23) 175.6136 calculate D2E/DX2 analytically ! ! D80 D(15,16,21,13) -50.0172 calculate D2E/DX2 analytically ! ! D81 D(15,16,21,22) -168.1337 calculate D2E/DX2 analytically ! ! D82 D(15,16,21,23) 66.2993 calculate D2E/DX2 analytically ! ! D83 D(20,16,21,13) -178.0687 calculate D2E/DX2 analytically ! ! D84 D(20,16,21,22) 63.8148 calculate D2E/DX2 analytically ! ! D85 D(20,16,21,23) -61.7521 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106072 0.673931 0.382297 2 1 0 -2.932693 1.245704 0.797958 3 6 0 -2.106934 -0.671296 0.382241 4 1 0 -2.934272 -1.242042 0.797886 5 6 0 -0.992801 -1.485589 -0.160322 6 6 0 0.197388 -0.780263 -0.788181 7 1 0 0.260177 -1.158096 -1.815890 8 6 0 0.198392 0.780049 -0.788105 9 1 0 0.261505 1.157876 -1.815800 10 6 0 -0.990753 1.486836 -0.159910 11 8 0 -1.039226 -2.706111 -0.098745 12 8 0 -1.036123 2.707442 -0.099217 13 6 0 1.558766 1.128202 -0.057004 14 6 0 1.414777 0.669644 1.387132 15 6 0 1.413768 -0.671304 1.387178 16 6 0 1.557210 -1.130205 -0.056912 17 1 0 1.869992 2.161466 -0.213457 18 1 0 1.239909 1.330488 2.229733 19 1 0 1.237935 -1.331823 2.229834 20 1 0 1.867039 -2.163906 -0.213252 21 6 0 2.452679 -0.001642 -0.617408 22 1 0 2.531499 -0.001741 -1.711451 23 1 0 3.453399 -0.002312 -0.175309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087659 0.000000 3 C 1.345228 2.128283 0.000000 4 H 2.128282 2.487747 1.087659 0.000000 5 C 2.489444 3.484457 1.482815 2.178713 0.000000 6 C 2.964899 4.051887 2.586825 3.540642 1.519290 7 H 3.713150 4.775445 3.266797 4.128363 2.101930 8 C 2.586824 3.540640 2.964902 4.051890 2.635558 9 H 3.266688 4.128238 3.713052 4.775349 3.361815 10 C 1.482814 2.178712 2.489442 3.484453 2.972425 11 O 3.576904 4.472821 2.347726 2.557077 1.222956 12 O 2.347725 2.557065 3.576913 4.472828 4.193700 13 C 3.718923 4.573618 4.107127 5.151339 3.654186 14 C 3.661432 4.424869 3.900048 4.787064 3.582747 15 C 3.899835 4.786839 3.661317 4.424755 2.974792 16 C 4.107000 5.151212 3.718791 4.573467 2.576732 17 H 4.286813 4.992732 4.918876 5.973913 4.636746 18 H 3.878102 4.412231 4.315290 5.108022 4.315976 19 H 4.314953 5.107647 3.877892 4.412012 3.273022 20 H 4.918700 5.973727 4.286603 4.992477 2.939660 21 C 4.715720 5.706257 4.715698 5.706215 3.779201 22 H 5.132970 6.140900 5.132925 6.140829 4.126560 23 H 5.628139 6.579284 5.628118 6.579239 4.687113 6 7 8 9 10 6 C 0.000000 7 H 1.096762 0.000000 8 C 1.560312 2.194667 0.000000 9 H 2.194651 2.315973 1.096765 0.000000 10 C 2.635553 3.361958 1.519291 2.101984 0.000000 11 O 2.390278 2.652053 3.763007 4.423864 4.193673 12 O 3.763018 4.423770 2.390280 2.651726 1.222956 13 C 2.455649 3.163412 1.583142 2.185664 2.576676 14 C 2.883791 3.864335 2.494682 3.439066 2.974511 15 C 2.494722 3.439096 2.883647 3.864282 3.582286 16 C 1.583139 2.185652 2.455626 3.163519 3.653988 17 H 3.432445 4.022286 2.243386 2.482323 2.939704 18 H 3.827522 4.849741 3.239613 4.165742 3.272720 19 H 3.239656 4.165822 3.827350 4.849657 4.315410 20 H 2.243379 2.482360 3.432449 4.022454 4.636565 21 C 2.392018 2.753327 2.392067 2.753519 3.779166 22 H 2.628041 2.550877 2.628146 2.551171 4.126670 23 H 3.403297 3.771474 3.403334 3.771662 4.687034 11 12 13 14 15 11 O 0.000000 12 O 5.413553 0.000000 13 C 4.631767 3.037964 0.000000 14 C 4.430088 3.516925 1.522018 0.000000 15 C 3.516473 4.430266 2.311906 1.340949 0.000000 16 C 3.037550 4.631922 2.258408 2.311928 1.522026 17 H 5.671861 2.959163 1.090400 2.234868 3.285538 18 H 5.187523 3.535580 2.317705 1.085021 2.178830 19 H 3.535026 5.187627 3.374061 2.178828 1.085021 20 H 2.958628 5.671982 3.310200 3.285540 2.234881 21 C 4.447085 4.447403 1.545859 2.355004 2.355026 22 H 4.760726 4.760977 2.227145 3.361405 3.361419 23 H 5.244051 5.244460 2.209455 2.654944 2.654997 16 17 18 19 20 16 C 0.000000 17 H 3.310202 0.000000 18 H 3.374083 2.656446 0.000000 19 H 2.317713 4.309551 2.662312 0.000000 20 H 1.090400 4.325372 4.309554 2.656464 0.000000 21 C 1.545858 2.276342 3.369212 3.369239 2.276335 22 H 2.227144 2.713124 4.356142 4.356163 2.713128 23 H 2.209456 2.681523 3.529889 3.529956 2.681504 21 22 23 21 C 0.000000 22 H 1.096879 0.000000 23 H 1.094026 1.791545 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171408 0.672202 0.329703 2 1 0 -3.000251 1.243290 0.741869 3 6 0 -2.171183 -0.673025 0.329594 4 1 0 -2.999818 -1.244457 0.741700 5 6 0 -1.054096 -1.486396 -0.208259 6 6 0 0.138179 -0.780082 -0.831030 7 1 0 0.205639 -1.157824 -1.858477 8 6 0 0.137921 0.780229 -0.830894 9 1 0 0.205095 1.158148 -1.858297 10 6 0 -1.054454 1.486030 -0.207731 11 8 0 -1.099795 -2.706957 -0.146924 12 8 0 -1.101068 2.706596 -0.147187 13 6 0 1.494895 1.129454 -0.094006 14 6 0 1.345141 0.670722 1.349488 15 6 0 1.345217 -0.670227 1.349482 16 6 0 1.495164 -1.128955 -0.094003 17 1 0 1.805947 2.162974 -0.249098 18 1 0 1.166161 1.331391 2.191363 19 1 0 1.166339 -1.330921 2.191359 20 1 0 1.806491 -2.162398 -0.249062 21 6 0 2.392093 0.000355 -0.650648 22 1 0 2.475562 0.000363 -1.744346 23 1 0 3.390927 0.000476 -0.204300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0895558 1.0512563 0.6623291 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.103366823063 1.270278147051 0.623048562691 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 -4.103366823063 1.270278147051 0.623048562691 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 -4.103366823063 1.270278147051 0.623048562691 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.103366823063 1.270278147051 0.623048562691 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.669652392495 2.349477075362 1.401928749757 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -5.669652392495 2.349477075362 1.401928749757 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -4.102940691815 -1.271833787164 0.622842480092 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -4.102940691815 -1.271833787164 0.622842480092 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -4.102940691815 -1.271833787164 0.622842480092 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -4.102940691815 -1.271833787164 0.622842480092 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -5.668833853058 -2.351682683044 1.401610284739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -5.668833853058 -2.351682683044 1.401610284739 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.991953219472 -2.808880494355 -0.393552715025 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -1.991953219472 -2.808880494355 -0.393552715025 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -1.991953219472 -2.808880494355 -0.393552715025 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.991953219472 -2.808880494355 -0.393552715025 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 0.261120637991 -1.474142246777 -1.570419432927 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 18 SP 3 bf 51 - 54 0.261120637991 -1.474142246777 -1.570419432927 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 19 SP 1 bf 55 - 58 0.261120637991 -1.474142246777 -1.570419432927 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 0.261120637991 -1.474142246777 -1.570419432927 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.388601904984 -2.187970526825 -3.512011843002 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.388601904984 -2.187970526825 -3.512011843002 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 0.260633022801 1.474419819338 -1.570161751519 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 C8 Shell 24 SP 3 bf 68 - 71 0.260633022801 1.474419819338 -1.570161751519 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 C8 Shell 25 SP 1 bf 72 - 75 0.260633022801 1.474419819338 -1.570161751519 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 0.260633022801 1.474419819338 -1.570161751519 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 0.387572645474 2.188583295925 -3.511672412586 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 0.387572645474 2.188583295925 -3.511672412586 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.992629173424 2.808188942268 -0.392554840726 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 C10 Shell 30 SP 3 bf 85 - 88 -1.992629173424 2.808188942268 -0.392554840726 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 C10 Shell 31 SP 1 bf 89 - 92 -1.992629173424 2.808188942268 -0.392554840726 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.992629173424 2.808188942268 -0.392554840726 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 -2.078312224266 -5.115407205045 -0.277646315322 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 O11 Shell 34 SP 3 bf 100 - 103 -2.078312224266 -5.115407205045 -0.277646315322 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 O11 Shell 35 SP 1 bf 104 - 107 -2.078312224266 -5.115407205045 -0.277646315322 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 -2.078312224266 -5.115407205045 -0.277646315322 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 -2.080716820133 5.114725632829 -0.278142529809 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 O12 Shell 38 SP 3 bf 115 - 118 -2.080716820133 5.114725632829 -0.278142529809 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 O12 Shell 39 SP 1 bf 119 - 122 -2.080716820133 5.114725632829 -0.278142529809 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 -2.080716820133 5.114725632829 -0.278142529809 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 2.824941509685 2.134358394060 -0.177646389151 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 C13 Shell 42 SP 3 bf 130 - 133 2.824941509685 2.134358394060 -0.177646389151 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 C13 Shell 43 SP 1 bf 134 - 137 2.824941509685 2.134358394060 -0.177646389151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 2.824941509685 2.134358394060 -0.177646389151 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 2.541948480606 1.267481073769 2.550162946962 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 C14 Shell 46 SP 3 bf 145 - 148 2.541948480606 1.267481073769 2.550162946962 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 