Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11896. 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 16-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 2\631G TS exo Jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=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 -1.19641 -1.45978 -0.24926 C -0.11033 -0.70562 -0.91941 C -0.11047 0.70574 -0.91945 C -1.19667 1.45971 -0.24934 C -2.19144 0.67182 0.53326 C -2.19132 -0.67206 0.53331 H 0.35269 -1.24901 -1.73493 H 0.35262 1.24922 -1.73488 H -2.93087 1.25589 1.07556 H -2.93063 -1.25623 1.07565 O -1.305 2.6798 -0.33498 O -1.30444 -2.6799 -0.33482 C 1.15469 -0.00005 1.38394 C 1.54801 1.1554 0.49669 C 2.61173 0.69972 -0.30175 C 2.61155 -0.69952 -0.30203 C 1.54761 -1.15523 0.49615 H 1.82356 -0.00039 2.26045 H 0.12954 0.00007 1.75316 H 1.36695 2.19495 0.74739 H 3.24203 1.32897 -0.9213 H 3.24167 -1.32869 -0.92182 H 1.36631 -2.19484 0.74645 Add virtual bond connecting atoms C14 and C3 Dist= 4.21D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4824 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4909 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2279 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4114 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0839 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2259 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4823 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0839 calculate D2E/DX2 analytically ! ! R9 R(3,14) 2.2267 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4909 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.2279 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3439 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0872 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0872 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.509 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.509 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.1026 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4059 calculate D2E/DX2 analytically ! ! R20 R(14,20) 1.0846 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.3992 calculate D2E/DX2 analytically ! ! R22 R(15,21) 1.0849 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.406 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.0849 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.0846 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.2207 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.5814 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.1907 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5767 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 113.4587 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 98.9429 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 120.0906 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 101.6588 calculate D2E/DX2 analytically ! ! A9 A(7,2,17) 93.3854 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5765 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 120.0935 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 101.6447 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 113.462 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 98.949 calculate D2E/DX2 analytically ! ! A15 A(8,3,14) 93.3816 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 117.2208 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 122.583 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 120.1889 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.8986 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 115.5778 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 122.4978 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.8974 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 115.5784 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 122.4984 calculate D2E/DX2 analytically ! ! A25 A(14,13,17) 99.9267 calculate D2E/DX2 analytically ! ! A26 A(14,13,18) 108.032 calculate D2E/DX2 analytically ! ! A27 A(14,13,19) 116.3849 calculate D2E/DX2 analytically ! ! A28 A(17,13,18) 108.0297 calculate D2E/DX2 analytically ! ! A29 A(17,13,19) 116.3865 calculate D2E/DX2 analytically ! ! A30 A(18,13,19) 107.54 calculate D2E/DX2 analytically ! ! A31 A(3,14,13) 91.4429 calculate D2E/DX2 analytically ! ! A32 A(3,14,15) 97.8679 calculate D2E/DX2 analytically ! ! A33 A(3,14,20) 102.4874 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 106.4368 calculate D2E/DX2 analytically ! ! A35 A(13,14,20) 123.6769 calculate D2E/DX2 analytically ! ! A36 A(15,14,20) 124.6269 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 108.9121 calculate D2E/DX2 analytically ! ! A38 A(14,15,21) 125.1609 calculate D2E/DX2 analytically ! ! A39 A(16,15,21) 125.4476 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 108.9121 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 125.4473 calculate D2E/DX2 analytically ! ! A42 A(17,16,22) 125.1604 calculate D2E/DX2 analytically ! ! A43 A(2,17,13) 91.4655 calculate D2E/DX2 analytically ! ! A44 A(2,17,16) 97.8821 calculate D2E/DX2 analytically ! ! A45 A(2,17,23) 102.4667 calculate D2E/DX2 analytically ! ! A46 A(13,17,16) 106.4344 calculate D2E/DX2 analytically ! ! A47 A(13,17,23) 123.6766 calculate D2E/DX2 analytically ! ! A48 A(16,17,23) 124.6246 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -6.2207 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -159.2471 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 103.0837 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 172.8018 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,7) 19.7754 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,17) -77.8938 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 6.3085 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -175.4966 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -172.7386 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,10) 5.4563 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.0008 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) -151.2698 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) 107.8335 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) 151.2567 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,8) -0.0139 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,14) -100.9106 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) -107.8341 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,8) 100.8953 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,14) -0.0014 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,13) -85.8621 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,16) 167.3249 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,23) 39.1491 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,13) 38.0741 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,16) -68.7389 calculate D2E/DX2 analytically ! ! D25 D(3,2,17,23) 163.0853 calculate D2E/DX2 analytically ! ! D26 D(7,2,17,13) 159.7445 calculate D2E/DX2 analytically ! ! D27 D(7,2,17,16) 52.9314 calculate D2E/DX2 analytically ! ! D28 D(7,2,17,23) -75.2443 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 6.2191 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,11) -172.8004 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,5) 159.2594 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,11) -19.7602 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,5) -103.0722 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,11) 77.9083 calculate D2E/DX2 analytically ! ! D35 D(2,3,14,13) -38.0712 calculate D2E/DX2 analytically ! ! D36 D(2,3,14,15) 68.7399 calculate D2E/DX2 analytically ! ! D37 D(2,3,14,20) -163.0801 calculate D2E/DX2 analytically ! ! D38 D(4,3,14,13) 85.8623 calculate D2E/DX2 analytically ! ! D39 D(4,3,14,15) -167.3265 calculate D2E/DX2 analytically ! ! D40 D(4,3,14,20) -39.1465 calculate D2E/DX2 analytically ! ! D41 D(8,3,14,13) -159.7407 calculate D2E/DX2 analytically ! ! D42 D(8,3,14,15) -52.9296 calculate D2E/DX2 analytically ! ! D43 D(8,3,14,20) 75.2504 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) -6.3073 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,9) 175.4973 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,6) 172.737 calculate D2E/DX2 analytically ! ! D47 D(11,4,5,9) -5.4584 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) -0.0006 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,10) -178.0701 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,1) 178.0694 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,10) -0.0001 calculate D2E/DX2 analytically ! ! D52 D(17,13,14,3) 69.8531 calculate D2E/DX2 analytically ! ! D53 D(17,13,14,15) -28.7854 calculate D2E/DX2 analytically ! ! D54 D(17,13,14,20) 175.9162 calculate D2E/DX2 analytically ! ! D55 D(18,13,14,3) -177.3531 calculate D2E/DX2 analytically ! ! D56 D(18,13,14,15) 84.0085 calculate D2E/DX2 analytically ! ! D57 D(18,13,14,20) -71.2899 calculate D2E/DX2 analytically ! ! D58 D(19,13,14,3) -56.3367 calculate D2E/DX2 analytically ! ! D59 D(19,13,14,15) -154.9752 calculate D2E/DX2 analytically ! ! D60 D(19,13,14,20) 49.7264 calculate D2E/DX2 analytically ! ! D61 D(14,13,17,2) -69.8719 calculate D2E/DX2 analytically ! ! D62 D(14,13,17,16) 28.788 calculate D2E/DX2 analytically ! ! D63 D(14,13,17,23) -175.9255 calculate D2E/DX2 analytically ! ! D64 D(18,13,17,2) 177.3325 calculate D2E/DX2 analytically ! ! D65 D(18,13,17,16) -84.0075 calculate D2E/DX2 analytically ! ! D66 D(18,13,17,23) 71.2789 calculate D2E/DX2 analytically ! ! D67 D(19,13,17,2) 56.3168 calculate D2E/DX2 analytically ! ! D68 D(19,13,17,16) 154.9767 calculate D2E/DX2 analytically ! ! D69 D(19,13,17,23) -49.7368 calculate D2E/DX2 analytically ! ! D70 D(3,14,15,16) -74.7476 calculate D2E/DX2 analytically ! ! D71 D(3,14,15,21) 97.6506 calculate D2E/DX2 analytically ! ! D72 D(13,14,15,16) 19.1097 calculate D2E/DX2 analytically ! ! D73 D(13,14,15,21) -168.4921 calculate D2E/DX2 analytically ! ! D74 D(20,14,15,16) 174.1097 calculate D2E/DX2 analytically ! ! D75 D(20,14,15,21) -13.4922 calculate D2E/DX2 analytically ! ! D76 D(14,15,16,17) 0.0055 calculate D2E/DX2 analytically ! ! D77 D(14,15,16,22) 172.3708 calculate D2E/DX2 analytically ! ! D78 D(21,15,16,17) -172.3655 calculate D2E/DX2 analytically ! ! D79 D(21,15,16,22) -0.0001 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,2) 74.767 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,13) -19.1181 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,23) -174.1065 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,2) -97.6255 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,13) 168.4894 calculate D2E/DX2 analytically ! ! D85 D(22,16,17,23) 13.501 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196406 -1.459781 -0.249255 2 6 0 -0.110326 -0.705622 -0.919409 3 6 0 -0.110470 0.705743 -0.919454 4 6 0 -1.196674 1.459707 -0.249343 5 6 0 -2.191442 0.671825 0.533258 6 6 0 -2.191317 -0.672060 0.533306 7 1 0 0.352690 -1.249010 -1.734933 8 1 0 0.352622 1.249223 -1.734879 9 1 0 -2.930871 1.255887 1.075562 10 1 0 -2.930633 -1.256229 1.075649 11 8 0 -1.305003 2.679800 -0.334981 12 8 0 -1.304439 -2.679900 -0.334818 13 6 0 1.154688 -0.000045 1.383939 14 6 0 1.548007 1.155398 0.496693 15 6 0 2.611731 0.699724 -0.301753 16 6 0 2.611546 -0.699518 -0.302025 17 6 0 1.547608 -1.155229 0.496155 18 1 0 1.823555 -0.000390 2.260454 19 1 0 0.129536 0.000067 1.753162 20 1 0 1.366949 2.194951 0.747394 21 1 0 3.242026 1.328972 -0.921302 22 1 0 3.241674 -1.328688 -0.921822 23 1 0 1.366314 -2.194838 0.746450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482373 0.000000 3 C 2.513547 1.411365 0.000000 4 C 2.919488 2.513521 1.482346 0.000000 5 C 2.479147 2.887671 2.538103 1.490901 0.000000 6 C 1.490891 2.538115 2.887694 2.479170 1.343885 7 H 2.156701 1.083852 2.168083 3.456104 3.912404 8 H 3.456193 2.168117 1.083855 2.156719 3.456891 9 H 3.484016 3.972770 3.498201 2.191884 1.087188 10 H 2.191883 3.498222 3.972794 3.484039 2.134943 11 O 4.141892 3.637291 2.380214 1.227882 2.360418 12 O 1.227877 2.380216 3.637299 4.141891 3.574127 13 C 3.213378 2.720939 2.721099 3.213626 3.517336 14 C 3.863600 2.866847 2.226703 2.860498 3.770764 15 C 4.378142 3.125075 2.791410 3.883848 4.875294 16 C 3.883462 2.791019 3.124955 4.378078 5.064284 17 C 2.859720 2.225918 2.866424 3.863255 4.161730 18 H 4.189108 3.787978 3.788257 4.189600 4.422135 19 H 2.810508 2.774557 2.774610 2.810589 2.706725 20 H 4.573966 3.657034 2.679344 2.847144 3.876585 21 H 5.284739 3.921459 3.409933 4.491177 5.663052 22 H 4.490666 3.409417 3.921197 5.284535 5.969762 23 H 2.845922 2.678305 3.656432 4.573424 4.573929 6 7 8 9 10 6 C 0.000000 7 H 3.456841 0.000000 8 H 3.912495 2.498233 0.000000 9 H 2.134938 4.995515 4.322031 0.000000 10 H 1.087188 4.321994 4.995610 2.512116 0.000000 11 O 3.574134 4.488136 2.598844 2.580815 4.486075 12 O 2.360426 2.598816 4.488210 4.486075 2.580845 13 C 3.517234 3.454052 3.454129 4.285354 4.285194 14 C 4.162150 3.491435 2.533311 4.517249 5.119507 15 C 5.064424 3.309809 2.731185 5.738184 6.036621 16 C 4.875041 2.730860 3.309592 6.036534 5.737914 17 C 3.770198 2.532662 3.490973 5.119176 4.516708 18 H 4.421921 4.436848 4.437101 5.058337 5.057984 19 H 2.706688 3.711712 3.711683 3.376731 3.376675 20 H 4.574587 4.364807 2.843403 4.411439 5.521558 21 H 5.970028 3.956798 3.002819 6.488256 6.983752 22 H 5.662681 3.002287 3.956426 6.983544 6.487875 23 H 3.875696 2.842409 4.364186 5.521016 4.410568 11 12 13 14 15 11 O 0.000000 12 O 5.359700 0.000000 13 C 4.023224 4.022817 0.000000 14 C 3.339933 4.851533 1.508958 0.000000 15 C 4.388919 5.172944 2.335425 1.405939 0.000000 16 C 5.173030 4.388385 2.335417 2.282495 1.399243 17 C 4.851353 3.339058 1.508972 2.310628 2.282514 18 H 4.869042 4.868220 1.102571 2.126646 2.770611 19 H 3.687711 3.687569 1.089617 2.219362 3.297498 20 H 2.923344 5.663185 2.295267 1.084575 2.210406 21 H 4.779538 6.089775 3.381922 2.215973 1.084926 22 H 6.089716 4.778859 3.381913 3.324362 2.212639 23 H 5.662819 2.921874 2.295276 3.364443 3.320886 16 17 18 19 20 16 C 0.000000 17 C 1.405962 0.000000 18 H 2.770561 2.126630 0.000000 19 H 3.297513 2.219393 1.768346 0.000000 20 H 3.320882 3.364441 2.705062 2.712983 0.000000 21 H 2.212642 3.324378 3.728650 4.313507 2.655255 22 H 1.084926 2.215989 3.728581 4.313530 4.326304 23 H 2.210403 1.084574 2.704973 2.713060 4.389789 21 22 23 21 H 0.000000 22 H 2.657661 0.000000 23 H 4.326307 2.655245 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 1.196406 1.459781 -0.249255 2 6 0 0.110326 0.705622 -0.919409 3 6 0 0.110470 -0.705743 -0.919454 4 6 0 1.196674 -1.459707 -0.249343 5 6 0 2.191442 -0.671825 0.533258 6 6 0 2.191317 0.672060 0.533306 7 1 0 -0.352690 1.249010 -1.734933 8 1 0 -0.352622 -1.249223 -1.734879 9 1 0 2.930871 -1.255887 1.075562 10 1 0 2.930633 1.256229 1.075649 11 8 0 1.305003 -2.679800 -0.334981 12 8 0 1.304439 2.679900 -0.334818 13 6 0 -1.154688 0.000045 1.383939 14 6 0 -1.548007 -1.155398 0.496693 15 6 0 -2.611731 -0.699724 -0.301753 16 6 0 -2.611546 0.699518 -0.302025 17 6 0 -1.547608 1.155229 0.496155 18 1 0 -1.823555 0.000390 2.260454 19 1 0 -0.129536 -0.000067 1.753162 20 1 0 -1.366949 -2.194951 0.747394 21 1 0 -3.242026 -1.328972 -0.921302 22 1 0 -3.241674 1.328688 -0.921822 23 1 0 -1.366314 2.194838 0.746450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239330 0.8866917 0.5915067 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.260878960567 2.758586645275 -0.471024594116 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 2.260878960567 2.758586645275 -0.471024594116 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 2.260878960567 2.758586645275 -0.471024594116 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.260878960567 2.758586645275 -0.471024594116 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.208486111112 1.333431916026 -1.737431157213 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.208486111112 1.333431916026 -1.737431157213 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.208486111112 1.333431916026 -1.737431157213 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.208486111112 1.333431916026 -1.737431157213 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.208757139153 -1.333661842151 -1.737515571279 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.208757139153 -1.333661842151 -1.737515571279 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.208757139153 -1.333661842151 -1.737515571279 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.208757139153 -1.333661842151 -1.737515571279 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.261386038060 -2.758446500915 -0.471190587659 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.261386038060 -2.758446500915 -0.471190587659 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.261386038060 -2.758446500915 -0.471190587659 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.261386038060 -2.758446500915 -0.471190587659 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 4.141224573834 -1.269564764281 1.007711105944 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 4.141224573834 -1.269564764281 1.007711105944 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 4.141224573834 -1.269564764281 1.007711105944 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 4.141224573834 -1.269564764281 1.007711105944 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 4.140989356271 1.270009065024 1.007801378162 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 4.140989356271 1.270009065024 1.007801378162 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 4.140989356271 1.270009065024 1.007801378162 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 4.140989356271 1.270009065024 1.007801378162 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.666487703332 2.360286683329 -3.278549003488 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.666487703332 2.360286683329 -3.278549003488 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.666359328007 -2.360689238246 -3.278446126797 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.666359328007 -2.360689238246 -3.278446126797 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.538543938250 -2.373281798090 2.032517940398 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.538543938250 -2.373281798090 2.032517940398 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.538093440173 2.373929021312 2.032682252085 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.538093440173 2.373929021312 2.032682252085 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 2.466098901448 -5.064087654865 -0.633021499138 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 2.466098901448 -5.064087654865 -0.633021499138 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 2.466098901448 -5.064087654865 -0.633021499138 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 2.466098901448 -5.064087654865 -0.633021499138 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 2.465033177031 5.064276592493 -0.632715004457 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 2.465033177031 5.064276592493 -0.632715004457 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 2.465033177031 5.064276592493 -0.632715004457 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 2.465033177031 5.064276592493 -0.632715004457 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -2.182044751772 0.000085297510 2.615265033421 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 -2.182044751772 0.000085297510 2.615265033421 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 -2.182044751772 0.000085297510 2.615265033421 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -2.182044751772 0.000085297510 2.615265033421 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -2.925309847265 -2.183386650569 0.938613855710 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 -2.925309847265 -2.183386650569 0.938613855710 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 -2.925309847265 -2.183386650569 0.938613855710 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -2.925309847265 -2.183386650569 0.938613855710 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -4.935456964968 -1.322287171605 -0.570231455537 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 -4.935456964968 -1.322287171605 -0.570231455537 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 -4.935456964968 -1.322287171605 -0.570231455537 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -4.935456964968 -1.322287171605 -0.570231455537 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 174 - 174 -4.935106537642 1.321898287040 -0.570745309867 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 -4.935106537642 1.321898287040 -0.570745309867 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 -4.935106537642 1.321898287040 -0.570745309867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 183 - 188 -4.935106537642 1.321898287040 -0.570745309867 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 189 - 189 -2.924554775155 2.183066519546 0.937596483852 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 58 SP 3 bf 190 - 193 -2.924554775155 2.183066519546 0.937596483852 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 59 SP 1 bf 194 - 197 -2.924554775155 2.183066519546 0.937596483852 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 198 - 203 -2.924554775155 2.183066519546 0.937596483852 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 204 - 204 -3.446020182200 0.000736268700 4.271638901705 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 205 - 205 -3.446020182200 0.000736268700 4.271638901705 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 63 S 3 bf 206 - 206 -0.244786772102 -0.000126235877 3.312996745986 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 64 S 1 bf 207 - 207 -0.244786772102 -0.000126235877 3.312996745986 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 65 S 3 bf 208 - 208 -2.583159205792 -4.147856364847 1.412369501136 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 66 S 1 bf 209 - 209 -2.583159205792 -4.147856364847 1.412369501136 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 67 S 3 bf 210 - 210 -6.126540856976 -2.511393789610 -1.741008257605 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 68 S 1 bf 211 - 211 -6.126540856976 -2.511393789610 -1.741008257605 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 69 S 3 bf 212 - 212 -6.125876605970 2.510856766271 -1.741991349831 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 -6.125876605970 2.510856766271 -1.741991349831 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 -2.581959165055 4.147642380644 1.410586336660 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 -2.581959165055 4.147642380644 1.410586336660 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 767.4878593540 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= 5.93D-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) = -575.526534883 A.U. after 15 cycles NFock= 15 Conv=0.69D-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 nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.46D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 2.38D-01 1.18D-01. