Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6088. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 29-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product1_fr eeze_2_OPT+FRQ.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45759 1.1483 -0.22124 C 0.33725 0.69063 -1.07437 C 0.33809 -0.69108 -1.07446 C 1.45897 -1.14731 -0.22114 O 2.00587 0.00069 0.34965 H -0.03906 1.32115 -1.8471 H -0.03765 -1.32204 -1.84708 O 1.8749 2.24025 0.01178 O 1.87714 -2.23895 0.01201 C -2.38233 -0.78061 -0.52368 C -2.38274 0.77937 -0.52382 H -2.35479 -1.16983 -1.5326 H -3.30641 -1.13106 -0.07619 H -3.30728 1.12939 -0.07692 H -2.35472 1.16824 -1.53269 H -1.09097 2.41573 0.23144 H -0.30199 1.22626 2.20698 H -0.30127 -1.22607 2.20735 H -1.08941 -2.41654 0.23158 C -1.24551 1.35522 0.30157 C -0.82544 0.69262 1.43839 C -0.82477 -0.69298 1.43842 C -1.24439 -1.35604 0.30161 Add virtual bond connecting atoms H12 and H7 Dist= 4.43D+00. Add virtual bond connecting atoms H15 and H6 Dist= 4.43D+00. Add virtual bond connecting atoms C20 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C23 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 2 20 D B 3 23 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4807 estimate D2E/DX2 ! ! R2 R(1,5) 1.3941 estimate D2E/DX2 ! ! R3 R(1,8) 1.192 estimate D2E/DX2 ! ! R4 R(2,3) 1.3817 estimate D2E/DX2 ! ! R5 R(2,6) 1.066 estimate D2E/DX2 ! ! R6 R(2,20) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(3,4) 1.4808 estimate D2E/DX2 ! ! R8 R(3,7) 1.0659 estimate D2E/DX2 ! ! R9 R(3,23) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(4,5) 1.3938 estimate D2E/DX2 ! ! R11 R(4,9) 1.192 estimate D2E/DX2 ! ! R12 R(6,15) 2.3419 estimate D2E/DX2 ! ! R13 R(7,12) 2.3433 estimate D2E/DX2 ! ! R14 R(10,11) 1.56 estimate D2E/DX2 ! ! R15 R(10,12) 1.0817 estimate D2E/DX2 ! ! R16 R(10,13) 1.0849 estimate D2E/DX2 ! ! R17 R(10,23) 1.5189 estimate D2E/DX2 ! ! R18 R(11,14) 1.0849 estimate D2E/DX2 ! ! R19 R(11,15) 1.0816 estimate D2E/DX2 ! ! R20 R(11,20) 1.5186 estimate D2E/DX2 ! ! R21 R(16,20) 1.074 estimate D2E/DX2 ! ! R22 R(17,21) 1.0721 estimate D2E/DX2 ! ! R23 R(18,22) 1.0721 estimate D2E/DX2 ! ! R24 R(19,23) 1.0741 estimate D2E/DX2 ! ! R25 R(20,21) 1.3813 estimate D2E/DX2 ! ! R26 R(21,22) 1.3856 estimate D2E/DX2 ! ! R27 R(22,23) 1.3813 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.2051 estimate D2E/DX2 ! ! A2 A(2,1,8) 131.3518 estimate D2E/DX2 ! ! A3 A(5,1,8) 122.4369 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.9787 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.1292 estimate