C14 Shell 47 SP 1 bf 149 - 152 2.541948480606 1.267481073769 2.550162946962 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 2.541948480606 1.267481073769 2.550162946962 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 2.542090894280 -1.266544967794 2.550150875392 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 160 - 163 2.542090894280 -1.266544967794 2.550150875392 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 164 - 167 2.542090894280 -1.266544967794 2.550150875392 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 2.542090894280 -1.266544967794 2.550150875392 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 174 - 174 2.825451068850 -2.133415081348 -0.177639369882 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 175 - 178 2.825451068850 -2.133415081348 -0.177639369882 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 179 - 182 2.825451068850 -2.133415081348 -0.177639369882 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 183 - 188 2.825451068850 -2.133415081348 -0.177639369882 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 189 - 189 3.412745017452 4.087429204997 -0.470726527204 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 190 - 190 3.412745017452 4.087429204997 -0.470726527204 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 59 S 3 bf 191 - 191 2.203724439286 2.515964611408 4.141075142837 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 60 S 1 bf 192 - 192 2.203724439286 2.515964611408 4.141075142837 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 61 S 3 bf 193 - 193 2.204061309569 -2.515076052821 4.141068086378 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 62 S 1 bf 194 - 194 2.204061309569 -2.515076052821 4.141068086378 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 63 S 3 bf 195 - 195 3.413773326949 -4.086339860641 -0.470659085559 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 64 S 1 bf 196 - 196 3.413773326949 -4.086339860641 -0.470659085559 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 65 S 6 bf 197 - 197 4.520401469572 0.000670623847 -1.229545995883 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 66 SP 3 bf 198 - 201 4.520401469572 0.000670623847 -1.229545995883 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 67 SP 1 bf 202 - 205 4.520401469572 0.000670623847 -1.229545995883 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 68 D 1 bf 206 - 211 4.520401469572 0.000670623847 -1.229545995883 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 69 S 3 bf 212 - 212 4.678134106175 0.000685361345 -3.296335988251 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 70 S 1 bf 213 - 213 4.678134106175 0.000685361345 -3.296335988251 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 6.407922794794 0.000899614639 -0.386071866196 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 6.407922794794 0.000899614639 -0.386071866196 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 788.9525464331 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= 215 RedAO= T EigKep= 6.42D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\endo_product_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -575.576964211 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.03D+02 1.06D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 4.27D+01 1.03D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.14D+00 1.75D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 4.87D-03 1.19D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 8.44D-06 3.68D-04. 61 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 7.40D-09 1.02D-05. 6 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 5.45D-12 2.76D-07. 3 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 4.55D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 104.11 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14740 -19.14739 -10.28517 -10.28516 -10.22507 Alpha occ. eigenvalues -- -10.22426 -10.21119 -10.21102 -10.20853 -10.20852 Alpha occ. eigenvalues -- -10.19510 -10.19245 -10.19161 -1.04667 -1.04491 Alpha occ. eigenvalues -- -0.89790 -0.82883 -0.76596 -0.74298 -0.71436 Alpha occ. eigenvalues -- -0.68119 -0.62211 -0.59476 -0.56880 -0.53811 Alpha occ. eigenvalues -- -0.53211 -0.50226 -0.48435 -0.47089 -0.47087 Alpha occ. eigenvalues -- -0.44241 -0.42762 -0.41779 -0.40641 -0.39990 Alpha occ. eigenvalues -- -0.39052 -0.37412 -0.37209 -0.35894 -0.34650 Alpha occ. eigenvalues -- -0.34101 -0.31907 -0.29636 -0.26066 -0.25173 Alpha occ. eigenvalues -- -0.25162 Alpha virt. eigenvalues -- -0.09513 -0.01202 0.00397 0.07840 0.08263 Alpha virt. eigenvalues -- 0.10451 0.12549 0.12784 0.15387 0.15459 Alpha virt. eigenvalues -- 0.15878 0.16145 0.16592 0.17600 0.18083 Alpha virt. eigenvalues -- 0.19456 0.19696 0.21130 0.23376 0.23897 Alpha virt. eigenvalues -- 0.27198 0.29507 0.30541 0.30742 0.31969 Alpha virt. eigenvalues -- 0.35200 0.37454 0.43649 0.43902 0.47566 Alpha virt. eigenvalues -- 0.48780 0.51049 0.52679 0.55267 0.55452 Alpha virt. eigenvalues -- 0.57471 0.58736 0.58894 0.59872 0.61869 Alpha virt. eigenvalues -- 0.61947 0.62737 0.63670 0.65118 0.65658 Alpha virt. eigenvalues -- 0.66764 0.69174 0.69790 0.70208 0.74309 Alpha virt. eigenvalues -- 0.75384 0.78080 0.79415 0.80572 0.81315 Alpha virt. eigenvalues -- 0.81916 0.83058 0.84362 0.84976 0.85829 Alpha virt. eigenvalues -- 0.85966 0.86803 0.89018 0.89642 0.91966 Alpha virt. eigenvalues -- 0.92302 0.93766 0.94985 0.96341 0.98090 Alpha virt. eigenvalues -- 1.00210 1.00643 1.02510 1.03911 1.04768 Alpha virt. eigenvalues -- 1.08783 1.10588 1.13312 1.18758 1.20082 Alpha virt. eigenvalues -- 1.24587 1.25135 1.29320 1.34431 1.38463 Alpha virt. eigenvalues -- 1.39236 1.41130 1.43604 1.43753 1.45984 Alpha virt. eigenvalues -- 1.52577 1.52594 1.58962 1.60317 1.61799 Alpha virt. eigenvalues -- 1.65271 1.68174 1.70156 1.71069 1.75249 Alpha virt. eigenvalues -- 1.75638 1.77747 1.79468 1.81988 1.82831 Alpha virt. eigenvalues -- 1.83735 1.85895 1.89070 1.89279 1.91214 Alpha virt. eigenvalues -- 1.92727 1.93431 1.96014 1.98550 2.01018 Alpha virt. eigenvalues -- 2.01103 2.03980 2.05562 2.08281 2.09950 Alpha virt. eigenvalues -- 2.13584 2.13861 2.17705 2.17931 2.20863 Alpha virt. eigenvalues -- 2.23385 2.24322 2.29301 2.29866 2.30452 Alpha virt. eigenvalues -- 2.34525 2.40270 2.43144 2.45530 2.48158 Alpha virt. eigenvalues -- 2.50524 2.53055 2.53080 2.56264 2.57054 Alpha virt. eigenvalues -- 2.59810 2.63732 2.64806 2.65552 2.70445 Alpha virt. eigenvalues -- 2.70542 2.71425 2.80571 2.85184 2.87119 Alpha virt. eigenvalues -- 2.91522 2.94670 2.96597 3.01444 3.15304 Alpha virt. eigenvalues -- 3.19432 3.98315 4.01575 4.05547 4.19338 Alpha virt. eigenvalues -- 4.28182 4.32020 4.35668 4.36340 4.52928 Alpha virt. eigenvalues -- 4.58378 4.71691 4.72521 4.97539 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14740 -19.14739 -10.28517 -10.28516 -10.22507 1 1 C 1S 0.00000 0.00002 -0.00134 0.00170 0.70168 2 2S -0.00005 0.00018 0.00041 -0.00031 0.03472 3 2PX 0.00002 0.00002 0.00012 -0.00024 0.00011 4 2PY -0.00008 -0.00008 0.00014 0.00006 0.00015 5 2PZ -0.00001 -0.00001 -0.00006 0.00012 -0.00005 6 3S 0.00242 -0.00118 -0.01091 0.00356 -0.00710 7 3PX 0.00088 -0.00122 -0.00470 0.00243 -0.00075 8 3PY -0.00101 0.00137 0.00337 -0.00104 -0.00075 9 3PZ -0.00045 0.00063 0.00226 -0.00115 0.00036 10 4XX 0.00003 -0.00002 0.00024 -0.00027 -0.00685 11 4YY 0.00008 -0.00007 0.00028 -0.00027 -0.00671 12 4ZZ 0.00002 0.00003 0.00021 -0.00027 -0.00691 13 4XY 0.00002 -0.00001 0.00017 -0.00016 -0.00002 14 4XZ 0.00000 0.00004 -0.00003 0.00002 -0.00004 15 4YZ -0.00001 0.00000 -0.00008 0.00008 0.00001 16 2 H 1S 0.00003 -0.00008 -0.00014 0.00009 -0.00027 17 2S 0.00031 -0.00075 -0.00139 0.00097 0.00127 18 3 C 1S 0.00001 0.00001 0.00165 0.00141 0.70194 19 2S 0.00017 0.00007 -0.00046 -0.00022 0.03473 20 2PX 0.00000 0.00003 -0.00017 -0.00021 0.00011 21 2PY 0.00001 0.00011 0.00012 -0.00009 -0.00015 22 2PZ 0.00000 -0.00002 0.00009 0.00011 -0.00005 23 3S -0.00243 0.00115 0.01139 0.00137 -0.00711 24 3PX -0.00150 -0.00008 0.00508 0.00147 -0.00075 25 3PY -0.00170 -0.00007 0.00351 0.00036 0.00075 26 3PZ 0.00077 0.00004 -0.00244 -0.00069 0.00036 27 4XX -0.00003 0.00001 -0.00028 -0.00022 -0.00686 28 4YY -0.00010 0.00002 -0.00032 -0.00021 -0.00672 29 4ZZ 0.00001 0.00004 -0.00026 -0.00022 -0.00691 30 4XY 0.00002 -0.00001 0.00020 0.00012 0.00002 31 4XZ 0.00004 0.00003 0.00004 0.00001 -0.00004 32 4YZ -0.00001 0.00000 -0.00010 -0.00006 -0.00001 33 4 H 1S -0.00008 -0.00003 0.00015 0.00006 -0.00027 34 2S -0.00077 -0.00023 0.00155 0.00068 0.00127 35 5 C 1S -0.00006 0.00000 0.76762 0.62999 -0.00181 36 2S 0.00020 0.00016 0.03849 0.03117 -0.00036 37 2PX 0.00000 0.00000 0.00001 -0.00004 0.00017 38 2PY -0.00003 0.00001 -0.00042 -0.00044 -0.00011 39 2PZ 0.00002 0.00000 0.00009 0.00008 -0.00007 40 3S -0.00185 -0.00086 -0.01302 -0.00731 0.00269 41 3PX 0.00052 0.00049 -0.00070 -0.00099 -0.00097 42 3PY 0.00598 0.00110 -0.00942 -0.00403 0.00129 43 3PZ -0.00040 -0.00026 0.00029 0.00038 0.00042 44 4XX -0.00005 -0.00001 -0.00703 -0.00588 -0.00028 45 4YY -0.00096 -0.00025 -0.00612 -0.00525 -0.00017 46 4ZZ -0.00012 0.00000 -0.00704 -0.00595 -0.00016 47 4XY -0.00004 0.00000 0.00003 -0.00001 0.00007 48 4XZ -0.00003 0.00001 0.00000 -0.00007 0.00009 49 4YZ 0.00006 0.00002 -0.00003 -0.00002 -0.00003 50 6 C 1S 0.00006 0.00002 0.00104 0.00088 -0.00020 51 2S 0.00036 0.00009 -0.00051 -0.00018 -0.00009 52 2PX 0.00003 -0.00004 0.00006 0.00019 0.00007 53 2PY 0.00000 0.00008 0.00006 -0.00011 0.00000 54 2PZ 0.00000 0.00003 0.00001 -0.00009 -0.00002 55 3S -0.00350 -0.00002 0.00910 0.00287 0.00006 56 3PX 0.00085 0.00036 -0.00374 -0.00177 0.00009 57 3PY -0.00117 0.00035 0.00228 -0.00022 -0.00012 58 3PZ -0.00084 -0.00028 0.00177 0.00118 -0.00002 59 4XX 0.00000 0.00002 -0.00021 -0.00017 -0.00001 60 4YY 0.00002 0.00006 -0.00018 -0.00023 0.00002 61 4ZZ 0.00007 0.00006 -0.00017 -0.00017 -0.00004 62 4XY -0.00001 0.00000 -0.00017 -0.00007 0.00003 63 4XZ 0.00003 0.00003 0.00001 0.00000 -0.00002 64 4YZ 0.00000 0.00001 0.00011 0.00005 -0.00001 65 