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 3.18D-03 1.09D-02. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 2.77D-05 7.36D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 6.67D-08 2.56D-05. 60 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 7.49D-11 8.39D-07. 11 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 6.06D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 9.52D-16 Solved reduced A of dimension 401 with 72 vectors. 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 -- -19.13736 -19.13733 -10.27827 -10.27825 -10.22333 Alpha occ. eigenvalues -- -10.22332 -10.21700 -10.21619 -10.20898 -10.20799 Alpha occ. eigenvalues -- -10.20749 -10.20657 -10.20603 -1.03518 -1.03314 Alpha occ. eigenvalues -- -0.88725 -0.83575 -0.76864 -0.72795 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54806 Alpha occ. eigenvalues -- -0.53574 -0.49168 -0.48629 -0.47397 -0.46922 Alpha occ. eigenvalues -- -0.44179 -0.41913 -0.40926 -0.40532 -0.39947 Alpha occ. eigenvalues -- -0.39484 -0.38957 -0.38867 -0.38103 -0.37271 Alpha occ. eigenvalues -- -0.33444 -0.28741 -0.25598 -0.25576 -0.25008 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03684 -0.01299 0.03531 0.06750 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12824 0.13237 0.13536 Alpha virt. eigenvalues -- 0.15171 0.15589 0.15962 0.17004 0.17079 Alpha virt. eigenvalues -- 0.18745 0.19215 0.21097 0.22012 0.25351 Alpha virt. eigenvalues -- 0.28249 0.29461 0.29981 0.32263 0.34274 Alpha virt. eigenvalues -- 0.36389 0.39855 0.45833 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49606 0.52000 0.52127 0.53037 0.53641 Alpha virt. eigenvalues -- 0.55466 0.57274 0.57829 0.58671 0.59285 Alpha virt. eigenvalues -- 0.61079 0.62470 0.63899 0.65215 0.65499 Alpha virt. eigenvalues -- 0.67641 0.67942 0.68509 0.72186 0.73957 Alpha virt. eigenvalues -- 0.73980 0.78866 0.79701 0.80345 0.81980 Alpha virt. eigenvalues -- 0.82479 0.82489 0.82717 0.83430 0.84799 Alpha virt. eigenvalues -- 0.86109 0.88185 0.88398 0.89341 0.91001 Alpha virt. eigenvalues -- 0.91387 0.93182 0.94842 0.98567 1.01503 Alpha virt. eigenvalues -- 1.02554 1.03784 1.04649 1.05893 1.06133 Alpha virt. eigenvalues -- 1.09491 1.11591 1.14931 1.16924 1.20944 Alpha virt. eigenvalues -- 1.22201 1.22412 1.23075 1.27285 1.32105 Alpha virt. eigenvalues -- 1.32560 1.39184 1.40227 1.40936 1.43473 Alpha virt. eigenvalues -- 1.44656 1.46104 1.47069 1.51418 1.52259 Alpha virt. eigenvalues -- 1.58376 1.63781 1.64466 1.66246 1.70207 Alpha virt. eigenvalues -- 1.77005 1.77204 1.79797 1.82734 1.83856 Alpha virt. eigenvalues -- 1.84605 1.87607 1.89136 1.89567 1.89791 Alpha virt. eigenvalues -- 1.90942 1.93124 1.95698 1.98323 1.98963 Alpha virt. eigenvalues -- 2.03349 2.05073 2.06063 2.07008 2.07438 Alpha virt. eigenvalues -- 2.09047 2.11479 2.13012 2.17998 2.18849 Alpha virt. eigenvalues -- 2.22716 2.25615 2.25654 2.28318 2.30651 Alpha virt. eigenvalues -- 2.32434 2.37548 2.37588 2.40378 2.45158 Alpha virt. eigenvalues -- 2.45286 2.52408 2.57312 2.58326 2.59382 Alpha virt. eigenvalues -- 2.61405 2.62376 2.63838 2.66182 2.66452 Alpha virt. eigenvalues -- 2.69005 2.71289 2.76346 2.84389 2.92098 Alpha virt. eigenvalues -- 2.95087 2.96444 2.97526 3.02387 3.18323 Alpha virt. eigenvalues -- 3.25168 4.03091 4.03771 4.10314 4.16793 Alpha virt. eigenvalues -- 4.22064 4.31874 4.35930 4.36357 4.46111 Alpha virt. eigenvalues -- 4.52091 4.63741 4.64165 4.90995 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13736 -19.13733 -10.27827 -10.27825 -10.22333 1 1 C 1S -0.00006 0.00003 0.97607 0.18282 -0.00002 2 2S 0.00025 0.00013 0.04869 0.00876 -0.00002 3 2PX -0.00002 0.00001 -0.00001 -0.00001 -0.00018 4 2PY 0.00005 -0.00002 0.00052 0.00015 -0.00009 5 2PZ 0.00002 0.00000 0.00004 0.00003 0.00000 6 3S -0.00185 -0.00072 -0.01529 0.00027 0.00061 7 3PX -0.00069 -0.00002 0.00147 0.00015 -0.00108 8 3PY -0.00641 0.00093 0.01063 -0.00138 -0.00153 9 3PZ 0.00032 -0.00016 -0.00067 0.00017 -0.00024 10 4XX -0.00006 0.00001 -0.00899 -0.00175 0.00016 11 4YY -0.00096 0.00004 -0.00792 -0.00162 0.00010 12 4ZZ -0.00011 0.00004 -0.00899 -0.00180 0.00003 13 4XY -0.00009 0.00000 0.00013 0.00002 0.00005 14 4XZ 0.00004 -0.00003 0.00006 0.00007 -0.00001 15 4YZ 0.00005 0.00000 -0.00010 -0.00003 -0.00004 16 2 C 1S 0.00005 0.00001 0.00184 0.00037 0.00030 17 2S 0.00030 0.00001 -0.00049 0.00000 0.00118 18 2PX -0.00005 0.00003 -0.00012 -0.00011 0.00002 19 2PY -0.00003 -0.00009 -0.00003 0.00014 0.00012 20 2PZ 0.00006 0.00000 -0.00011 -0.00002 0.00012 21 3S -0.00325 0.00170 0.01078 -0.00313 -0.00812 22 3PX -0.00110 0.00022 0.00410 -0.00071 0.00068 23 3PY 0.00141 -0.00072 -0.00245 0.00145 0.00132 24 3PZ -0.00143 0.00041 0.00331 -0.00074 -0.00289 25 4XX 0.00002 0.00001 -0.00030 -0.00004 0.00010 26 4YY 0.00000 0.00004 -0.00028 -0.00005 0.00029 27 4ZZ 0.00009 0.00003 -0.00031 -0.00007 0.00017 28 4XY 0.00000 0.00002 -0.00021 -0.00003 -0.00003 29 4XZ -0.00004 -0.00001 -0.00001 0.00000 0.00014 30 4YZ -0.00001 -0.00002 -0.00010 0.00000 0.00004 31 3 C 1S 0.00000 0.00005 -0.00032 0.00184 -0.00031 32 2S -0.00002 0.00030 0.00018 -0.00046 -0.00123 33 2PX 0.00004 -0.00004 -0.00006 -0.00016 -0.00002 34 2PY 0.00009 0.00003 -0.00014 -0.00002 0.00012 35 2PZ 0.00000 0.00006 0.00002 -0.00011 -0.00012 36 3S 0.00192 -0.00312 -0.00682 0.00891 0.00831 37 3PX 0.00030 -0.00108 -0.00214 0.00357 -0.00071 38 3PY 0.00082 -0.00136 -0.00224 0.00177 0.00129 39 3PZ 0.00051 -0.00139 -0.00189 0.00282 0.00294 40 4XX 0.00001 0.00002 0.00007 -0.00029 -0.00010 41 4YY 0.00004 0.00000 0.00006 -0.00028 -0.00030 42 4ZZ 0.00003 0.00009 0.00005 -0.00031 -0.00018 43 4XY -0.00002 0.00000 -0.00005 0.00021 -0.00003 44 4XZ -0.00001 -0.00004 0.00001 -0.00001 -0.00015 45 4YZ 0.00002 0.00001 -0.00004 0.00010 0.00004 46 4 C 1S 0.00003 -0.00005 -0.18298 0.97604 0.00002 47 2S 0.00011 0.00025 -0.00946 0.04856 0.00002 48 2PX 0.00001 -0.00002 0.00000 -0.00001 0.00018 49 2PY 0.00002 -0.00004 0.00005 -0.00054 -0.00009 50 2PZ 0.00000 0.00002 0.00001 0.00005 0.00000 51 3S -0.00059 -0.00190 0.00579 -0.01415 -0.00060 52 3PX 0.00002 -0.00069 -0.00039 0.00143 0.00113 53 3PY -0.00138 0.00633 0.00513 -0.00941 -0.00159 54 3PZ -0.00018 0.00031 0.00040 -0.00057 0.00026 55 4XX 0.00001 -0.00006 0.00162 -0.00902 -0.00016 56 4YY 0.00011 -0.00095 0.00135 -0.00797 -0.00009 57 4ZZ 0.00005 -0.00011 0.00158 -0.00903 -0.00003 58 4XY -0.00001 0.00009 0.00003 -0.00013 0.00005 59 4XZ -0.00003 0.00003 0.00005 0.00008 0.00001 60 4YZ 0.00000 -0.00005 -0.00001 0.00010 -0.00004 61 5 C 1S 0.00001 0.00002 -0.00032 0.00200 0.00011 62 2S 0.00001 0.00019 0.00021 -0.00043 0.00005 63 2PX -0.00003 0.00000 -0.00002 0.00019 -0.00004 64 2PY 0.00009 0.00005 -0.00013 0.00001 -0.00002 65 2PZ -0.00002 0.00000 0.00003 0.00017 -0.00003 66 3S 0.00208 -0.00225 -0.00794 0.00853 0.00051 67 3PX -0.00052 0.00141 0.00280 -0.00396 0.00005 68 3PY 0.00070 -0.00162 -0.00265 0.00248 0.00093 69 3PZ -0.00033 0.00093 0.00178 -0.00271 0.00013 70 4XX 0.00002 -0.00002 0.00007 -0.00029 0.00003 71 4YY 0.00005 -0.00008 0.00013 -0.00033 0.00003 72 4ZZ 0.00003 0.00002 0.00009 -0.00034 0.00004 73 4XY 0.00001 -0.00001 0.00006 -0.00017 0.00001 74 4XZ -0.00001 -0.00005 0.00003 -0.00004 0.00000 75 4YZ 0.00002 -0.00001 0.00004 -0.00017 -0.00001 76 6 C 1S 0.00002 0.00001 0.00198 0.00042 -0.00010 77 2S 0.00019 0.00002 -0.00047 0.00004 -0.00005 78 2PX 0.00000 -0.00003 0.00019 0.00005 0.00003 79 2PY -0.00004 -0.00009 -0.00006 0.00012 -0.00002 80 2PZ 0.00000 -0.00002 0.00015 0.00010 0.00003 81 3S -0.00239 0.00192 0.01083 -0.00432 -0.00055 82 3PX 0.00144 -0.00042 -0.00470 0.00118 -0.00004 83 3PY 0.00166 -0.00058 -0.00327 0.00157 0.00091 84 3PZ 0.00095 -0.00026 -0.00317 0.00068 -0.00012 85 4XX -0.00002 0.00002 -0.00030 -0.00004 -0.00003 86 4YY -0.00009 0.00005 -0.00036 0.00000 -0.00003 87 4ZZ 0.00001 0.00003 -0.00035 -0.00004 -0.00003 88 4XY 0.00001 -0.00001 0.00018 0.00001 0.00001 89 4XZ -0.00005 -0.00002 -0.00005 0.00002 0.00000 90 4YZ 0.00001 -0.00002 0.00017 0.00003 -0.00001 91 7 H 1S -0.00005 0.00001 0.00008 -0.00002 0.00022 92 2S -0.00059 0.00011 0.00115 -0.00022 -0.00025 93 8 H 1S 0.00001 -0.00005 -0.00005 0.00007 -0.00023 94 2S 0.00015 -0.00058 -0.00062 0.00099 0.00023 95 9 H 1S 0.00002 -0.00008 -0.00010 0.00013 0.00003 96 2S 0.00011 -0.00079 -0.00077 0.00147 0.00007 97 10 H 1S -0.00009 0.00001 0.00015 -0.00004 -0.00003 98 2S -0.00080 0.00005 0.00165 -0.00019 -0.00007 99 11 O 1S -0.03438 0.99206 -0.00007 0.00001 0.00006 100 2S -0.00074 0.02523 -0.00047 0.00095 0.00027 101 2PX 0.00000 -0.00010 0.00000 0.00002 -0.00001 102 2PY -0.00004 0.00110 0.00001 -0.00006 0.00004 103 2PZ 0.00000 0.00008 0.00000 -0.00001 0.00000 104 3S -0.00150 0.01667 0.00337 -0.00672 -0.00164 105 3PX 0.00004 -0.00020 -0.00010 0.00008 -0.00005 106 3PY -0.00030 0.00230 0.00093 -0.00268 -0.00040 107 3PZ -0.00001 0.00018 0.00005 -0.00017 -0.00009 108 4XX 0.00038 -0.00840 -0.00031 0.00066 0.00015 109 4YY 0.00032 -0.00780 -0.00013 -0.00007 0.00017 110 4ZZ 0.00038 -0.00840 -0.00032 0.00070 0.00019 111 4XY 0.00001 -0.00006 -0.00002 0.00004 0.00000 112 4XZ 0.00001 -0.00001 0.00000 -0.00006 0.00000 113 4YZ 0.00000 0.00005 0.00002 -0.00007 -0.00002 114 12 O 1S 0.99206 0.03444 0.00003 -0.00006 -0.00006 115 2S 0.02522 0.00101 0.00105 -0.00010 -0.00025 116 2PX -0.00010 0.00000 0.00002 0.00001 0.00001 117 2PY -0.00110 -0.00004 0.00006 0.00001 0.00004 118 2PZ 0.00008 0.00000 -0.00001 0.00000 0.00000 119 3S 0.01674 -0.00034 -0.00748 0.00071 0.00155 120 3PX -0.00020 0.00003 0.00011 -0.00007 0.00005 121 3PY -0.00232 0.00014 0.00283 0.00010 -0.00037 122 3PZ 0.00018 0.00001 -0.00018 -0.00001 0.00009 123 4XX -0.00840 -0.00020 0.00073 -0.00005 -0.00014 124 4YY -0.00781 -0.00022 -0.00002 -0.00014 -0.00016 125 4ZZ -0.00840 -0.00020 0.00077 -0.00004 -0.00018 126 4XY 0.00006 0.00000 -0.00004 0.00000 0.00000 127 4XZ -0.00001 0.00001 -0.00006 -0.00002 0.00000 128 4YZ -0.00005 0.00000 0.00007 0.00001 -0.00002 129 13 C 1S 0.00000 0.00000 -0.00001 -0.00001 0.00039 130 2S 0.00002 0.00002 0.00001 0.00001 0.00001 131 2PX 0.00001 0.00001 -0.00006 -0.00009 0.00000 132 2PY -0.00001 0.00001 -0.00003 0.00002 -0.00025 133 2PZ 0.00004 0.00004 0.00003 0.00004 0.00000 134 3S -0.00044 -0.00047 0.00027 0.00039 0.00023 135 3PX 0.00001 0.00001 -0.00019 -0.00028 -0.00004 136 3PY -0.00022 0.00021 0.00015 -0.00010 -0.00317 137 3PZ 0.00001 0.00001 -0.00047 -0.00069 -0.00007 138 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 139 4YY -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 140 4ZZ 0.00000 0.00001 0.00000 0.00001 -0.00001 141 4XY -0.00001 0.00001 -0.00005 0.00003 -0.00008 142 4XZ 0.00000 0.00000 0.00005 0.00007 0.00000 143 4YZ 0.00002 -0.00001 -0.00003 0.00002 -0.00009 144 14 C 1S 0.00000 -0.00003 0.00005 -0.00003 0.72389 145 2S 0.00001 -0.00015 -0.00001 0.00013 0.03744 146 2PX -0.00001 -0.00003 0.00005 -0.00017 0.00021 147 2PY -0.00002 0.00000 0.00003 0.00007 0.00054 148 2PZ 0.00001 -0.00001 -0.00005 0.00002 -0.00013 149 3S -0.00002 0.00086 0.00031 -0.00171 -0.01972 150 3PX -0.00010 0.00029 -0.00034 0.00126 0.00066 151 3PY 0.00008 0.00023 0.00015 -0.00157 -0.00603 152 3PZ -0.00005 0.00006 -0.00012 0.00060 0.00204 153 4XX -0.00001 -0.00003 0.00009 -0.00011 -0.00626 154 4YY -0.00001 -0.00004 0.00005 -0.00003 -0.00627 155 4ZZ -0.00001 -0.00006 0.00007 -0.00008 -0.00626 156 4XY 0.00000 0.00001 0.00000 0.00001 -0.00011 157 4XZ 0.00001 -0.00002 -0.00001 -0.00006 0.00008 158 4YZ 0.00001 0.00001 -0.00002 0.00002 0.00001 159 15 C 1S 0.00000 0.00001 0.00002 -0.00007 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14 C 0.000200 -0.031456 0.100125 -0.002293 -0.000191 -0.000595 15 C 0.000426 -0.024378 -0.007236 0.000362 0.000027 -0.000022 16 C 0.000364 -0.007288 -0.024398 0.000426 -0.000022 0.000027 17 C -0.002312 0.100181 -0.031494 0.000199 -0.000596 -0.000194 18 H 0.000065 0.003331 0.003329 0.000066 -0.000002 -0.000002 19 H -0.000044 -0.004801 -0.004803 -0.000044 0.008235 0.008236 20 H 0.000022 0.001402 -0.018287 0.000712 0.000269 -0.000072 21 H 0.000006 -0.000167 -0.000247 -0.000049 0.000002 0.000000 22 H -0.000049 -0.000248 -0.000167 0.000006 0.000000 0.000002 23 H 0.000713 -0.018333 0.001406 0.000022 -0.000072 0.000270 7 8 9 10 11 12 1 C -0.031539 0.002516 0.003337 -0.031639 -0.000067 0.509301 2 C 0.351084 -0.030758 -0.000713 0.006804 0.005180 -0.073559 3 C -0.030750 0.351070 0.006805 -0.000713 -0.073555 0.005180 4 C 0.002515 -0.031533 -0.031635 0.003336 0.509334 -0.000067 5 C -0.000556 0.006353 0.342213 -0.034469 -0.066251 0.005980 6 C 0.006352 -0.000556 -0.034473 0.342216 0.005981 -0.066247 7 H 0.553882 -0.006310 0.000016 -0.000153 -0.000054 0.001896 8 H -0.006310 0.553892 -0.000153 0.000016 0.001894 -0.000054 9 H 0.000016 -0.000153 0.557604 -0.006676 0.001936 -0.000069 10 H -0.000153 0.000016 -0.006676 0.557606 -0.000069 0.001936 11 O -0.000054 0.001894 0.001936 -0.000069 8.105462 0.000000 12 O 0.001896 -0.000054 -0.000069 0.001936 0.000000 8.105471 13 C 0.001303 0.001298 0.000007 0.000007 -0.000165 -0.000165 14 C 0.000949 -0.010110 -0.000003 0.000003 -0.004454 0.000015 15 C -0.000267 -0.003042 0.000000 0.000001 0.000081 -0.000001 16 C -0.003054 -0.000265 0.000001 0.000000 -0.000001 0.000081 17 C -0.010138 0.000949 0.000003 -0.000003 0.000015 -0.004467 18 H -0.000033 -0.000033 -0.000001 -0.000001 -0.000012 -0.000012 19 H 0.000173 0.000173 0.000023 0.000023 -0.000123 -0.000123 20 H -0.000059 0.000399 -0.000011 0.000001 0.005230 0.000000 21 H -0.000030 0.001006 0.000000 0.000000 0.000001 0.000000 22 H 0.001007 -0.000030 0.000000 0.000000 0.000000 0.000001 23 H 0.000400 -0.000059 0.000001 -0.000011 0.000000 0.005252 13 14 15 16 17 18 1 C -0.005192 0.000200 0.000426 0.000364 -0.002312 0.000065 2 C -0.012467 -0.031456 -0.024378 -0.007288 0.100181 0.003331 3 C -0.012445 0.100125 -0.007236 -0.024398 -0.031494 0.003329 4 C -0.005187 -0.002293 0.000362 0.000426 0.000199 0.000066 5 C -0.003432 -0.000191 0.000027 -0.000022 -0.000596 -0.000002 6 C -0.003430 -0.000595 -0.000022 0.000027 -0.000194 -0.000002 7 H 0.001303 0.000949 -0.000267 -0.003054 -0.010138 -0.000033 8 H 0.001298 -0.010110 -0.003042 -0.000265 0.000949 -0.000033 9 H 0.000007 -0.000003 0.000000 0.000001 0.000003 -0.000001 10 H 0.000007 0.000003 0.000001 0.000000 -0.000003 -0.000001 11 O -0.000165 -0.004454 0.000081 -0.000001 0.000015 -0.000012 12 O -0.000165 0.000015 -0.000001 0.000081 -0.004467 -0.000012 13 C 5.114927 0.366957 -0.070143 -0.070153 0.366932 0.350659 14 C 0.366957 5.066993 0.520177 -0.050003 -0.073450 -0.029552 15 C -0.070143 0.520177 4.897131 0.533620 -0.050002 -0.001911 16 C -0.070153 -0.050003 0.533620 4.897251 0.520142 -0.001909 17 C 0.366932 -0.073450 -0.050002 0.520142 5.067188 -0.029548 18 H 0.350659 -0.029552 -0.001911 -0.001909 -0.029548 0.552815 19 H 0.361440 -0.033221 0.005170 0.005171 -0.033224 -0.029099 20 H -0.040179 0.363860 -0.038377 0.006748 0.005233 -0.000432 21 H 0.006414 -0.049468 0.369830 -0.047484 0.006183 -0.000173 22 H 0.006413 0.006184 -0.047482 0.369829 -0.049466 -0.000173 23 H -0.040169 0.005233 0.006748 -0.038371 0.363837 -0.000433 19 20 21 22 23 1 C -0.000044 0.000022 0.000006 -0.000049 0.000713 2 C -0.004801 0.001402 -0.000167 -0.000248 -0.018333 3 C -0.004803 -0.018287 -0.000247 -0.000167 0.001406 4 C -0.000044 0.000712 -0.000049 0.000006 0.000022 5 C 0.008235 0.000269 0.000002 0.000000 -0.000072 6 C 0.008236 -0.000072 0.000000 0.000002 0.000270 7 H 0.000173 -0.000059 -0.000030 0.001007 0.000400 8 H 0.000173 0.000399 0.001006 -0.000030 -0.000059 9 H 0.000023 -0.000011 0.000000 0.000000 0.000001 10 H 0.000023 0.000001 0.000000 0.000000 -0.000011 11 O -0.000123 0.005230 0.000001 0.000000 0.000000 12 O -0.000123 0.000000 0.000000 0.000001 0.005252 13 C 0.361440 -0.040179 0.006414 0.006413 -0.040169 14 C -0.033221 0.363860 -0.049468 0.006184 0.005233 15 C 0.005170 -0.038377 0.369830 -0.047482 0.006748 16 C 0.005171 0.006748 -0.047484 0.369829 -0.038371 17 C -0.033224 0.005233 0.006183 -0.049466 0.363837 18 H -0.029099 -0.000432 -0.000173 -0.000173 -0.000433 19 H 0.554269 -0.001116 -0.000116 -0.000116 -0.001115 20 H -0.001116 0.550639 -0.003472 -0.000106 -0.000127 21 H -0.000116 -0.003472 0.576062 -0.003230 -0.000106 22 H -0.000116 -0.000106 -0.003230 0.576060 -0.003472 23 H -0.001115 -0.000127 -0.000106 -0.003472 0.550630 Mulliken charges: 1 1 C 0.464000 2 C -0.222943 3 C -0.222877 4 C 0.463957 5 C -0.169412 6 C -0.169422 7 H 0.163366 8 H 0.163336 9 H 0.161790 10 H 0.161787 11 O -0.490363 12 O -0.490350 13 C -0.313230 14 C -0.145899 15 C -0.090712 16 C -0.090710 17 C -0.145971 18 H 0.183063 19 H 0.165032 20 H 0.167723 21 H 0.145040 22 H 0.145039 23 H 0.167756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464000 2 C -0.059577 3 C -0.059541 4 C 0.463957 5 C -0.007622 6 C -0.007636 11 O -0.490363 12 O -0.490350 13 C 0.034865 14 C 0.021824 15 C 0.054328 16 C 0.054329 17 C 0.021785 APT charges: 1 1 C -0.432513 2 C -0.523528 3 C -0.523622 4 C -0.432608 5 C -0.520026 6 C -0.520034 7 H 0.493815 8 H 0.493797 9 H 0.658912 10 H 0.658900 11 O 0.253239 12 O 0.253171 13 C -0.848811 14 C -0.648377 15 C -0.404587 16 C -0.404727 17 C -0.648279 18 H 0.588312 19 H 0.253516 20 H 0.473894 21 H 0.652953 22 H 0.652888 23 H 0.473716 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.432513 2 C -0.029713 3 C -0.029825 4 C -0.432608 5 C 0.138885 6 C 0.138866 11 O 0.253239 12 O 0.253171 13 C -0.006983 14 C -0.174483 15 C 0.248366 16 C 0.248161 17 C -0.174563 Electronic spatial extent (au): = 1993.9693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5114 Y= 0.0006 Z= 1.1653 Tot= 2.7686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9522 YY= -90.6805 ZZ= -70.3676 XY= 0.0038 XZ= 4.5500 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7146 YY= -14.0137 ZZ= 6.2991 XY= 0.0038 XZ= 4.5500 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.2814 YYY= -0.0015 ZZZ= -1.8577 XYY= -30.8326 XXY= 0.0027 XXZ= 0.1921 XZZ= 0.3414 YZZ= 0.0011 YYZ= 8.5127 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.4141 YYYY= -1092.3217 ZZZZ= -303.9932 XXXY= 0.0216 XXXZ= 54.6644 YYYX= 0.0268 YYYZ= -0.0120 ZZZX= -2.3998 ZZZY= 0.0000 XXYY= -393.5635 XXZZ= -261.9446 YYZZ= -198.7509 XXYZ= -0.0046 YYXZ= 16.8268 ZZXY= -0.0016 N-N= 7.674878593540D+02 E-N=-2.873692487381D+03 KE= 5.702131968291D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137357 29.026265 2 O -19.137330 29.026379 3 O -10.278271 15.886988 4 O -10.278248 15.886213 5 O -10.223330 15.889076 6 O -10.223318 15.885952 7 O -10.217005 15.873225 8 O -10.216187 15.886674 9 O -10.208982 15.884106 10 O -10.207985 15.880664 11 O -10.207490 15.891908 12 O -10.206572 15.876057 13 O -10.206032 15.886358 14 O -1.035180 2.601320 15 O -1.033145 2.647630 16 O -0.887254 1.405132 17 O -0.835752 1.605850 18 O -0.768642 1.597226 19 O -0.727948 1.499275 20 O -0.724866 1.554667 21 O -0.687819 1.854476 22 O -0.623586 1.423489 23 O -0.587536 1.453486 24 O -0.574091 1.441335 25 O -0.548063 1.327112 26 O -0.535745 0.979482 27 O -0.491681 1.478211 28 O -0.486289 1.487668 29 O -0.473965 1.137789 30 O -0.469223 1.615782 31 O -0.441790 1.216143 32 O -0.419128 2.109803 33 O -0.409263 1.376770 34 O -0.405322 1.371209 35 O -0.399472 1.748359 36 O -0.394842 1.477379 37 O -0.389569 1.497556 38 O -0.388673 1.571512 39 O -0.381029 1.517645 40 O -0.372711 1.398723 41 O -0.334445 1.092066 42 O -0.287412 1.551023 43 O -0.255979 1.743229 44 O -0.255764 2.379439 45 O -0.250082 1.351095 46 O -0.243504 1.814851 47 V -0.099903 1.794304 48 V -0.036836 1.469321 49 V -0.012990 1.442221 50 V 0.035312 1.907666 51 V 0.067501 1.580689 52 V 0.095217 0.963354 53 V 0.104861 0.998419 54 V 0.128239 1.011441 55 V 0.132373 1.017242 56 V 0.135357 1.663264 57 V 0.151708 1.115961 58 V 0.155893 1.254837 59 V 0.159618 1.248884 60 V 0.170043 1.057737 61 V 0.170792 1.246473 62 V 0.187446 1.899202 63 V 0.192154 1.432286 64 V 0.210972 1.414019 65 V 0.220118 1.581654 66 V 0.253506 1.672618 67 V 0.282486 1.408778 68 V 0.294605 1.808417 69 V 0.299807 1.832859 70 V 0.322632 1.552140 71 V 0.342744 2.134314 72 V 0.363891 1.969503 73 V 0.398555 2.419656 74 V 0.458331 2.345188 75 V 0.466963 1.680351 76 V 0.479565 2.194585 77 V 0.496061 1.896231 78 V 0.520000 2.107557 79 V 0.521269 1.893444 80 V 0.530366 2.093301 81 V 0.536410 1.931936 82 V 0.554661 1.975862 83 V 0.572738 2.174086 84 V 0.578290 2.558608 85 V 0.586711 1.997854 86 V 0.592849 2.126303 87 V 0.610785 2.307658 88 V 0.624696 2.211964 89 V 0.638989 2.296329 90 V 0.652149 2.831706 91 V 0.654992 2.967005 92 V 0.676406 2.511416 93 V 0.679423 2.622639 94 V 0.685089 2.516703 95 V 0.721864 2.428359 96 V 0.739568 2.365808 97 V 0.739804 2.382118 98 V 0.788664 2.931741 99 V 0.797010 2.483808 100 V 0.803453 2.448138 101 V 0.819796 2.613610 102 V 0.824789 2.456878 103 V 0.824887 2.586190 104 V 0.827165 2.776600 105 V 0.834296 2.882080 106 V 0.847995 2.727477 107 V 0.861089 2.534151 108 V 0.881851 2.561989 109 V 0.883978 2.591262 110 V 0.893407 2.607356 111 V 0.910006 2.481032 112 V 0.913867 2.471969 113 V 0.931822 2.568315 114 V 0.948424 2.494667 115 V 0.985671 2.570661 116 V 1.015026 2.353398 117 V 1.025536 2.601325 118 V 1.037844 2.574059 119 V 1.046490 3.228445 120 V 1.058930 2.915351 121 V 1.061332 2.932021 122 V 1.094907 2.505126 123 V 1.115914 3.077538 124 V 1.149313 2.333103 125 V 1.169237 2.297633 126 V 1.209435 2.314107 127 V 1.222015 2.499119 128 V 1.224119 2.390570 129 V 1.230751 2.510098 130 V 1.272852 2.492495 131 V 1.321055 2.705182 132 V 1.325596 2.501535 133 V 1.391837 2.656593 134 V 1.402269 2.563672 135 V 1.409360 2.586577 136 V 1.434729 2.639373 137 V 1.446564 2.641641 138 V 1.461038 2.680081 139 V 1.470691 2.795431 140 V 1.514177 2.726457 141 V 1.522589 2.696310 142 V 1.583756 2.879911 143 V 1.637812 2.893495 144 V 1.644664 2.885443 145 V 1.662460 2.914573 146 V 1.702067 3.201320 147 V 1.770049 2.853054 148 V 1.772044 3.004888 149 V 1.797967 3.077016 150 V 1.827343 3.074097 151 V 1.838565 3.120974 152 V 1.846046 3.179239 153 V 1.876074 3.221825 154 V 1.891364 3.158040 155 V 1.895667 3.456164 156 V 1.897908 3.347362 157 V 1.909418 3.059078 158 V 1.931244 3.222812 159 V 1.956980 3.344088 160 V 1.983234 3.381735 161 V 1.989633 3.805371 162 V 2.033493 3.419520 163 V 2.050727 3.426108 164 V 2.060632 3.638222 165 V 2.070080 3.367340 166 V 2.074376 3.493791 167 V 2.090472 3.487287 168 V 2.114790 3.561597 169 V 2.130123 3.542290 170 V 2.179983 3.670635 171 V 2.188489 3.548234 172 V 2.227158 3.576351 173 V 2.256146 3.603501 174 V 2.256540 3.606226 175 V 2.283182 3.583818 176 V 2.306512 3.768197 177 V 2.324337 3.768617 178 V 2.375481 3.723750 179 V 2.375878 3.778633 180 V 2.403781 3.753182 181 V 2.451576 4.029417 182 V 2.452857 3.832117 183 V 2.524080 4.157472 184 V 2.573119 4.037939 185 V 2.583263 3.994002 186 V 2.593821 3.881800 187 V 2.614055 4.262336 188 V 2.623756 4.572016 189 V 2.638384 4.092527 190 V 2.661821 4.436633 191 V 2.664523 4.202748 192 V 2.690055 4.195937 193 V 2.712892 4.525647 194 V 2.763456 4.506655 195 V 2.843886 4.551228 196 V 2.920975 4.773284 197 V 2.950871 4.473570 198 V 2.964445 4.606667 199 V 2.975261 5.025602 200 V 3.023874 5.012868 201 V 3.183226 4.869180 202 V 3.251675 5.165120 203 V 4.030913 10.142367 204 V 4.037714 10.534487 205 V 4.103143 10.245555 206 V 4.167927 10.228576 207 V 4.220644 10.334519 208 V 4.318740 10.335097 209 V 4.359295 10.541619 210 V 4.363568 10.876665 211 V 4.461107 10.564103 212 V 4.520911 10.462147 213 V 4.637408 10.767208 214 V 4.641653 11.162669 215 V 4.909951 11.636497 Total kinetic energy from orbitals= 5.702131968291D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 235.932 -0.044 305.317 1.206 -0.004 133.745 Calling FoFJK, ICntrl= 100147 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 -0.000008657 -0.000003684 0.000004485 2 6 0.000012072 0.000039868 -0.000004765 3 6 -0.000011677 -0.000028038 -0.000002010 4 6 0.000013136 0.000002968 0.000002368 5 6 -0.000000878 -0.000002237 0.000002016 6 6 -0.000001550 0.000000263 0.000000591 7 1 0.000002122 0.000000889 0.000001148 8 1 0.000005374 -0.000003276 0.000007551 9 1 0.000000107 -0.000000423 0.000000511 10 1 0.000000135 0.000000213 0.000000449 11 8 0.000001317 -0.000005619 0.000000359 12 8 0.000003928 0.000009743 0.000000363 13 6 0.000008744 0.000002594 -0.000008327 14 6 0.000005773 0.000002428 -0.000007280 15 6 -0.000019255 0.000011431 0.000005980 16 6 -0.000010281 -0.000010692 0.000003971 17 6 0.000006967 -0.000014626 -0.000004652 18 1 -0.000000265 0.000000777 -0.000001398 19 1 -0.000000330 -0.000001126 -0.000000705 20 1 -0.000008901 -0.000000700 -0.000005711 21 1 0.000000524 0.000000223 0.000001159 22 1 -0.000000073 -0.000000672 0.000000554 23 1 0.000001666 -0.000000306 0.000003342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039868 RMS 0.000008232 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031046 RMS 0.000004394 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02478 0.00308 0.00426 0.00559 0.00846 Eigenvalues --- 0.01199 0.01275 0.01421 0.01521 0.01723 Eigenvalues --- 0.01945 0.02129 0.02200 0.02640 0.02789 Eigenvalues --- 0.02945 0.03347 0.03601 0.03699 0.04164 Eigenvalues --- 0.04238 0.04669 0.04955 0.05045 0.05361 Eigenvalues --- 0.06541 0.06646 0.07103 0.08122 0.08669 Eigenvalues --- 0.10251 0.10423 0.10980 0.11822 0.14487 Eigenvalues --- 0.15471 0.15728 0.17591 0.20472 0.21771 Eigenvalues --- 0.22861 0.24839 0.26071 0.28554 0.30506 Eigenvalues --- 0.30611 0.31473 0.32592 0.33676 0.35538 Eigenvalues --- 0.36169 0.36237 0.36551 0.36620 0.36630 Eigenvalues --- 0.36807 0.36838 0.36970 0.39303 0.43811 Eigenvalues --- 0.55823 0.80944 0.81115 Eigenvectors required to have negative eigenvalues: R6 R9 D14 D12 D53 1 0.57797 0.57795 0.14331 -0.14327 0.14235 D62 D5 D32 R4 D65 1 -0.14235 -0.11124 0.11115 -0.10951 -0.10494 RFO step: Lambda0=1.649913383D-10 Lambda=-3.26588636D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018775 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80128 0.00000 0.00000 -0.00003 -0.00003 2.80125 R2 2.81738 0.00000 0.00000 0.00001 0.00001 2.81739 R3 2.32035 -0.00001 0.00000 0.00000 0.00000 2.32035 R4 2.66709 -0.00003 0.00000 -0.00009 -0.00009 2.66701 R5 2.04818 0.00000 0.00000 -0.00001 -0.00001 2.04818 R6 4.20638 0.00000 0.00000 0.00059 0.00059 4.20696 R7 2.80123 -0.00001 0.00000 0.00003 0.00003 2.80125 R8 2.04819 0.00000 0.00000 -0.00001 -0.00001 2.04818 R9 4.20786 -0.00002 0.00000 -0.00090 -0.00090 4.20696 R10 2.81739 0.00000 0.00000 -0.00001 -0.00001 2.81739 R11 2.32036 -0.00001 0.00000 -0.00001 -0.00001 2.32035 R12 2.53957 -0.00001 0.00000 0.00000 0.00000 2.53957 R13 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R14 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R15 2.85152 0.00000 0.00000 0.00002 0.00002 2.85153 R16 2.85154 0.00000 0.00000 -0.00001 -0.00001 2.85153 R17 2.08356 0.00000 0.00000 0.00000 0.00000 2.08355 R18 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R19 2.65684 -0.00002 0.00000 0.00000 0.00000 2.65684 R20 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R21 2.64419 0.00001 0.00000 0.00002 0.00002 2.64421 R22 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R23 2.65688 -0.00001 0.00000 -0.00005 -0.00005 2.65684 R24 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R25 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 A1 2.04589 0.00000 0.00000 0.00001 0.00001 2.04589 A2 2.13945 -0.00001 0.00000 0.00001 0.00001 2.13945 A3 2.09772 0.00000 0.00000 -0.00001 -0.00001 2.09771 A4 2.10446 0.00000 0.00000 0.00001 0.00001 2.10447 A5 1.98023 0.00000 0.00000 0.00005 0.00005 1.98028 A6 1.72688 0.00000 0.00000 -0.00001 -0.00001 1.72687 A7 2.09598 0.00000 0.00000 0.00004 0.00004 2.09602 A8 1.77428 0.00000 0.00000 -0.00010 -0.00010 1.77418 A9 1.62988 0.00000 0.00000 -0.00010 -0.00010 1.62979 A10 2.10446 0.00000 0.00000 0.00001 0.00001 2.10447 A11 2.09603 0.00000 0.00000 -0.00001 -0.00001 2.09602 A12 1.77403 0.00000 0.00000 0.00015 0.00015 1.77418 A13 1.98029 0.00000 0.00000 -0.00001 -0.00001 1.98028 A14 1.72699 -0.00001 0.00000 -0.00011 -0.00011 1.72687 A15 1.62982 0.00000 0.00000 -0.00003 -0.00003 1.62979 A16 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A17 2.13948 0.00000 0.00000 -0.00002 -0.00002 2.13945 A18 2.09769 0.00000 0.00000 0.00002 0.00002 2.09771 A19 2.12753 0.00000 0.00000 -0.00002 -0.00002 2.12751 A20 2.01721 0.00000 0.00000 0.00001 0.00001 2.01722 A21 2.13799 0.00000 0.00000 0.00001 0.00001 2.13800 A22 2.12751 -0.00001 0.00000 0.00000 0.00000 2.12751 A23 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A24 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A25 1.74405 0.00000 0.00000 0.00002 0.00002 1.74407 A26 1.88551 0.00000 0.00000 -0.00002 -0.00002 1.88550 A27 2.03130 0.00000 0.00000 0.00000 0.00000 2.03130 A28 1.88547 0.00000 0.00000 0.00002 0.00002 1.88550 A29 2.03133 0.00000 0.00000 -0.00002 -0.00002 2.03130 A30 1.87693 0.00000 0.00000 0.00000 0.00000 1.87692 A31 1.59598 0.00000 0.00000 0.00020 0.00020 1.59618 A32 1.70812 0.00000 0.00000 0.00011 0.00011 1.70823 A33 1.78874 0.00000 0.00000 -0.00022 -0.00022 1.78852 A34 1.85767 0.00000 0.00000 -0.00005 -0.00005 1.85762 A35 2.15857 0.00000 0.00000 0.00000 0.00000 2.15857 A36 2.17515 0.00000 0.00000 0.00002 0.00002 2.17517 A37 1.90087 0.00000 0.00000 0.00001 0.00001 1.90088 A38 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 A39 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18946 A40 1.90087 0.00000 0.00000 0.00001 0.00001 1.90088 A41 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18946 A42 2.18446 0.00000 0.00000 0.00001 0.00001 2.18447 A43 1.59637 -0.00001 0.00000 -0.00019 -0.00019 1.59618 A44 1.70837 0.00000 0.00000 -0.00014 -0.00014 1.70822 A45 1.78838 0.00001 0.00000 0.00014 0.00014 1.78853 A46 1.85763 0.00000 0.00000 -0.00001 -0.00001 1.85762 A47 2.15856 0.00000 0.00000 0.00001 0.00001 2.15857 A48 2.17511 0.00000 0.00000 0.00006 0.00006 2.17517 D1 -0.10857 0.00000 0.00000 0.00011 0.00011 -0.10846 D2 -2.77939 0.00000 0.00000 -0.00011 -0.00011 -2.77950 D3 1.79915 0.00000 0.00000 -0.00001 -0.00001 1.79914 D4 3.01596 0.00000 0.00000 0.00010 0.00010 3.01606 D5 0.34515 0.00000 0.00000 -0.00012 -0.00012 0.34502 D6 -1.35950 0.00000 0.00000 -0.00002 -0.00002 -1.35953 D7 0.11010 0.00000 0.00000 -0.00011 -0.00011 0.10999 D8 -3.06299 0.00000 0.00000 -0.00008 -0.00008 -3.06307 D9 -3.01486 0.00000 0.00000 -0.00010 -0.00010 -3.01496 D10 0.09523 0.00000 0.00000 -0.00007 -0.00007 0.09516 D11 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D12 -2.64016 0.00000 0.00000 0.00000 0.00000 -2.64015 D13 1.88205 0.00000 0.00000 -0.00005 -0.00005 1.88200 D14 2.63993 0.00000 0.00000 0.00022 0.00022 2.64015 D15 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D16 -1.76122 0.00000 0.00000 0.00019 0.00019 -1.76103 D17 -1.88206 0.00000 0.00000 0.00006 0.00006 -1.88200 D18 1.76095 0.00000 0.00000 0.00008 0.00008 1.76103 D19 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D20 -1.49858 0.00000 0.00000 -0.00002 -0.00002 -1.49860 D21 2.92037 0.00000 0.00000 0.00002 0.00002 2.92039 D22 0.68328 0.00000 0.00000 -0.00004 -0.00004 0.68324 D23 0.66452 0.00000 0.00000 -0.00005 -0.00005 0.66447 D24 -1.19972 0.00000 0.00000 0.00000 0.00000 -1.19972 D25 2.84638 0.00000 0.00000 -0.00007 -0.00007 2.84631 D26 2.78807 0.00000 0.00000 -0.00005 -0.00005 2.78802 D27 0.92383 0.00000 0.00000 -0.00001 -0.00001 0.92382 D28 -1.31326 0.00000 0.00000 -0.00007 -0.00007 -1.31333 D29 0.10854 0.00000 0.00000 -0.00009 -0.00009 0.10846 D30 -3.01594 0.00000 0.00000 -0.00013 -0.00013 -3.01606 D31 2.77960 0.00000 0.00000 -0.00011 -0.00011 2.77949 D32 -0.34488 0.00000 0.00000 -0.00014 -0.00014 -0.34502 D33 -1.79895 0.00000 0.00000 -0.00019 -0.00019 -1.79914 D34 1.35976 0.00000 0.00000 -0.00023 -0.00023 1.35952 D35 -0.66447 0.00000 0.00000 -0.00001 -0.00001 -0.66447 D36 1.19974 0.00000 0.00000 -0.00002 -0.00002 1.19972 D37 -2.84628 0.00000 0.00000 -0.00003 -0.00003 -2.84631 D38 1.49858 0.00000 0.00000 0.00002 0.00002 1.49860 D39 -2.92040 0.00000 0.00000 0.00000 0.00000 -2.92039 D40 -0.68324 0.00000 0.00000 0.00000 0.00000 -0.68324 D41 -2.78800 0.00000 0.00000 -0.00002 -0.00002 -2.78802 D42 -0.92380 0.00000 0.00000 -0.00003 -0.00003 -0.92382 D43 1.31337 0.00000 0.00000 -0.00004 -0.00004 1.31333 D44 -0.11008 0.00000 0.00000 0.00009 0.00009 -0.10999 D45 3.06301 0.00000 0.00000 0.00007 0.00007 3.06307 D46 3.01483 0.00000 0.00000 0.00013 0.00013 3.01496 D47 -0.09527 0.00000 0.00000 0.00010 0.00010 -0.09516 D48 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D49 -3.10791 0.00000 0.00000 -0.00003 -0.00003 -3.10793 D50 3.10790 0.00000 0.00000 0.00004 0.00004 3.10793 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 1.21917 0.00000 0.00000 0.00011 0.00011 1.21928 D53 -0.50240 0.00000 0.00000 -0.00006 -0.00006 -0.50246 D54 3.07032 0.00000 0.00000 -0.00001 -0.00001 3.07031 D55 -3.09540 0.00000 0.00000 0.00014 0.00014 -3.09525 D56 1.46622 0.00000 0.00000 -0.00003 -0.00003 1.46619 D57 -1.24424 0.00000 0.00000 0.00002 0.00002 -1.24422 D58 -0.98326 0.00000 0.00000 0.00013 0.00013 -0.98313 D59 -2.70483 0.00000 0.00000 -0.00004 -0.00004 -2.70487 D60 0.86789 0.00000 0.00000 0.00001 0.00001 0.86790 D61 -1.21949 0.00001 0.00000 0.00022 0.00022 -1.21928 D62 0.50245 0.00000 0.00000 0.00001 0.00001 0.50246 D63 -3.07048 0.00000 0.00000 0.00017 0.00017 -3.07031 D64 3.09504 0.00000 0.00000 0.00022 0.00022 3.09526 D65 -1.46621 0.00000 0.00000 0.00001 0.00001 -1.46620 D66 1.24405 0.00000 0.00000 0.00017 0.00017 1.24423 D67 0.98291 0.00000 0.00000 0.00022 0.00022 0.98313 D68 2.70485 0.00000 0.00000 0.00002 0.00002 2.70487 D69 -0.86807 0.00000 0.00000 0.00018 0.00018 -0.86789 D70 -1.30459 0.00000 0.00000 -0.00015 -0.00015 -1.30474 D71 1.70432 0.00000 0.00000 -0.00019 -0.00019 1.70414 D72 0.33353 0.00000 0.00000 0.00009 0.00009 0.33362 D73 -2.94074 0.00000 0.00000 0.00005 0.00005 -2.94069 D74 3.03879 0.00000 0.00000 0.00003 0.00003 3.03882 D75 -0.23548 0.00000 0.00000 0.00000 0.00000 -0.23549 D76 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D77 3.00844 0.00000 0.00000 -0.00004 -0.00004 3.00840 D78 -3.00835 0.00000 0.00000 -0.00006 -0.00006 -3.00840 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 1.30493 -0.00001 0.00000 -0.00019 -0.00019 1.30474 D81 -0.33367 0.00000 0.00000 0.00006 0.00006 -0.33362 D82 -3.03873 0.00000 0.00000 -0.00009 -0.00009 -3.03882 D83 -1.70389 -0.00001 0.00000 -0.00025 -0.00025 -1.70414 D84 2.94070 0.00000 0.00000 0.00000 0.00000 2.94069 D85 0.23564 0.00000 0.00000 -0.00015 -0.00015 0.23549 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000921 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-1.624694D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4824 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4909 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2279 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4114 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0839 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2259 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4823 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0839 -DE/DX = 0.0 ! ! R9 R(3,14) 2.2267 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4909 -DE/DX = 0.0 ! ! R11 R(4,11) 1.2279 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3439 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0872 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0872 -DE/DX = 0.0 ! ! R15 R(13,14) 1.509 -DE/DX = 0.0 ! ! R16 R(13,17) 1.509 -DE/DX = 0.0 ! ! R17 R(13,18) 1.1026 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0896 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4059 -DE/DX = 0.0 ! ! R20 R(14,20) 1.0846 -DE/DX = 0.0 ! ! R21 R(15,16) 1.3992 -DE/DX = 0.0 ! ! R22 R(15,21) 1.0849 -DE/DX = 0.0 ! ! R23 R(16,17) 1.406 -DE/DX = 0.0 ! ! R24 R(16,22) 1.0849 -DE/DX = 0.0 ! ! R25 R(17,23) 1.0846 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.2207 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.5814 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.1907 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5767 -DE/DX = 0.0 ! ! A5 A(1,2,7) 113.4587 -DE/DX = 0.0 ! ! A6 A(1,2,17) 98.9429 -DE/DX = 0.0 ! ! A7 A(3,2,7) 120.0906 -DE/DX = 0.0 ! ! A8 A(3,2,17) 101.6588 -DE/DX = 0.0 ! ! A9 A(7,2,17) 93.3854 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5765 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.0935 -DE/DX = 0.0 ! ! A12 A(2,3,14) 101.6447 -DE/DX = 0.0 ! ! A13 A(4,3,8) 113.462 -DE/DX = 0.0 ! ! A14 A(4,3,14) 98.949 -DE/DX = 0.0 ! ! A15 A(8,3,14) 93.3816 -DE/DX = 0.0 ! ! A16 A(3,4,5) 117.2208 -DE/DX = 0.0 ! ! A17 A(3,4,11) 122.583 -DE/DX = 0.0 ! ! A18 A(5,4,11) 120.1889 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.8986 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.5778 -DE/DX = 0.0 ! ! A21 A(6,5,9) 122.4978 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.8974 -DE/DX = 0.0 ! ! A23 A(1,6,10) 115.5784 -DE/DX = 0.0 ! ! A24 A(5,6,10) 122.4984 -DE/DX = 0.0 ! ! A25 A(14,13,17) 99.9267 -DE/DX = 0.0 ! ! A26 A(14,13,18) 108.032 -DE/DX = 0.0 ! ! A27 A(14,13,19) 116.3849 -DE/DX = 0.0 ! ! A28 A(17,13,18) 108.0297 -DE/DX = 0.0 ! ! A29 A(17,13,19) 116.3865 -DE/DX = 0.0 ! ! A30 A(18,13,19) 107.54 -DE/DX = 0.0 ! ! A31 A(3,14,13) 91.4429 -DE/DX = 0.0 ! ! A32 A(3,14,15) 97.8679 -DE/DX = 0.0 ! ! A33 A(3,14,20) 102.4874 -DE/DX = 0.0 ! ! A34 A(13,14,15) 106.4368 -DE/DX = 0.0 ! ! A35 A(13,14,20) 123.6769 -DE/DX = 0.0 ! ! A36 A(15,14,20) 124.6269 -DE/DX = 0.0 ! ! A37 A(14,15,16) 108.9121 -DE/DX = 0.0 ! ! A38 A(14,15,21) 125.1609 -DE/DX = 0.0 ! ! A39 A(16,15,21) 125.4476 -DE/DX = 0.0 ! ! A40 A(15,16,17) 108.9121 -DE/DX = 0.0 ! ! A41 A(15,16,22) 125.4473 -DE/DX = 0.0 ! ! A42 A(17,16,22) 125.1604 -DE/DX = 0.0 ! ! A43 A(2,17,13) 91.4655 -DE/DX = 0.0 ! ! A44 A(2,17,16) 97.8821 -DE/DX = 0.0 ! ! A45 A(2,17,23) 102.4667 -DE/DX = 0.0 ! ! A46 A(13,17,16) 106.4344 -DE/DX = 0.0 ! ! A47 A(13,17,23) 123.6766 -DE/DX = 0.0 ! ! A48 A(16,17,23) 124.6246 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.2207 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -159.2471 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 103.0837 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 172.8018 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) 19.7754 -DE/DX = 0.0 ! ! D6 D(12,1,2,17) -77.8938 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 6.3085 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -175.4966 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -172.7386 -DE/DX = 0.0 ! ! D10 D(12,1,6,10) 5.4563 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0008 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -151.2698 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) 107.8335 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) 151.2567 -DE/DX = 0.0 ! ! D15 D(7,2,3,8) -0.0139 -DE/DX = 0.0 ! ! D16 D(7,2,3,14) -100.9106 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) -107.8341 -DE/DX = 0.0 ! ! D18 D(17,2,3,8) 100.8953 -DE/DX = 0.0 ! ! D19 D(17,2,3,14) -0.0014 -DE/DX = 0.0 ! ! D20 D(1,2,17,13) -85.8621 -DE/DX = 0.0 ! ! D21 D(1,2,17,16) 167.3249 -DE/DX = 0.0 ! ! D22 D(1,2,17,23) 39.1491 -DE/DX = 0.0 ! ! D23 D(3,2,17,13) 38.0741 -DE/DX = 0.0 ! ! D24 D(3,2,17,16) -68.7389 -DE/DX = 0.0 ! ! D25 D(3,2,17,23) 163.0853 -DE/DX = 0.0 ! ! D26 D(7,2,17,13) 159.7445 -DE/DX = 0.0 ! ! D27 D(7,2,17,16) 52.9314 -DE/DX = 0.0 ! ! D28 D(7,2,17,23) -75.2443 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 6.2191 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -172.8004 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 159.2594 -DE/DX = 0.0 ! ! D32 D(8,3,4,11) -19.7602 -DE/DX = 0.0 ! ! D33 D(14,3,4,5) -103.0722 -DE/DX = 0.0 ! ! D34 D(14,3,4,11) 77.9083 -DE/DX = 0.0 ! ! D35 D(2,3,14,13) -38.0712 -DE/DX = 0.0 ! ! D36 D(2,3,14,15) 68.7399 -DE/DX = 0.0 ! ! D37 D(2,3,14,20) -163.0801 -DE/DX = 0.0 ! ! D38 D(4,3,14,13) 85.8623 -DE/DX = 0.0 ! ! D39 D(4,3,14,15) -167.3265 -DE/DX = 0.0 ! ! D40 D(4,3,14,20) -39.1465 -DE/DX = 0.0 ! ! D41 D(8,3,14,13) -159.7407 -DE/DX = 0.0 ! ! D42 D(8,3,14,15) -52.9296 -DE/DX = 0.0 ! ! D43 D(8,3,14,20) 75.2504 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) -6.3073 -DE/DX = 0.0 ! ! D45 D(3,4,5,9) 175.4973 -DE/DX = 0.0 ! ! D46 D(11,4,5,6) 172.737 -DE/DX = 0.0 ! ! D47 D(11,4,5,9) -5.4584 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) -0.0006 -DE/DX = 0.0 ! ! D49 D(4,5,6,10) -178.0701 -DE/DX = 0.0 ! ! D50 D(9,5,6,1) 178.0694 -DE/DX = 0.0 ! ! D51 D(9,5,6,10) -0.0001 -DE/DX = 0.0 ! ! D52 D(17,13,14,3) 69.8531 -DE/DX = 0.0 ! ! D53 D(17,13,14,15) -28.7854 -DE/DX = 0.0 ! ! D54 D(17,13,14,20) 175.9162 -DE/DX = 0.0 ! ! D55 D(18,13,14,3) -177.3531 -DE/DX = 0.0 ! ! D56 D(18,13,14,15) 84.0085 -DE/DX = 0.0 ! ! D57 D(18,13,14,20) -71.2899 -DE/DX = 0.0 ! ! D58 D(19,13,14,3) -56.3367 -DE/DX = 0.0 ! ! D59 D(19,13,14,15) -154.9752 -DE/DX = 0.0 ! ! D60 D(19,13,14,20) 49.7264 -DE/DX = 0.0 ! ! D61 D(14,13,17,2) -69.8719 -DE/DX = 0.0 ! ! D62 D(14,13,17,16) 28.788 -DE/DX = 0.0 ! ! D63 D(14,13,17,23) -175.9255 -DE/DX = 0.0 ! ! D64 D(18,13,17,2) 177.3325 -DE/DX = 0.0 ! ! D65 D(18,13,17,16) -84.0075 -DE/DX = 0.0 ! ! D66 D(18,13,17,23) 71.2789 -DE/DX = 0.0 ! ! D67 D(19,13,17,2) 56.3168 -DE/DX = 0.0 ! ! D68 D(19,13,17,16) 154.9767 -DE/DX = 0.0 ! ! D69 D(19,13,17,23) -49.7368 -DE/DX = 0.0 ! ! D70 D(3,14,15,16) -74.7476 -DE/DX = 0.0 ! ! D71 D(3,14,15,21) 97.6506 -DE/DX = 0.0 ! ! D72 D(13,14,15,16) 19.1097 -DE/DX = 0.0 ! ! D73 D(13,14,15,21) -168.4921 -DE/DX = 0.0 ! ! D74 D(20,14,15,16) 174.1097 -DE/DX = 0.0 ! ! D75 D(20,14,15,21) -13.4922 -DE/DX = 0.0 ! ! D76 D(14,15,16,17) 0.0055 -DE/DX = 0.0 ! ! D77 D(14,15,16,22) 172.3708 -DE/DX = 0.0 ! ! D78 D(21,15,16,17) -172.3655 -DE/DX = 0.0 ! ! D79 D(21,15,16,22) -0.0001 -DE/DX = 0.0 ! ! D80 D(15,16,17,2) 74.767 -DE/DX = 0.0 ! ! D81 D(15,16,17,13) -19.1181 -DE/DX = 0.0 ! ! D82 D(15,16,17,23) -174.1065 -DE/DX = 0.0 ! ! D83 D(22,16,17,2) -97.6255 -DE/DX = 0.0 ! ! D84 D(22,16,17,13) 168.4894 -DE/DX = 0.0 ! ! D85 D(22,16,17,23) 13.501 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196406 -1.459781 -0.249255 2 6 0 -0.110326 -0.705622 -0.919409 3 6 0 -0.110470 0.705743 -0.919454 4 6 0 -1.196674 1.459707 -0.249343 5 6 0 -2.191442 0.671825 0.533258 6 6 0 -2.191317 -0.672060 0.533306 7 1 0 0.352690 -1.249010 -1.734933 8 1 0 0.352622 1.249223 -1.734879 9 1 0 -2.930871 1.255887 1.075562 10 1 0 -2.930633 -1.256229 1.075649 11 8 0 -1.305003 2.679800 -0.334981 12 8 0 -1.304439 -2.679900 -0.334818 13 6 0 1.154688 -0.000045 1.383939 14 6 0 1.548007 1.155398 0.496693 15 6 0 2.611731 0.699724 -0.301753 16 6 0 2.611546 -0.699518 -0.302025 17 6 0 1.547608 -1.155229 0.496155 18 1 0 1.823555 -0.000390 2.260454 19 1 0 0.129536 0.000067 1.753162 20 1 0 1.366949 2.194951 0.747394 21 1 0 3.242026 1.328972 -0.921302 22 1 0 3.241674 -1.328688 -0.921822 23 1 0 1.366314 -2.194838 0.746450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482373 0.000000 3 C 2.513547 1.411365 0.000000 4 C 2.919488 2.513521 1.482346 0.000000 5 C 2.479147 2.887671 2.538103 1.490901 0.000000 6 C 1.490891 2.538115 2.887694 2.479170 1.343885 7 H 2.156701 1.083852 2.168083 3.456104 3.912404 8 H 3.456193 2.168117 1.083855 2.156719 3.456891 9 H 3.484016 3.972770 3.498201 2.191884 1.087188 10 H 2.191883 3.498222 3.972794 3.484039 2.134943 11 O 4.141892 3.637291 2.380214 1.227882 2.360418 12 O 1.227877 2.380216 3.637299 4.141891 3.574127 13 C 3.213378 2.720939 2.721099 3.213626 3.517336 14 C 3.863600 2.866847 2.226703 2.860498 3.770764 15 C 4.378142 3.125075 2.791410 3.883848 4.875294 16 C 3.883462 2.791019 3.124955 4.378078 5.064284 17 C 2.859720 2.225918 2.866424 3.863255 4.161730 18 H 4.189108 3.787978 3.788257 4.189600 4.422135 19 H 2.810508 2.774557 2.774610 2.810589 2.706725 20 H 4.573966 3.657034 2.679344 2.847144 3.876585 21 H 5.284739 3.921459 3.409933 4.491177 5.663052 22 H 4.490666 3.409417 3.921197 5.284535 5.969762 23 H 2.845922 2.678305 3.656432 4.573424 4.573929 6 7 8 9 10 6 C 0.000000 7 H 3.456841 0.000000 8 H 3.912495 2.498233 0.000000 9 H 2.134938 4.995515 4.322031 0.000000 10 H 1.087188 4.321994 4.995610 2.512116 0.000000 11 O 3.574134 4.488136 2.598844 2.580815 4.486075 12 O 2.360426 2.598816 4.488210 4.486075 2.580845 13 C 3.517234 3.454052 3.454129 4.285354 4.285194 14 C 4.162150 3.491435 2.533311 4.517249 5.119507 15 C 5.064424 3.309809 2.731185 5.738184 6.036621 16 C 4.875041 2.730860 3.309592 6.036534 5.737914 17 C 3.770198 2.532662 3.490973 5.119176 4.516708 18 H 4.421921 4.436848 4.437101 5.058337 5.057984 19 H 2.706688 3.711712 3.711683 3.376731 3.376675 20 H 4.574587 4.364807 2.843403 4.411439 5.521558 21 H 5.970028 3.956798 3.002819 6.488256 6.983752 22 H 5.662681 3.002287 3.956426 6.983544 6.487875 23 H 3.875696 2.842409 4.364186 5.521016 4.410568 11 12 13 14 15 11 O 0.000000 12 O 5.359700 0.000000 13 C 4.023224 4.022817 0.000000 14 C 3.339933 4.851533 1.508958 0.000000 15 C 4.388919 5.172944 2.335425 1.405939 0.000000 16 C 5.173030 4.388385 2.335417 2.282495 1.399243 17 C 4.851353 3.339058 1.508972 2.310628 2.282514 18 H 4.869042 4.868220 1.102571 2.126646 2.770611 19 H 3.687711 3.687569 1.089617 2.219362 3.297498 20 H 2.923344 5.663185 2.295267 1.084575 2.210406 21 H 4.779538 6.089775 3.381922 2.215973 1.084926 22 H 6.089716 4.778859 3.381913 3.324362 2.212639 23 H 5.662819 2.921874 2.295276 3.364443 3.320886 16 17 18 19 20 16 C 0.000000 17 C 1.405962 0.000000 18 H 2.770561 2.126630 0.000000 19 H 3.297513 2.219393 1.768346 0.000000 20 H 3.320882 3.364441 2.705062 2.712983 0.000000 21 H 2.212642 3.324378 3.728650 4.313507 2.655255 22 H 1.084926 2.215989 3.728581 4.313530 4.326304 23 H 2.210403 1.084574 2.704973 2.713060 4.389789 21 22 23 21 H 0.000000 22 H 2.657661 0.000000 23 H 4.326307 2.655245 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 1.196406 1.459781 -0.249255 2 6 0 0.110326 0.705622 -0.919409 3 6 0 0.110470 -0.705743 -0.919454 4 6 0 1.196674 -1.459707 -0.249343 5 6 0 2.191442 -0.671825 0.533258 6 6 0 2.191317 0.672060 0.533306 7 1 0 -0.352690 1.249010 -1.734933 8 1 0 -0.352622 -1.249223 -1.734879 9 1 0 2.930871 -1.255887 1.075562 10 1 0 2.930633 1.256229 1.075649 11 8 0 1.305003 -2.679800 -0.334981 12 8 0 1.304439 2.679900 -0.334818 13 6 0 -1.154688 0.000045 1.383939 14 6 0 -1.548007 -1.155398 0.496693 15 6 0 -2.611731 -0.699724 -0.301753 16 6 0 -2.611546 0.699518 -0.302025 17 6 0 -1.547608 1.155229 0.496155 18 1 0 -1.823555 0.000390 2.260454 19 1 0 -0.129536 -0.000067 1.753162 20 1 0 -1.366949 -2.194951 0.747394 21 1 0 -3.242026 -1.328972 -0.921302 22 1 0 -3.241674 1.328688 -0.921822 23 1 0 -1.366314 2.194838 0.746450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239330 0.8866917 0.5915067 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C11H10O2|CAB14|16-N ov-2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.1 9640562,-1.45978118,-0.24925548|C,-0.1103261,-0.70562178,-0.91940897|C ,-0.11046952,0.70574345,-0.91945364|C,-1.19667395,1.45970702,-0.249343 32|C,-2.19144166,0.67182474,0.53325775|C,-2.19131719,-0.67205985,0.533 30552|H,0.3526901,-1.24900992,-1.73493341|H,0.35262217,1.24922294,-1.7 3487897|H,-2.93087122,1.25588664,1.07556217|H,-2.93063283,-1.25622913, 1.07564912|O,-1.30500333,2.67979977,-0.33498055|O,-1.30443938,-2.67989 975,-0.33481836|C,1.15468835,-0.00004514,1.38393865|C,1.5480073,1.1553 9845,0.49669306|C,2.61173134,0.69972423,-0.30175349|C,2.6115459,-0.699 51845,-0.30202541|C,1.54760773,-1.15522905,0.49615469|H,1.82355534,-0. 00038962,2.26045395|H,0.12953558,0.0000668,1.75316237|H,1.36694898,2.1 9495105,0.74739375|H,3.24202579,1.32897235,-0.92130189|H,3.24167428,-1 .32868818,-0.92182212|H,1.36631394,-2.19483782,0.74645014||Version=EM6 4W-G09RevD.01|State=1-A|HF=-575.5265349|RMSD=6.908e-009|RMSF=8.232e-00 6|Dipole=0.9880713,-0.00023,0.4584468|Polar=0.,0.,0.,0.,0.,0.|Quadrupo le=5.7356074,-10.4188712,4.6832638,0.0028512,-3.3828167,0.0014433|PG=C 01 [X(C11H10O2)]||@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 15 minutes 40.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 18:20:37 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Third Year TS\Exercise 2\631G TS exo Jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.19640562,-1.45978118,-0.24925548 C,0,-0.1103261,-0.70562178,-0.91940897 C,0,-0.11046952,0.70574345,-0.91945364 C,0,-1.19667395,1.45970702,-0.24934332 C,0,-2.19144166,0.67182474,0.53325775 C,0,-2.19131719,-0.67205985,0.53330552 H,0,0.3526901,-1.24900992,-1.73493341 H,0,0.35262217,1.24922294,-1.73487897 H,0,-2.93087122,1.25588664,1.07556217 H,0,-2.93063283,-1.25622913,1.07564912 O,0,-1.30500333,2.67979977,-0.33498055 O,0,-1.30443938,-2.67989975,-0.33481836 C,0,1.15468835,-0.00004514,1.38393865 C,0,1.5480073,1.15539845,0.49669306 C,0,2.61173134,0.69972423,-0.30175349 C,0,2.6115459,-0.69951845,-0.30202541 C,0,1.54760773,-1.15522905,0.49615469 H,0,1.82355534,-0.00038962,2.26045395 H,0,0.12953558,0.0000668,1.75316237 H,0,1.36694898,2.19495105,0.74739375 H,0,3.24202579,1.32897235,-0.92130189 H,0,3.24167428,-1.32868818,-0.92182212 H,0,1.36631394,-2.19483782,0.74645014 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4824 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4909 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2279 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4114 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0839 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2259 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4823 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0839 calculate D2E/DX2 analytically ! ! R9 R(3,14) 2.2267 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4909 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.2279 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3439 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0872 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0872 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.509 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.509 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.1026 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4059 calculate D2E/DX2 analytically ! ! R20 R(14,20) 1.0846 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.3992 calculate D2E/DX2 analytically ! ! R22 R(15,21) 1.0849 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.406 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.0849 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.0846 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.2207 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.5814 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.1907 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5767 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 113.4587 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 98.9429 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 120.0906 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 101.6588 calculate D2E/DX2 analytically ! ! A9 A(7,2,17) 93.3854 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5765 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 120.0935 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 101.6447 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 113.462 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 98.949 calculate D2E/DX2 analytically ! ! A15 A(8,3,14) 93.3816 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 117.2208 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 122.583 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 120.1889 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.8986 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 115.5778 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 122.4978 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.8974 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 115.5784 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 122.4984 calculate D2E/DX2 analytically ! ! A25 A(14,13,17) 99.9267 calculate D2E/DX2 analytically ! ! A26 A(14,13,18) 108.032 calculate D2E/DX2 analytically ! ! A27 A(14,13,19) 116.3849 calculate D2E/DX2 analytically ! ! A28 A(17,13,18) 108.0297 calculate D2E/DX2 analytically ! ! A29 A(17,13,19) 116.3865 calculate D2E/DX2 analytically ! ! A30 A(18,13,19) 107.54 calculate D2E/DX2 analytically ! ! A31 A(3,14,13) 91.4429 calculate D2E/DX2 analytically ! ! A32 A(3,14,15) 97.8679 calculate D2E/DX2 analytically ! ! A33 A(3,14,20) 102.4874 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 106.4368 calculate D2E/DX2 analytically ! ! A35 A(13,14,20) 123.6769 calculate D2E/DX2 analytically ! ! A36 A(15,14,20) 124.6269 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 108.9121 calculate D2E/DX2 analytically ! ! A38 A(14,15,21) 125.1609 calculate D2E/DX2 analytically ! ! A39 A(16,15,21) 125.4476 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 108.9121 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 125.4473 calculate D2E/DX2 analytically ! ! A42 A(17,16,22) 125.1604 calculate D2E/DX2 analytically ! ! A43 A(2,17,13) 91.4655 calculate D2E/DX2 analytically ! ! A44 A(2,17,16) 97.8821 calculate D2E/DX2 analytically ! ! A45 A(2,17,23) 102.4667 calculate D2E/DX2 analytically ! ! A46 A(13,17,16) 106.4344 calculate D2E/DX2 analytically ! ! A47 A(13,17,23) 123.6766 calculate D2E/DX2 analytically ! ! A48 A(16,17,23) 124.6246 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -6.2207 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -159.2471 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 103.0837 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 172.8018 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,7) 19.7754 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,17) -77.8938 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 6.3085 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -175.4966 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -172.7386 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,10) 5.4563 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.0008 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) -151.2698 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) 107.8335 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) 151.2567 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,8) -0.0139 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,14) -100.9106 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) -107.8341 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,8) 100.8953 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,14) -0.0014 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,13) -85.8621 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,16) 167.3249 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,23) 39.1491 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,13) 38.0741 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,16) -68.7389 calculate D2E/DX2 analytically ! ! D25 D(3,2,17,23) 163.0853 calculate D2E/DX2 analytically ! ! D26 D(7,2,17,13) 159.7445 calculate D2E/DX2 analytically ! ! D27 D(7,2,17,16) 52.9314 calculate D2E/DX2 analytically ! ! D28 D(7,2,17,23) -75.2443 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 6.2191 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,11) -172.8004 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,5) 159.2594 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,11) -19.7602 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,5) -103.0722 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,11) 77.9083 calculate D2E/DX2 analytically ! ! D35 D(2,3,14,13) -38.0712 calculate D2E/DX2 analytically ! ! D36 D(2,3,14,15) 68.7399 calculate D2E/DX2 analytically ! ! D37 D(2,3,14,20) -163.0801 calculate D2E/DX2 analytically ! ! D38 D(4,3,14,13) 85.8623 calculate D2E/DX2 analytically ! ! D39 D(4,3,14,15) -167.3265 calculate D2E/DX2 analytically ! ! D40 D(4,3,14,20) -39.1465 calculate D2E/DX2 analytically ! ! D41 D(8,3,14,13) -159.7407 calculate D2E/DX2 analytically ! ! D42 D(8,3,14,15) -52.9296 calculate D2E/DX2 analytically ! ! D43 D(8,3,14,20) 75.2504 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) -6.3073 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,9) 175.4973 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,6) 172.737 calculate D2E/DX2 analytically ! ! D47 D(11,4,5,9) -5.4584 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) -0.0006 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,10) -178.0701 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,1) 178.0694 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,10) -0.0001 calculate D2E/DX2 analytically ! ! D52 D(17,13,14,3) 69.8531 calculate D2E/DX2 analytically ! ! D53 D(17,13,14,15) -28.7854 calculate D2E/DX2 analytically ! ! D54 D(17,13,14,20) 175.9162 calculate D2E/DX2 analytically ! ! D55 D(18,13,14,3) -177.3531 calculate D2E/DX2 analytically ! ! D56 D(18,13,14,15) 84.0085 calculate D2E/DX2 analytically ! ! D57 D(18,13,14,20) -71.2899 calculate D2E/DX2 analytically ! ! D58 D(19,13,14,3) -56.3367 calculate D2E/DX2 analytically ! ! D59 D(19,13,14,15) -154.9752 calculate D2E/DX2 analytically ! ! D60 D(19,13,14,20) 49.7264 calculate D2E/DX2 analytically ! ! D61 D(14,13,17,2) -69.8719 calculate D2E/DX2 analytically ! ! D62 D(14,13,17,16) 28.788 calculate D2E/DX2 analytically ! ! D63 D(14,13,17,23) -175.9255 calculate D2E/DX2 analytically ! ! D64 D(18,13,17,2) 177.3325 calculate D2E/DX2 analytically ! ! D65 D(18,13,17,16) -84.0075 calculate D2E/DX2 analytically ! ! D66 D(18,13,17,23) 71.2789 calculate D2E/DX2 analytically ! ! D67 D(19,13,17,2) 56.3168 calculate D2E/DX2 analytically ! ! D68 D(19,13,17,16) 154.9767 calculate D2E/DX2 analytically ! ! D69 D(19,13,17,23) -49.7368 calculate D2E/DX2 analytically ! ! D70 D(3,14,15,16) -74.7476 calculate D2E/DX2 analytically ! ! D71 D(3,14,15,21) 97.6506 calculate D2E/DX2 analytically ! ! D72 D(13,14,15,16) 19.1097 calculate D2E/DX2 analytically ! ! D73 D(13,14,15,21) -168.4921 calculate D2E/DX2 analytically ! ! D74 D(20,14,15,16) 174.1097 calculate D2E/DX2 analytically ! ! D75 D(20,14,15,21) -13.4922 calculate D2E/DX2 analytically ! ! D76 D(14,15,16,17) 0.0055 calculate D2E/DX2 analytically ! ! D77 D(14,15,16,22) 172.3708 calculate D2E/DX2 analytically ! ! D78 D(21,15,16,17) -172.3655 calculate D2E/DX2 analytically ! ! D79 D(21,15,16,22) -0.0001 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,2) 74.767 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,13) -19.1181 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,23) -174.1065 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,2) -97.6255 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,13) 168.4894 calculate D2E/DX2 analytically ! ! D85 D(22,16,17,23) 13.501 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196406 -1.459781 -0.249255 2 6 0 -0.110326 -0.705622 -0.919409 3 6 0 -0.110470 0.705743 -0.919454 4 6 0 -1.196674 1.459707 -0.249343 5 6 0 -2.191442 0.671825 0.533258 6 6 0 -2.191317 -0.672060 0.533306 7 1 0 0.352690 -1.249010 -1.734933 8 1 0 0.352622 1.249223 -1.734879 9 1 0 -2.930871 1.255887 1.075562 10 1 0 -2.930633 -1.256229 1.075649 11 8 0 -1.305003 2.679800 -0.334981 12 8 0 -1.304439 -2.679900 -0.334818 13 6 0 1.154688 -0.000045 1.383939 14 6 0 1.548007 1.155398 0.496693 15 6 0 2.611731 0.699724 -0.301753 16 6 0 2.611546 -0.699518 -0.302025 17 6 0 1.547608 -1.155229 0.496155 18 1 0 1.823555 -0.000390 2.260454 19 1 0 0.129536 0.000067 1.753162 20 1 0 1.366949 2.194951 0.747394 21 1 0 3.242026 1.328972 -0.921302 22 1 0 3.241674 -1.328688 -0.921822 23 1 0 1.366314 -2.194838 0.746450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482373 0.000000 3 C 2.513547 1.411365 0.000000 4 C 2.919488 2.513521 1.482346 0.000000 5 C 2.479147 2.887671 2.538103 1.490901 0.000000 6 C 1.490891 2.538115 2.887694 2.479170 1.343885 7 H 2.156701 1.083852 2.168083 3.456104 3.912404 8 H 3.456193 2.168117 1.083855 2.156719 3.456891 9 H 3.484016 3.972770 3.498201 2.191884 1.087188 10 H 2.191883 3.498222 3.972794 3.484039 2.134943 11 O 4.141892 3.637291 2.380214 1.227882 2.360418 12 O 1.227877 2.380216 3.637299 4.141891 3.574127 13 C 3.213378 2.720939 2.721099 3.213626 3.517336 14 C 3.863600 2.866847 2.226703 2.860498 3.770764 15 C 4.378142 3.125075 2.791410 3.883848 4.875294 16 C 3.883462 2.791019 3.124955 4.378078 5.064284 17 C 2.859720 2.225918 2.866424 3.863255 4.161730 18 H 4.189108 3.787978 3.788257 4.189600 4.422135 19 H 2.810508 2.774557 2.774610 2.810589 2.706725 20 H 4.573966 3.657034 2.679344 2.847144 3.876585 21 H 5.284739 3.921459 3.409933 4.491177 5.663052 22 H 4.490666 3.409417 3.921197 5.284535 5.969762 23 H 2.845922 2.678305 3.656432 4.573424 4.573929 6 7 8 9 10 6 C 0.000000 7 H 3.456841 0.000000 8 H 3.912495 2.498233 0.000000 9 H 2.134938 4.995515 4.322031 0.000000 10 H 1.087188 4.321994 4.995610 2.512116 0.000000 11 O 3.574134 4.488136 2.598844 2.580815 4.486075 12 O 2.360426 2.598816 4.488210 4.486075 2.580845 13 C 3.517234 3.454052 3.454129 4.285354 4.285194 14 C 4.162150 3.491435 2.533311 4.517249 5.119507 15 C 5.064424 3.309809 2.731185 5.738184 6.036621 16 C 4.875041 2.730860 3.309592 6.036534 5.737914 17 C 3.770198 2.532662 3.490973 5.119176 4.516708 18 H 4.421921 4.436848 4.437101 5.058337 5.057984 19 H 2.706688 3.711712 3.711683 3.376731 3.376675 20 H 4.574587 4.364807 2.843403 4.411439 5.521558 21 H 5.970028 3.956798 