D2E/DX2 ! ! A6 A(1,2,20) 95.1993 estimate D2E/DX2 ! ! A7 A(3,2,6) 126.276 estimate D2E/DX2 ! ! A8 A(3,2,20) 107.6117 estimate D2E/DX2 ! ! A9 A(6,2,20) 91.1873 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.9706 estimate D2E/DX2 ! ! A11 A(2,3,7) 126.2822 estimate D2E/DX2 ! ! A12 A(2,3,23) 107.5643 estimate D2E/DX2 ! ! A13 A(4,3,7) 120.1417 estimate D2E/DX2 ! ! A14 A(4,3,23) 95.216 estimate D2E/DX2 ! ! A15 A(7,3,23) 91.1975 estimate D2E/DX2 ! ! A16 A(3,4,5) 106.2144 estimate D2E/DX2 ! ! A17 A(3,4,9) 131.3319 estimate D2E/DX2 ! ! A18 A(5,4,9) 122.4473 estimate D2E/DX2 ! ! A19 A(1,5,4) 110.8539 estimate D2E/DX2 ! ! A20 A(2,6,15) 102.3053 estimate D2E/DX2 ! ! A21 A(3,7,12) 102.2887 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.0843 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.8345 estimate D2E/DX2 ! ! A24 A(11,10,23) 112.2773 estimate D2E/DX2 ! ! A25 A(12,10,13) 106.8674 estimate D2E/DX2 ! ! A26 A(12,10,23) 110.5717 estimate D2E/DX2 ! ! A27 A(13,10,23) 106.9557 estimate D2E/DX2 ! ! A28 A(10,11,14) 108.8338 estimate D2E/DX2 ! ! A29 A(10,11,15) 111.0766 estimate D2E/DX2 ! ! A30 A(10,11,20) 112.2687 estimate D2E/DX2 ! ! A31 A(14,11,15) 106.8766 estimate D2E/DX2 ! ! A32 A(14,11,20) 106.9742 estimate D2E/DX2 ! ! A33 A(15,11,20) 110.5631 estimate D2E/DX2 ! ! A34 A(7,12,10) 100.0033 estimate D2E/DX2 ! ! A35 A(6,15,11) 100.0389 estimate D2E/DX2 ! ! A36 A(2,20,11) 94.8346 estimate D2E/DX2 ! ! A37 A(2,20,16) 98.8549 estimate D2E/DX2 ! ! A38 A(2,20,21) 98.6876 estimate D2E/DX2 ! ! A39 A(11,20,16) 116.5322 estimate D2E/DX2 ! ! A40 A(11,20,21) 119.5493 estimate D2E/DX2 ! ! A41 A(16,20,21) 118.9249 estimate D2E/DX2 ! ! A42 A(17,21,20) 119.9817 estimate D2E/DX2 ! ! A43 A(17,21,22) 119.8333 estimate D2E/DX2 ! ! A44 A(20,21,22) 118.6771 estimate D2E/DX2 ! ! A45 A(18,22,21) 119.8324 estimate D2E/DX2 ! ! A46 A(18,22,23) 119.9932 estimate D2E/DX2 ! ! A47 A(21,22,23) 118.6756 estimate D2E/DX2 ! ! A48 A(3,23,10) 94.8488 estimate D2E/DX2 ! ! A49 A(3,23,19) 98.8507 estimate D2E/DX2 ! ! A50 A(3,23,22) 98.6946 estimate D2E/DX2 ! ! A51 A(10,23,19) 116.5346 estimate D2E/DX2 ! ! A52 A(10,23,22) 119.5311 estimate D2E/DX2 ! ! A53 A(19,23,22) 118.933 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -5.2552 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -160.4242 estimate D2E/DX2 ! ! D3 D(5,1,2,20) 105.1673 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 175.652 estimate D2E/DX2 ! ! D5 D(8,1,2,6) 20.483 estimate D2E/DX2 ! ! D6 D(8,1,2,20) -73.9255 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 8.8231 