7 H 1S 0.00005 -0.00003 -0.00020 0.00000 0.00000 66 2S -0.00008 -0.00004 0.00038 0.00034 -0.00003 67 8 C 1S -0.00002 0.00006 -0.00085 0.00106 -0.00020 68 2S -0.00016 0.00033 0.00047 -0.00028 -0.00009 69 2PX -0.00005 0.00000 -0.00002 0.00020 0.00007 70 2PY -0.00006 -0.00006 0.00008 0.00010 0.00000 71 2PZ 0.00002 0.00002 -0.00003 -0.00009 -0.00002 72 3S 0.00218 -0.00275 -0.00837 0.00459 0.00006 73 3PX -0.00025 0.00088 0.00332 -0.00246 0.00009 74 3PY -0.00101 0.00070 0.00228 -0.00023 0.00012 75 3PZ 0.00031 -0.00083 -0.00151 0.00150 -0.00002 76 4XX 0.00001 0.00001 0.00017 -0.00021 -0.00001 77 4YY 0.00004 0.00005 0.00013 -0.00026 0.00002 78 4ZZ 0.00000 0.00009 0.00014 -0.00020 -0.00004 79 4XY 0.00000 0.00001 -0.00015 0.00011 -0.00003 80 4XZ 0.00001 0.00004 -0.00001 0.00000 -0.00002 81 4YZ -0.00001 0.00000 0.00009 -0.00007 0.00001 82 9 H 1S -0.00005 0.00002 0.00020 -0.00004 0.00000 83 2S 0.00002 -0.00009 -0.00031 0.00040 -0.00003 84 10 C 1S 0.00004 -0.00004 -0.63012 0.76752 -0.00181 85 2S 0.00000 0.00026 -0.03168 0.03808 -0.00036 86 2PX 0.00000 -0.00001 -0.00002 -0.00004 0.00017 87 2PY -0.00003 0.00001 -0.00032 0.00052 0.00011 88 2PZ -0.00001 0.00002 -0.00008 0.00009 -0.00007 89 3S 0.00048 -0.00198 0.01134 -0.00971 0.00269 90 3PX 0.00005 0.00072 0.00049 -0.00111 -0.00096 91 3PY 0.00288 -0.00535 -0.00846 0.00579 -0.00129 92 3PZ 0.00005 -0.00048 -0.00021 0.00043 0.00042 93 4XX 0.00003 -0.00004 0.00575 -0.00714 -0.00028 94 4YY 0.00040 -0.00090 0.00498 -0.00634 -0.00017 95 4ZZ 0.00007 -0.00009 0.00575 -0.00720 -0.00016 96 4XY -0.00002 0.00004 0.00003 0.00000 -0.00007 97 4XZ 0.00003 -0.00002 -0.00002 -0.00006 0.00009 98 4YZ 0.00003 -0.00006 -0.00003 0.00002 0.00003 99 11 O 1S 0.93656 0.32899 0.00003 -0.00004 -0.00002 100 2S 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0.30766 18 3 C 1S 1.99197 19 2S 0.71900 20 2PX 0.70044 21 2PY 0.78686 22 2PZ 0.57029 23 3S 0.56300 24 3PX 0.26891 25 3PY 0.17702 26 3PZ 0.37148 27 4XX 0.00002 28 4YY 0.00415 29 4ZZ -0.01897 30 4XY 0.01302 31 4XZ 0.00360 32 4YZ 0.00709 33 4 H 1S 0.52700 34 2S 0.30766 35 5 C 1S 1.99237 36 2S 0.73145 37 2PX 0.69591 38 2PY 0.74064 39 2PZ 0.52666 40 3S 0.40352 41 3PX 0.14060 42 3PY 0.02188 43 3PZ 0.24389 44 4XX -0.00793 45 4YY 0.01206 46 4ZZ -0.02179 47 4XY 0.03583 48 4XZ 0.00483 49 4YZ 0.02064 50 6 C 1S 1.99278 51 2S 0.68140 52 2PX 0.69018 53 2PY 0.68941 54 2PZ 0.71108 55 3S 0.58159 56 3PX 0.26050 57 3PY 0.25602 58 3PZ 0.32735 59 4XX -0.00230 60 4YY -0.00150 61 4ZZ 0.00523 62 4XY 0.00807 63 4XZ 0.00606 64 4YZ 0.00702 65 7 H 1S 0.52788 66 2S 0.30178 67 8 C 1S 1.99278 68 2S 0.68140 69 2PX 0.69020 70 2PY 0.68941 71 2PZ 0.71106 72 3S 0.58160 73 3PX 0.26049 74 3PY 0.25602 75 3PZ 0.32732 76 4XX -0.00230 77 4YY -0.00150 78 4ZZ 0.00522 79 4XY 0.00807 80 4XZ 0.00607 81 4YZ 0.00703 82 9 H 1S 0.52788 83 2S 0.30177 84 10 C 1S 1.99237 85 2S 0.73145 86 2PX 0.69592 87 2PY 0.74064 88 2PZ 0.52664 89 3S 0.40353 90 3PX 0.14055 91 3PY 0.02184 92 3PZ 0.24391 93 4XX -0.00793 94 4YY 0.01206 95 4ZZ -0.02179 96 4XY 0.03583 97 4XZ 0.00483 98 4YZ 0.02064 99 11 O 1S 1.99246 100 2S 0.90733 101 2PX 1.07261 102 2PY 0.92769 103 2PZ 0.85883 104 3S 1.06252 105 3PX 0.66223 106 3PY 0.43625 107 3PZ 0.56005 108 4XX -0.01494 109 4YY -0.00038 110 4ZZ -0.01070 111 4XY 0.00769 112 4XZ 0.00011 113 4YZ 0.00986 114 12 O 1S 1.99246 115 2S 0.90733 116 2PX 1.07258 117 2PY 0.92771 118 2PZ 0.85885 119 3S 1.06253 120 3PX 0.66223 121 3PY 0.43626 122 3PZ 0.56006 123 4XX -0.01494 124 4YY -0.00038 125 4ZZ -0.01070 126 4XY 0.00769 127 4XZ 0.00011 128 4YZ 0.00986 129 13 C 1S 1.99290 130 2S 0.68520 131 2PX 0.65397 132 2PY 0.73465 133 2PZ 0.68487 134 3S 0.60387 135 3PX 0.24591 136 3PY 0.26877 137 3PZ 0.24088 138 4XX -0.00685 139 4YY 0.01236 140 4ZZ -0.00393 141 4XY 0.00822 142 4XZ 0.00843 143 4YZ 0.00685 144 14 C 1S 1.99208 145 2S 0.70603 146 2PX 0.57551 147 2PY 0.76675 148 2PZ 0.71116 149 3S 0.54274 150 3PX 0.42030 151 3PY 0.19530 152 3PZ 0.19678 153 4XX -0.02350 154 4YY 0.00365 155 4ZZ 0.00658 156 4XY 0.00595 157 4XZ 0.00322 158 4YZ 0.01375 159 15 C 1S 1.99208 160 2S 0.70603 161 2PX 0.57550 162 2PY 0.76676 163 2PZ 0.71116 164 3S 0.54273 165 3PX 0.42029 166 3PY 0.19529 167 3PZ 0.19679 168 4XX -0.02350 169 4YY 0.00365 170 4ZZ 0.00658 171 4XY 0.00595 172 4XZ 0.00322 173 4YZ 0.01375 174 16 C 1S 1.99290 175 2S 0.68520 176 2PX 0.65397 177 2PY 0.73465 178 2PZ 0.68487 179 3S 0.60388 180 3PX 0.24592 181 3PY 0.26874 182 3PZ 0.24087 183 4XX -0.00685 184 4YY 0.01235 185 4ZZ -0.00393 186 4XY 0.00822 187 4XZ 0.00843 188 4YZ 0.00685 189 17 H 1S 0.53172 190 2S 0.32171 191 18 H 1S 0.52787 192 2S 0.32891 193 19 H 1S 0.52787 194 2S 0.32891 195 20 H 1S 0.53172 196 2S 0.32171 197 21 C 1S 1.99232 198 2S 0.68637 199 2PX 0.71331 200 2PY 0.66013 201 2PZ 0.71957 202 3S 0.61055 203 3PX 0.27435 204 3PY 0.27463 205 3PZ 0.30834 206 4XX 0.00740 207 4YY -0.01004 208 4ZZ 0.01019 209 4XY 0.00871 210 4XZ 0.00659 211 4YZ 0.00504 212 22 H 1S 0.53173 213 2S 0.33460 214 23 H 1S 0.52815 215 2S 0.31849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201636 0.339007 0.440814 -0.035046 -0.023503 0.006263 2 H 0.339007 0.557693 -0.035050 -0.007253 0.003651 -0.000718 3 C 0.440814 -0.035050 5.201667 0.339004 0.390725 -0.112098 4 H -0.035046 -0.007253 0.339004 0.557691 -0.031768 0.007156 5 C -0.023503 0.003651 0.390725 -0.031768 4.447345 0.315332 6 C 0.006263 -0.000718 -0.112098 0.007156 0.315332 5.445464 7 H -0.000187 0.000018 0.004332 -0.000188 -0.024262 0.339615 8 C -0.112096 0.007155 0.006258 -0.000718 -0.012074 0.212549 9 H 0.004331 -0.000188 -0.000187 0.000018 0.001317 -0.027291 10 C 0.390736 -0.031768 -0.023501 0.003651 -0.011627 -0.012081 11 O 0.005509 -0.000070 -0.062807 0.002267 0.513771 -0.079996 12 O -0.062803 0.002267 0.005510 -0.000070 -0.000006 0.003893 13 C 0.001968 -0.000144 -0.000834 0.000011 -0.000154 -0.055014 14 C 0.001582 0.000009 0.000500 0.000023 -0.000637 -0.033753 15 C 0.000501 0.000023 0.001586 0.000009 -0.004386 -0.034257 16 C -0.000834 0.000011 0.001963 -0.000144 -0.026832 0.331949 17 H 0.000025 0.000001 -0.000025 0.000000 -0.000005 0.006286 18 H 0.000028 0.000008 0.000017 0.000000 -0.000066 -0.000453 19 H 0.000018 0.000000 0.000028 0.000008 0.001916 0.000924 20 H -0.000025 0.000000 0.000025 0.000001 -0.003548 -0.037195 21 C -0.000066 0.000003 -0.000066 0.000003 0.005250 -0.068744 22 H -0.000003 0.000000 -0.000003 0.000000 0.000212 -0.000794 23 H 0.000004 0.000000 0.000004 0.000000 -0.000102 0.005871 7 8 9 10 11 12 1 C -0.000187 -0.112096 0.004331 0.390736 0.005509 -0.062803 2 H 0.000018 0.007155 -0.000188 -0.031768 -0.000070 0.002267 3 C 0.004332 0.006258 -0.000187 -0.023501 -0.062807 0.005510 4 H -0.000188 -0.000718 0.000018 0.003651 0.002267 -0.000070 5 C -0.024262 -0.012074 0.001317 -0.011627 0.513771 -0.000006 6 C 0.339615 0.212549 -0.027291 -0.012081 -0.079996 0.003893 7 H 0.565300 -0.027279 -0.006254 0.001320 -0.001146 -0.000053 8 C -0.027279 5.445344 0.339657 0.315377 0.003893 -0.079972 9 H -0.006254 0.339657 0.565278 -0.024279 -0.000053 -0.001154 10 C 0.001320 0.315377 -0.024279 4.447280 -0.000006 0.513755 11 O -0.001146 0.003893 -0.000053 -0.000006 8.085207 0.000000 12 O -0.000053 -0.079972 -0.001154 0.513755 0.000000 8.085232 13 C 0.001185 0.331936 -0.023756 -0.026825 -0.000089 0.001514 14 C 0.001210 -0.034263 0.004449 -0.004386 0.000032 -0.000952 15 C 0.004448 -0.033747 0.001210 -0.000637 -0.000950 0.000032 16 C -0.023758 -0.055038 0.001191 -0.000158 0.001508 -0.000089 17 H -0.000152 -0.037199 -0.002235 -0.003546 0.000000 0.004389 18 H 0.000018 0.000923 -0.000137 0.001918 0.000000 -0.000009 19 H -0.000137 -0.000453 0.000018 -0.000066 -0.000008 0.000000 20 H -0.002233 0.006286 -0.000152 -0.000005 0.004395 0.000000 21 C -0.003607 -0.068737 -0.003604 0.005245 0.000152 0.000152 22 H 0.001520 -0.000795 0.001519 0.000212 0.000001 0.000001 23 H -0.000050 0.005871 -0.000050 -0.000102 0.000000 0.000000 13 14 15 16 17 18 1 C 0.001968 0.001582 0.000501 -0.000834 0.000025 0.000028 2 H -0.000144 0.000009 0.000023 0.000011 0.000001 0.000008 3 C -0.000834 0.000500 0.001586 0.001963 -0.000025 0.000017 4 H 0.000011 0.000023 0.000009 -0.000144 0.000000 0.000000 5 C -0.000154 -0.000637 -0.004386 -0.026832 -0.000005 -0.000066 6 C -0.055014 -0.033753 -0.034257 0.331949 0.006286 -0.000453 7 H 0.001185 0.001210 0.004448 -0.023758 -0.000152 0.000018 8 C 0.331936 -0.034263 -0.033747 -0.055038 -0.037199 0.000923 9 H -0.023756 0.004449 0.001210 0.001191 -0.002235 -0.000137 10 C -0.026825 -0.004386 -0.000637 -0.000158 -0.003546 0.001918 11 O -0.000089 0.000032 -0.000950 0.001508 0.000000 0.000000 12 O 0.001514 -0.000952 0.000032 -0.000089 0.004389 -0.000009 13 C 5.004946 0.383226 -0.065815 -0.039522 0.371006 -0.044418 14 C 0.383226 4.972625 0.656012 -0.065804 -0.035274 0.368823 15 C -0.065815 0.656012 4.972587 0.383238 0.006915 -0.046365 16 C -0.039522 -0.065804 0.383238 5.004925 0.004764 0.006442 17 H 0.371006 -0.035274 0.006915 0.004764 0.575486 -0.002568 18 H -0.044418 0.368823 -0.046365 0.006442 -0.002568 0.572299 19 H 0.006442 -0.046365 0.368826 -0.044414 -0.000108 -0.004209 20 H 0.004764 0.006914 -0.035271 0.371003 -0.000147 -0.000108 21 C 0.354088 -0.064856 -0.064868 0.354096 -0.031399 0.004736 22 H -0.037969 0.006313 0.006313 -0.037972 -0.001471 -0.000110 23 H -0.030460 0.000863 0.000864 -0.030461 -0.001310 0.000008 19 20 21 22 23 1 C 0.000018 -0.000025 -0.000066 -0.000003 0.000004 2 H 0.000000 0.000000 0.000003 0.000000 0.000000 3 C 0.000028 0.000025 -0.000066 -0.000003 0.000004 4 H 0.000008 0.000001 0.000003 0.000000 0.000000 5 C 0.001916 -0.003548 0.005250 0.000212 -0.000102 6 C 0.000924 -0.037195 -0.068744 -0.000794 0.005871 7 H -0.000137 -0.002233 -0.003607 0.001520 -0.000050 8 C -0.000453 0.006286 -0.068737 -0.000795 0.005871 9 H 0.000018 -0.000152 -0.003604 0.001519 -0.000050 10 C -0.000066 -0.000005 0.005245 0.000212 -0.000102 11 O -0.000008 0.004395 0.000152 0.000001 0.000000 12 O 0.000000 0.000000 0.000152 0.000001 0.000000 13 C 0.006442 0.004764 0.354088 -0.037969 -0.030460 14 C -0.046365 0.006914 -0.064856 0.006313 0.000863 15 C 0.368826 -0.035271 -0.064868 0.006313 0.000864 