3.002819 6.488256 6.983752 22 H 5.662681 3.002287 3.956426 6.983544 6.487875 23 H 3.875696 2.842409 4.364186 5.521016 4.410568 11 12 13 14 15 11 O 0.000000 12 O 5.359700 0.000000 13 C 4.023224 4.022817 0.000000 14 C 3.339933 4.851533 1.508958 0.000000 15 C 4.388919 5.172944 2.335425 1.405939 0.000000 16 C 5.173030 4.388385 2.335417 2.282495 1.399243 17 C 4.851353 3.339058 1.508972 2.310628 2.282514 18 H 4.869042 4.868220 1.102571 2.126646 2.770611 19 H 3.687711 3.687569 1.089617 2.219362 3.297498 20 H 2.923344 5.663185 2.295267 1.084575 2.210406 21 H 4.779538 6.089775 3.381922 2.215973 1.084926 22 H 6.089716 4.778859 3.381913 3.324362 2.212639 23 H 5.662819 2.921874 2.295276 3.364443 3.320886 16 17 18 19 20 16 C 0.000000 17 C 1.405962 0.000000 18 H 2.770561 2.126630 0.000000 19 H 3.297513 2.219393 1.768346 0.000000 20 H 3.320882 3.364441 2.705062 2.712983 0.000000 21 H 2.212642 3.324378 3.728650 4.313507 2.655255 22 H 1.084926 2.215989 3.728581 4.313530 4.326304 23 H 2.210403 1.084574 2.704973 2.713060 4.389789 21 22 23 21 H 0.000000 22 H 2.657661 0.000000 23 H 4.326307 2.655245 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 1.196406 1.459781 -0.249255 2 6 0 0.110326 0.705622 -0.919409 3 6 0 0.110470 -0.705743 -0.919454 4 6 0 1.196674 -1.459707 -0.249343 5 6 0 2.191442 -0.671825 0.533258 6 6 0 2.191317 0.672060 0.533306 7 1 0 -0.352690 1.249010 -1.734933 8 1 0 -0.352622 -1.249223 -1.734879 9 1 0 2.930871 -1.255887 1.075562 10 1 0 2.930633 1.256229 1.075649 11 8 0 1.305003 -2.679800 -0.334981 12 8 0 1.304439 2.679900 -0.334818 13 6 0 -1.154688 0.000045 1.383939 14 6 0 -1.548007 -1.155398 0.496693 15 6 0 -2.611731 -0.699724 -0.301753 16 6 0 -2.611546 0.699518 -0.302025 17 6 0 -1.547608 1.155229 0.496155 18 1 0 -1.823555 0.000390 2.260454 19 1 0 -0.129536 -0.000067 1.753162 20 1 0 -1.366949 -2.194951 0.747394 21 1 0 -3.242026 -1.328972 -0.921302 22 1 0 -3.241674 1.328688 -0.921822 23 1 0 -1.366314 2.194838 0.746450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239330 0.8866917 0.5915067 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.260878960567 2.758586645275 -0.471024594116 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 2.260878960567 2.758586645275 -0.471024594116 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 2.260878960567 2.758586645275 -0.471024594116 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.260878960567 2.758586645275 -0.471024594116 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.208486111112 1.333431916026 -1.737431157213 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.208486111112 1.333431916026 -1.737431157213 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.208486111112 1.333431916026 -1.737431157213 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.208486111112 1.333431916026 -1.737431157213 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.208757139153 -1.333661842151 -1.737515571279 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.208757139153 -1.333661842151 -1.737515571279 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.208757139153 -1.333661842151 -1.737515571279 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.208757139153 -1.333661842151 -1.737515571279 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.261386038060 -2.758446500915 -0.471190587659 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.261386038060 -2.758446500915 -0.471190587659 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.261386038060 -2.758446500915 -0.471190587659 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.261386038060 -2.758446500915 -0.471190587659 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 4.141224573834 -1.269564764281 1.007711105944 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 4.141224573834 -1.269564764281 1.007711105944 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 4.141224573834 -1.269564764281 1.007711105944 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 4.141224573834 -1.269564764281 1.007711105944 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 4.140989356271 1.270009065024 1.007801378162 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 4.140989356271 1.270009065024 1.007801378162 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 4.140989356271 1.270009065024 1.007801378162 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 4.140989356271 1.270009065024 1.007801378162 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.666487703332 2.360286683329 -3.278549003488 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.666487703332 2.360286683329 -3.278549003488 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.666359328007 -2.360689238246 -3.278446126797 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.666359328007 -2.360689238246 -3.278446126797 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.538543938250 -2.373281798090 2.032517940398 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.538543938250 -2.373281798090 2.032517940398 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 5.538093440173 2.373929021312 2.032682252085 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 5.538093440173 2.373929021312 2.032682252085 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 2.466098901448 -5.064087654865 -0.633021499138 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 2.466098901448 -5.064087654865 -0.633021499138 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 2.466098901448 -5.064087654865 -0.633021499138 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 2.466098901448 -5.064087654865 -0.633021499138 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 2.465033177031 5.064276592493 -0.632715004457 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 2.465033177031 5.064276592493 -0.632715004457 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 2.465033177031 5.064276592493 -0.632715004457 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 2.465033177031 5.064276592493 -0.632715004457 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -2.182044751772 0.000085297510 2.615265033421 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 -2.182044751772 0.000085297510 2.615265033421 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 -2.182044751772 0.000085297510 2.615265033421 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -2.182044751772 0.000085297510 2.615265033421 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -2.925309847265 -2.183386650569 0.938613855710 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 -2.925309847265 -2.183386650569 0.938613855710 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 -2.925309847265 -2.183386650569 0.938613855710 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -2.925309847265 -2.183386650569 0.938613855710 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -4.935456964968 -1.322287171605 -0.570231455537 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 -4.935456964968 -1.322287171605 -0.570231455537 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 -4.935456964968 -1.322287171605 -0.570231455537 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -4.935456964968 -1.322287171605 -0.570231455537 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 174 - 174 -4.935106537642 1.321898287040 -0.570745309867 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 -4.935106537642 1.321898287040 -0.570745309867 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 -4.935106537642 1.321898287040 -0.570745309867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 183 - 188 -4.935106537642 1.321898287040 -0.570745309867 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 189 - 189 -2.924554775155 2.183066519546 0.937596483852 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 58 SP 3 bf 190 - 193 -2.924554775155 2.183066519546 0.937596483852 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 59 SP 1 bf 194 - 197 -2.924554775155 2.183066519546 0.937596483852 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 198 - 203 -2.924554775155 2.183066519546 0.937596483852 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 204 - 204 -3.446020182200 0.000736268700 4.271638901705 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 205 - 205 -3.446020182200 0.000736268700 4.271638901705 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 63 S 3 bf 206 - 206 -0.244786772102 -0.000126235877 3.312996745986 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 64 S 1 bf 207 - 207 -0.244786772102 -0.000126235877 3.312996745986 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 65 S 3 bf 208 - 208 -2.583159205792 -4.147856364847 1.412369501136 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 66 S 1 bf 209 - 209 -2.583159205792 -4.147856364847 1.412369501136 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 67 S 3 bf 210 - 210 -6.126540856976 -2.511393789610 -1.741008257605 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 68 S 1 bf 211 - 211 -6.126540856976 -2.511393789610 -1.741008257605 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 69 S 3 bf 212 - 212 -6.125876605970 2.510856766270 -1.741991349831 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 -6.125876605970 2.510856766270 -1.741991349831 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 -2.581959165055 4.147642380644 1.410586336660 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 -2.581959165055 4.147642380644 1.410586336660 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 767.4878593540 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= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\631G TS exo Jmol.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) = -575.526534883 A.U. after 1 cycles NFock= 1 Conv=0.33D-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= 2.90D+02 1.07D+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= 6.06D+01 1.39D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.67D+00 2.00D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.36D-02 2.51D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.91D-05 1.04D-03. 61 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.95D-08 2.07D-05. 11 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 2.36D-11 5.92D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.67D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 419 with 72 vectors. Isotropic polarizability for W= 0.000000 121.06 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 -- -19.13736 -19.13733 -10.27827 -10.27825 -10.22333 Alpha occ. eigenvalues -- -10.22332 -10.21700 -10.21619 -10.20898 -10.20799 Alpha occ. eigenvalues -- -10.20749 -10.20657 -10.20603 -1.03518 -1.03314 Alpha occ. eigenvalues -- -0.88725 -0.83575 -0.76864 -0.72795 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54806 Alpha occ. eigenvalues -- -0.53574 -0.49168 -0.48629 -0.47397 -0.46922 Alpha occ. eigenvalues -- -0.44179 -0.41913 -0.40926 -0.40532 -0.39947 Alpha occ. eigenvalues -- -0.39484 -0.38957 -0.38867 -0.38103 -0.37271 Alpha occ. eigenvalues -- -0.33444 -0.28741 -0.25598 -0.25576 -0.25008 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03684 -0.01299 0.03531 0.06750 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12824 0.13237 0.13536 Alpha virt. eigenvalues -- 0.15171 0.15589 0.15962 0.17004 0.17079 Alpha virt. eigenvalues -- 0.18745 0.19215 0.21097 0.22012 0.25351 Alpha virt. eigenvalues -- 0.28249 0.29461 0.29981 0.32263 0.34274 Alpha virt. eigenvalues -- 0.36389 0.39855 0.45833 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49606 0.52000 0.52127 0.53037 0.53641 Alpha virt. eigenvalues -- 0.55466 0.57274 0.57829 0.58671 0.59285 Alpha virt. eigenvalues -- 0.61079 0.62470 0.63899 0.65215 0.65499 Alpha virt. eigenvalues -- 0.67641 0.67942 0.68509 0.72186 0.73957 Alpha virt. eigenvalues -- 0.73980 0.78866 0.79701 0.80345 0.81980 Alpha virt. eigenvalues -- 0.82479 0.82489 0.82717 0.83430 0.84799 Alpha virt. eigenvalues -- 0.86109 0.88185 0.88398 0.89341 0.91001 Alpha virt. eigenvalues -- 0.91387 0.93182 0.94842 0.98567 1.01503 Alpha virt. eigenvalues -- 1.02554 1.03784 1.04649 1.05893 1.06133 Alpha virt. eigenvalues -- 1.09491 1.11591 1.14931 1.16924 1.20944 Alpha virt. eigenvalues -- 1.22201 1.22412 1.23075 1.27285 1.32105 Alpha virt. eigenvalues -- 1.32560 1.39184 1.40227 1.40936 1.43473 Alpha virt. eigenvalues -- 1.44656 1.46104 1.47069 1.51418 1.52259 Alpha virt. eigenvalues -- 1.58376 1.63781 1.64466 1.66246 1.70207 Alpha virt. eigenvalues -- 1.77005 1.77204 1.79797 1.82734 1.83856 Alpha virt. eigenvalues -- 1.84605 1.87607 1.89136 1.89567 1.89791 Alpha virt. eigenvalues -- 1.90942 1.93124 1.95698 1.98323 1.98963 Alpha virt. eigenvalues -- 2.03349 2.05073 2.06063 2.07008 2.07438 Alpha virt. eigenvalues -- 2.09047 2.11479 2.13012 2.17998 2.18849 Alpha virt. eigenvalues -- 2.22716 2.25615 2.25654 2.28318 2.30651 Alpha virt. eigenvalues -- 2.32434 2.37548 2.37588 2.40378 2.45158 Alpha virt. eigenvalues -- 2.45286 2.52408 2.57312 2.58326 2.59382 Alpha virt. eigenvalues -- 2.61405 2.62376 2.63838 2.66182 2.66452 Alpha virt. eigenvalues -- 2.69005 2.71289 2.76346 2.84389 2.92097 Alpha virt. eigenvalues -- 2.95087 2.96444 2.97526 3.02387 3.18323 Alpha virt. eigenvalues -- 3.25168 4.03091 4.03771 4.10314 4.16793 Alpha virt. eigenvalues -- 4.22064 4.31874 4.35930 4.36357 4.46111 Alpha virt. eigenvalues -- 4.52091 4.63741 4.64165 4.90995 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13736 -19.13733 -10.27827 -10.27825 -10.22333 1 1 C 1S -0.00006 0.00003 0.97605 0.18292 -0.00002 2 2S 0.00025 0.00013 0.04869 0.00877 -0.00002 3 2PX -0.00002 0.00001 -0.00001 -0.00001 -0.00018 4 2PY 0.00005 -0.00002 0.00052 0.00015 -0.00009 5 2PZ 0.00002 0.00000 0.00004 0.00003 0.00000 6 3S -0.00185 -0.00072 -0.01529 0.00027 0.00061 7 3PX -0.00069 -0.00002 0.00147 0.00015 -0.00108 8 3PY -0.00641 0.00093 0.01063 -0.00138 -0.00153 9 3PZ 0.00032 -0.00016 -0.00067 0.00017 -0.00024 10 4XX -0.00006 0.00001 -0.00899 -0.00175 0.00016 11 4YY -0.00096 0.00004 -0.00792 -0.00162 0.00010 12 4ZZ -0.00011 0.00004 -0.00899 -0.00180 0.00003 13 4XY -0.00009 0.00000 0.00013 0.00002 0.00005 14 4XZ 0.00004 -0.00003 0.00006 0.00007 -0.00001 15 4YZ 0.00005 0.00000 -0.00010 -0.00003 -0.00004 16 2 C 1S 0.00005 0.00001 0.00184 0.00037 0.00030 17 2S 0.00030 0.00001 -0.00049 0.00000 0.00118 18 2PX -0.00005 0.00003 -0.00012 -0.00011 0.00002 19 2PY -0.00003 -0.00009 -0.00003 0.00014 0.00012 20 2PZ 0.00006 0.00000 -0.00011 -0.00002 0.00012 21 3S -0.00325 0.00170 0.01078 -0.00313 -0.00811 22 3PX -0.00110 0.00022 0.00410 -0.00071 0.00068 23 3PY 0.00141 -0.00072 -0.00245 0.00145 0.00132 24 3PZ -0.00143 0.00041 0.00331 -0.00074 -0.00289 25 4XX 0.00002 0.00001 -0.00030 -0.00004 0.00010 26 4YY 0.00000 0.00004 -0.00028 -0.00005 0.00029 27 4ZZ 0.00009 0.00003 -0.00031 -0.00007 0.00017 28 4XY 0.00000 0.00002 -0.00021 -0.00003 -0.00003 29 4XZ -0.00004 -0.00001 -0.00001 0.00000 0.00014 30 4YZ -0.00001 -0.00002 -0.00010 0.00000 0.00004 31 3 C 1S 0.00000 0.00005 -0.00032 0.00184 -0.00031 32 2S -0.00002 0.00030 0.00018 -0.00046 -0.00123 33 2PX 0.00004 -0.00004 -0.00006 -0.00016 -0.00002 34 2PY 0.00009 0.00003 -0.00014 -0.00002 0.00012 35 2PZ 0.00000 0.00006 0.00002 -0.00011 -0.00012 36 3S 0.00192 -0.00312 -0.00682 0.00891 0.00831 37 3PX 0.00030 -0.00108 -0.00214 0.00357 -0.00071 38 3PY 0.00082 -0.00136 -0.00224 0.00177 0.00129 39 3PZ 0.00051 -0.00139 -0.00189 0.00282 0.00294 40 4XX 0.00001 0.00002 0.00007 -0.00029 -0.00010 41 4YY 0.00004 0.00000 0.00006 -0.00028 -0.00030 42 4ZZ 0.00003 0.00009 0.00005 -0.00031 -0.00018 43 4XY -0.00002 0.00000 -0.00005 0.00021 -0.00003 44 4XZ -0.00001 -0.00004 0.00001 -0.00001 -0.00015 45 4YZ 0.00002 0.00001 -0.00004 0.00010 0.00004 46 4 C 1S 0.00003 -0.00005 -0.18308 0.97602 0.00002 47 2S 0.00011 0.00025 -0.00947 0.04856 0.00002 48 2PX 0.00001 -0.00002 0.00000 -0.00001 0.00018 49 2PY 0.00002 -0.00004 0.00005 -0.00054 -0.00009 50 2PZ 0.00000 0.00002 0.00001 0.00005 0.00000 51 3S -0.00058 -0.00190 0.00579 -0.01415 -0.00060 52 3PX 0.00002 -0.00069 -0.00039 0.00143 0.00113 53 3PY -0.00138 0.00633 0.00514 -0.00941 -0.00159 54 3PZ -0.00018 0.00031 0.00040 -0.00057 0.00026 55 4XX 0.00001 -0.00006 0.00162 -0.00902 -0.00016 56 4YY 0.00011 -0.00095 0.00135 -0.00797 -0.00009 57 4ZZ 0.00005 -0.00011 0.00158 -0.00903 -0.00003 58 4XY -0.00001 0.00009 0.00003 -0.00013 0.00005 59 4XZ -0.00003 0.00003 0.00005 0.00008 0.00001 60 4YZ 0.00000 -0.00005 -0.00001 0.00010 -0.00004 61 5 C 1S 0.00001 0.00002 -0.00032 0.00200 0.00011 62 2S 0.00001 0.00019 0.00021 -0.00043 0.00005 63 2PX -0.00003 0.00000 -0.00002 0.00019 -0.00004 64 2PY 0.00009 0.00005 -0.00013 0.00001 -0.00002 65 2PZ -0.00002 0.00000 0.00003 0.00017 -0.00003 66 3S 0.00208 -0.00225 -0.00794 0.00853 0.00051 67 3PX -0.00052 0.00141 0.00280 -0.00396 0.00005 68 3PY 0.00070 -0.00162 -0.00265 0.00248 0.00093 69 3PZ -0.00033 0.00093 0.00178 -0.00271 0.00013 70 4XX 0.00002 -0.00002 0.00007 -0.00029 0.00003 71 4YY 0.00005 -0.00008 0.00013 -0.00033 0.00003 72 4ZZ 0.00003 0.00002 0.00009 -0.00034 0.00004 73 4XY 0.00001 -0.00001 0.00006 -0.00017 0.00001 74 4XZ -0.00001 -0.00005 0.00003 -0.00004 0.00000 75 4YZ 0.00002 -0.00001 0.00004 -0.00017 -0.00001 76 6 C 1S 0.00002 0.00001 0.00198 0.00042 -0.00010 77 2S 0.00019 0.00002 -0.00047 0.00004 -0.00005 78 2PX 0.00000 -0.00003 0.00019 0.00005 0.00003 79 2PY -0.00004 -0.00009 -0.00006 0.00012 -0.00002 80 2PZ 0.00000 -0.00002 0.00015 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2PX 0.63959 19 2PY 0.75035 20 2PZ 0.66105 21 3S 0.61617 22 3PX 0.31609 23 3PY 0.19009 24 3PZ 0.35146 25 4XX -0.01128 26 4YY 0.00194 27 4ZZ -0.00625 28 4XY 0.00870 29 4XZ 0.00525 30 4YZ 0.00961 31 3 C 1S 1.99267 32 2S 0.69752 33 2PX 0.63962 34 2PY 0.75033 35 2PZ 0.66103 36 3S 0.61612 37 3PX 0.31610 38 3PY 0.19006 39 3PZ 0.35147 40 4XX -0.01128 41 4YY 0.00194 42 4ZZ -0.00626 43 4XY 0.00870 44 4XZ 0.00525 45 4YZ 0.00960 46 4 C 1S 1.99233 47 2S 0.72859 48 2PX 0.66085 49 2PY 0.73742 50 2PZ 0.57482 51 3S 0.38514 52 3PX 0.15525 53 3PY 0.02522 54 3PZ 0.23248 55 4XX -0.01075 56 4YY 0.01155 57 4ZZ -0.01910 58 4XY 0.03260 59 4XZ 0.00524 60 4YZ 0.02440 61 5 C 1S 1.99202 62 2S 0.71540 63 2PX 0.66493 64 2PY 0.78494 65 2PZ 0.60994 66 3S 0.57186 67 3PX 0.29892 68 3PY 0.17655 69 3PZ 0.34600 70 4XX -0.00554 71 4YY 0.00401 72 4ZZ -0.01446 73 4XY 0.01135 74 4XZ 0.00470 75 4YZ 0.00880 76 6 C 1S 1.99202 77 2S 0.71540 78 2PX 0.66493 79 2PY 0.78493 80 2PZ 0.60996 81 3S 0.57184 82 3PX 0.29892 83 3PY 0.17655 84 3PZ 0.34600 85 4XX -0.00554 86 4YY 0.00401 87 4ZZ -0.01446 88 4XY 0.01135 89 4XZ 0.00470 90 4YZ 0.00880 91 7 H 1S 0.52858 92 2S 0.30806 93 8 H 1S 0.52857 94 2S 0.30809 95 9 H 1S 0.52716 96 2S 0.31105 97 10 H 1S 0.52716 98 2S 0.31106 99 11 O 1S 1.99244 100 2S 0.90618 101 2PX 1.03001 102 2PY 0.91901 103 2PZ 0.90991 104 3S 1.06528 105 3PX 0.64636 106 3PY 0.44313 107 3PZ 0.58712 108 4XX -0.01416 109 4YY -0.00029 110 4ZZ -0.01180 111 4XY 0.00789 112 4XZ 0.00024 113 4YZ 0.00904 114 12 O 1S 1.99244 115 2S 0.90618 116 2PX 1.03000 117 2PY 0.91902 118 2PZ 0.90991 119 3S 1.06530 120 3PX 0.64636 121 3PY 0.44311 122 3PZ 0.58711 123 4XX -0.01416 124 4YY -0.00029 125 4ZZ -0.01180 126 4XY 0.00789 127 4XZ 0.00024 128 4YZ 0.00904 129 13 C 1S 1.99220 130 2S 0.68619 131 2PX 0.73581 132 2PY 0.67646 133 2PZ 0.71076 134 3S 0.59783 135 3PX 0.35506 136 3PY 0.25504 137 3PZ 0.27521 138 4XX 0.00817 139 4YY -0.00785 140 4ZZ 0.00045 141 4XY 0.00609 142 4XZ 0.01175 143 4YZ 0.01008 144 14 C 1S 1.99268 145 2S 0.71017 146 2PX 0.63471 147 2PY 0.74987 148 2PZ 0.62109 149 3S 0.61796 150 3PX 0.30495 151 3PY 0.23005 152 3PZ 0.27443 153 4XX -0.01241 154 4YY 0.01450 155 4ZZ -0.01225 156 4XY 0.00565 157 4XZ 0.00618 158 4YZ 0.00832 159 15 C 1S 1.99202 160 2S 0.71244 161 2PX 0.66167 162 2PY 0.75218 163 2PZ 0.65508 164 3S 0.51496 165 3PX 0.26490 166 3PY 0.20135 167 3PZ 0.32587 168 4XX -0.00671 169 4YY 0.00277 170 4ZZ -0.01065 171 4XY 0.00965 172 4XZ 0.00627 173 4YZ 0.00894 174 16 C 1S 1.99202 175 2S 0.71243 176 2PX 0.66167 177 2PY 0.75218 178 2PZ 0.65507 179 3S 0.51498 180 3PX 0.26486 181 3PY 0.20137 182 3PZ 0.32588 183 4XX -0.00671 184 4YY 0.00276 185 4ZZ -0.01065 186 4XY 0.00964 187 4XZ 0.00627 188 4YZ 0.00894 189 17 C 1S 1.99268 190 2S 0.71015 191 2PX 0.63474 192 2PY 0.74987 193 2PZ 0.62108 194 3S 0.61801 195 3PX 0.30490 196 3PY 0.23014 197 3PZ 0.27439 198 4XX -0.01240 199 4YY 0.01450 200 4ZZ -0.01225 201 4XY 0.00565 202 4XZ 0.00618 203 4YZ 0.00832 204 18 H 1S 0.51601 205 2S 0.30093 206 19 H 1S 0.52765 207 2S 0.30732 208 20 H 1S 0.52646 209 2S 0.30582 210 21 H 1S 0.52923 211 2S 0.32573 212 22 H 1S 0.52923 213 2S 0.32574 214 23 H 1S 0.52646 215 2S 0.30579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.407523 0.350896 -0.006525 -0.018526 -0.015872 0.372395 2 C 0.350896 5.421774 0.303599 -0.006520 -0.001140 -0.109480 3 C -0.006525 0.303599 5.421625 0.350988 -0.109491 -0.001139 4 C -0.018526 -0.006520 0.350988 4.407445 0.372355 -0.015871 5 C -0.015872 -0.001140 -0.109491 0.372355 5.250471 0.415604 6 C 0.372395 -0.109480 -0.001139 -0.015871 0.415604 5.250421 7 H -0.031539 0.351084 -0.030750 