16 C -0.044414 0.371003 0.354096 -0.037972 -0.030461 17 H -0.000108 -0.000147 -0.031399 -0.001471 -0.001310 18 H -0.004209 -0.000108 0.004736 -0.000110 0.000008 19 H 0.572289 -0.002568 0.004736 -0.000110 0.000008 20 H -0.002568 0.575477 -0.031402 -0.001471 -0.001311 21 C 0.004736 -0.031402 5.151599 0.361002 0.363753 22 H -0.000110 -0.001471 0.361002 0.600697 -0.030771 23 H 0.000008 -0.001311 0.363753 -0.030771 0.564017 Mulliken charges: 1 1 C -0.157858 2 H 0.165343 3 C -0.157861 4 H 0.165343 5 C 0.459449 6 C -0.212908 7 H 0.170340 8 C -0.212879 9 H 0.170350 10 C 0.459493 11 O -0.471611 12 O -0.471640 13 C -0.136087 14 C -0.116291 15 C -0.116268 16 C -0.136064 17 H 0.146564 18 H 0.143219 19 H 0.143225 20 H 0.146568 21 C -0.267465 22 H 0.133678 23 H 0.153356 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007485 3 C 0.007483 5 C 0.459449 6 C -0.042568 8 C -0.042529 10 C 0.459493 11 O -0.471611 12 O -0.471640 13 C 0.010478 14 C 0.026928 15 C 0.026957 16 C 0.010504 21 C 0.019569 APT charges: 1 1 C -0.104463 2 H 0.026842 3 C -0.104461 4 H 0.026841 5 C 0.758294 6 C -0.094540 7 H -0.023335 8 C -0.094515 9 H -0.023339 10 C 0.758307 11 O -0.656904 12 O -0.656906 13 C 0.134881 14 C -0.059938 15 C -0.059910 16 C 0.134894 17 H -0.020756 18 H 0.037790 19 H 0.037786 20 H -0.020741 21 C 0.063672 22 H -0.028965 23 H -0.030534 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.077621 3 C -0.077620 5 C 0.758294 6 C -0.117875 8 C -0.117854 10 C 0.758307 11 O -0.656904 12 O -0.656906 13 C 0.114126 14 C -0.022148 15 C -0.022124 16 C 0.114152 21 C 0.004173 Electronic spatial extent (au): = 1846.0456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6825 Y= -0.0001 Z= -0.1821 Tot= 0.7064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.5571 YY= -90.9499 ZZ= -70.0200 XY= 0.0061 XZ= -2.2167 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2853 YY= -14.1076 ZZ= 6.8223 XY= 0.0061 XZ= -2.2167 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.6843 YYY= 0.0099 ZZZ= -2.4950 XYY= 22.1208 XXY= -0.0165 XXZ= 2.2489 XZZ= -2.6374 YZZ= -0.0012 YYZ= 4.4722 XYZ= -0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1068.1167 YYYY= -1110.0525 ZZZZ= -318.6014 XXXY= 0.0122 XXXZ= -28.9481 YYYX= 0.0324 YYYZ= 0.0101 ZZZX= 1.0696 ZZZY= -0.0021 XXYY= -350.7453 XXZZ= -245.1930 YYZZ= -197.9508 XXYZ= -0.0002 YYXZ= -2.1577 ZZXY= -0.0047 N-N= 7.889525464331D+02 E-N=-2.916702882626D+03 KE= 5.702914357489D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147397 29.025968 2 O -19.147394 29.026932 3 O -10.285166 15.887628 4 O -10.285157 15.885419 5 O -10.225067 15.872476 6 O -10.224263 15.886720 7 O -10.211192 15.884039 8 O -10.211018 15.893007 9 O -10.208530 15.893656 10 O -10.208515 15.888130 11 O -10.195095 15.885165 12 O -10.192449 15.874797 13 O -10.191612 15.888452 14 O -1.046675 2.607031 15 O -1.044915 2.650471 16 O -0.897899 1.335863 17 O -0.828825 1.601894 18 O -0.765963 1.534531 19 O -0.742977 1.554678 20 O -0.714365 1.497965 21 O -0.681188 1.736938 22 O -0.622110 1.444616 23 O -0.594765 1.484908 24 O -0.568795 1.374529 25 O -0.538109 1.353782 26 O -0.532109 0.994895 27 O -0.502260 1.442744 28 O -0.484350 1.294406 29 O -0.470893 1.320898 30 O -0.470867 1.713100 31 O -0.442414 1.525206 32 O -0.427624 1.837215 33 O -0.417785 1.570338 34 O -0.406407 1.511137 35 O -0.399902 1.442808 36 O -0.390520 1.580243 37 O -0.374118 1.421610 38 O -0.372094 1.538847 39 O -0.358936 1.340147 40 O -0.346501 1.337590 41 O -0.341010 1.468043 42 O -0.319070 1.492193 43 O -0.296357 1.510676 44 O -0.260663 2.348915 45 O -0.251732 1.256928 46 O -0.251616 2.228181 47 V -0.095128 1.736544 48 V -0.012023 1.797600 49 V 0.003972 1.352068 50 V 0.078404 1.739592 51 V 0.082635 0.961628 52 V 0.104511 1.010269 53 V 0.125489 0.991743 54 V 0.127843 1.306494 55 V 0.153867 1.333792 56 V 0.154588 1.057166 57 V 0.158775 1.529170 58 V 0.161446 1.225450 59 V 0.165920 1.335314 60 V 0.175996 1.378511 61 V 0.180831 1.303563 62 V 0.194557 1.916963 63 V 0.196959 1.288967 64 V 0.211295 1.393866 65 V 0.233763 1.704825 66 V 0.238969 1.563181 67 V 0.271980 1.897790 68 V 0.295068 1.754963 69 V 0.305408 1.890023 70 V 0.307415 1.995068 71 V 0.319688 1.903514 72 V 0.351996 1.917009 73 V 0.374542 1.990598 74 V 0.436491 1.727420 75 V 0.439017 2.666031 76 V 0.475664 2.231471 77 V 0.487801 1.781312 78 V 0.510488 1.838464 79 V 0.526793 2.056540 80 V 0.552665 1.783863 81 V 0.554519 2.188834 82 V 0.574714 2.121137 83 V 0.587361 2.081251 84 V 0.588944 2.472203 85 V 0.598719 2.199456 86 V 0.618692 2.593430 87 V 0.619470 2.504441 88 V 0.627372 2.520718 89 V 0.636700 2.449391 90 V 0.651178 3.014694 91 V 0.656583 2.773115 92 V 0.667642 2.516749 93 V 0.691737 2.292795 94 V 0.697899 2.442794 95 V 0.702082 2.451808 96 V 0.743087 2.406512 97 V 0.753843 2.512110 98 V 0.780805 2.509936 99 V 0.794153 2.696622 100 V 0.805715 2.370453 101 V 0.813153 2.572281 102 V 0.819157 2.596414 103 V 0.830585 2.642363 104 V 0.843622 2.789085 105 V 0.849761 2.491450 106 V 0.858292 2.210947 107 V 0.859655 2.588171 108 V 0.868030 2.523648 109 V 0.890180 2.799147 110 V 0.896417 2.388857 111 V 0.919657 2.541630 112 V 0.923016 2.569900 113 V 0.937657 2.641220 114 V 0.949849 2.557202 115 V 0.963413 2.734671 116 V 0.980897 2.406098 117 V 1.002096 2.934027 118 V 1.006435 2.498822 119 V 1.025105 2.303810 120 V 1.039109 2.569221 121 V 1.047683 2.787599 122 V 1.087831 3.028488 123 V 1.105882 3.070760 124 V 1.133123 2.317154 125 V 1.187582 2.339881 126 V 1.200820 2.493347 127 V 1.245874 2.455293 128 V 1.251348 2.426980 129 V 1.293203 2.583199 130 V 1.344307 2.595809 131 V 1.384628 2.596343 132 V 1.392364 2.619179 133 V 1.411295 2.638239 134 V 1.436044 2.677486 135 V 1.437531 2.598094 136 V 1.459844 2.661956 137 V 1.525768 2.698728 138 V 1.525936 2.816976 139 V 1.589619 2.747840 140 V 1.603172 2.819797 141 V 1.617987 2.847200 142 V 1.652710 3.126797 143 V 1.681742 3.025054 144 V 1.701557 2.942673 145 V 1.710686 3.069837 146 V 1.752494 3.085070 147 V 1.756378 3.174523 148 V 1.777467 2.945968 149 V 1.794680 3.100321 150 V 1.819881 3.193498 151 V 1.828307 3.184067 152 V 1.837354 3.150448 153 V 1.858954 3.310029 154 V 1.890705 3.232479 155 V 1.892792 3.116692 156 V 1.912142 3.216863 157 V 1.927270 3.227731 158 V 1.934311 3.399623 159 V 1.960142 3.235095 160 V 1.985496 3.540704 161 V 2.010182 3.391713 162 V 2.011030 3.592566 163 V 2.039798 3.511916 164 V 2.055619 3.551987 165 V 2.082813 3.459868 166 V 2.099499 3.452320 167 V 2.135841 3.598021 168 V 2.138612 3.752716 169 V 2.177049 3.544550 170 V 2.179306 3.779172 171 V 2.208626 3.639079 172 V 2.233845 3.780696 173 V 2.243221 3.557853 174 V 2.293010 3.635783 175 V 2.298662 3.693319 176 V 2.304521 3.720908 177 V 2.345247 3.845315 178 V 2.402702 3.735615 179 V 2.431437 3.920278 180 V 2.455302 3.943148 181 V 2.481577 3.953691 182 V 2.505235 3.877666 183 V 2.530549 4.025900 184 V 2.530802 3.930542 185 V 2.562640 3.982130 186 V 2.570536 4.280879 187 V 2.598104 4.259572 188 V 2.637322 4.214636 189 V 2.648056 4.160843 190 V 2.655520 4.179946 191 V 2.704449 4.377365 192 V 2.705417 4.260328 193 V 2.714254 4.375230 194 V 2.805712 4.538758 195 V 2.851840 4.443182 196 V 2.871192 4.549732 197 V 2.915223 4.479250 198 V 2.946703 4.535943 199 V 2.965970 5.085465 200 V 3.014445 5.021851 201 V 3.153037 4.798830 202 V 3.194317 5.090647 203 V 3.983148 10.256889 204 V 4.015748 10.102557 205 V 4.055475 10.393036 206 V 4.193375 10.197614 207 V 4.281815 10.411997 208 V 4.320197 10.334469 209 V 4.356683 10.902957 210 V 4.363403 10.445758 211 V 4.529283 10.652253 212 V 4.583778 10.681129 213 V 4.716915 11.124774 214 V 4.725210 11.120220 215 V 4.975394 11.892896 Total kinetic energy from orbitals= 5.702914357489D+02 Exact polarizability: 101.133 -0.006 129.297 -7.974 -0.003 81.910 Approx polarizability: 134.522 -0.026 256.739 -10.093 -0.012 126.331 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 --- -4.1491 -0.0007 -0.0006 -0.0004 3.2178 3.5434 Low frequencies --- 49.3879 66.4988 158.2965 Diagonal vibrational polarizability: 40.3206252 5.5827485 100.0408375 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 -- 49.3877 66.4959 158.2963 Red. masses -- 6.7593 5.0711 5.0500 Frc consts -- 0.0097 0.0132 0.0746 IR Inten -- 11.4251 0.2098 2.0603 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.28 -0.02 0.05 -0.02 0.11 0.00 0.08 2 1 0.24 0.00 0.44 -0.03 0.04 -0.05 0.17 0.00 0.21 3 6 0.16 0.00 0.28 0.02 0.05 0.02 0.11 0.00 0.08 4 1 0.24 0.00 0.44 0.03 0.04 0.05 0.17 0.00 0.21 5 6 0.01 0.00 -0.04 0.04 0.05 0.07 0.06 0.00 -0.02 6 6 0.01 0.00 -0.01 -0.01 0.05 -0.04 -0.01 0.00 -0.15 7 1 0.06 -0.01 0.00 -0.13 0.10 -0.07 -0.01 -0.03 -0.13 8 6 0.01 0.00 -0.01 0.01 0.05 0.04 -0.01 0.00 -0.15 9 1 0.06 0.01 0.00 0.13 0.10 0.07 -0.01 0.03 -0.13 10 6 0.01 0.00 -0.04 -0.04 0.05 -0.07 0.06 0.00 -0.02 11 8 -0.12 -0.01 -0.30 0.11 0.06 0.20 0.15 0.01 0.12 12 8 -0.12 0.01 -0.30 -0.11 0.06 -0.20 0.15 -0.01 0.12 13 6 -0.01 0.00 0.04 -0.03 -0.02 0.16 -0.06 0.00 -0.05 14 6 -0.05 0.00 0.04 -0.03 -0.23 0.09 -0.28 0.00 -0.07 15 6 -0.05 0.00 0.04 0.03 -0.23 -0.09 -0.28 0.00 -0.07 16 6 -0.01 0.00 0.04 0.03 -0.02 -0.16 -0.06 0.00 -0.05 17 1 -0.01 0.00 0.05 -0.05 0.01 0.31 -0.06 0.00 -0.01 18 1 -0.07 0.00 0.04 -0.06 -0.36 0.19 -0.44 0.00 -0.10 19 1 -0.07 0.00 0.04 0.06 -0.36 -0.19 -0.44 0.00 -0.10 20 1 -0.01 0.00 0.05 0.05 0.01 -0.31 -0.06 0.00 -0.01 21 6 0.01 0.00 0.07 0.00 0.08 0.00 0.00 0.00 0.07 22 1 0.04 0.00 0.07 0.00 0.24 0.00 0.14 0.00 0.08 23 1 0.00 0.00 0.10 0.00 0.04 0.00 -0.05 0.00 0.20 4 5 6 A A A Frequencies -- 213.2969 265.0744 358.8714 Red. masses -- 4.7119 4.1785 5.0883 Frc consts -- 0.1263 0.1730 0.3861 IR Inten -- 0.0038 0.2515 7.6356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.13 0.13 0.01 0.27 0.00 0.01 0.00 2 1 -0.10 0.06 -0.23 0.23 0.01 0.49 0.01 -0.02 0.08 3 6 0.06 0.04 0.13 -0.13 0.01 -0.27 0.00 -0.01 0.00 4 1 0.10 0.06 0.23 -0.23 0.01 -0.49 0.01 0.02 0.08 5 6 0.00 -0.03 0.09 -0.06 -0.03 -0.10 0.00 -0.02 -0.05 6 6 0.04 -0.10 0.04 0.03 -0.06 0.00 -0.10 0.03 0.01 7 1 -0.01 -0.15 0.06 0.07 -0.04 -0.01 0.00 0.00 0.02 8 6 -0.04 -0.10 -0.04 -0.03 -0.06 0.00 -0.10 -0.03 0.01 9 1 0.01 -0.15 -0.06 -0.07 -0.04 0.01 0.00 0.00 0.02 10 6 0.00 -0.03 -0.09 0.06 -0.03 0.10 0.00 0.02 -0.05 11 8 -0.20 -0.03 -0.05 -0.07 -0.02 0.10 0.25 -0.03 -0.09 12 8 0.20 -0.03 0.05 0.07 -0.02 -0.10 0.25 0.03 -0.09 13 6 -0.15 0.05 0.04 -0.07 0.03 0.00 -0.16 -0.01 0.07 14 6 -0.12 -0.03 0.02 -0.06 0.01 0.00 0.06 0.00 0.11 15 6 0.12 -0.03 -0.02 0.06 0.01 0.00 0.06 0.00 0.11 16 6 0.15 0.05 -0.04 0.07 0.03 0.00 -0.16 0.01 0.07 17 1 -0.30 0.10 0.10 -0.16 0.06 0.02 -0.19 0.00 0.04 18 1 -0.24 -0.09 0.04 -0.11 -0.01 0.01 0.33 0.01 0.16 19 1 0.24 -0.09 -0.04 0.11 -0.01 -0.01 0.33 -0.01 0.16 20 1 0.30 0.10 -0.10 0.16 0.06 -0.02 -0.19 0.00 0.04 21 6 0.00 0.20 0.00 0.00 0.11 0.00 -0.24 0.00 -0.06 22 1 0.00 0.27 0.00 0.00 0.13 0.00 -0.47 0.00 -0.08 23 1 0.00 0.30 0.00 0.00 0.16 0.00 -0.15 0.00 -0.27 7 8 9 A A A Frequencies -- 405.0802 418.5042 422.6874 Red. masses -- 4.8377 9.5331 3.3309 Frc consts -- 0.4677 0.9838 0.3506 IR Inten -- 0.4036 5.2616 8.9460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.04 -0.26 -0.01 0.12 -0.05 0.01 0.01 2 1 -0.06 0.03 0.09 -0.16 0.18 0.04 -0.19 -0.02 -0.24 3 6 0.04 0.09 -0.04 -0.26 0.01 0.12 -0.05 -0.01 0.01 4 1 0.06 0.03 -0.08 -0.16 -0.18 0.04 -0.19 0.02 -0.24 5 6 0.08 0.09 -0.02 -0.05 0.32 0.03 0.04 -0.03 0.15 6 6 0.08 -0.02 0.06 0.02 0.10 -0.03 0.01 0.01 0.17 7 1 0.15 -0.09 0.09 -0.08 -0.03 0.01 -0.14 0.07 0.14 8 6 -0.08 -0.02 -0.06 0.02 -0.10 -0.03 0.01 -0.01 0.17 9 1 -0.15 -0.09 -0.09 -0.08 0.03 0.01 -0.14 -0.07 0.14 10 6 -0.08 0.09 0.02 -0.05 -0.32 0.03 0.04 0.03 0.15 11 8 0.10 0.09 -0.06 0.13 0.33 -0.09 0.08 -0.05 -0.10 12 8 -0.10 0.09 0.06 0.13 -0.33 -0.09 0.08 0.05 -0.10 13 6 -0.11 -0.12 -0.11 0.03 -0.01 -0.03 0.06 0.00 -0.03 14 6 -0.21 -0.07 -0.10 0.02 0.00 -0.03 -0.10 0.00 -0.06 15 6 0.21 -0.07 0.10 0.02 0.00 -0.03 -0.10 0.00 -0.06 16 6 0.11 -0.12 0.11 0.03 0.01 -0.03 0.06 0.00 -0.03 17 1 -0.05 -0.13 -0.06 -0.02 0.01 -0.04 0.06 0.00 -0.03 18 1 -0.43 -0.01 -0.19 0.02 0.00 -0.03 -0.43 -0.01 -0.12 19 1 0.43 -0.01 0.19 0.02 0.00 -0.03 -0.43 0.01 -0.12 20 1 0.05 -0.13 0.06 -0.02 -0.01 -0.04 0.06 0.00 -0.03 21 6 0.00 -0.13 0.00 0.12 0.00 0.07 0.00 0.00 -0.11 22 1 0.00 -0.26 0.00 0.32 0.00 0.09 -0.16 0.00 -0.12 23 1 0.00 0.05 0.00 0.03 0.00 0.26 0.07 0.00 -0.26 10 11 12 A A A Frequencies -- 487.1072 491.0106 583.9165 Red. masses -- 2.4018 4.6237 3.7171 Frc consts -- 0.3358 0.6568 0.7467 IR Inten -- 4.7789 2.0824 0.0777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.02 0.20 -0.04 -0.03 0.05 0.13 0.04 2 1 -0.10 -0.03 0.00 0.35 0.17 -0.03 0.12 0.20 0.08 3 6 -0.05 -0.01 0.02 -0.20 -0.04 0.03 -0.05 0.13 -0.04 4 1 -0.10 0.03 0.00 -0.35 0.17 0.03 -0.12 0.20 -0.08 5 6 -0.04 -0.08 0.03 -0.15 -0.02 0.14 0.02 0.01 0.09 6 6 -0.08 0.00 0.00 -0.12 0.08 0.15 0.04 -0.14 0.07 7 1 -0.13 0.03 -0.01 -0.25 -0.05 0.18 -0.06 -0.27 0.11 8 6 -0.08 0.00 0.00 0.12 0.08 -0.15 -0.04 -0.14 -0.07 9 1 -0.14 -0.03 -0.01 0.25 -0.05 -0.18 0.06 -0.27 -0.11 10 6 -0.04 0.08 0.03 0.15 -0.02 -0.14 -0.02 0.01 -0.09 11 8 0.06 -0.09 -0.03 0.08 -0.04 -0.07 0.10 0.01 -0.08 12 8 0.06 0.09 -0.03 -0.08 -0.04 0.07 -0.10 0.01 0.08 13 6 -0.03 0.00 -0.06 0.03 0.03 0.01 -0.07 -0.01 -0.02 14 6 0.05 0.00 -0.05 -0.12 -0.02 -0.01 0.18 -0.04 0.02 15 6 0.05 0.00 -0.05 0.12 -0.02 0.01 -0.18 -0.04 -0.02 16 6 -0.03 0.00 -0.06 -0.03 0.03 -0.01 0.07 -0.01 0.02 17 1 -0.05 0.00 -0.08 0.08 0.03 0.10 -0.19 0.02 -0.07 18 1 0.20 0.00 -0.02 -0.25 -0.04 -0.02 0.40 -0.05 0.08 19 1 0.20 0.00 -0.02 0.25 -0.04 0.02 -0.40 -0.05 -0.08 20 1 -0.05 0.00 -0.08 -0.08 0.03 -0.10 0.19 0.02 0.07 21 6 0.12 0.00 0.15 0.00 0.01 0.00 0.00 0.09 0.00 22 1 0.58 0.00 0.19 0.00 0.06 0.00 0.00 0.06 0.00 23 1 -0.07 0.00 0.59 0.00 -0.06 0.00 0.00 0.18 0.00 13 14 15 A A A Frequencies -- 593.9197 658.3503 701.9057 Red. masses -- 2.7127 4.9159 2.7926 Frc consts -- 0.5638 1.2554 0.8106 IR Inten -- 6.0856 0.0378 0.0860 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 -0.04 0.02 0.19 -0.10 0.09 -0.01 -0.09 2 1 -0.09 0.00 -0.48 0.07 0.37 -0.25 0.30 -0.03 0.36 3 6 0.12 0.01 -0.04 -0.02 0.19 0.10 0.09 0.01 -0.09 4 1 -0.09 0.00 -0.48 -0.07 0.37 0.26 0.30 0.03 0.37 5 6 0.12 0.05 0.13 -0.13 -0.07 -0.15 -0.02 0.04 -0.08 6 6 -0.01 0.01 0.00 -0.05 -0.12 -0.17 -0.03 0.05 0.19 7 1 -0.12 -0.02 0.00 0.03 0.04 -0.22 -0.04 0.21 0.13 8 6 -0.01 -0.01 0.00 0.05 -0.12 0.17 -0.03 -0.05 0.19 9 1 -0.12 0.02 0.00 -0.03 0.04 0.22 -0.04 -0.21 0.13 10 6 0.12 -0.05 0.13 0.13 -0.07 0.15 -0.01 -0.04 -0.08 11 8 -0.05 0.06 -0.02 0.11 -0.08 0.00 0.00 0.05 0.02 12 8 -0.05 -0.06 -0.02 -0.11 -0.07 0.00 0.00 -0.05 0.02 13 6 -0.11 -0.01 -0.04 0.00 -0.03 0.05 -0.05 0.03 -0.03 14 6 -0.02 0.00 -0.01 -0.08 0.09 0.02 0.03 0.00 -0.08 15 6 -0.02 0.00 -0.01 0.08 0.09 -0.02 0.03 0.00 -0.08 16 6 -0.11 0.01 -0.04 0.00 -0.03 -0.05 -0.05 -0.03 -0.03 17 1 -0.13 0.00 -0.04 -0.10 -0.02 -0.06 -0.09 0.03 -0.11 18 1 0.34 0.02 0.05 -0.19 0.09 0.00 -0.20 -0.05 -0.09 19 1 0.34 -0.02 0.05 0.19 0.09 0.00 -0.20 0.05 -0.09 20 1 -0.13 0.00 -0.04 0.10 -0.02 0.06 -0.09 -0.03 -0.11 21 6 -0.06 0.00 0.05 0.00 0.00 0.00 -0.05 0.00 0.04 22 1 0.08 0.00 0.05 0.00 0.13 0.00 0.17 0.00 0.06 23 1 -0.13 0.00 0.19 0.00 -0.07 0.00 -0.15 0.00 0.25 16 17 18 A A A Frequencies -- 725.1304 753.2801 776.9973 Red. masses -- 4.4585 1.6465 5.4798 Frc consts -- 1.3812 0.5504 1.9492 IR Inten -- 0.0774 36.5147 0.2201 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 -0.11 0.03 0.00 0.01 -0.08 0.21 0.06 2 1 0.05 0.02 -0.24 -0.09 -0.01 -0.21 -0.02 0.30 0.06 3 6 -0.05 -0.06 0.12 0.03 0.00 0.01 0.08 0.21 -0.06 4 1 -0.05 0.02 0.24 -0.09 0.01 -0.21 0.02 0.30 -0.05 5 6 -0.14 0.01 -0.14 0.01 0.00 0.01 0.08 -0.15 0.01 6 6 0.00 0.08 0.00 -0.06 0.01 -0.06 0.06 0.15 0.08 7 1 0.22 0.14 0.00 -0.01 -0.06 -0.03 0.27 0.15 0.10 8 6 0.00 0.08 0.00 -0.06 -0.01 -0.06 -0.06 0.15 -0.08 9 1 -0.22 0.14 0.00 -0.01 0.06 -0.03 -0.27 0.15 -0.10 10 6 0.14 0.01 0.14 0.01 0.00 0.01 -0.08 -0.15 -0.01 11 8 0.01 0.02 0.04 0.00 0.00 0.00 -0.01 -0.19 0.00 12 8 -0.01 0.02 -0.04 0.00 0.00 0.00 0.01 -0.19 0.00 13 6 -0.08 0.00 -0.16 0.00 0.01 0.02 0.09 0.11 -0.06 14 6 0.08 -0.14 -0.13 0.12 0.01 0.01 0.00 -0.10 -0.06 15 6 -0.08 -0.14 0.13 0.12 -0.01 0.01 0.00 -0.10 0.06 16 6 0.08 0.00 0.16 0.00 -0.01 0.02 -0.09 0.11 0.06 17 1 -0.14 0.04 -0.01 0.03 -0.01 -0.08 0.23 0.10 0.13 18 1 0.20 -0.03 -0.20 -0.62 -0.08 -0.08 -0.01 -0.10 -0.07 19 1 -0.19 -0.03 0.20 -0.62 0.08 -0.08 0.01 -0.10 0.07 20 1 0.14 0.04 0.01 0.03 0.01 -0.08 -0.23 0.10 -0.13 21 6 0.00 0.15 0.00 -0.08 0.00 0.07 0.00 0.01 0.00 22 1 0.00 -0.12 0.00 -0.05 0.00 0.08 0.00 -0.18 0.00 23 1 0.00 0.47 0.00 -0.09 0.00 0.10 0.00 -0.05 0.00 19 20 21 A A A Frequencies -- 790.2146 850.9535 867.3980 Red. masses -- 4.9392 3.2436 2.7984 Frc consts -- 1.8172 1.3838 1.2405 IR Inten -- 0.3044 0.3518 5.1715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.05 0.05 0.02 0.01 0.03 -0.01 -0.04 2 1 -0.07 0.07 0.02 0.14 0.13 0.04 0.05 0.06 -0.09 3 6 -0.09 -0.01 0.05 -0.05 0.02 -0.01 -0.03 -0.01 0.04 4 1 -0.07 -0.07 0.02 -0.14 0.13 -0.04 -0.05 0.06 0.09 5 6 0.01 -0.02 0.00 0.05 -0.04 0.10 -0.04 -0.01 -0.06 6 6 0.19 -0.12 0.01 0.00 0.14 -0.10 0.07 0.05 0.07 7 1 0.18 -0.08 -0.01 -0.24 0.36 -0.19 0.22 0.04 0.09 8 6 0.19 0.12 0.01 0.00 0.14 0.10 -0.07 0.05 -0.07 9 1 0.18 0.08 -0.01 0.24 0.36 0.19 -0.22 0.04 -0.09 10 6 0.01 0.02 0.00 -0.05 -0.04 -0.10 0.04 -0.01 0.06 11 8 0.01 -0.02 0.00 -0.03 -0.05 -0.01 0.00 -0.01 0.01 12 8 0.01 0.02 0.00 0.03 -0.05 0.01 0.00 -0.01 -0.01 13 6 -0.01 0.19 0.01 -0.18 -0.11 0.03 -0.11 0.05 -0.03 14 6 0.01 0.00 -0.16 0.04 0.05 -0.02 0.01 0.03 0.18 15 6 0.01 0.00 -0.16 -0.04 0.05 0.02 -0.01 0.03 -0.18 16 6 -0.01 -0.19 0.01 0.18 -0.11 -0.03 0.11 0.05 0.03 17 1 0.31 0.09 -0.02 -0.11 -0.14 -0.02 -0.02 0.00 -0.19 18 1 0.20 -0.17 0.01 0.10 0.16 -0.10 0.00 -0.26 0.42 19 1 0.20 0.17 0.01 -0.10 0.16 0.10 0.00 -0.26 -0.42 20 1 0.31 -0.09 -0.02 0.11 -0.14 0.02 0.02 0.00 0.19 21 6 -0.28 0.00 0.17 0.00 -0.07 0.00 0.00 -0.15 0.00 22 1 -0.25 0.00 0.17 0.00 -0.10 0.00 0.00 -0.37 0.00 23 1 -0.28 0.00 0.16 0.00 0.34 0.00 0.00 -0.07 0.00 22 23 24 A A A Frequencies -- 885.9951 904.6074 929.7992 Red. masses -- 1.9638 3.0404 2.1956 Frc consts -- 0.9082 1.4659 1.1184 IR Inten -- 23.8164 4.5580 4.7876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.10 -0.08 0.01 0.02 0.01 0.00 0.04 2 1 0.26 -0.01 0.52 0.01 0.10 0.11 -0.09 0.02 -0.19 3 6 -0.04 0.00 -0.10 -0.08 -0.01 0.02 0.01 0.00 0.04 4 1 0.26 0.01 0.52 0.01 -0.10 0.11 -0.09 -0.02 -0.19 5 6 0.05 0.00 0.12 0.06 -0.02 0.01 -0.02 0.00 -0.07 6 6 -0.02 -0.03 -0.05 0.17 -0.01 0.01 0.01 0.01 0.04 7 1 -0.19 -0.12 -0.03 0.30 -0.04 0.03 0.02 0.11 0.00 8 6 -0.02 0.03 -0.05 0.17 0.01 0.01 0.01 -0.01 0.04 9 1 -0.19 0.12 -0.03 0.30 0.04 0.03 0.02 -0.11 0.00 10 6 0.05 0.00 0.12 0.06 0.02 0.01 -0.02 0.00 -0.07 11 8 -0.01 0.00 -0.03 -0.02 -0.03 0.00 0.01 0.00 0.01 12 8 -0.01 0.00 -0.03 -0.02 0.03 0.00 0.01 0.00 0.01 13 6 0.03 -0.03 -0.04 -0.16 -0.08 -0.07 0.06 -0.13 -0.08 14 6 0.00 0.01 0.05 0.04 0.00 0.07 -0.03 0.01 0.06 15 6 0.00 -0.01 0.05 0.04 0.00 0.07 -0.03 -0.01 0.06 16 6 0.03 0.03 -0.04 -0.16 0.08 -0.07 0.06 0.13 -0.08 17 1 0.19 -0.09 -0.09 -0.32 -0.03 -0.08 0.39 -0.26 -0.27 18 1 -0.02 0.04 0.02 -0.29 0.07 -0.05 0.09 0.19 -0.06 19 1 -0.02 -0.04 0.02 -0.29 -0.07 -0.05 0.09 -0.19 -0.06 20 1 0.19 0.09 -0.09 -0.32 0.03 -0.08 0.39 0.26 -0.27 21 6 -0.06 0.00 0.04 0.01 0.00 -0.11 -0.14 0.00 0.04 22 1 -0.08 0.00 0.04 0.33 0.00 -0.09 0.03 0.00 0.05 23 1 -0.05 0.00 0.02 -0.14 0.00 0.22 -0.22 0.00 0.21 25 26 27 A A A Frequencies -- 943.1557 954.5117 960.5966 Red. masses -- 1.8673 1.7952 3.1617 Frc consts -- 0.9786 0.9636 1.7189 IR Inten -- 3.7920 0.0527 2.