0.002515 -0.000556 0.006352 8 H 0.002516 -0.030758 0.351070 -0.031533 0.006353 -0.000556 9 H 0.003337 -0.000713 0.006805 -0.031635 0.342213 -0.034473 10 H -0.031639 0.006804 -0.000713 0.003336 -0.034469 0.342216 11 O -0.000067 0.005180 -0.073555 0.509334 -0.066251 0.005981 12 O 0.509302 -0.073559 0.005180 -0.000067 0.005980 -0.066247 13 C -0.005192 -0.012467 -0.012445 -0.005187 -0.003432 -0.003430 14 C 0.000200 -0.031456 0.100125 -0.002293 -0.000191 -0.000595 15 C 0.000426 -0.024378 -0.007236 0.000362 0.000027 -0.000022 16 C 0.000364 -0.007288 -0.024398 0.000426 -0.000022 0.000027 17 C -0.002312 0.100181 -0.031494 0.000199 -0.000596 -0.000194 18 H 0.000065 0.003331 0.003329 0.000066 -0.000002 -0.000002 19 H -0.000044 -0.004801 -0.004803 -0.000044 0.008235 0.008236 20 H 0.000022 0.001402 -0.018287 0.000712 0.000269 -0.000072 21 H 0.000006 -0.000167 -0.000247 -0.000049 0.000002 0.000000 22 H -0.000049 -0.000248 -0.000167 0.000006 0.000000 0.000002 23 H 0.000713 -0.018333 0.001406 0.000022 -0.000072 0.000270 7 8 9 10 11 12 1 C -0.031539 0.002516 0.003337 -0.031639 -0.000067 0.509302 2 C 0.351084 -0.030758 -0.000713 0.006804 0.005180 -0.073559 3 C -0.030750 0.351070 0.006805 -0.000713 -0.073555 0.005180 4 C 0.002515 -0.031533 -0.031635 0.003336 0.509334 -0.000067 5 C -0.000556 0.006353 0.342213 -0.034469 -0.066251 0.005980 6 C 0.006352 -0.000556 -0.034473 0.342216 0.005981 -0.066247 7 H 0.553882 -0.006310 0.000016 -0.000153 -0.000054 0.001896 8 H -0.006310 0.553892 -0.000153 0.000016 0.001894 -0.000054 9 H 0.000016 -0.000153 0.557603 -0.006676 0.001936 -0.000069 10 H -0.000153 0.000016 -0.006676 0.557606 -0.000069 0.001936 11 O -0.000054 0.001894 0.001936 -0.000069 8.105462 0.000000 12 O 0.001896 -0.000054 -0.000069 0.001936 0.000000 8.105471 13 C 0.001303 0.001298 0.000007 0.000007 -0.000165 -0.000165 14 C 0.000949 -0.010110 -0.000003 0.000003 -0.004454 0.000015 15 C -0.000267 -0.003042 0.000000 0.000001 0.000081 -0.000001 16 C -0.003054 -0.000265 0.000001 0.000000 -0.000001 0.000081 17 C -0.010138 0.000949 0.000003 -0.000003 0.000015 -0.004467 18 H -0.000033 -0.000033 -0.000001 -0.000001 -0.000012 -0.000012 19 H 0.000173 0.000173 0.000023 0.000023 -0.000123 -0.000123 20 H -0.000059 0.000399 -0.000011 0.000001 0.005230 0.000000 21 H -0.000030 0.001006 0.000000 0.000000 0.000001 0.000000 22 H 0.001007 -0.000030 0.000000 0.000000 0.000000 0.000001 23 H 0.000400 -0.000059 0.000001 -0.000011 0.000000 0.005252 13 14 15 16 17 18 1 C -0.005192 0.000200 0.000426 0.000364 -0.002312 0.000065 2 C -0.012467 -0.031456 -0.024378 -0.007288 0.100181 0.003331 3 C -0.012445 0.100125 -0.007236 -0.024398 -0.031494 0.003329 4 C -0.005187 -0.002293 0.000362 0.000426 0.000199 0.000066 5 C -0.003432 -0.000191 0.000027 -0.000022 -0.000596 -0.000002 6 C -0.003430 -0.000595 -0.000022 0.000027 -0.000194 -0.000002 7 H 0.001303 0.000949 -0.000267 -0.003054 -0.010138 -0.000033 8 H 0.001298 -0.010110 -0.003042 -0.000265 0.000949 -0.000033 9 H 0.000007 -0.000003 0.000000 0.000001 0.000003 -0.000001 10 H 0.000007 0.000003 0.000001 0.000000 -0.000003 -0.000001 11 O -0.000165 -0.004454 0.000081 -0.000001 0.000015 -0.000012 12 O -0.000165 0.000015 -0.000001 0.000081 -0.004467 -0.000012 13 C 5.114928 0.366956 -0.070143 -0.070153 0.366932 0.350659 14 C 0.366956 5.066994 0.520177 -0.050003 -0.073450 -0.029552 15 C -0.070143 0.520177 4.897131 0.533620 -0.050002 -0.001911 16 C -0.070153 -0.050003 0.533620 4.897251 0.520142 -0.001909 17 C 0.366932 -0.073450 -0.050002 0.520142 5.067188 -0.029548 18 H 0.350659 -0.029552 -0.001911 -0.001909 -0.029548 0.552815 19 H 0.361440 -0.033221 0.005170 0.005171 -0.033224 -0.029099 20 H -0.040179 0.363860 -0.038377 0.006748 0.005233 -0.000432 21 H 0.006414 -0.049468 0.369830 -0.047484 0.006183 -0.000173 22 H 0.006413 0.006184 -0.047482 0.369829 -0.049466 -0.000173 23 H -0.040169 0.005233 0.006748 -0.038371 0.363837 -0.000433 19 20 21 22 23 1 C -0.000044 0.000022 0.000006 -0.000049 0.000713 2 C -0.004801 0.001402 -0.000167 -0.000248 -0.018333 3 C -0.004803 -0.018287 -0.000247 -0.000167 0.001406 4 C -0.000044 0.000712 -0.000049 0.000006 0.000022 5 C 0.008235 0.000269 0.000002 0.000000 -0.000072 6 C 0.008236 -0.000072 0.000000 0.000002 0.000270 7 H 0.000173 -0.000059 -0.000030 0.001007 0.000400 8 H 0.000173 0.000399 0.001006 -0.000030 -0.000059 9 H 0.000023 -0.000011 0.000000 0.000000 0.000001 10 H 0.000023 0.000001 0.000000 0.000000 -0.000011 11 O -0.000123 0.005230 0.000001 0.000000 0.000000 12 O -0.000123 0.000000 0.000000 0.000001 0.005252 13 C 0.361440 -0.040179 0.006414 0.006413 -0.040169 14 C -0.033221 0.363860 -0.049468 0.006184 0.005233 15 C 0.005170 -0.038377 0.369830 -0.047482 0.006748 16 C 0.005171 0.006748 -0.047484 0.369829 -0.038371 17 C -0.033224 0.005233 0.006183 -0.049466 0.363837 18 H -0.029099 -0.000432 -0.000173 -0.000173 -0.000433 19 H 0.554269 -0.001116 -0.000116 -0.000116 -0.001115 20 H -0.001116 0.550639 -0.003472 -0.000106 -0.000127 21 H -0.000116 -0.003472 0.576062 -0.003230 -0.000106 22 H -0.000116 -0.000106 -0.003230 0.576060 -0.003472 23 H -0.001115 -0.000127 -0.000106 -0.003472 0.550629 Mulliken charges: 1 1 C 0.464000 2 C -0.222943 3 C -0.222876 4 C 0.463957 5 C -0.169412 6 C -0.169423 7 H 0.163366 8 H 0.163336 9 H 0.161790 10 H 0.161787 11 O -0.490363 12 O -0.490350 13 C -0.313231 14 C -0.145899 15 C -0.090712 16 C -0.090710 17 C -0.145972 18 H 0.183063 19 H 0.165032 20 H 0.167723 21 H 0.145040 22 H 0.145039 23 H 0.167756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464000 2 C -0.059576 3 C -0.059541 4 C 0.463957 5 C -0.007622 6 C -0.007636 11 O -0.490363 12 O -0.490350 13 C 0.034865 14 C 0.021824 15 C 0.054328 16 C 0.054329 17 C 0.021785 APT charges: 1 1 C 0.846189 2 C -0.185244 3 C -0.185588 4 C 0.846287 5 C -0.085472 6 C -0.085605 7 H 0.004348 8 H 0.004374 9 H 0.029584 10 H 0.029586 11 O -0.694059 12 O -0.693975 13 C -0.040758 14 C 0.070536 15 C -0.063382 16 C -0.063422 17 C 0.070314 18 H 0.010329 19 H 0.030735 20 H 0.026037 21 H 0.051536 22 H 0.051550 23 H 0.026100 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.846189 2 C -0.180895 3 C -0.181214 4 C 0.846287 5 C -0.055888 6 C -0.056019 11 O -0.694059 12 O -0.693975 13 C 0.000306 14 C 0.096573 15 C -0.011846 16 C -0.011871 17 C 0.096414 Electronic spatial extent (au): = 1993.9693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5114 Y= 0.0006 Z= 1.1652 Tot= 2.7686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9522 YY= -90.6805 ZZ= -70.3676 XY= 0.0038 XZ= 4.5500 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7146 YY= -14.0137 ZZ= 6.2992 XY= 0.0038 XZ= 4.5500 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.2814 YYY= -0.0015 ZZZ= -1.8577 XYY= -30.8326 XXY= 0.0027 XXZ= 0.1921 XZZ= 0.3414 YZZ= 0.0011 YYZ= 8.5127 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.4141 YYYY= -1092.3216 ZZZZ= -303.9932 XXXY= 0.0216 XXXZ= 54.6645 YYYX= 0.0268 YYYZ= -0.0120 ZZZX= -2.3998 ZZZY= 0.0000 XXYY= -393.5635 XXZZ= -261.9446 YYZZ= -198.7509 XXYZ= -0.0046 YYXZ= 16.8268 ZZXY= -0.0016 N-N= 7.674878593540D+02 E-N=-2.873692491990D+03 KE= 5.702131982914D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.137357 29.026265 2 O -19.137330 29.026379 3 O -10.278270 15.886988 4 O -10.278247 15.886213 5 O -10.223330 15.889076 6 O -10.223318 15.885952 7 O -10.217005 15.873226 8 O -10.216187 15.886674 9 O -10.208983 15.884106 10 O -10.207985 15.880664 11 O -10.207490 15.891908 12 O -10.206572 15.876057 13 O -10.206032 15.886358 14 O -1.035180 2.601320 15 O -1.033145 2.647630 16 O -0.887254 1.405132 17 O -0.835752 1.605850 18 O -0.768642 1.597226 19 O -0.727948 1.499276 20 O -0.724866 1.554667 21 O -0.687819 1.854476 22 O -0.623586 1.423489 23 O -0.587536 1.453485 24 O -0.574091 1.441336 25 O -0.548063 1.327112 26 O -0.535745 0.979482 27 O -0.491681 1.478211 28 O -0.486289 1.487665 29 O -0.473965 1.137791 30 O -0.469223 1.615781 31 O -0.441790 1.216143 32 O -0.419128 2.109803 33 O -0.409263 1.376770 34 O -0.405322 1.371208 35 O -0.399472 1.748357 36 O -0.394843 1.477378 37 O -0.389569 1.497559 38 O -0.388673 1.571512 39 O -0.381029 1.517643 40 O -0.372711 1.398725 41 O -0.334445 1.092066 42 O -0.287412 1.551023 43 O -0.255979 1.743222 44 O -0.255764 2.379443 45 O -0.250082 1.351095 46 O -0.243504 1.814853 47 V -0.099903 1.794304 48 V -0.036836 1.469321 49 V -0.012990 1.442221 50 V 0.035312 1.907666 51 V 0.067500 1.580689 52 V 0.095217 0.963354 53 V 0.104861 0.998419 54 V 0.128239 1.011441 55 V 0.132373 1.017242 56 V 0.135357 1.663264 57 V 0.151708 1.115961 58 V 0.155893 1.254837 59 V 0.159618 1.248884 60 V 0.170043 1.057737 61 V 0.170792 1.246473 62 V 0.187446 1.899201 63 V 0.192154 1.432286 64 V 0.210972 1.414019 65 V 0.220118 1.581655 66 V 0.253506 1.672618 67 V 0.282486 1.408778 68 V 0.294605 1.808417 69 V 0.299807 1.832859 70 V 0.322632 1.552139 71 V 0.342744 2.134314 72 V 0.363891 1.969503 73 V 0.398555 2.419657 74 V 0.458331 2.345188 75 V 0.466963 1.680351 76 V 0.479565 2.194585 77 V 0.496061 1.896231 78 V 0.520000 2.107557 79 V 0.521269 1.893443 80 V 0.530365 2.093301 81 V 0.536410 1.931936 82 V 0.554661 1.975862 83 V 0.572738 2.174086 84 V 0.578290 2.558608 85 V 0.586711 1.997854 86 V 0.592849 2.126302 87 V 0.610785 2.307658 88 V 0.624696 2.211964 89 V 0.638989 2.296329 90 V 0.652149 2.831706 91 V 0.654992 2.967004 92 V 0.676406 2.511416 93 V 0.679423 2.622640 94 V 0.685089 2.516704 95 V 0.721864 2.428359 96 V 0.739568 2.365808 97 V 0.739804 2.382118 98 V 0.788664 2.931741 99 V 0.797010 2.483808 100 V 0.803453 2.448137 101 V 0.819796 2.613610 102 V 0.824789 2.456877 103 V 0.824887 2.586191 104 V 0.827165 2.776600 105 V 0.834296 2.882080 106 V 0.847995 2.727477 107 V 0.861089 2.534151 108 V 0.881851 2.561989 109 V 0.883978 2.591262 110 V 0.893407 2.607356 111 V 0.910006 2.481032 112 V 0.913867 2.471969 113 V 0.931822 2.568315 114 V 0.948424 2.494667 115 V 0.985671 2.570661 116 V 1.015026 2.353398 117 V 1.025536 2.601325 118 V 1.037844 2.574058 119 V 1.046490 3.228445 120 V 1.058930 2.915351 121 V 1.061332 2.932021 122 V 1.094907 2.505126 123 V 1.115914 3.077538 124 V 1.149313 2.333103 125 V 1.169237 2.297633 126 V 1.209435 2.314107 127 V 1.222015 2.499120 128 V 1.224119 2.390570 129 V 1.230751 2.510098 130 V 1.272852 2.492495 131 V 1.321055 2.705182 132 V 1.325596 2.501535 133 V 1.391837 2.656593 134 V 1.402269 2.563672 135 V 1.409360 2.586577 136 V 1.434729 2.639373 137 V 1.446564 2.641641 138 V 1.461038 2.680080 139 V 1.470691 2.795431 140 V 1.514177 2.726457 141 V 1.522589 2.696310 142 V 1.583756 2.879912 143 V 1.637812 2.893495 144 V 1.644664 2.885443 145 V 1.662460 2.914573 146 V 1.702067 3.201321 147 V 1.770049 2.853054 148 V 1.772044 3.004888 149 V 1.797967 3.077015 150 V 1.827343 3.074097 151 V 1.838565 3.120974 152 V 1.846046 3.179239 153 V 1.876074 3.221826 154 V 1.891364 3.158040 155 V 1.895667 3.456163 156 V 1.897908 3.347363 157 V 1.909418 3.059079 158 V 1.931243 3.222812 159 V 1.956980 3.344088 160 V 1.983234 3.381735 161 V 1.989633 3.805371 162 V 2.033493 3.419520 163 V 2.050727 3.426108 164 V 2.060632 3.638222 165 V 2.070080 3.367340 166 V 2.074376 3.493791 167 V 2.090471 3.487287 168 V 2.114790 3.561597 169 V 2.130123 3.542290 170 V 2.179983 3.670635 171 V 2.188489 3.548234 172 V 2.227158 3.576351 173 V 2.256146 3.603511 174 V 2.256540 3.606216 175 V 2.283182 3.583818 176 V 2.306512 3.768197 177 V 2.324337 3.768617 178 V 2.375481 3.723750 179 V 2.375877 3.778633 180 V 2.403781 3.753182 181 V 2.451575 4.029417 182 V 2.452857 3.832117 183 V 2.524081 4.157472 184 V 2.573119 4.037939 185 V 2.583263 3.994002 186 V 2.593821 3.881800 187 V 2.614055 4.262336 188 V 2.623756 4.572016 189 V 2.638384 4.092527 190 V 2.661821 4.436633 191 V 2.664523 4.202747 192 V 2.690055 4.195938 193 V 2.712892 4.525647 194 V 2.763456 4.506655 195 V 2.843886 4.551229 196 V 2.920975 4.773284 197 V 2.950871 4.473570 198 V 2.964445 4.606668 199 V 2.975261 5.025602 200 V 3.023874 5.012868 201 V 3.183226 4.869180 202 V 3.251675 5.165120 203 V 4.030913 10.142367 204 V 4.037714 10.534487 205 V 4.103143 10.245555 206 V 4.167927 10.228576 207 V 4.220644 10.334519 208 V 4.318740 10.335097 209 V 4.359295 10.541620 210 V 4.363568 10.876665 211 V 4.461107 10.564103 212 V 4.520911 10.462146 213 V 4.637408 10.767208 214 V 4.641653 11.162669 215 V 4.909951 11.636497 Total kinetic energy from orbitals= 5.702131982914D+02 Exact polarizability: 142.217 -0.008 138.837 6.838 -0.001 82.115 Approx polarizability: 235.932 -0.044 305.317 1.206 -0.004 133.745 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 --- -440.8033 -5.5886 -3.8755 0.0004 0.0008 0.0011 Low frequencies --- 6.2315 79.4231 97.8569 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.7927664 12.9966915 25.9577996 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 -- -440.8032 79.4199 97.8567 Red. masses -- 9.8003 4.0492 8.1709 Frc consts -- 1.1220 0.0150 0.0461 IR Inten -- 0.4873 0.2832 12.0936 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.03 0.01 0.03 -0.06 0.01 -0.02 -0.03 2 6 0.32 -0.10 -0.31 -0.01 0.00 0.00 -0.04 0.00 0.03 3 6 0.32 0.10 -0.31 0.01 0.00 0.00 -0.03 0.00 0.03 4 6 0.05 0.02 -0.03 -0.01 0.03 0.06 0.01 0.02 -0.03 5 6 0.02 0.00 0.02 0.00 0.06 0.03 -0.19 0.00 0.25 6 6 0.02 0.00 0.02 0.00 0.06 -0.03 -0.19 0.00 0.25 7 1 -0.08 0.04 0.02 -0.08 0.00 0.04 -0.03 -0.01 0.02 8 1 -0.08 -0.04 0.02 0.08 0.00 -0.04 -0.03 0.01 0.02 9 1 -0.02 0.00 0.06 -0.01 0.08 0.05 -0.28 0.00 0.37 10 1 -0.02 0.00 0.06 0.01 0.08 -0.05 -0.28 0.00 0.37 11 8 -0.02 0.00 0.02 -0.03 0.02 0.16 0.23 0.06 -0.32 12 8 -0.02 0.00 0.02 0.03 0.02 -0.16 0.23 -0.06 -0.32 13 6 -0.03 0.00 0.00 0.00 -0.23 0.00 -0.03 0.00 0.06 14 6 -0.35 -0.05 0.25 -0.04 -0.08 -0.19 -0.02 0.00 0.06 15 6 0.01 -0.06 0.04 -0.03 0.09 -0.11 -0.02 0.00 0.05 16 6 0.01 0.06 0.04 0.03 0.09 0.11 -0.02 0.00 0.05 17 6 -0.35 0.05 0.25 0.04 -0.08 0.19 -0.02 0.00 0.06 18 1 0.18 0.00 0.17 0.00 -0.35 0.00 -0.04 0.00 0.05 19 1 0.03 0.00 -0.18 0.00 -0.32 0.00 -0.04 0.00 0.07 20 1 -0.13 -0.04 0.11 -0.09 -0.12 -0.34 -0.05 0.00 0.07 21 1 0.08 -0.02 -0.07 -0.05 0.22 -0.22 -0.02 0.00 0.05 22 1 0.08 0.02 -0.07 0.05 0.22 0.22 -0.02 0.00 0.05 23 1 -0.13 0.04 0.11 0.09 -0.12 0.34 -0.05 0.00 0.07 4 5 6 A A A Frequencies -- 121.2463 157.2811 179.1548 Red. masses -- 5.3195 5.1013 6.4780 Frc consts -- 0.0461 0.0744 0.1225 IR Inten -- 1.6798 0.2294 3.7902 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.01 0.08 -0.01 0.03 0.06 0.09 0.05 2 6 0.03 0.12 0.00 -0.03 0.00 0.17 -0.08 0.13 0.12 3 6 -0.03 0.12 0.00 -0.03 0.00 0.17 0.08 0.13 -0.12 4 6 -0.08 0.04 0.01 0.08 0.01 0.03 -0.06 0.09 -0.05 5 6 -0.03 -0.03 -0.01 0.19 0.00 -0.11 -0.03 0.05 -0.03 6 6 0.03 -0.03 0.01 0.19 0.00 -0.11 0.03 0.05 0.03 7 1 0.01 0.16 0.04 -0.03 -0.01 0.17 0.04 0.17 0.08 8 1 -0.01 0.16 -0.04 -0.03 0.01 0.17 -0.04 0.17 -0.08 9 1 -0.06 -0.07 -0.01 0.29 0.00 -0.24 -0.06 0.00 -0.04 10 1 0.06 -0.07 0.01 0.29 0.00 -0.24 0.05 0.00 0.04 11 8 -0.23 0.03 0.06 0.12 0.02 -0.05 -0.15 0.07 0.05 12 8 0.23 0.03 -0.06 0.12 -0.02 -0.05 0.15 0.07 -0.05 13 6 0.00 0.03 0.00 -0.24 0.00 0.06 0.00 -0.12 0.00 14 6 0.23 -0.01 -0.06 -0.17 0.00 0.03 -0.23 -0.16 0.19 15 6 0.12 -0.16 -0.02 -0.09 0.00 -0.07 -0.10 -0.12 0.08 16 6 -0.12 -0.16 0.02 -0.10 0.00 -0.07 0.10 -0.12 -0.08 17 6 -0.22 -0.01 0.06 -0.17 0.00 0.03 0.23 -0.16 -0.19 18 1 0.00 -0.17 0.00 -0.30 0.00 0.01 0.00 0.19 0.00 19 1 0.00 0.21 0.00 -0.26 0.00 0.12 0.00 -0.29 0.00 20 1 0.36 0.01 -0.07 -0.20 0.00 0.05 -0.19 -0.16 0.16 21 1 0.23 -0.25 -0.04 -0.04 0.00 -0.13 -0.20 -0.10 0.16 22 1 -0.23 -0.25 0.04 -0.04 0.00 -0.13 0.20 -0.10 -0.16 23 1 -0.36 0.01 0.07 -0.20 0.00 0.05 0.19 -0.16 -0.16 7 8 9 A A A Frequencies -- 255.6645 278.1172 416.6852 Red. masses -- 3.6633 4.3666 8.9527 Frc consts -- 0.1411 0.1990 0.9158 IR Inten -- 1.5033 0.1552 27.2524 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.02 0.11 0.01 -0.11 0.04 -0.06 0.12 2 6 0.04 0.01 -0.03 0.03 0.01 -0.01 0.12 -0.05 0.13 3 6 0.04 -0.01 -0.03 -0.03 0.01 0.01 0.12 0.05 0.13 4 6 0.05 0.01 0.02 -0.11 0.01 0.11 0.04 0.06 0.12 5 6 0.03 0.00 0.03 -0.20 -0.01 0.26 0.20 -0.02 0.16 6 6 0.03 0.00 0.03 0.20 -0.01 -0.26 0.20 0.02 0.16 7 1 0.09 0.00 -0.07 0.00 0.00 -0.01 0.20 0.01 0.13 8 1 0.09 0.00 -0.07 0.00 0.00 0.01 0.20 -0.01 0.14 9 1 0.02 -0.01 0.04 -0.37 -0.02 0.46 0.24 -0.04 0.09 10 1 0.02 0.01 0.04 0.37 -0.02 -0.46 0.24 0.04 0.09 11 8 0.08 0.01 0.05 0.04 0.04 -0.09 -0.32 0.06 -0.24 12 8 0.08 -0.01 0.05 -0.04 0.04 0.09 -0.32 -0.06 -0.24 13 6 0.09 0.00 -0.17 0.00 -0.03 0.00 0.09 0.00 -0.10 14 6 -0.03 0.00 -0.12 -0.01 -0.03 0.00 0.00 0.00 -0.05 15 6 -0.23 0.00 0.12 0.00 -0.03 0.00 -0.02 -0.01 0.00 16 6 -0.23 0.00 0.12 0.00 -0.03 0.00 -0.02 0.01 0.00 17 6 -0.03 0.00 -0.12 0.01 -0.03 0.00 0.00 0.00 -0.05 18 1 0.19 0.00 -0.09 0.00 -0.02 0.00 0.22 0.00 0.00 19 1 0.13 0.00 -0.29 0.00 -0.03 0.00 0.14 0.00 -0.23 20 1 -0.01 0.00 -0.14 -0.02 -0.03 0.00 0.03 0.00 -0.08 21 1 -0.42 0.00 0.32 -0.01 -0.03 0.00 -0.07 0.00 0.05 22 1 -0.42 0.00 0.32 0.01 -0.03 0.00 -0.07 0.01 0.05 23 1 -0.01 0.00 -0.14 0.02 -0.03 0.00 0.03 0.00 -0.08 10 11 12 A A A Frequencies -- 445.6941 448.2285 475.0551 Red. masses -- 5.4044 7.7183 2.2867 Frc consts -- 0.6325 0.9136 0.3041 IR Inten -- 1.5120 1.1757 0.1366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.08 -0.07 -0.30 0.03 0.05 -0.06 -0.05 2 6 -0.22 0.07 0.27 -0.17 -0.03 -0.08 0.04 0.00 -0.09 3 6 0.23 0.07 -0.27 -0.17 0.03 -0.08 0.04 0.01 -0.08 4 6 0.06 -0.05 -0.08 -0.07 0.30 0.03 0.05 0.06 -0.05 5 6 -0.05 -0.08 0.07 0.07 0.03 0.03 0.04 0.00 0.02 6 6 0.06 -0.07 -0.07 0.07 -0.03 0.03 0.03 0.00 0.02 7 1 -0.19 0.18 0.33 -0.09 0.15 0.00 0.06 0.04 -0.07 8 1 0.20 0.18 -0.33 -0.09 -0.15 0.00 0.06 -0.04 -0.07 9 1 -0.12 -0.09 0.15 0.07 -0.17 -0.20 -0.05 -0.03 0.09 10 1 0.12 -0.09 -0.15 0.07 0.17 -0.20 -0.05 0.04 0.09 11 8 0.07 -0.07 0.09 0.05 0.33 0.07 -0.04 0.06 0.01 12 8 -0.07 -0.07 -0.09 0.05 -0.33 0.07 -0.04 -0.06 0.01 13 6 0.00 0.08 0.00 0.11 0.00 -0.05 -0.18 0.00 0.10 14 6 0.01 0.06 0.02 -0.03 0.00 0.03 0.08 0.00 -0.04 15 6 0.10 0.03 -0.08 0.05 0.00 -0.04 -0.02 0.00 0.07 16 6 -0.10 0.03 0.08 0.05 0.00 -0.04 -0.02 0.00 0.07 17 6 -0.01 0.06 -0.02 -0.03 0.00 0.03 0.08 0.00 -0.04 18 1 0.00 0.07 0.00 0.31 0.00 0.11 -0.59 0.00 -0.21 19 1 0.00 0.08 0.00 0.18 0.00 -0.25 -0.33 0.00 0.53 20 1 0.09 0.07 -0.03 0.00 0.00 0.01 0.10 0.00 -0.05 21 1 0.20 0.01 -0.16 0.13 0.00 -0.13 -0.08 0.01 0.13 22 1 -0.20 0.01 0.16 0.13 0.00 -0.13 -0.08 -0.01 0.13 23 1 -0.09 0.07 0.03 0.00 0.00 0.01 0.10 0.00 -0.05 13 14 15 A A A Frequencies -- 475.7662 563.1181 589.4401 Red. masses -- 5.0338 2.9117 2.2060 Frc consts -- 0.6713 0.5440 0.4516 IR Inten -- 0.7307 0.3050 0.4624 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.14 0.05 0.01 -0.01 -0.13 0.02 0.16 2 6 0.19 -0.05 0.09 0.04 -0.04 -0.04 0.05 -0.01 -0.06 3 6 -0.19 -0.05 -0.09 -0.04 -0.04 0.04 0.05 0.01 -0.06 4 6 -0.17 0.01 -0.15 -0.05 0.01 0.01 -0.13 -0.03 0.16 5 6 -0.16 0.03 -0.13 -0.01 0.04 -0.04 -0.04 0.00 -0.01 6 6 0.17 0.03 0.13 0.01 0.04 0.04 -0.04 0.00 -0.01 7 1 0.30 0.15 0.17 0.09 -0.08 -0.09 0.15 -0.01 -0.12 8 1 -0.29 0.15 -0.17 -0.09 -0.08 0.09 0.15 0.01 -0.12 9 1 -0.29 -0.22 -0.23 0.00 0.02 -0.06 0.34 0.02 -0.50 10 1 0.29 -0.22 0.23 0.00 0.02 0.06 0.34 -0.02 -0.50 11 8 0.13 0.02 0.11 -0.01 0.01 -0.02 0.04 0.00 -0.04 12 8 -0.13 0.01 -0.11 0.01 0.01 0.02 0.04 0.00 -0.04 13 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 14 6 0.03 0.01 -0.02 -0.09 -0.02 0.10 0.03 -0.01 -0.01 15 6 -0.02 -0.01 0.03 0.15 -0.01 -0.18 0.02 0.00 0.02 16 6 0.02 -0.01 -0.02 -0.15 -0.01 0.18 0.01 0.00 0.02 17 6 -0.03 0.01 0.02 0.09 -0.02 -0.10 0.03 0.01 -0.01 18 1 -0.01 -0.06 0.00 0.00 0.28 0.00 -0.15 0.00 -0.10 19 1 0.00 0.03 0.01 0.00 -0.11 0.00 -0.08 0.00 0.15 20 1 0.02 0.01 0.00 -0.08 -0.02 0.07 0.04 -0.01 -0.02 21 1 -0.03 -0.02 0.05 0.38 0.01 -0.43 -0.02 0.00 0.06 22 1 0.03 -0.02 -0.05 -0.38 0.01 0.43 -0.02 0.00 0.06 23 1 -0.02 0.01 0.00 0.08 -0.02 -0.07 0.04 0.01 -0.02 16 17 18 A A A Frequencies -- 627.5736 761.1025 772.5252 Red. masses -- 6.0769 3.5163 3.6223 Frc consts -- 1.4101 1.2001 1.2737 IR Inten -- 0.2801 19.4761 0.7869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.08 0.00 0.06 0.00 -0.03 -0.12 0.07 2 6 -0.03 -0.25 0.14 -0.11 0.05 -0.14 0.07 0.18 -0.07 3 6 0.03 -0.25 -0.14 -0.11 -0.05 -0.14 -0.07 0.18 0.07 4 6 0.01 -0.04 -0.08 0.00 -0.06 0.00 0.03 -0.12 -0.07 5 6 -0.06 0.30 0.01 0.12 -0.02 0.12 0.00 0.13 0.05 6 6 0.06 0.30 -0.01 0.12 0.02 0.12 0.00 0.13 -0.05 7 1 -0.07 -0.22 0.19 0.02 0.09 -0.20 0.30 0.34 -0.09 8 1 0.07 -0.22 -0.19 0.02 -0.09 -0.20 -0.30 0.34 0.09 9 1 -0.05 0.39 0.11 0.23 -0.07 -0.06 0.05 0.31 0.16 10 1 0.05 0.39 -0.11 0.23 0.07 -0.06 -0.05 0.31 -0.16 11 8 -0.15 -0.06 -0.08 0.00 -0.07 -0.01 0.02 -0.16 0.01 12 8 0.15 -0.06 0.08 0.00 0.07 -0.01 -0.02 -0.16 -0.01 13 6 0.00 0.03 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 14 6 0.04 0.02 -0.03 0.00 0.10 -0.01 -0.03 0.01 0.01 15 6 -0.01 0.02 0.03 -0.09 0.02 -0.02 -0.03 -0.03 -0.01 16 6 0.01 0.02 -0.03 -0.09 -0.02 -0.02 0.03 -0.03 0.01 17 6 -0.04 0.02 0.03 0.00 -0.10 -0.01 0.03 0.01 -0.01 18 1 0.00 -0.11 0.00 0.24 0.00 0.36 0.00 0.13 0.00 19 1 0.00 0.09 0.00 0.13 0.00 -0.09 0.00 -0.10 0.00 20 1 0.00 0.03 0.03 0.04 0.07 -0.16 0.15 0.01 -0.12 21 1 -0.03 0.01 0.07 0.23 -0.04 -0.28 0.01 -0.01 -0.07 22 1 0.03 0.01 -0.07 0.23 0.04 -0.28 -0.01 -0.01 0.07 23 1 0.00 0.03 -0.03 0.04 -0.07 -0.16 -0.15 0.01 0.12 19 20 21 A A A Frequencies -- 780.4784 795.3875 805.5994 Red. masses -- 2.3158 6.7716 2.3079 Frc consts -- 0.8311 2.5241 0.8825 IR Inten -- 11.5928 0.0392 1.9897 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 -0.27 0.10 0.31 -0.03 -0.01 0.04 2 6 0.11 -0.03 0.07 0.08 -0.09 -0.12 0.04 0.03 -0.01 3 6 0.11 0.03 0.07 -0.08 -0.09 0.12 -0.03 0.03 0.02 4 6 0.00 0.04 0.01 0.27 0.10 -0.31 0.03 -0.01 -0.04 5 6 -0.09 0.01 -0.08 -0.07 -0.09 0.14 0.00 0.01 0.02 6 6 -0.09 -0.01 -0.08 0.07 -0.09 -0.14 0.00 0.01 -0.02 7 1 0.14 -0.07 0.02 0.13 -0.11 -0.16 0.01 0.09 0.04 8 1 0.14 0.07 0.02 -0.13 -0.11 0.16 0.00 0.09 -0.04 9 1 -0.11 0.06 -0.02 -0.21 -0.15 0.26 0.00 0.03 0.05 10 1 -0.11 -0.06 -0.02 0.21 -0.15 -0.26 0.00 0.03 -0.05 11 8 0.00 0.05 0.00 -0.07 0.07 0.07 0.00 -0.01 0.01 12 8 0.00 -0.05 0.00 0.07 0.07 -0.07 0.00 -0.01 -0.01 13 6 0.01 0.00 0.15 0.00 0.01 0.00 0.00 -0.09 0.00 14 6 0.00 0.07 -0.04 -0.03 0.01 0.01 0.08 -0.08 0.05 15 6 -0.08 0.00 0.01 -0.03 -0.02 -0.03 0.13 0.11 0.05 16 6 -0.08 0.00 0.01 0.03 -0.02 0.03 -0.13 0.11 -0.05 17 6 0.00 -0.07 -0.04 0.03 0.01 -0.01 -0.08 -0.09 -0.05 18 1 0.19 0.00 0.28 0.00 0.15 0.00 0.00 -0.18 0.00 19 1 0.09 0.00 -0.08 0.00 -0.11 0.00 0.00 0.14 0.00 20 1 0.26 0.04 -0.37 0.11 0.03 -0.05 -0.49 -0.13 0.30 21 1 0.23 -0.02 -0.28 0.03 0.02 -0.14 0.05 0.03 0.23 22 1 0.23 0.02 -0.28 -0.03 0.02 0.14 -0.05 0.03 -0.22 23 1 0.26 -0.04 -0.36 -0.11 0.03 0.05 0.49 -0.13 -0.30 22 23 24 A A A Frequencies -- 809.9072 845.5527 853.5444 Red. masses -- 1.7056 1.7295 1.4634 Frc consts -- 0.6592 0.7285 0.6281 IR Inten -- 39.6194 4.8378 4.9395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.01 0.00 -0.05 0.01 0.08 2 6 -0.03 -0.01 0.00 -0.03 -0.02 -0.01 -0.02 0.01 -0.02 3 6 -0.03 0.01 0.00 0.03 -0.02 0.01 -0.02 -0.01 -0.02 4 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.05 -0.01 0.08 5 6 0.02 0.00 0.02 -0.02 0.00 -0.01 0.06 0.00 -0.07 6 6 0.02 0.00 0.02 0.02 0.00 0.01 0.06 0.00 -0.07 7 1 -0.18 0.02 0.11 0.10 -0.09 -0.13 0.34 -0.06 -0.28 8 1 -0.18 -0.02 0.11 -0.10 -0.09 0.13 0.34 0.06 -0.28 9 1 0.04 -0.01 -0.01 -0.03 -0.03 -0.03 -0.29 0.00 0.41 10 1 0.04 0.01 -0.01 0.03 -0.03 0.03 -0.29 0.00 0.41 11 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 12 8 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 13 6 -0.06 0.00 -0.12 0.00 -0.10 0.00 -0.02 0.00 0.00 14 6 0.00 -0.10 -0.01 0.01 -0.02 0.08 0.00 -0.03 0.01 15 6 0.01 -0.02 0.10 0.04 0.08 0.10 0.00 0.00 0.03 16 6 0.01 0.03 0.10 -0.04 0.08 -0.10 0.00 0.00 0.03 17 6 -0.01 0.10 -0.01 -0.01 -0.02 -0.08 0.00 0.03 0.00 18 1 -0.06 0.00 -0.12 0.00 0.13 0.00 0.02 0.00 0.02 19 1 -0.07 0.00 -0.08 0.00 -0.07 0.00 0.00 0.00 -0.03 20 1 0.32 -0.09 -0.20 0.41 -0.07 -0.45 -0.07 -0.03 0.07 21 1 0.30 0.14 -0.37 0.21 0.02 0.00 0.08 0.05 -0.10 22 1 0.30 -0.14 -0.38 -0.21 0.02 0.01 0.08 -0.05 -0.10 23 1 0.32 0.09 -0.20 -0.41 -0.07 0.45 -0.07 0.03 0.08 25 26 27 A A A Frequencies -- 898.2471 917.0364 932.2768 Red. masses -- 1.4002 1.7262 2.5645 Frc consts -- 0.6656 0.8553 1.3132 IR Inten -- 37.3672 4.5049 19.5031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.07 0.00 0.00 -0.01 0.01 0.00 -0.02 2 6 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.16 -0.04 0.10 3 6 0.00 0.02 -0.03 -0.01 0.00 0.00 -0.16 -0.04 -0.10 4 6 -0.06 -0.02 0.07 0.00 0.00 -0.01 -0.01 0.00 0.02 5 6 0.05 0.00 -0.03 0.00 0.00 0.01 0.14 -0.04 0.09 6 6 0.05 0.00 -0.03 0.00 0.00 0.01 -0.14 -0.04 -0.09 7 1 -0.37 0.11 0.28 0.06 -0.03 -0.06 -0.08 0.23 0.42 8 1 -0.37 -0.11 0.28 0.06 0.03 -0.06 0.08 0.23 -0.42 9 1 -0.16 -0.02 0.24 0.02 -0.01 -0.03 0.23 0.14 0.16 10 1 -0.16 0.02 0.24 0.02 0.01 -0.03 -0.23 0.14 -0.16 11 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 12 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 13 6 0.03 0.00 0.02 -0.09 0.00 0.12 0.00 0.00 0.00 14 6 -0.01 0.05 -0.01 -0.01 -0.13 -0.03 -0.01 -0.02 0.03 15 6 0.02 -0.01 -0.03 0.07 0.00 -0.02 -0.02 0.01 0.04 16 6 0.02 0.01 -0.03 0.07 0.00 -0.02 0.02 0.01 -0.04 17 6 -0.01 -0.05 -0.01 -0.01 0.13 -0.03 0.01 -0.02 -0.03 18 1 -0.08 0.00 -0.06 0.28 0.00 0.39 0.00 0.15 0.00 19 1 0.00 0.00 0.12 0.06 0.00 -0.29 0.00 -0.02 0.00 20 1 0.20 0.03 -0.25 0.09 -0.18 -0.31 0.10 -0.02 -0.08 21 1 -0.10 -0.10 0.18 -0.31 0.12 0.24 0.17 0.02 -0.18 22 1 -0.10 0.10 0.18 -0.31 -0.12 0.24 -0.17 0.03 0.18 23 1 0.20 -0.03 -0.25 0.09 0.18 -0.31 -0.10 -0.02 0.08 28 29 30 A A A Frequencies -- 968.0241 983.7874 984.0330 Red. masses -- 1.3908 1.7123 1.8464 Frc consts -- 0.7678 0.9764 1.0534 IR Inten -- 12.2333 1.5665 1.3463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 2 6 -0.03 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.03 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 5 6 -0.02 0.01 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 6 6 0.02 0.01 0.02 0.02 0.01 0.01 0.00 0.00 0.00 7 1 -0.05 -0.01 -0.02 -0.09 0.01 0.04 -0.02 -0.03 0.01 8 1 0.05 -0.01 0.02 0.09 0.01 -0.04 -0.02 0.03 0.01 9 1 -0.05 -0.03 -0.02 -0.04 -0.02 -0.01 0.01 0.00 -0.01 10 1 0.05 -0.03 0.03 0.04 -0.02 0.01 0.01 0.00 -0.01 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.14 0.00 0.21 0.00 0.09 14 6 0.03 -0.02 -0.02 0.02 -0.14 -0.02 -0.04 -0.09 -0.03 15 6 -0.08 0.00 0.09 -0.02 0.02 -0.02 -0.02 0.02 -0.01 16 6 0.08 0.00 -0.09 0.02 0.02 0.02 -0.02 -0.02 -0.01 17 6 -0.03 -0.02 0.02 -0.01 -0.14 0.02 -0.05 0.09 -0.03 18 1 0.00 -0.06 0.00 0.00 0.48 0.00 -0.23 0.00 -0.23 19 1 0.00 0.08 0.00 0.00 0.62 -0.01 0.03 0.01 0.59 20 1 -0.17 -0.01 0.17 0.04 -0.18 -0.19 -0.32 -0.20 -0.24 21 1 0.40 0.09 -0.49 -0.18 0.20 -0.05 0.01 0.11 -0.13 22 1 -0.40 0.09 0.49 0.18 0.20 0.05 0.02 -0.11 -0.13 23 1 0.17 -0.01 -0.17 -0.03 -0.19 0.19 -0.32 0.20 -0.24 31 32 33 A A A Frequencies -- 1001.5850 1025.2597 1029.8011 Red. masses -- 1.3743 1.2704 1.2828 Frc consts -- 0.8123 0.7868 0.8015 IR Inten -- 0.6622 0.3546 0.1165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 -0.01 0.00 -0.01 0.02 0.01 0.00 2 6 -0.04 -0.02 0.03 0.01 0.00 -0.03 -0.02 -0.01 0.06 3 6 -0.04 0.02 0.03 -0.01 0.00 0.03 0.02 -0.01 -0.06 4 6 -0.01 0.00 -0.04 0.01 0.00 0.01 -0.02 0.01 0.00 5 6 0.01 -0.01 0.02 0.04 0.01 -0.09 0.07 -0.02 -0.01 6 6 0.01 0.01 0.02 -0.04 0.01 0.09 -0.07 -0.02 0.01 7 1 0.23 -0.24 -0.27 -0.24 0.04 0.14 0.51 -0.10 -0.31 8 1 0.23 0.24 -0.27 0.24 0.04 -0.13 -0.51 -0.10 0.31 9 1 0.02 -0.06 -0.04 -0.42 -0.03 0.48 -0.09 0.05 0.29 10 1 0.02 0.06 -0.04 0.42 -0.03 -0.48 0.09 0.05 -0.29 11 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 12 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 13 6 0.05 0.00 -0.05 0.00 -0.01 0.00 0.00 0.02 0.00 14 6 -0.05 0.02 0.06 -0.01 0.01 0.01 0.01 -0.01 -0.02 15 6 0.01 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.01 0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 17 6 -0.05 -0.02 0.06 0.01 0.01 -0.01 -0.01 -0.01 0.02 18 1 -0.16 0.00 -0.19 0.00 0.03 0.00 0.00 -0.08 0.00 19 1 -0.03 0.00 0.18 0.00 -0.08 0.00 0.00 0.16 0.00 20 1 0.39 0.04 -0.22 0.03 0.01 -0.02 -0.06 -0.02 0.03 21 1 -0.04 -0.15 0.15 0.01 -0.02 0.03 -0.01 0.04 -0.04 22 1 -0.04 0.15 0.15 -0.01 -0.03 -0.03 0.01 0.04 0.04 23 1 0.39 -0.04 -0.22 -0.03 0.01 0.02 0.06 -0.02 -0.03 34 35 36 A A A Frequencies -- 1077.9177 1098.5383 1104.6539 Red. masses -- 1.5493 1.1950 1.2629 Frc consts -- 1.0606 0.8497 0.9079 IR Inten -- 46.4209 0.0681 19.5114 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.05 0.00 0.00 0.00 0.03 0.00 0.01 2 6 -0.04 0.06 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 3 6 -0.04 -0.06 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 4 6 0.08 0.01 0.05 0.00 0.00 0.00 0.03 0.00 0.01 5 6 -0.05 0.03 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 6 6 -0.05 -0.03 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 1 0.21 0.44 0.07 -0.02 0.00 0.01 0.06 0.06 -0.02 8 1 0.21 -0.44 0.07 0.02 0.00 -0.01 0.06 -0.06 -0.02 9 1 0.13 0.36 0.08 0.00 0.00 0.00 0.07 0.16 0.03 10 1 0.13 -0.36 0.08 0.00 0.00 0.00 0.07 -0.16 0.03 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.03 14 6 -0.01 -0.02 0.04 0.03 -0.03 0.06 -0.03 0.02 -0.04 15 6 -0.02 -0.01 -0.03 -0.02 0.03 -0.03 0.05 -0.03 0.05 16 6 -0.02 0.01 -0.03 0.02 0.03 0.03 0.05 0.03 0.05 17 6 -0.01 0.02 0.04 -0.03 -0.03 -0.06 -0.03 -0.02 -0.04 18 1 -0.04 0.00 -0.05 0.00 -0.40 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.09 0.00 -0.01 0.00 -0.02 0.00 -0.08 20 1 0.24 0.01 0.00 0.39 0.09 0.32 -0.29 -0.07 -0.24 21 1 -0.10 0.05 -0.01 -0.20 0.30 -0.13 0.30 -0.41 0.20 22 1 -0.10 -0.05 -0.01 0.20 0.30 0.13 0.30 0.41 0.20 23 1 0.24 -0.01 0.00 -0.39 0.09 -0.32 -0.29 0.07 -0.24 37 38 39 A A A Frequencies -- 1129.0057 1136.9913 1164.7327 Red. masses -- 2.2785 1.1631 1.1331 Frc consts -- 1.7112 0.8859 0.9057 IR Inten -- 0.4754 4.8101 17.1220 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 0.01 0.01 0.01 2 6 -0.02 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.05 -0.01 3 6 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 0.05 -0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 6 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 7 1 0.05 0.00 -0.04 0.05 -0.02 -0.03 -0.21 -0.36 -0.10 8 1 0.05 0.00 -0.04 -0.05 -0.02 0.03 -0.21 0.36 -0.10 9 1 0.05 0.10 0.03 -0.01 -0.01 -0.01 0.22 0.47 0.17 10 1 0.05 -0.10 0.03 0.01 -0.01 0.01 0.22 -0.47 0.17 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 -0.02 0.00 -0.06 0.00 -0.06 0.00 0.00 0.00 0.02 14 6 -0.06 0.13 0.00 0.07 0.00 -0.03 0.01 -0.01 -0.01 15 6 0.10 0.14 0.07 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 6 0.10 -0.14 0.07 0.00 0.00 0.00 -0.01 0.01 -0.01 17 6 -0.06 -0.13 0.00 -0.07 0.00 0.03 0.01 0.01 -0.01 18 1 -0.06 0.00 -0.09 0.00 0.78 0.00 0.02 0.00 0.03 19 1 -0.02 0.00 -0.08 0.00 -0.48 0.00 0.01 0.00 0.01 20 1 -0.14 0.06 -0.31 0.03 0.05 0.22 0.02 0.02 0.09 21 1 -0.14 0.53 -0.04 -0.10 0.12 -0.02 -0.04 0.04 -0.03 22 1 -0.14 -0.53 -0.04 0.10 0.12 0.02 -0.04 -0.04 -0.03 23 1 -0.13 -0.06 -0.31 -0.03 0.05 -0.22 0.02 -0.02 0.09 40 41 42 A A A Frequencies -- 1239.3739 1303.5222 1317.9839 Red. masses -- 2.1098 1.6768 2.7526 Frc consts -- 1.9094 1.6787 2.8171 IR Inten -- 0.7547 1.3478 211.5097 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.13 0.00 0.00 0.00 0.20 -0.01 0.16 2 6 -0.04 0.02 -0.04 0.00 0.00 0.00 -0.07 -0.02 -0.05 3 6 0.04 0.02 0.04 0.00 0.00 0.00 -0.07 0.02 -0.05 4 6 -0.16 0.00 -0.13 0.00 0.00 0.00 0.20 0.01 0.16 5 6 0.04 -0.03 0.03 0.00 0.00 0.00 -0.06 -0.02 -0.04 6 6 -0.04 -0.03 -0.03 0.00 0.00 0.00 -0.06 0.02 -0.04 7 1 -0.34 -0.34 -0.11 0.02 0.00 -0.01 -0.24 -0.34 -0.16 8 1 0.34 -0.34 0.11 -0.02 0.00 0.01 -0.24 0.34 -0.16 9 1 0.23 0.35 0.17 -0.01 -0.01 0.00 -0.24 -0.36 -0.18 10 1 -0.23 0.35 -0.17 0.01 -0.01 0.00 -0.24 0.36 -0.18 11 8 0.02 0.00 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.02 12 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.03 0.01 -0.02 13 6 0.00 0.00 0.00 0.00 0.21 0.00 0.01 0.00 0.00 14 6 0.01 0.00 -0.01 0.00 -0.06 -0.01 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.05 -0.01 0.04 0.01 0.00 0.00 16 6 0.00 0.00 0.00 -0.05 -0.01 -0.04 0.01 0.00 0.00 17 6 -0.01 0.00 0.01 0.00 -0.06 0.01 -0.01 0.00 -0.01 18 1 0.00 0.07 0.00 0.00 -0.31 0.00 0.02 0.00 0.02 19 1 0.00 -0.04 0.00 0.00 -0.84 0.00 0.00 0.00 0.03 20 1 0.00 0.00 0.02 -0.08 -0.11 -0.15 0.03 0.02 0.02 21 1 -0.01 0.01 0.01 -0.04 0.15 -0.03 -0.01 0.01 0.00 22 1 0.01 0.01 -0.01 0.04 0.15 0.03 -0.01 -0.01 0.00 23 1 0.00 0.00 -0.02 0.08 -0.11 0.15 0.03 -0.02 0.02 43 44 45 A A A Frequencies -- 1326.2965 1384.7233 1389.9668 Red. masses -- 1.5941 3.1917 1.5409 Frc consts -- 1.6522 3.6058 1.7540 IR Inten -- 0.4619 18.4002 2.3931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.04 0.11 -0.01 -0.07 -0.07 -0.06 3 6 0.00 0.00 0.00 0.04 -0.11 -0.01 0.07 -0.07 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 -0.05 -0.04 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.05 0.04 7 1 0.02 0.00 -0.01 -0.19 -0.17 -0.08 0.19 0.49 0.15 8 1 -0.02 0.00 0.01 -0.18 0.17 -0.08 -0.19 0.49 -0.15 9 1 -0.01 -0.01 0.00 0.00 0.01 0.01 0.16 0.37 0.12 10 1 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.16 0.37 -0.12 11 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.04 0.00 12 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.04 0.00 13 6 0.00 0.06 0.00 -0.06 0.00 -0.11 0.00 0.00 0.00 14 6 -0.07 -0.08 -0.09 0.12 -0.03 0.18 0.00 0.00 0.00 15 6 0.00 0.07 0.01 -0.09 0.13 -0.07 0.00 0.00 0.00 16 6 0.00 0.07 -0.01 -0.09 -0.13 -0.07 -0.01 0.00 0.00 17 6 0.07 -0.08 0.09 0.12 0.03 0.18 0.00 0.00 0.01 18 1 0.00 0.04 0.00 0.06 0.00 -0.01 0.00 0.01 0.00 19 1 0.00 -0.04 0.00 -0.07 0.00 -0.11 0.00 -0.01 0.00 20 1 0.33 0.09 0.34 -0.20 -0.25 -0.44 0.01 0.01 0.01 21 1 0.27 -0.36 0.18 0.05 -0.13 0.03 -0.01 0.01 0.00 22 1 -0.27 -0.36 -0.18 0.05 0.13 0.03 0.01 0.01 0.00 23 1 -0.33 0.09 -0.34 -0.20 0.25 -0.45 -0.01 0.01 -0.01 46 47 48 A A A Frequencies -- 1402.3958 1464.3572 1492.9525 Red. masses -- 2.2054 3.3662 1.6509 Frc consts -- 2.5555 4.2528 2.1680 IR Inten -- 0.0061 7.5464 14.7228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.06 -0.02 0.01 0.00 0.00 -0.01 0.00 2 6 0.08 0.05 0.08 0.06 0.26 0.01 -0.01 -0.09 -0.01 3 6 -0.08 0.05 -0.08 0.06 -0.26 0.01 -0.01 0.09 -0.01 4 6 0.09 0.00 0.06 -0.02 -0.01 0.00 0.00 0.01 0.00 5 6 -0.12 -0.07 -0.09 0.01 0.03 0.00 0.00 -0.01 0.00 6 6 0.12 -0.07 0.09 0.01 -0.03 0.00 0.00 0.01 0.00 7 1 -0.06 -0.34 -0.10 -0.27 -0.22 -0.14 0.07 0.07 0.06 8 1 0.06 -0.34 0.10 -0.27 0.22 -0.14 0.07 -0.07 0.06 9 1 0.17 0.51 0.14 0.00 0.02 0.00 0.01 0.00 0.01 10 1 -0.17 0.51 -0.14 0.00 -0.02 0.00 0.01 0.00 0.01 11 8 -0.01 0.00 0.00 -0.01 0.04 0.00 0.00 -0.02 0.00 12 8 0.01 0.00 0.00 -0.01 -0.04 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.03 0.00 0.04 -0.02 0.00 -0.06 14 6 0.00 0.00 0.01 -0.11 -0.03 -0.09 -0.01 -0.03 -0.02 15 6 -0.01 0.00 0.00 0.04 0.10 0.03 -0.01 0.13 -0.01 16 6 0.01 0.00 0.00 0.04 -0.10 0.03 -0.01 -0.13 -0.01 17 6 0.00 0.00 -0.01 -0.11 0.03 -0.09 -0.01 0.03 -0.02 18 1 0.00 -0.02 0.00 0.01 0.00 0.04 0.50 0.00 0.36 19 1 0.00 0.00 0.00 0.01 0.00 0.11 -0.23 0.00 0.58 20 1 0.00 -0.01 -0.01 0.29 0.13 0.27 0.12 0.02 0.11 21 1 0.01 -0.02 0.00 0.18 -0.13 0.15 0.14 -0.12 0.12 22 1 -0.01 -0.02 0.00 0.18 0.13 0.15 0.14 0.12 0.12 23 1 0.00 -0.01 0.01 0.29 -0.13 0.27 0.12 -0.02 0.11 49 50 51 A A A Frequencies -- 1508.2479 1510.3104 1672.2608 Red. masses -- 1.6906 3.1755 7.8820 Frc consts -- 2.2659 4.2677 12.9866 IR Inten -- 2.7258 15.2431 28.5772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.10 0.00 2 6 0.01 0.08 0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 3 6 0.01 -0.08 0.01 0.02 0.00 0.00 0.00 0.03 0.00 4 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.10 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.52 0.04 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 -0.52 0.04 7 1 -0.05 -0.05 -0.05 0.02 0.02 -0.01 0.03 0.01 0.02 8 1 -0.05 0.05 -0.05 -0.02 0.02 0.01 0.03 -0.01 0.02 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.34 -0.11 -0.26 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.34 0.11 -0.26 11 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.13 -0.02 12 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.13 -0.02 13 6 -0.02 0.00 -0.08 0.00 0.04 0.00 0.00 0.00 0.00 14 6 0.01 0.05 0.01 0.14 -0.04 0.12 0.01 0.00 0.00 15 6 0.02 -0.13 0.01 -0.18 0.09 -0.14 0.00 0.01 0.00 16 6 0.02 0.13 0.01 0.18 0.09 0.14 0.00 -0.01 0.00 17 6 0.01 -0.05 0.01 -0.14 -0.04 -0.12 0.01 0.00 0.00 18 1 0.48 0.00 0.32 0.00 -0.08 0.00 -0.01 0.00 0.00 19 1 -0.25 0.00 0.60 0.00 -0.33 0.00 0.01 0.00 -0.03 20 1 -0.13 0.00 -0.12 -0.12 -0.18 -0.15 -0.01 0.00 0.01 21 1 -0.15 0.14 -0.11 0.14 -0.50 0.10 0.01 0.00 0.00 22 1 -0.15 -0.14 -0.11 -0.14 -0.50 -0.10 0.01 0.00 0.00 23 1 -0.13 0.00 -0.12 0.11 -0.18 0.14 -0.01 0.00 0.01 52 53 54 A A A Frequencies -- 1740.9167 1741.1275 3021.4183 Red. masses -- 10.7846 9.8956 1.0729 Frc consts -- 19.2580 17.6748 5.7709 IR Inten -- 385.6475 73.8050 12.5932 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.49 -0.03 0.06 0.53 -0.03 0.00 0.00 0.00 2 6 0.00 -0.05 -0.01 -0.02 -0.08 -0.01 0.00 0.00 0.00 3 6 0.01 -0.06 0.01 -0.02 0.07 0.00 0.00 0.00 0.00 4 6 -0.05 0.56 0.04 0.05 -0.45 -0.03 0.00 0.00 0.00 5 6 0.00 -0.06 -0.01 0.01 0.17 0.01 0.00 0.00 0.00 6 6 0.00 -0.04 0.00 0.01 -0.17 0.02 0.00 0.00 0.00 7 1 0.09 0.17 0.07 0.11 0.19 0.07 0.00 0.00 0.00 8 1 -0.10 0.19 -0.08 0.10 -0.16 0.06 0.00 0.00 0.00 9 1 0.11 0.19 0.09 -0.15 -0.18 -0.13 0.00 0.00 0.00 10 1 -0.08 0.16 -0.07 -0.16 0.21 -0.14 0.00 0.00 0.00 11 8 0.03 -0.36 -0.03 -0.03 0.27 0.02 0.00 0.00 0.00 12 8 -0.03 -0.31 0.02 -0.03 -0.32 0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.07 14 6 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.02 0.00 0.01 0.00 0.01 -0.60 0.00 0.78 19 1 0.00 -0.01 0.00 -0.01 0.00 0.02 0.13 0.00 0.02 20 1 -0.05 -0.01 0.02 0.03 -0.01 -0.02 -0.01 0.01 -0.01 21 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 1 0.04 -0.01 -0.02 0.04 0.01 -0.02 -0.01 -0.01 -0.01 55 56 57 A A A Frequencies -- 3165.4540 3192.0927 3210.5690 Red. masses -- 1.0890 1.0868 1.0984 Frc consts -- 6.4289 6.5245 6.6707 IR Inten -- 4.0000 3.0122 12.1590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 0.03 -0.03 -0.04 0.04 -0.03 6 6 0.00 0.00 0.00 0.04 0.03 0.03 -0.04 -0.04 -0.03 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.03 0.04 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.03 0.04 9 1 0.00 0.00 0.00 0.48 -0.37 0.35 0.48 -0.38 0.35 10 1 0.00 0.00 0.00 -0.48 -0.37 -0.35 0.48 0.38 0.35 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 -0.08 0.00 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.94 0.00 0.32 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3213.9988 3216.1626 3226.2775 Red. masses -- 1.0880 1.0869 1.0925 Frc consts -- 6.6218 6.6237 6.6999 IR Inten -- 3.3289 1.2052 4.1762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.05 0.00 0.00 0.00 -0.02 0.03 -0.04 3 6 0.03 0.03 0.05 0.00 0.00 0.00 -0.02 -0.03 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.31 -0.35 0.53 0.01 -0.02 0.02 0.29 -0.32 0.48 8 1 -0.31 -0.35 -0.53 -0.01 -0.02 -0.02 0.29 0.32 0.48 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.03 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 0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 -0.03 -0.03 -0.03 -0.01 -0.01 -0.01 16 6 0.00 0.00 0.00 0.03 -0.03 0.03 -0.01 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 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 0.02 0.00 0.01 20 1 0.00 0.02 0.00 0.05 -0.27 0.06 0.03 -0.19 0.04 21 1 -0.02 -0.02 -0.01 0.38 0.37 0.37 0.11 0.11 0.11 22 1 0.02 -0.02 0.01 -0.38 0.37 -0.37 0.11 -0.11 0.11 23 1 0.00 0.02 0.00 -0.05 -0.27 -0.06 0.03 0.19 0.04 61 62 63 A A A Frequencies -- 3228.0466 3236.9825 3243.7683 Red. masses -- 1.0922 1.0952 1.1035 Frc consts -- 6.7052 6.7612 6.8412 IR Inten -- 3.9879 5.7687 5.8209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.12 -0.14 0.20 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.12 0.14 0.20 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 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 0.01 -0.04 0.01 -0.01 0.05 -0.01 0.01 -0.04 0.01 15 6 0.02 0.03 0.02 0.02 0.01 0.02 -0.03 -0.03 -0.03 16 6 0.02 -0.03 0.02 -0.02 0.01 -0.02 -0.03 0.03 -0.03 17 6 0.01 0.04 0.01 0.01 0.05 0.01 0.01 0.04 0.01 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 19 1 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.02 20 1 -0.08 0.45 -0.11 0.11 -0.62 0.15 -0.09 0.47 -0.11 21 1 -0.26 -0.26 -0.26 -0.17 -0.16 -0.16 0.30 0.29 0.29 22 1 -0.26 0.26 -0.26 0.17 -0.16 0.16 0.29 -0.29 0.29 23 1 -0.08 -0.45 -0.11 -0.11 -0.62 -0.15 -0.09 -0.47 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 1605.737302035.364883051.09195 X 0.99985 0.00002 0.01723 Y -0.00002 1.00000 0.00000 Z -0.01723 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05394 0.04255 0.02839 Rotational constants (GHZ): 1.12393 0.88669 0.59151 1 imaginary frequencies ignored. Zero-point vibrational energy 475727.9 (Joules/Mol) 113.70170 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.27 140.79 174.45 226.29 257.76 (Kelvin) 367.84 400.15 599.52 641.25 644.90 683.50 684.52 810.20 848.07 902.94 1095.06 1111.49 1122.93 1144.38 1159.08 1165.27 1216.56 1228.06 1292.38 1319.41 1341.34 1392.77 1415.45 1415.80 1441.06 1475.12 1481.65 1550.88 1580.55 1589.35 1624.39 1635.87 1675.79 1783.18 1875.48 1896.28 1908.24 1992.31 1999.85 2017.73 2106.88 2148.02 2170.03 2173.00 2406.01 2504.79 2505.09 4347.14 4554.38 4592.70 4619.29 4624.22 4627.33 4641.89 4644.43 4657.29 4667.05 Zero-point correction= 0.181195 (Hartree/Particle) Thermal correction to Energy= 0.191427 Thermal correction to Enthalpy= 0.192371 Thermal correction to Gibbs Free Energy= 0.145226 Sum of electronic and zero-point Energies= -575.345340 Sum of electronic and thermal Energies= -575.335108 Sum of electronic and thermal Enthalpies= -575.334164 Sum of electronic and thermal Free Energies= -575.381309 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.122 40.774 99.225 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.679 Vibrational 118.345 