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.00 -0.04 0.01 0.01 0.03 -0.01 0.01 2 1 0.08 0.03 0.01 -0.07 -0.03 0.00 -0.03 -0.03 -0.08 3 6 -0.05 -0.01 0.00 0.04 0.01 -0.01 0.03 0.01 0.01 4 1 -0.08 0.03 -0.01 0.07 -0.03 0.00 -0.03 0.03 -0.08 5 6 0.03 0.01 0.06 -0.02 -0.01 -0.03 -0.03 0.01 -0.02 6 6 0.00 -0.03 -0.11 -0.02 0.03 0.08 0.00 -0.07 0.01 7 1 0.01 0.01 -0.12 -0.02 0.00 0.09 -0.27 0.09 -0.07 8 6 0.00 -0.03 0.11 0.02 0.03 -0.08 0.00 0.07 0.01 9 1 -0.01 0.01 0.12 0.02 0.00 -0.09 -0.27 -0.09 -0.07 10 6 -0.03 0.01 -0.06 0.02 -0.01 0.03 -0.03 -0.01 -0.02 11 8 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.02 0.00 12 8 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.02 0.00 13 6 0.02 0.08 -0.06 0.00 -0.10 0.00 0.01 0.19 -0.12 14 6 0.08 -0.04 0.00 0.10 0.03 0.05 -0.03 0.02 0.18 15 6 -0.08 -0.04 0.00 -0.10 0.03 -0.05 -0.03 -0.02 0.18 16 6 -0.02 0.08 0.06 0.00 -0.10 0.00 0.01 -0.20 -0.12 17 1 -0.11 0.12 -0.09 0.19 -0.17 -0.08 0.11 0.16 -0.23 18 1 -0.57 -0.14 -0.05 -0.53 -0.01 -0.05 -0.07 -0.17 0.34 19 1 0.57 -0.14 0.05 0.53 -0.01 0.05 -0.07 0.17 0.34 20 1 0.11 0.12 0.09 -0.19 -0.17 0.08 0.11 -0.16 -0.23 21 6 0.00 -0.02 0.00 0.00 0.08 0.00 0.02 0.00 -0.10 22 1 0.00 -0.33 0.00 0.00 0.35 0.00 0.33 0.00 -0.09 23 1 0.00 -0.05 0.00 0.00 0.26 0.00 -0.07 0.00 0.12 28 29 30 A A A Frequencies -- 982.3335 996.8882 1015.3683 Red. masses -- 2.6589 1.7919 1.7694 Frc consts -- 1.5117 1.0492 1.0748 IR Inten -- 7.5260 0.0085 3.8669 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 -0.05 -0.04 0.01 0.00 0.04 -0.01 -0.01 2 1 0.21 0.15 -0.12 -0.09 -0.05 -0.01 -0.01 -0.09 -0.01 3 6 -0.12 -0.03 0.05 0.04 0.01 0.00 0.04 0.01 -0.01 4 1 -0.21 0.15 0.12 0.09 -0.05 0.01 -0.01 0.09 -0.01 5 6 0.03 0.00 0.00 -0.03 0.00 -0.05 -0.05 0.02 0.01 6 6 0.20 -0.01 0.01 -0.03 0.00 0.08 -0.03 -0.13 0.01 7 1 0.38 0.04 0.01 -0.14 0.00 0.07 0.02 -0.32 0.09 8 6 -0.20 -0.01 -0.01 0.03 0.00 -0.07 -0.03 0.13 0.01 9 1 -0.38 0.04 -0.01 0.14 0.00 -0.07 0.02 0.32 0.09 10 6 -0.03 0.00 0.00 0.03 0.00 0.05 -0.05 -0.02 0.01 11 8 -0.01 0.02 0.00 0.01 0.00 0.01 0.02 0.03 -0.01 12 8 0.01 0.02 0.00 -0.01 0.00 -0.01 0.02 -0.03 -0.01 13 6 0.03 -0.03 0.09 -0.07 0.04 0.08 0.00 -0.02 0.05 14 6 0.03 0.02 -0.04 0.07 0.01 -0.05 0.00 -0.01 -0.02 15 6 -0.03 0.02 0.04 -0.07 0.01 0.05 0.00 0.01 -0.02 16 6 -0.03 -0.03 -0.09 0.07 0.04 -0.08 0.00 0.02 0.05 17 1 0.14 -0.04 0.23 -0.34 0.15 0.31 0.16 -0.03 0.33 18 1 -0.09 0.14 -0.16 -0.16 0.12 -0.19 -0.02 0.12 -0.13 19 1 0.09 0.14 0.16 0.16 0.12 0.19 -0.02 -0.12 -0.13 20 1 -0.14 -0.04 -0.23 0.34 0.16 -0.31 0.16 0.03 0.33 21 6 0.00 -0.01 0.00 0.00 -0.09 0.00 -0.03 0.00 -0.13 22 1 0.00 0.29 0.00 0.00 -0.23 0.00 0.44 0.00 -0.09 23 1 0.00 -0.24 0.00 0.00 -0.43 0.00 -0.23 0.00 0.33 31 32 33 A A A Frequencies -- 1043.4905 1083.5413 1122.4455 Red. masses -- 1.2912 2.2593 1.1678 Frc consts -- 0.8284 1.5628 0.8669 IR Inten -- 0.0481 47.6592 0.8234 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.10 -0.05 0.03 0.01 -0.01 0.01 0.01 2 1 -0.31 0.00 -0.62 0.11 0.27 0.00 0.05 0.14 -0.04 3 6 -0.05 0.00 -0.10 -0.05 -0.03 0.01 -0.01 -0.01 0.01 4 1 0.31 0.00 0.62 0.11 -0.27 0.00 0.05 -0.14 -0.04 5 6 0.00 0.00 0.01 0.10 -0.01 -0.01 0.02 0.00 -0.02 6 6 0.00 0.00 0.00 -0.04 0.11 -0.03 0.00 -0.03 0.01 7 1 -0.01 0.00 0.00 0.06 0.29 -0.09 -0.21 0.14 -0.08 8 6 0.00 0.00 0.00 -0.04 -0.11 -0.03 0.00 0.03 0.01 9 1 0.01 0.00 0.00 0.06 -0.29 -0.09 -0.21 -0.14 -0.08 10 6 0.00 0.00 -0.01 0.10 0.01 -0.01 0.02 0.00 -0.02 11 8 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.07 0.04 0.07 -0.02 0.04 -0.02 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.03 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 0.03 16 6 0.00 0.00 0.00 0.07 -0.04 0.07 -0.02 -0.04 -0.02 17 1 0.00 0.00 0.00 0.01 0.08 0.18 -0.02 0.08 0.17 18 1 0.00 0.00 0.00 0.04 0.01 0.00 -0.01 0.49 -0.33 19 1 0.00 0.00 0.00 0.04 -0.01 0.00 -0.01 -0.49 -0.33 20 1 0.00 0.00 0.00 0.01 -0.08 0.18 -0.02 -0.08 0.17 21 6 0.00 0.00 0.00 -0.11 0.00 -0.13 0.01 0.00 0.04 22 1 0.00 -0.01 0.00 0.44 0.00 -0.08 -0.11 0.00 0.03 23 1 0.00 0.01 0.00 -0.33 0.00 0.37 0.07 0.00 -0.09 34 35 36 A A A Frequencies -- 1134.1893 1151.6223 1165.4318 Red. masses -- 1.5032 1.0954 1.1749 Frc consts -- 1.1393 0.8559 0.9402 IR Inten -- 20.0698 0.2417 15.7427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.24 0.53 -0.13 0.02 0.03 0.00 -0.08 -0.16 0.04 3 6 -0.03 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.24 -0.53 -0.13 -0.02 0.03 0.00 -0.08 0.16 0.04 5 6 0.06 0.00 -0.05 0.02 0.00 0.00 -0.01 0.00 0.00 6 6 -0.04 -0.08 0.03 0.00 0.03 0.01 0.04 0.00 -0.01 7 1 -0.13 -0.07 0.02 0.01 0.10 -0.02 -0.27 0.38 -0.17 8 6 -0.04 0.08 0.03 0.00 0.03 -0.01 0.04 0.00 -0.01 9 1 -0.13 0.07 0.02 -0.01 0.10 0.02 -0.27 -0.38 -0.17 10 6 0.06 0.00 -0.05 -0.02 0.00 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 -0.04 -0.01 0.01 -0.03 -0.04 -0.04 -0.04 0.00 14 6 0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.02 -0.03 -0.01 15 6 0.01 0.02 -0.02 0.00 -0.01 0.01 0.02 0.03 -0.01 16 6 -0.03 0.04 -0.01 -0.01 -0.03 0.04 -0.04 0.04 0.00 17 1 0.10 -0.07 0.04 -0.30 0.03 -0.28 0.21 -0.07 0.34 18 1 -0.03 -0.23 0.14 0.01 -0.07 0.04 -0.06 -0.19 0.09 19 1 -0.03 0.23 0.14 -0.01 -0.07 -0.04 -0.06 0.19 0.09 20 1 0.10 0.07 0.04 0.30 0.03 0.28 0.21 0.07 0.34 21 6 0.05 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.01 22 1 -0.07 0.00 0.01 0.00 0.51 0.00 -0.02 0.00 -0.01 23 1 0.08 0.00 -0.07 0.00 -0.59 0.00 0.01 0.00 -0.01 37 38 39 A A A Frequencies -- 1196.7973 1218.0965 1246.7022 Red. masses -- 1.8606 1.4038 2.2556 Frc consts -- 1.5702 1.2272 2.0655 IR Inten -- 1.3372 0.0175 10.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.05 -0.03 -0.03 2 1 -0.03 -0.03 0.01 0.02 0.03 -0.03 0.26 0.35 -0.14 3 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.05 -0.03 0.03 4 1 0.03 -0.03 -0.01 -0.02 0.03 0.03 -0.26 0.35 0.14 5 6 -0.02 0.00 0.00 0.00 0.00 -0.04 0.18 -0.02 -0.12 6 6 -0.04 -0.01 -0.03 0.08 -0.04 0.05 -0.07 0.02 0.01 7 1 0.07 -0.17 0.03 -0.53 0.26 -0.11 -0.25 -0.38 0.14 8 6 0.04 -0.01 0.03 -0.08 -0.04 -0.05 0.07 0.02 -0.01 9 1 -0.07 -0.17 -0.03 0.53 0.26 0.11 0.25 -0.38 -0.14 10 6 0.02 0.00 0.00 0.00 0.00 0.04 -0.18 -0.02 0.12 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 13 6 -0.12 0.10 0.02 0.02 0.04 0.03 -0.01 0.00 -0.01 14 6 0.03 -0.02 -0.06 -0.01 -0.02 -0.04 0.00 0.00 0.00 15 6 -0.03 -0.02 0.06 0.01 -0.02 0.04 0.00 0.00 0.00 16 6 0.12 0.10 -0.02 -0.02 0.04 -0.03 0.01 0.00 0.01 17 1 0.47 -0.10 -0.13 0.09 -0.02 -0.31 0.03 -0.01 0.04 18 1 0.00 -0.08 -0.03 -0.02 -0.07 0.00 0.00 0.00 0.00 19 1 0.00 -0.08 0.03 0.02 -0.07 0.00 0.00 0.00 0.00 20 1 -0.47 -0.10 0.13 -0.09 -0.02 0.31 -0.03 -0.01 -0.04 21 6 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 22 1 0.00 0.56 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 23 1 0.00 -0.16 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 40 41 42 A A A Frequencies -- 1277.1230 1293.9998 1298.9800 Red. masses -- 1.3943 1.4001 2.8359 Frc consts -- 1.3399 1.3813 2.8194 IR Inten -- 0.3263 0.3918 105.8672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 -0.03 0.03 2 1 -0.04 -0.04 0.00 0.01 0.02 -0.01 -0.32 -0.49 0.16 3 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.03 0.03 4 1 -0.04 0.04 0.00 -0.01 0.02 0.01 -0.32 0.49 0.16 5 6 0.00 0.00 -0.04 0.01 0.00 0.00 0.20 -0.02 -0.09 6 6 0.04 -0.01 0.01 -0.01 0.02 0.00 -0.09 -0.11 0.03 7 1 -0.38 -0.19 0.04 0.09 -0.12 0.06 0.07 0.10 -0.03 8 6 0.04 0.01 0.01 0.01 0.02 0.00 -0.09 0.11 0.03 9 1 -0.38 0.19 0.04 -0.09 -0.12 -0.06 0.07 -0.10 -0.03 10 6 0.00 0.00 -0.04 -0.01 0.00 0.00 0.20 0.02 -0.09 11 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.04 0.01 12 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 -0.04 0.01 13 6 0.09 -0.04 -0.03 0.05 0.01 0.03 0.01 -0.01 0.03 14 6 0.00 -0.02 0.01 0.01 0.01 -0.04 0.00 0.01 -0.01 15 6 0.00 0.02 0.01 -0.01 0.01 0.04 0.00 -0.01 -0.01 16 6 0.09 0.04 -0.03 -0.05 0.01 -0.03 0.01 0.01 0.03 17 1 -0.47 0.15 0.15 -0.33 0.12 -0.03 -0.06 -0.01 -0.17 18 1 0.01 -0.09 0.05 -0.02 -0.13 0.07 0.01 0.01 -0.01 19 1 0.01 0.09 0.05 0.02 -0.13 -0.07 0.01 -0.01 -0.01 20 1 -0.47 -0.15 0.15 0.33 0.12 0.03 -0.06 0.01 -0.17 21 6 -0.08 0.00 0.03 0.00 -0.15 0.00 0.02 0.00 0.00 22 1 -0.07 0.00 0.04 0.00 0.42 0.00 0.01 0.00 0.00 23 1 -0.12 0.00 0.11 0.00 0.67 0.00 0.03 0.00 -0.02 43 44 45 A A A Frequencies -- 1306.2765 1325.6186 1339.9124 Red. masses -- 1.2945 1.5569 1.6571 Frc consts -- 1.3014 1.6120 1.7528 IR Inten -- 0.1467 11.0294 6.8350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 2 1 0.01 0.01 0.00 0.07 0.07 -0.02 0.05 0.07 -0.02 3 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 4 1 -0.01 0.01 0.00 0.07 -0.07 -0.02 0.05 -0.07 -0.02 5 6 0.00 0.00 0.00 -0.04 0.01 0.05 -0.04 0.01 0.02 6 6 0.01 -0.03 0.00 -0.04 -0.10 0.00 0.04 -0.07 -0.02 7 1 -0.17 0.15 -0.08 0.43 0.39 -0.14 -0.26 0.25 -0.16 8 6 -0.01 -0.03 0.00 -0.04 0.10 0.00 0.04 0.07 -0.02 9 1 0.17 0.15 0.08 0.43 -0.39 -0.14 -0.26 -0.25 -0.16 10 6 0.00 0.00 0.00 -0.04 -0.01 0.05 -0.04 -0.01 0.02 11 8 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 13 6 0.00 -0.02 -0.08 0.06 -0.03 -0.05 0.01 -0.03 0.13 14 6 0.01 0.06 -0.04 0.00 -0.01 0.01 0.00 0.02 -0.03 15 6 -0.01 0.06 0.04 0.00 0.01 0.01 0.00 -0.02 -0.03 16 6 0.00 -0.02 0.08 0.06 0.03 -0.05 0.01 0.03 0.13 17 1 0.08 0.04 0.48 -0.27 0.10 0.13 -0.18 -0.07 -0.50 18 1 -0.02 -0.32 0.26 0.00 -0.04 0.04 0.02 0.02 -0.03 19 1 0.02 -0.32 -0.26 0.00 0.04 0.04 0.02 -0.02 -0.03 20 1 -0.08 0.04 -0.48 -0.27 -0.10 0.13 -0.18 0.07 -0.50 21 6 0.00 -0.01 0.00 -0.03 0.00 0.04 0.00 0.00 -0.05 22 1 0.00 0.21 0.00 -0.06 0.00 0.04 0.09 0.00 -0.04 23 1 0.00 -0.07 0.00 -0.01 0.00 -0.01 -0.05 0.00 0.09 46 47 48 A A A Frequencies -- 1364.5270 1380.7412 1408.0507 Red. masses -- 1.6495 1.7566 1.9127 Frc consts -- 1.8096 1.9731 2.2343 IR Inten -- 1.0438 6.4448 8.5061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.14 -0.09 0.07 2 1 0.10 0.16 -0.04 -0.01 -0.02 0.01 0.24 0.62 -0.12 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.14 -0.09 -0.07 4 1 -0.10 0.16 0.04 0.01 -0.02 -0.01 -0.24 0.62 0.12 5 6 0.06 -0.01 0.00 0.00 0.00 0.01 -0.07 0.00 0.04 6 6 -0.10 -0.08 0.07 -0.02 0.02 0.00 0.03 0.01 -0.02 7 1 0.32 0.55 -0.13 0.20 -0.07 0.05 0.01 -0.05 0.00 8 6 0.10 -0.08 -0.07 0.02 0.02 0.00 -0.03 0.01 0.02 9 1 -0.32 0.55 0.13 -0.20 -0.07 -0.05 -0.01 -0.05 0.00 10 6 -0.06 -0.01 0.00 0.00 0.00 -0.01 0.07 0.00 -0.04 11 8 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 12 8 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 13 6 -0.01 0.02 0.02 0.00 -0.04 0.10 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.01 0.05 -0.13 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 -0.01 0.05 0.13 0.00 0.00 0.00 16 6 0.01 0.02 -0.02 0.00 -0.04 -0.10 0.00 0.00 0.00 17 1 0.04 0.00 -0.02 -0.01 -0.09 -0.23 0.01 -0.01 -0.01 18 1 0.00 0.04 -0.03 -0.02 -0.44 0.25 0.00 -0.02 0.01 19 1 0.00 0.04 0.03 0.02 -0.44 -0.25 0.00 -0.02 -0.01 20 1 -0.04 0.00 0.02 0.01 -0.09 0.23 -0.01 -0.01 0.01 21 6 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.43 0.00 0.00 -0.02 0.00 23 1 0.00 0.11 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 49 50 51 A A A Frequencies -- 1524.5647 1654.3275 1678.4831 Red. masses -- 1.1108 5.6046 7.5525 Frc consts -- 1.5211 9.0373 12.5365 IR Inten -- 1.7404 0.5779 13.0646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 0.53 -0.03 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.15 0.19 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.06 -0.53 -0.03 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 0.15 0.19 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 6 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 7 1 0.03 0.01 0.00 -0.02 -0.01 0.00 0.02 0.02 -0.01 8 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.00 9 1 0.03 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.02 -0.01 10 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 0.00 13 6 0.00 0.01 0.00 0.00 -0.06 -0.01 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.45 -0.05 0.00 0.01 0.00 15 6 0.00 -0.01 0.00 0.00 -0.45 -0.05 0.00 -0.01 0.00 16 6 0.00 -0.01 0.00 0.00 0.06 -0.01 0.00 0.00 0.00 17 1 0.02 0.01 0.01 -0.03 -0.01 0.27 -0.01 0.00 0.00 18 1 0.00 0.01 0.01 -0.06 -0.07 0.44 0.00 0.00 0.01 19 1 0.00 -0.01 0.01 -0.06 0.07 0.44 0.00 0.00 0.01 20 1 0.02 -0.01 0.01 -0.03 0.01 0.27 -0.01 0.00 0.00 21 6 0.08 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 22 1 -0.71 0.00 -0.09 0.11 0.00 0.00 0.00 0.00 0.00 23 1 -0.24 0.00 0.65 0.01 0.00 -0.08 0.00 0.00 0.01 52 53 54 A A A Frequencies -- 1765.9812 1767.4564 3054.0922 Red. masses -- 11.7280 11.4352 1.0846 Frc consts -- 21.5500 21.0471 5.9608 IR Inten -- 326.3329 5.5077 7.3167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.01 0.10 0.00 0.00 0.00 0.00 2 1 0.11 0.18 -0.06 -0.13 -0.19 0.06 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.01 -0.10 0.00 0.00 0.00 0.00 4 1 -0.11 0.18 0.06 -0.13 0.19 0.06 0.00 0.00 0.00 5 6 0.03 0.55 -0.03 0.04 0.54 -0.03 0.00 0.00 0.00 6 6 0.00 -0.05 0.01 -0.02 -0.04 0.01 0.00 0.02 0.06 7 1 0.05 0.08 -0.03 0.07 0.08 -0.02 0.05 -0.24 -0.66 8 6 0.00 -0.05 -0.01 -0.02 0.04 0.01 0.00 0.02 -0.06 9 1 -0.05 0.08 0.03 0.07 -0.08 -0.02 -0.05 -0.24 0.66 10 6 -0.04 0.55 0.03 0.04 -0.54 -0.03 0.00 0.00 0.00 11 8 -0.01 -0.36 0.02 -0.01 -0.35 0.02 0.00 0.00 0.00 12 8 0.01 -0.36 -0.02 -0.02 0.35 0.02 0.00 0.00 0.00 13 6 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 -0.02 0.02 0.00 0.02 -0.02 0.02 0.01 0.02 0.00 18 1 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 19 1 0.01 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 20 1 0.02 0.02 0.00 0.02 0.02 0.02 -0.01 0.02 0.00 21 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.04 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.7519 3070.3478 3125.6681 Red. masses -- 1.0669 1.0788 1.1040 Frc consts -- 5.8930 5.9917 6.3549 IR Inten -- 21.7008 32.1941 25.9883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.03 0.00 -0.02 -0.05 0.00 0.00 0.00 7 1 0.03 -0.11 -0.30 -0.05 0.21 0.58 0.00 -0.01 -0.02 8 6 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 0.00 0.00 9 1 0.03 0.11 -0.30 -0.05 -0.21 0.58 0.00 0.01 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.02 0.00 0.02 0.06 -0.01 0.01 0.04 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 0.00 0.02 -0.06 -0.01 0.01 -0.04 -0.01 21 6 0.04 0.00 -0.05 0.02 0.00 -0.02 0.06 0.00 0.07 22 1 -0.05 0.00 0.79 -0.02 0.00 0.40 0.04 0.00 -0.45 23 1 -0.36 0.00 -0.18 -0.21 0.00 -0.10 -0.81 0.00 -0.36 58 59 60 A A A Frequencies -- 3150.2581 3152.0435 3187.5407 Red. masses -- 1.0876 1.0905 1.0868 Frc consts -- 6.3594 6.3833 6.5059 IR Inten -- 27.6296 9.7950 2.1547 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 0.05 -0.03 -0.02 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.54 0.37 0.27 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.54 0.37 -0.27 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.02 0.00 -0.01 -0.04 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.06 0.01 -0.02 -0.06 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.06 -0.01 -0.02 0.06 0.01 0.00 0.00 0.00 17 1 0.20 0.67 -0.10 0.20 0.66 -0.10 0.00 0.00 0.00 18 1 0.01 -0.03 -0.04 0.01 -0.03 -0.03 0.00 0.00 0.00 19 1 -0.01 -0.03 0.04 0.01 0.03 -0.03 0.00 0.00 0.00 20 1 -0.20 0.67 0.10 0.20 -0.66 -0.10 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.09 0.00 0.04 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3205.7215 3213.7449 3236.6112 Red. masses -- 1.0976 1.0864 1.1054 Frc consts -- 6.6459 6.6110 6.8228 IR Inten -- 10.1056 3.5748 10.9041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.54 -0.37 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.54 0.37 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.04 -0.05 0.01 -0.05 -0.05 15 6 0.00 0.00 0.00 -0.01 -0.04 0.05 0.01 0.05 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.05 -0.01 0.01 0.04 -0.01 18 1 0.00 0.00 0.00 -0.11 0.43 0.55 -0.11 0.43 0.54 19 1 0.00 0.00 0.00 0.11 0.43 -0.55 -0.11 -0.43 0.54 20 1 0.00 0.00 0.00 -0.01 0.05 0.01 0.01 -0.04 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1656.400971716.747162724.84060 X 0.99980 0.00030 -0.01998 Y -0.00030 1.00000 0.00000 Z 0.01998 0.00001 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05229 0.05045 0.03179 Rotational constants (GHZ): 1.08956 1.05126 0.66233 Zero-point vibrational energy 486983.4 (Joules/Mol) 116.39183 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.06 95.67 227.75 306.89 381.38 (Kelvin) 516.34 582.82 602.13 608.15 700.84 706.45 840.12 854.52 947.22 1009.88 1043.30 1083.80 1117.92 1136.94 1224.33 1247.99 1274.75 1301.53 1337.77 1356.99 1373.33 1382.08 1413.36 1434.30 1460.89 1501.35 1558.97 1614.95 1631.84 1656.93 1676.79 1721.92 1752.57 1793.72 1837.49 1861.77 1868.94 1879.44 1907.27 1927.83 1963.25 1986.58 2025.87 2193.51 2380.21 2414.96 2540.85 2542.97 4394.15 4405.17 4417.54 4497.13 4532.51 4535.08 4586.15 4612.31 4623.86 4656.76 Zero-point correction= 0.185482 (Hartree/Particle) Thermal correction to Energy= 0.195043 Thermal correction to Enthalpy= 0.195987 Thermal correction to Gibbs Free Energy= 0.149910 Sum of electronic and zero-point Energies= -575.391482 Sum of electronic and thermal Energies= -575.381921 Sum of electronic and thermal Enthalpies= -575.380977 Sum of electronic and thermal Free Energies= -575.427054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.391 39.116 96.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.428 Vibrational 120.614 33.155 25.179 Vibration 1 0.595 1.978 4.842 Vibration 2 0.598 1.970 4.254 Vibration 3 0.621 1.893 2.570 Vibration 4 0.644 1.821 2.015 Vibration 5 0.671 1.737 1.628 Vibration 6 0.734 1.557 1.127 Vibration 7 0.770 1.459 0.944 Vibration 8 0.781 1.430 0.897 Vibration 9 0.785 1.421 0.883 Vibration 10 0.843 1.279 0.691 Vibration 11 0.847 1.270 0.681 Vibration 12 0.941 1.066 0.478 Vibration 13 0.952 1.045 0.460 Q Log10(Q) Ln(Q) Total Bot 0.111278D-68 -68.953592 -158.771512 Total V=0 0.230204D+17 16.362113 37.675158 Vib (Bot) 0.123715D-82 -82.907579 -190.901754 Vib (Bot) 1 0.418597D+01 0.621796 1.431738 Vib (Bot) 2 0.310302D+01 0.491785 1.132377 Vib (Bot) 3 0.127780D+01 0.106463 0.245139 Vib (Bot) 4 0.929934D+00 -0.031548 -0.072641 Vib (Bot) 5 0.730901D+00 -0.136141 -0.313477 Vib (Bot) 6 0.511125D+00 -0.291473 -0.671141 Vib (Bot) 7 0.438360D+00 -0.358169 -0.824714 Vib (Bot) 8 0.420043D+00 -0.376706 -0.867397 Vib (Bot) 9 0.414557D+00 -0.382415 -0.880544 Vib (Bot) 10 0.341247D+00 -0.466931 -1.075148 Vib (Bot) 11 0.337385D+00 -0.471874 -1.086530 Vib (Bot) 12 0.259941D+00 -0.585125 -1.347299 Vib (Bot) 13 0.252985D+00 -0.596905 -1.374425 Vib (V=0) 0.255933D+03 2.408126 5.544916 Vib (V=0) 1 0.471572D+01 0.673548 1.550902 Vib (V=0) 2 0.364305D+01 0.561465 1.292821 Vib (V=0) 3 0.187214D+01 0.272339 0.627083 Vib (V=0) 4 0.155583D+01 0.191962 0.442009 Vib (V=0) 5 0.138556D+01 0.141625 0.326104 Vib (V=0) 6 0.121502D+01 0.084582 0.194758 Vib (V=0) 7 0.116495D+01 0.066308 0.152679 Vib (V=0) 8 0.115302D+01 0.061837 0.142385 Vib (V=0) 9 0.114951D+01 0.060511 0.139332 Vib (V=0) 10 0.110535D+01 0.043500 0.100163 Vib (V=0) 11 0.110318D+01 0.042647 0.098199 Vib (V=0) 12 0.106353D+01 0.026751 0.061596 Vib (V=0) 13 0.106036D+01 0.025453 0.058607 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.996444D+06 5.998453 13.811948 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042925 0.000031001 0.000023569 2 1 -0.000001532 0.000000978 0.000004703 3 6 0.000007421 -0.000034086 -0.000044138 4 1 -0.000005537 -0.000000956 -0.000002673 5 6 0.000016286 0.000100770 0.000100428 6 6 0.000032560 -0.000090180 0.000031063 7 1 0.000002238 0.000009898 -0.000024842 8 6 0.000059576 0.000090150 0.000056668 9 1 -0.000010378 -0.000000482 -0.000014658 10 6 -0.000081606 -0.000091811 -0.000092614 11 8 -0.000013081 -0.000052776 -0.000038307 12 8 0.000022276 0.000048333 0.000026982 13 6 -0.000044220 -0.000030944 -0.000038873 14 6 -0.000009946 0.000003298 0.000035249 15 6 0.000004112 -0.000008858 0.000035710 16 6 -0.000055490 0.000023535 -0.000037833 17 1 0.000009954 0.000000404 0.000001550 18 1 -0.000004361 -0.000011552 -0.000001096 19 1 -0.000003850 0.000011338 -0.000002746 20 1 0.000009008 0.000000512 0.000003697 21 6 0.000029103 0.000001898 -0.000019430 22 1 -0.000001705 -0.000000513 -0.000003848 23 1 -0.000003755 0.000000044 0.000001436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100770 RMS 0.000037842 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051282 RMS 0.000012045 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 --- 0.00134 0.00256 0.00765 0.01068 0.01214 Eigenvalues --- 0.01594 0.01952 0.02080 0.02240 0.02423 Eigenvalues --- 0.02551 0.02998 0.03178 0.03592 0.03689 Eigenvalues --- 0.03827 0.03919 0.04388 0.04448 0.04450 Eigenvalues --- 0.04992 0.05149 0.05302 0.06254 0.07493 Eigenvalues --- 0.08296 0.09038 0.09924 0.10092 0.10574 Eigenvalues --- 0.10989 0.11957 0.12102 0.16193 0.16434 Eigenvalues --- 0.16735 0.19081 0.20127 0.20440 0.20816 Eigenvalues --- 0.21017 0.22459 0.22473 0.24075 0.24280 Eigenvalues --- 0.28284 0.29122 0.29519 0.31211 0.33103 Eigenvalues --- 0.33362 0.33638 0.34486 0.35101 0.35147 Eigenvalues --- 0.36115 0.36136 0.36584 0.36704 0.51430 Eigenvalues --- 0.55678 0.83451 0.83524 Angle between quadratic step and forces= 69.