34.813 27.177 Vibration 1 0.600 1.963 3.905 Vibration 2 0.603 1.951 3.497 Vibration 3 0.609 1.931 3.080 Vibration 4 0.621 1.894 2.582 Vibration 5 0.629 1.868 2.337 Vibration 6 0.666 1.753 1.691 Vibration 7 0.679 1.714 1.545 Vibration 8 0.780 1.434 0.903 Vibration 9 0.805 1.370 0.809 Vibration 10 0.807 1.365 0.801 Vibration 11 0.832 1.305 0.724 Vibration 12 0.832 1.304 0.722 Vibration 13 0.919 1.111 0.518 Vibration 14 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.158774D-66 -66.799222 -153.810893 Total V=0 0.350430D+17 16.544601 38.095352 Vib (Bot) 0.155601D-80 -80.807988 -186.067269 Vib (Bot) 1 0.259333D+01 0.413858 0.952943 Vib (Bot) 2 0.209809D+01 0.321824 0.741026 Vib (Bot) 3 0.168498D+01 0.226596 0.521757 Vib (Bot) 4 0.128644D+01 0.109391 0.251882 Vib (Bot) 5 0.112143D+01 0.049772 0.114603 Vib (Bot) 6 0.761322D+00 -0.118431 -0.272699 Vib (Bot) 7 0.691983D+00 -0.159905 -0.368194 Vib (Bot) 8 0.422461D+00 -0.374213 -0.861658 Vib (Bot) 9 0.386106D+00 -0.413294 -0.951644 Vib (Bot) 10 0.383138D+00 -0.416644 -0.959359 Vib (Bot) 11 0.353547D+00 -0.451553 -1.039739 Vib (Bot) 12 0.352805D+00 -0.452465 -1.041840 Vib (Bot) 13 0.275165D+00 -0.560408 -1.290386 Vib (Bot) 14 0.256072D+00 -0.591638 -1.362297 Vib (V=0) 0.343427D+03 2.535835 5.838976 Vib (V=0) 1 0.314109D+01 0.497081 1.144570 Vib (V=0) 2 0.265684D+01 0.424366 0.977139 Vib (V=0) 3 0.225760D+01 0.353648 0.814304 Vib (V=0) 4 0.188019D+01 0.274203 0.631375 Vib (V=0) 5 0.172784D+01 0.237505 0.546875 Vib (V=0) 6 0.141083D+01 0.149475 0.344178 Vib (V=0) 7 0.135372D+01 0.131529 0.302857 Vib (V=0) 8 0.115458D+01 0.062424 0.143735 Vib (V=0) 9 0.113173D+01 0.053741 0.123744 Vib (V=0) 10 0.112992D+01 0.053046 0.122144 Vib (V=0) 11 0.111237D+01 0.046249 0.106492 Vib (V=0) 12 0.111194D+01 0.046082 0.106107 Vib (V=0) 13 0.107071D+01 0.029674 0.068327 Vib (V=0) 14 0.106176D+01 0.026026 0.059927 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.113040D+07 6.053232 13.938083 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008637 -0.000003795 0.000004469 2 6 0.000012044 0.000039885 -0.000004781 3 6 -0.000011711 -0.000028061 -0.000002025 4 6 0.000013164 0.000003034 0.000002354 5 6 -0.000000872 -0.000002194 0.000002010 6 6 -0.000001543 0.000000214 0.000000584 7 1 0.000002118 0.000000905 0.000001172 8 1 0.000005373 -0.000003286 0.000007572 9 1 0.000000098 -0.000000424 0.000000519 10 1 0.000000130 0.000000221 0.000000454 11 8 0.000001320 -0.000005698 0.000000366 12 8 0.000003935 0.000009866 0.000000374 13 6 0.000008639 0.000002589 -0.000008265 14 6 0.000005774 0.000002501 -0.000007325 15 6 -0.000019198 0.000011473 0.000005952 16 6 -0.000010235 -0.000010741 0.000003946 17 6 0.000006972 -0.000014699 -0.000004702 18 1 -0.000000233 0.000000778 -0.000001373 19 1 -0.000000313 -0.000001124 -0.000000711 20 1 -0.000008905 -0.000000699 -0.000005696 21 1 0.000000507 0.000000217 0.000001177 22 1 -0.000000091 -0.000000662 0.000000574 23 1 0.000001664 -0.000000298 0.000003355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039885 RMS 0.000008238 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031065 RMS 0.000004397 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02478 0.00308 0.00426 0.00559 0.00846 Eigenvalues --- 0.01199 0.01275 0.01421 0.01521 0.01723 Eigenvalues --- 0.01945 0.02129 0.02200 0.02640 0.02789 Eigenvalues --- 0.02945 0.03347 0.03601 0.03699 0.04164 Eigenvalues --- 0.04238 0.04669 0.04955 0.05045 0.05361 Eigenvalues --- 0.06541 0.06646 0.07103 0.08122 0.08669 Eigenvalues --- 0.10251 0.10423 0.10980 0.11822 0.14487 Eigenvalues --- 0.15471 0.15728 0.17591 0.20472 0.21771 Eigenvalues --- 0.22861 0.24839 0.26071 0.28554 0.30506 Eigenvalues --- 0.30611 0.31473 0.32592 0.33676 0.35538 Eigenvalues --- 0.36169 0.36237 0.36551 0.36620 0.36630 Eigenvalues --- 0.36807 0.36838 0.36970 0.39303 0.43811 Eigenvalues --- 0.55823 0.80944 0.81115 Eigenvectors required to have negative eigenvalues: R6 R9 D14 D12 D53 1 0.57797 0.57795 0.14331 -0.14327 0.14235 D62 D5 D32 R4 D65 1 -0.14235 -0.11124 0.11115 -0.10951 -0.10494 Angle between quadratic step and forces= 67.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018772 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80128 0.00000 0.00000 -0.00003 -0.00003 2.80125 R2 2.81738 0.00000 0.00000 0.00001 0.00001 2.81739 R3 2.32035 -0.00001 0.00000 0.00000 0.00000 2.32035 R4 2.66709 -0.00003 0.00000 -0.00009 -0.00009 2.66701 R5 2.04818 0.00000 0.00000 -0.00001 -0.00001 2.04818 R6 4.20638 0.00000 0.00000 0.00059 0.00059 4.20696 R7 2.80123 -0.00001 0.00000 0.00003 0.00003 2.80125 R8 2.04819 0.00000 0.00000 -0.00001 -0.00001 2.04818 R9 4.20786 -0.00002 0.00000 -0.00090 -0.00090 4.20696 R10 2.81739 0.00000 0.00000 -0.00001 -0.00001 2.81739 R11 2.32036 -0.00001 0.00000 -0.00001 -0.00001 2.32035 R12 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R13 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R14 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R15 2.85152 0.00000 0.00000 0.00002 0.00002 2.85154 R16 2.85154 0.00000 0.00000 -0.00001 -0.00001 2.85153 R17 2.08356 0.00000 0.00000 0.00000 0.00000 2.08355 R18 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R19 2.65684 -0.00002 0.00000 0.00000 0.00000 2.65684 R20 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R21 2.64419 0.00001 0.00000 0.00002 0.00002 2.64421 R22 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R23 2.65688 -0.00001 0.00000 -0.00005 -0.00005 2.65684 R24 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R25 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 A1 2.04589 0.00000 0.00000 0.00001 0.00001 2.04589 A2 2.13945 -0.00001 0.00000 0.00001 0.00001 2.13945 A3 2.09772 0.00000 0.00000 -0.00001 -0.00001 2.09771 A4 2.10446 0.00000 0.00000 0.00001 0.00001 2.10447 A5 1.98023 0.00000 0.00000 0.00005 0.00005 1.98028 A6 1.72688 0.00000 0.00000 -0.00001 -0.00001 1.72687 A7 2.09598 0.00000 0.00000 0.00004 0.00004 2.09602 A8 1.77428 0.00000 0.00000 -0.00010 -0.00010 1.77418 A9 1.62988 0.00000 0.00000 -0.00010 -0.00010 1.62979 A10 2.10446 0.00000 0.00000 0.00001 0.00001 2.10447 A11 2.09603 0.00000 0.00000 -0.00001 -0.00001 2.09602 A12 1.77403 0.00000 0.00000 0.00015 0.00015 1.77418 A13 1.98029 0.00000 0.00000 -0.00001 -0.00001 1.98028 A14 1.72699 -0.00001 0.00000 -0.00011 -0.00011 1.72687 A15 1.62982 0.00000 0.00000 -0.00003 -0.00003 1.62979 A16 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A17 2.13948 0.00000 0.00000 -0.00002 -0.00002 2.13945 A18 2.09769 0.00000 0.00000 0.00002 0.00002 2.09771 A19 2.12753 0.00000 0.00000 -0.00002 -0.00002 2.12751 A20 2.01721 0.00000 0.00000 0.00001 0.00001 2.01722 A21 2.13799 0.00000 0.00000 0.00001 0.00001 2.13800 A22 2.12751 -0.00001 0.00000 0.00000 0.00000 2.12751 A23 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A24 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A25 1.74405 0.00000 0.00000 0.00002 0.00002 1.74407 A26 1.88551 0.00000 0.00000 -0.00002 -0.00002 1.88550 A27 2.03130 0.00000 0.00000 0.00000 0.00000 2.03130 A28 1.88547 0.00000 0.00000 0.00002 0.00002 1.88550 A29 2.03133 0.00000 0.00000 -0.00002 -0.00002 2.03130 A30 1.87693 0.00000 0.00000 0.00000 0.00000 1.87692 A31 1.59598 0.00000 0.00000 0.00020 0.00020 1.59618 A32 1.70812 0.00000 0.00000 0.00011 0.00011 1.70823 A33 1.78874 0.00000 0.00000 -0.00022 -0.00022 1.78852 A34 1.85767 0.00000 0.00000 -0.00005 -0.00005 1.85762 A35 2.15857 0.00000 0.00000 0.00000 0.00000 2.15857 A36 2.17515 0.00000 0.00000 0.00002 0.00002 2.17517 A37 1.90087 0.00000 0.00000 0.00001 0.00001 1.90088 A38 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 A39 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18946 A40 1.90087 0.00000 0.00000 0.00001 0.00001 1.90088 A41 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18946 A42 2.18446 0.00000 0.00000 0.00001 0.00001 2.18447 A43 1.59637 -0.00001 0.00000 -0.00019 -0.00019 1.59618 A44 1.70837 0.00000 0.00000 -0.00014 -0.00014 1.70822 A45 1.78838 0.00001 0.00000 0.00014 0.00014 1.78853 A46 1.85763 0.00000 0.00000 -0.00001 -0.00001 1.85762 A47 2.15856 0.00000 0.00000 0.00001 0.00001 2.15857 A48 2.17511 0.00000 0.00000 0.00006 0.00006 2.17517 D1 -0.10857 0.00000 0.00000 0.00011 0.00011 -0.10846 D2 -2.77939 0.00000 0.00000 -0.00011 -0.00011 -2.77950 D3 1.79915 0.00000 0.00000 -0.00001 -0.00001 1.79914 D4 3.01596 0.00000 0.00000 0.00010 0.00010 3.01606 D5 0.34515 0.00000 0.00000 -0.00012 -0.00012 0.34502 D6 -1.35950 0.00000 0.00000 -0.00002 -0.00002 -1.35953 D7 0.11010 0.00000 0.00000 -0.00011 -0.00011 0.10999 D8 -3.06299 0.00000 0.00000 -0.00008 -0.00008 -3.06307 D9 -3.01486 0.00000 0.00000 -0.00010 -0.00010 -3.01496 D10 0.09523 0.00000 0.00000 -0.00007 -0.00007 0.09516 D11 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D12 -2.64016 0.00000 0.00000 0.00000 0.00000 -2.64015 D13 1.88205 0.00000 0.00000 -0.00005 -0.00005 1.88200 D14 2.63993 0.00000 0.00000 0.00023 0.00023 2.64015 D15 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D16 -1.76122 0.00000 0.00000 0.00019 0.00019 -1.76103 D17 -1.88206 0.00000 0.00000 0.00006 0.00006 -1.88200 D18 1.76095 0.00000 0.00000 0.00008 0.00008 1.76103 D19 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D20 -1.49858 0.00000 0.00000 -0.00002 -0.00002 -1.49860 D21 2.92037 0.00000 0.00000 0.00002 0.00002 2.92039 D22 0.68328 0.00000 0.00000 -0.00004 -0.00004 0.68324 D23 0.66452 0.00000 0.00000 -0.00005 -0.00005 0.66447 D24 -1.19972 0.00000 0.00000 0.00000 0.00000 -1.19972 D25 2.84638 0.00000 0.00000 -0.00007 -0.00007 2.84631 D26 2.78807 0.00000 0.00000 -0.00005 -0.00005 2.78802 D27 0.92383 0.00000 0.00000 -0.00001 -0.00001 0.92382 D28 -1.31326 0.00000 0.00000 -0.00007 -0.00007 -1.31333 D29 0.10854 0.00000 0.00000 -0.00009 -0.00009 0.10846 D30 -3.01594 0.00000 0.00000 -0.00013 -0.00013 -3.01606 D31 2.77960 0.00000 0.00000 -0.00011 -0.00011 2.77949 D32 -0.34488 0.00000 0.00000 -0.00014 -0.00014 -0.34502 D33 -1.79895 0.00000 0.00000 -0.00019 -0.00019 -1.79914 D34 1.35976 0.00000 0.00000 -0.00023 -0.00023 1.35952 D35 -0.66447 0.00000 0.00000 -0.00001 -0.00001 -0.66447 D36 1.19974 0.00000 0.00000 -0.00002 -0.00002 1.19972 D37 -2.84628 0.00000 0.00000 -0.00003 -0.00003 -2.84631 D38 1.49858 0.00000 0.00000 0.00002 0.00002 1.49860 D39 -2.92040 0.00000 0.00000 0.00000 0.00000 -2.92039 D40 -0.68324 0.00000 0.00000 0.00000 0.00000 -0.68324 D41 -2.78800 0.00000 0.00000 -0.00001 -0.00002 -2.78802 D42 -0.92380 0.00000 0.00000 -0.00003 -0.00003 -0.92382 D43 1.31337 0.00000 0.00000 -0.00004 -0.00004 1.31333 D44 -0.11008 0.00000 0.00000 0.00009 0.00009 -0.10999 D45 3.06301 0.00000 0.00000 0.00007 0.00007 3.06307 D46 3.01483 0.00000 0.00000 0.00013 0.00013 3.01496 D47 -0.09527 0.00000 0.00000 0.00010 0.00010 -0.09516 D48 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D49 -3.10791 0.00000 0.00000 -0.00003 -0.00003 -3.10793 D50 3.10790 0.00000 0.00000 0.00004 0.00004 3.10794 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 1.21917 0.00000 0.00000 0.00011 0.00011 1.21928 D53 -0.50240 0.00000 0.00000 -0.00006 -0.00006 -0.50246 D54 3.07032 0.00000 0.00000 -0.00001 -0.00001 3.07031 D55 -3.09540 0.00000 0.00000 0.00014 0.00014 -3.09525 D56 1.46622 0.00000 0.00000 -0.00003 -0.00003 1.46619 D57 -1.24424 0.00000 0.00000 0.00002 0.00002 -1.24422 D58 -0.98326 0.00000 0.00000 0.00013 0.00013 -0.98313 D59 -2.70483 0.00000 0.00000 -0.00004 -0.00004 -2.70487 D60 0.86789 0.00000 0.00000 0.00001 0.00001 0.86790 D61 -1.21949 0.00001 0.00000 0.00022 0.00022 -1.21928 D62 0.50245 0.00000 0.00000 0.00001 0.00001 0.50246 D63 -3.07048 0.00000 0.00000 0.00017 0.00017 -3.07031 D64 3.09504 0.00000 0.00000 0.00022 0.00022 3.09526 D65 -1.46621 0.00000 0.00000 0.00001 0.00001 -1.46619 D66 1.24405 0.00000 0.00000 0.00017 0.00017 1.24423 D67 0.98291 0.00000 0.00000 0.00022 0.00022 0.98313 D68 2.70485 0.00000 0.00000 0.00002 0.00002 2.70487 D69 -0.86807 0.00000 0.00000 0.00018 0.00018 -0.86789 D70 -1.30459 0.00000 0.00000 -0.00015 -0.00015 -1.30474 D71 1.70432 0.00000 0.00000 -0.00019 -0.00019 1.70414 D72 0.33353 0.00000 0.00000 0.00009 0.00009 0.33362 D73 -2.94074 0.00000 0.00000 0.00005 0.00005 -2.94069 D74 3.03879 0.00000 0.00000 0.00003 0.00003 3.03882 D75 -0.23548 0.00000 0.00000 0.00000 0.00000 -0.23549 D76 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D77 3.00844 0.00000 0.00000 -0.00004 -0.00004 3.00840 D78 -3.00835 0.00000 0.00000 -0.00006 -0.00006 -3.00840 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 1.30493 -0.00001 0.00000 -0.00019 -0.00019 1.30474 D81 -0.33367 0.00000 0.00000 0.00005 0.00005 -0.33362 D82 -3.03873 0.00000 0.00000 -0.00009 -0.00009 -3.03882 D83 -1.70389 -0.00001 0.00000 -0.00025 -0.00025 -1.70414 D84 2.94070 0.00000 0.00000 0.00000 0.00000 2.94069 D85 0.23564 0.00000 0.00000 -0.00015 -0.00015 0.23549 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000921 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-1.624990D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4824 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4909 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2279 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4114 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0839 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2259 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4823 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0839 -DE/DX = 0.0 ! ! R9 R(3,14) 2.2267 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4909 -DE/DX = 0.0 ! ! R11 R(4,11) 1.2279 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3439 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0872 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0872 -DE/DX = 0.0 ! ! R15 R(13,14) 1.509 -DE/DX = 0.0 ! ! R16 R(13,17) 1.509 -DE/DX = 0.0 ! ! R17 R(13,18) 1.1026 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0896 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4059 -DE/DX = 0.0 ! ! R20 R(14,20) 1.0846 -DE/DX = 0.0 ! ! R21 R(15,16) 1.3992 -DE/DX = 0.0 ! ! R22 R(15,21) 1.0849 -DE/DX = 0.0 ! ! R23 R(16,17) 1.406 -DE/DX = 0.0 ! ! R24 R(16,22) 1.0849 -DE/DX = 0.0 ! ! R25 R(17,23) 1.0846 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.2207 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.5814 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.1907 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5767 -DE/DX = 0.0 ! ! A5 A(1,2,7) 113.4587 -DE/DX = 0.0 ! ! A6 A(1,2,17) 98.9429 -DE/DX = 0.0 ! ! A7 A(3,2,7) 120.0906 -DE/DX = 0.0 ! ! A8 A(3,2,17) 101.6588 -DE/DX = 0.0 ! ! A9 A(7,2,17) 93.3854 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5765 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.0935 -DE/DX = 0.0 ! ! A12 A(2,3,14) 101.6447 -DE/DX = 0.0 ! ! A13 A(4,3,8) 113.462 -DE/DX = 0.0 ! ! A14 A(4,3,14) 98.949 -DE/DX = 0.0 ! ! A15 A(8,3,14) 93.3816 -DE/DX = 0.0 ! ! A16 A(3,4,5) 117.2208 -DE/DX = 0.0 ! ! A17 A(3,4,11) 122.583 -DE/DX = 0.0 ! ! A18 A(5,4,11) 120.1889 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.8986 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.5778 -DE/DX = 0.0 ! ! A21 A(6,5,9) 122.4978 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.8974 -DE/DX = 0.0 ! ! A23 A(1,6,10) 115.5784 -DE/DX = 0.0 ! ! A24 A(5,6,10) 122.4984 -DE/DX = 0.0 ! ! A25 A(14,13,17) 99.9267 -DE/DX = 0.0 ! ! A26 A(14,13,18) 108.032 -DE/DX = 0.0 ! ! A27 A(14,13,19) 116.3849 -DE/DX = 0.0 ! ! A28 A(17,13,18) 108.0297 -DE/DX = 0.0 ! ! A29 A(17,13,19) 116.3865 -DE/DX = 0.0 ! ! A30 A(18,13,19) 107.54 -DE/DX = 0.0 ! ! A31 A(3,14,13) 91.4429 -DE/DX = 0.0 ! ! A32 A(3,14,15) 97.8679 -DE/DX = 0.0 ! ! A33 A(3,14,20) 102.4874 -DE/DX = 0.0 ! ! A34 A(13,14,15) 106.4368 -DE/DX = 0.0 ! ! A35 A(13,14,20) 123.6769 -DE/DX = 0.0 ! ! A36 A(15,14,20) 124.6269 -DE/DX = 0.0 ! ! A37 A(14,15,16) 108.9121 -DE/DX = 0.0 ! ! A38 A(14,15,21) 125.1609 -DE/DX = 0.0 ! ! A39 A(16,15,21) 125.4476 -DE/DX = 0.0 ! ! A40 A(15,16,17) 108.9121 -DE/DX = 0.0 ! ! A41 A(15,16,22) 125.4473 -DE/DX = 0.0 ! ! A42 A(17,16,22) 125.1604 -DE/DX = 0.0 ! ! A43 A(2,17,13) 91.4655 -DE/DX = 0.0 ! ! A44 A(2,17,16) 97.8821 -DE/DX = 0.0 ! ! A45 A(2,17,23) 102.4667 -DE/DX = 0.0 ! ! A46 A(13,17,16) 106.4344 -DE/DX = 0.0 ! ! A47 A(13,17,23) 123.6766 -DE/DX = 0.0 ! ! A48 A(16,17,23) 124.6246 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.2207 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -159.2471 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 103.0837 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 172.8018 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) 19.7754 -DE/DX = 0.0 ! ! D6 D(12,1,2,17) -77.8938 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 6.3085 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -175.4966 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -172.7386 -DE/DX = 0.0 ! ! D10 D(12,1,6,10) 5.4563 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0008 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -151.2698 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) 107.8335 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) 151.2567 -DE/DX = 0.0 ! ! D15 D(7,2,3,8) -0.0139 -DE/DX = 0.0 ! ! D16 D(7,2,3,14) -100.9106 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) -107.8341 -DE/DX = 0.0 ! ! D18 D(17,2,3,8) 100.8953 -DE/DX = 0.0 ! ! D19 D(17,2,3,14) -0.0014 -DE/DX = 0.0 ! ! D20 D(1,2,17,13) -85.8621 -DE/DX = 0.0 ! ! D21 D(1,2,17,16) 167.3249 -DE/DX = 0.0 ! ! D22 D(1,2,17,23) 39.1491 -DE/DX = 0.0 ! ! D23 D(3,2,17,13) 38.0741 -DE/DX = 0.0 ! ! D24 D(3,2,17,16) -68.7389 -DE/DX = 0.0 ! ! D25 D(3,2,17,23) 163.0853 -DE/DX = 0.0 ! ! D26 D(7,2,17,13) 159.7445 -DE/DX = 0.0 ! ! D27 D(7,2,17,16) 52.9314 -DE/DX = 0.0 ! ! D28 D(7,2,17,23) -75.2443 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 6.2191 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -172.8004 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 159.2594 -DE/DX = 0.0 ! ! D32 D(8,3,4,11) -19.7602 -DE/DX = 0.0 ! ! D33 D(14,3,4,5) -103.0722 -DE/DX = 0.0 ! ! D34 D(14,3,4,11) 77.9083 -DE/DX = 0.0 ! ! D35 D(2,3,14,13) -38.0712 -DE/DX = 0.0 ! ! D36 D(2,3,14,15) 68.7399 -DE/DX = 0.0 ! ! D37 D(2,3,14,20) -163.0801 -DE/DX = 0.0 ! ! D38 D(4,3,14,13) 85.8623 -DE/DX = 0.0 ! ! D39 D(4,3,14,15) -167.3265 -DE/DX = 0.0 ! ! D40 D(4,3,14,20) -39.1465 -DE/DX = 0.0 ! ! D41 D(8,3,14,13) -159.7407 -DE/DX = 0.0 ! ! D42 D(8,3,14,15) -52.9296 -DE/DX = 0.0 ! ! D43 D(8,3,14,20) 75.2504 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) -6.3073 -DE/DX = 0.0 ! ! D45 D(3,4,5,9) 175.4973 -DE/DX = 0.0 ! ! D46 D(11,4,5,6) 172.737 -DE/DX = 0.0 ! ! D47 D(11,4,5,9) -5.4584 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) -0.0006 -DE/DX = 0.0 ! ! D49 D(4,5,6,10) -178.0701 -DE/DX = 0.0 ! ! D50 D(9,5,6,1) 178.0694 -DE/DX = 0.0 ! ! D51 D(9,5,6,10) -0.0001 -DE/DX = 0.0 ! ! D52 D(17,13,14,3) 69.8531 -DE/DX = 0.0 ! ! D53 D(17,13,14,15) -28.7854 -DE/DX = 0.0 ! ! D54 D(17,13,14,20) 175.9162 -DE/DX = 0.0 ! ! D55 D(18,13,14,3) -177.3531 -DE/DX = 0.0 ! ! D56 D(18,13,14,15) 84.0085 -DE/DX = 0.0 ! ! D57 D(18,13,14,20) -71.2899 -DE/DX = 0.0 ! ! D58 D(19,13,14,3) -56.3367 -DE/DX = 0.0 ! ! D59 D(19,13,14,15) -154.9752 -DE/DX = 0.0 ! ! D60 D(19,13,14,20) 49.7264 -DE/DX = 0.0 ! ! D61 D(14,13,17,2) -69.8719 -DE/DX = 0.0 ! ! D62 D(14,13,17,16) 28.788 -DE/DX = 0.0 ! ! D63 D(14,13,17,23) -175.9255 -DE/DX = 0.0 ! ! D64 D(18,13,17,2) 177.3325 -DE/DX = 0.0 ! ! D65 D(18,13,17,16) -84.0075 -DE/DX = 0.0 ! ! D66 D(18,13,17,23) 71.2789 -DE/DX = 0.0 ! ! D67 D(19,13,17,2) 56.3168 -DE/DX = 0.0 ! ! D68 D(19,13,17,16) 154.9767 -DE/DX = 0.0 ! ! D69 D(19,13,17,23) -49.7368 -DE/DX = 0.0 ! ! D70 D(3,14,15,16) -74.7476 -DE/DX = 0.0 ! ! D71 D(3,14,15,21) 97.6506 -DE/DX = 0.0 ! ! D72 D(13,14,15,16) 19.1097 -DE/DX = 0.0 ! ! D73 D(13,14,15,21) -168.4921 -DE/DX = 0.0 ! ! D74 D(20,14,15,16) 174.1097 -DE/DX = 0.0 ! ! D75 D(20,14,15,21) -13.4922 -DE/DX = 0.0 ! ! D76 D(14,15,16,17) 0.0055 -DE/DX = 0.0 ! ! D77 D(14,15,16,22) 172.3708 -DE/DX = 0.0 ! ! D78 D(21,15,16,17) -172.3655 -DE/DX = 0.0 ! ! D79 D(21,15,16,22) -0.0001 -DE/DX = 0.0 ! ! D80 D(15,16,17,2) 74.767 -DE/DX = 0.0 ! ! D81 D(15,16,17,13) -19.1181 -DE/DX = 0.0 ! ! D82 D(15,16,17,23) -174.1065 -DE/DX = 0.0 ! ! D83 D(22,16,17,2) -97.6255 -DE/DX = 0.0 ! ! D84 D(22,16,17,13) 168.4894 -DE/DX = 0.0 ! ! D85 D(22,16,17,23) 13.501 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C11H10O2|CAB14|16- Nov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-1.19640562,-1.45978118,-0.2492 5548|C,-0.1103261,-0.70562178,-0.91940897|C,-0.11046952,0.70574345,-0. 91945364|C,-1.19667395,1.45970702,-0.24934332|C,-2.19144166,0.67182474 ,0.53325775|C,-2.19131719,-0.67205985,0.53330552|H,0.3526901,-1.249009 92,-1.73493341|H,0.35262217,1.24922294,-1.73487897|H,-2.93087122,1.255 88664,1.07556217|H,-2.93063283,-1.25622913,1.07564912|O,-1.30500333,2. 67979977,-0.33498055|O,-1.30443938,-2.67989975,-0.33481836|C,1.1546883 5,-0.00004514,1.38393865|C,1.5480073,1.15539845,0.49669306|C,2.6117313 4,0.69972423,-0.30175349|C,2.6115459,-0.69951845,-0.30202541|C,1.54760 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Job cpu time: 0 days 0 hours 15 minutes 9.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 18:35:46 2016.