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051529 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05538 0.00000 0.00000 0.00001 0.00001 2.05538 R2 2.54211 0.00001 0.00000 0.00003 0.00003 2.54214 R3 2.80211 -0.00003 0.00000 -0.00015 -0.00015 2.80197 R4 2.05538 0.00000 0.00000 0.00001 0.00001 2.05538 R5 2.80211 -0.00003 0.00000 -0.00015 -0.00015 2.80197 R6 2.87104 -0.00001 0.00000 -0.00004 -0.00004 2.87100 R7 2.31105 0.00005 0.00000 0.00009 0.00009 2.31114 R8 2.07258 0.00002 0.00000 0.00004 0.00004 2.07262 R9 2.94856 0.00003 0.00000 0.00033 0.00033 2.94889 R10 2.99170 -0.00005 0.00000 -0.00028 -0.00028 2.99142 R11 2.07258 0.00001 0.00000 0.00003 0.00003 2.07262 R12 2.87104 -0.00001 0.00000 -0.00004 -0.00004 2.87100 R13 2.99170 -0.00004 0.00000 -0.00029 -0.00029 2.99142 R14 2.31105 0.00005 0.00000 0.00009 0.00009 2.31114 R15 2.87620 0.00003 0.00000 0.00014 0.00014 2.87633 R16 2.06056 0.00000 0.00000 0.00002 0.00002 2.06058 R17 2.92125 0.00001 0.00000 0.00004 0.00004 2.92129 R18 2.53403 -0.00001 0.00000 -0.00002 -0.00002 2.53401 R19 2.05039 -0.00001 0.00000 -0.00002 -0.00002 2.05037 R20 2.87621 0.00003 0.00000 0.00012 0.00012 2.87633 R21 2.05039 -0.00001 0.00000 -0.00002 -0.00002 2.05037 R22 2.06056 0.00000 0.00000 0.00002 0.00002 2.06058 R23 2.92125 0.00001 0.00000 0.00004 0.00004 2.92129 R24 2.07280 0.00000 0.00000 0.00001 0.00001 2.07281 R25 2.06741 0.00000 0.00000 -0.00002 -0.00002 2.06739 A1 2.12377 0.00000 0.00000 -0.00001 -0.00001 2.12376 A2 2.00776 0.00000 0.00000 0.00002 0.00002 2.00778 A3 2.15159 0.00000 0.00000 0.00000 0.00000 2.15158 A4 2.12377 0.00000 0.00000 -0.00001 -0.00001 2.12376 A5 2.15159 0.00000 0.00000 -0.00001 -0.00001 2.15158 A6 2.00776 0.00000 0.00000 0.00002 0.00002 2.00778 A7 2.07702 0.00001 0.00000 0.00013 0.00013 2.07714 A8 2.09568 0.00000 0.00000 -0.00001 -0.00001 2.09568 A9 2.11049 -0.00002 0.00000 -0.00012 -0.00012 2.11037 A10 1.84643 0.00001 0.00000 0.00007 0.00007 1.84649 A11 2.05413 -0.00001 0.00000 -0.00009 -0.00009 2.05403 A12 1.95992 0.00000 0.00000 0.00008 0.00008 1.96000 A13 1.92251 -0.00001 0.00000 -0.00015 -0.00015 1.92236 A14 1.88337 0.00000 0.00000 0.00015 0.00015 1.88351 A15 1.79309 0.00000 0.00000 -0.00004 -0.00004 1.79306 A16 1.92249 0.00000 0.00000 -0.00013 -0.00013 1.92236 A17 2.05412 -0.00001 0.00000 -0.00008 -0.00008 2.05404 A18 1.79311 -0.00001 0.00000 -0.00006 -0.00006 1.79306 A19 1.84650 -0.00001 0.00000 0.00000 0.00000 1.84649 A20 1.88338 0.00001 0.00000 0.00014 0.00014 1.88351 A21 1.95985 0.00002 0.00000 0.00015 0.00015 1.96000 A22 2.07702 0.00001 0.00000 0.00013 0.00013 2.07714 A23 2.09568 0.00001 0.00000 0.00000 0.00000 2.09568 A24 2.11049 -0.00002 0.00000 -0.00012 -0.00012 2.11037 A25 1.86568 0.00000 0.00000 0.00007 0.00007 1.86575 A26 1.96860 0.00000 0.00000 0.00009 0.00009 1.96868 A27 1.74036 0.00000 0.00000 0.00002 0.00002 1.74038 A28 2.03604 0.00000 0.00000 -0.00007 -0.00007 2.03596 A29 1.75023 0.00001 0.00000 0.00003 0.00003 1.75026 A30 2.06635 -0.00001 0.00000 -0.00013 -0.00013 2.06623 A31 1.87694 0.00000 0.00000 -0.00001 -0.00001 1.87693 A32 2.17558 0.00001 0.00000 0.00007 0.00007 2.17565 A33 2.22549 -0.00001 0.00000 -0.00006 -0.00006 2.22543 A34 1.87696 0.00000 0.00000 -0.00003 -0.00003 1.87693 A35 2.22548 -0.00001 0.00000 -0.00006 -0.00006 2.22543 A36 2.17558 0.00001 0.00000 0.00007 0.00007 2.17565 A37 1.86572 0.00000 0.00000 0.00003 0.00003 1.86575 A38 1.96859 0.00000 0.00000 0.00010 0.00010 1.96868 A39 1.74031 0.00000 0.00000 0.00007 0.00007 1.74038 A40 2.03604 0.00000 0.00000 -0.00008 -0.00008 2.03596 A41 1.75025 0.00001 0.00000 0.00002 0.00002 1.75026 A42 2.06634 -0.00001 0.00000 -0.00012 -0.00012 2.06623 A43 1.63802 -0.00001 0.00000 -0.00006 -0.00006 1.63796 A44 1.98581 0.00000 0.00000 -0.00003 -0.00003 1.98578 A45 1.96373 0.00000 0.00000 0.00002 0.00002 1.96375 A46 1.98581 0.00000 0.00000 -0.00003 -0.00003 1.98578 A47 1.96373 0.00000 0.00000 0.00002 0.00002 1.96375 A48 1.91487 0.00000 0.00000 0.00006 0.00006 1.91493 D1 -0.00004 0.00001 0.00000 0.00004 0.00004 0.00000 D2 -3.12884 0.00001 0.00000 -0.00020 -0.00020 -3.12905 D3 3.12855 0.00001 0.00000 0.00050 0.00050 3.12905 D4 -0.00026 0.00001 0.00000 0.00026 0.00026 0.00000 D5 -3.12027 -0.00001 0.00000 -0.00102 -0.00102 -3.12129 D6 0.02024 0.00002 0.00000 -0.00017 -0.00017 0.02007 D7 0.03353 -0.00002 0.00000 -0.00145 -0.00145 0.03209 D8 -3.10913 0.00001 0.00000 -0.00060 -0.00060 -3.10974 D9 -0.03304 -0.00001 0.00000 0.00095 0.00095 -0.03209 D10 3.10810 0.00002 0.00000 0.00164 0.00164 3.10974 D11 3.12056 -0.00001 0.00000 0.00073 0.00073 3.12129 D12 -0.02148 0.00002 0.00000 0.00141 0.00141 -0.02007 D13 -2.12529 0.00002 0.00000 -0.00070 -0.00070 -2.12599 D14 0.03120 0.00001 0.00000 -0.00091 -0.00091 0.03029 D15 2.10757 0.00001 0.00000 -0.00096 -0.00096 2.10662 D16 1.01676 -0.00001 0.00000 -0.00139 -0.00139 1.01537 D17 -3.10993 -0.00002 0.00000 -0.00160 -0.00160 -3.11153 D18 -1.03356 -0.00002 0.00000 -0.00165 -0.00165 -1.03521 D19 -2.11750 0.00000 0.00000 -0.00005 -0.00005 -2.11755 D20 0.00022 -0.00001 0.00000 -0.00022 -0.00022 0.00000 D21 2.16279 0.00000 0.00000 -0.00012 -0.00012 2.16267 D22 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D23 2.11788 -0.00001 0.00000 -0.00033 -0.00033 2.11755 D24 -2.00274 0.00000 0.00000 -0.00023 -0.00023 -2.00297 D25 2.00304 0.00000 0.00000 -0.00007 -0.00007 2.00297 D26 -2.16242 -0.00001 0.00000 -0.00025 -0.00025 -2.16266 D27 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D28 -1.05556 0.00001 0.00000 0.00023 0.00023 -1.05533 D29 1.20486 0.00001 0.00000 0.00022 0.00022 1.20508 D30 -2.87001 0.00000 0.00000 0.00018 0.00018 -2.86983 D31 -3.08377 0.00000 0.00000 0.00001 0.00001 -3.08376 D32 -0.82335 -0.00001 0.00000 0.00000 0.00000 -0.82335 D33 1.38497 -0.00001 0.00000 -0.00004 -0.00004 1.38493 D34 1.16831 0.00001 0.00000 0.00014 0.00014 1.16845 D35 -2.85446 0.00000 0.00000 0.00013 0.00013 -2.85432 D36 -0.64614 0.00000 0.00000 0.00009 0.00009 -0.64605 D37 -0.03165 0.00001 0.00000 0.00136 0.00136 -0.03030 D38 3.11102 -0.00001 0.00000 0.00051 0.00051 3.11153 D39 2.12486 0.00001 0.00000 0.00113 0.00113 2.12599 D40 -1.01565 -0.00002 0.00000 0.00028 0.00028 -1.01537 D41 -2.10799 0.00002 0.00000 0.00137 0.00137 -2.10662 D42 1.03469 -0.00001 0.00000 0.00052 0.00052 1.03521 D43 -1.16854 0.00000 0.00000 0.00009 0.00009 -1.16845 D44 2.85426 0.00000 0.00000 0.00006 0.00006 2.85433 D45 0.64590 0.00001 0.00000 0.00016 0.00016 0.64605 D46 3.08355 0.00000 0.00000 0.00021 0.00021 3.08376 D47 0.82317 0.00000 0.00000 0.00018 0.00018 0.82335 D48 -1.38520 0.00000 0.00000 0.00027 0.00027 -1.38493 D49 1.05529 -0.00001 0.00000 0.00004 0.00004 1.05533 D50 -1.20509 -0.00001 0.00000 0.00001 0.00001 -1.20508 D51 2.86973 0.00000 0.00000 0.00010 0.00010 2.86983 D52 1.22628 0.00001 0.00000 0.00010 0.00010 1.22638 D53 -1.81307 0.00001 0.00000 0.00014 0.00014 -1.81292 D54 -2.83573 0.00000 0.00000 0.00023 0.00023 -2.83550 D55 0.40811 0.00000 0.00000 0.00027 0.00027 0.40838 D56 -0.58105 0.00000 0.00000 0.00004 0.00004 -0.58100 D57 2.66279 0.00000 0.00000 0.00009 0.00009 2.66288 D58 -1.03484 -0.00001 0.00000 -0.00008 -0.00008 -1.03492 D59 1.02668 0.00000 0.00000 -0.00015 -0.00015 1.02653 D60 -3.06495 0.00000 0.00000 -0.00008 -0.00008 -3.06503 D61 0.87302 0.00000 0.00000 0.00001 0.00001 0.87303 D62 2.93454 0.00000 0.00000 -0.00006 -0.00006 2.93448 D63 -1.15709 0.00000 0.00000 0.00001 0.00001 -1.15708 D64 3.10793 0.00000 0.00000 -0.00014 -0.00014 3.10778 D65 -1.11374 0.00000 0.00000 -0.00021 -0.00021 -1.11395 D66 1.07782 0.00000 0.00000 -0.00014 -0.00014 1.07768 D67 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D68 -3.03558 0.00000 0.00000 0.00007 0.00007 -3.03551 D69 3.03565 0.00000 0.00000 -0.00013 -0.00013 3.03551 D70 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D71 -1.22641 0.00000 0.00000 0.00003 0.00003 -1.22638 D72 2.83557 0.00000 0.00000 -0.00007 -0.00007 2.83550 D73 0.58088 0.00000 0.00000 0.00012 0.00012 0.58100 D74 1.81307 0.00000 0.00000 -0.00014 -0.00014 1.81292 D75 -0.40814 0.00000 0.00000 -0.00024 -0.00024 -0.40838 D76 -2.66282 0.00000 0.00000 -0.00005 -0.00005 -2.66288 D77 1.03493 0.00000 0.00000 -0.00001 -0.00001 1.03492 D78 -1.02659 0.00000 0.00000 0.00007 0.00007 -1.02653 D79 3.06504 0.00000 0.00000 -0.00001 -0.00001 3.06503 D80 -0.87297 0.00000 0.00000 -0.00006 -0.00006 -0.87303 D81 -2.93449 0.00000 0.00000 0.00001 0.00001 -2.93448 D82 1.15714 0.00000 0.00000 -0.00007 -0.00007 1.15708 D83 -3.10788 0.00000 0.00000 0.00010 0.00010 -3.10778 D84 1.11378 0.00000 0.00000 0.00017 0.00017 1.11395 D85 -1.07778 0.00000 0.00000 0.00010 0.00010 -1.07768 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003032 0.001800 NO RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-1.347293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C11H10O2|MDF14|14- Nov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.106071529,0.6739313565,0.382 2973338|H,-2.9326933801,1.2457038555,0.7979583081|C,-2.1069341898,-0.6 712960863,0.3822406054|H,-2.9342724345,-1.2420422838,0.7978864816|C,-0 .9928011398,-1.4855887703,-0.1603218869|C,0.1973880247,-0.7802626846,- 0.7881811482|H,0.2601765968,-1.1580959396,-1.8158899947|C,0.1983921738 ,0.7800488613,-0.7881054961|H,0.2615053019,1.1578762837,-1.8157997963| C,-0.990753215,1.486835689,-0.1599100539|O,-1.0392262153,-2.7061105602 ,-0.0987448989|O,-1.0361226063,2.7074418242,-0.0992165001|C,1.55876644 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File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 15:25:18 2016.