estimate D2E/DX2 ! ! D8 D(8,1,5,4) -171.9838 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0085 estimate D2E/DX2 ! ! D10 D(1,2,3,7) -153.2403 estimate D2E/DX2 ! ! D11 D(1,2,3,23) 101.716 estimate D2E/DX2 ! ! D12 D(6,2,3,4) 153.2308 estimate D2E/DX2 ! ! D13 D(6,2,3,7) -0.018 estimate D2E/DX2 ! ! D14 D(6,2,3,23) -105.0618 estimate D2E/DX2 ! ! D15 D(20,2,3,4) -101.7022 estimate D2E/DX2 ! ! D16 D(20,2,3,7) 105.049 estimate D2E/DX2 ! ! D17 D(20,2,3,23) 0.0052 estimate D2E/DX2 ! ! D18 D(1,2,6,15) -133.718 estimate D2E/DX2 ! ! D19 D(3,2,6,15) 75.9829 estimate D2E/DX2 ! ! D20 D(20,2,6,15) -37.0089 estimate D2E/DX2 ! ! D21 D(1,2,20,11) -175.5431 estimate D2E/DX2 ! ! D22 D(1,2,20,16) 66.6249 estimate D2E/DX2 ! ! D23 D(1,2,20,21) -54.6391 estimate D2E/DX2 ! ! D24 D(3,2,20,11) -64.8069 estimate D2E/DX2 ! ! D25 D(3,2,20,16) 177.3611 estimate D2E/DX2 ! ! D26 D(3,2,20,21) 56.0971 estimate D2E/DX2 ! ! D27 D(6,2,20,11) 64.0579 estimate D2E/DX2 ! ! D28 D(6,2,20,16) -53.7741 estimate D2E/DX2 ! ! D29 D(6,2,20,21) -175.0381 estimate D2E/DX2 ! ! D30 D(2,3,4,5) 5.2424 estimate D2E/DX2 ! ! D31 D(2,3,4,9) -175.6816 estimate D2E/DX2 ! ! D32 D(7,3,4,5) 160.4345 estimate D2E/DX2 ! ! D33 D(7,3,4,9) -20.4895 estimate D2E/DX2 ! ! D34 D(23,3,4,5) -105.1337 estimate D2E/DX2 ! ! D35 D(23,3,4,9) 73.9423 estimate D2E/DX2 ! ! D36 D(2,3,7,12) -75.9275 estimate D2E/DX2 ! ! D37 D(4,3,7,12) 133.749 estimate D2E/DX2 ! ! D38 D(23,3,7,12) 37.0136 estimate D2E/DX2 ! ! D39 D(2,3,23,10) 64.7802 estimate D2E/DX2 ! ! D40 D(2,3,23,19) -177.383 estimate D2E/DX2 ! ! D41 D(2,3,23,22) -56.1097 estimate D2E/DX2 ! ! D42 D(4,3,23,10) 175.5036 estimate D2E/DX2 ! ! D43 D(4,3,23,19) -66.6595 estimate D2E/DX2 ! ! D44 D(4,3,23,22) 54.6138 estimate D2E/DX2 ! ! D45 D(7,3,23,10) -64.0822 estimate D2E/DX2 ! ! D46 D(7,3,23,19) 53.7546 estimate D2E/DX2 ! ! D47 D(7,3,23,22) 175.0279 estimate D2E/DX2 ! ! D48 D(3,4,5,1) -8.8185 estimate D2E/DX2 ! ! D49 D(9,4,5,1) 172.0037 estimate D2E/DX2 ! ! D50 D(2,6,15,11) 17.6357 estimate D2E/DX2 ! ! D51 D(3,7,12,10) -17.6364 estimate D2E/DX2 ! ! D52 D(12,10,11,14) 117.3592 estimate D2E/DX2 ! ! D53 D(12,10,11,15) -0.0394 estimate D2E/DX2 ! ! D54 D(12,10,11,20) -124.4123 estimate D2E/DX2 ! ! D55 D(13,10,11,14) -0.0331 estimate D2E/DX2 ! ! D56 D(13,10,11,15) -117.4318 estimate D2E/DX2 ! ! D57 D(13,10,11,20) 118.1953 estimate D2E/DX2 ! ! D58 D(23,10,11,14) -118.2443 estimate D2E/DX2 ! ! D59 D(23,10,11,15) 124.357 estimate D2E/DX2 ! ! D60 D(23,10,11,20) -0.0159 estimate D2E/DX2 ! ! D61 D(11,10,12,7) 90.1693 estimate D2E/DX2 ! ! D62 D(13,10,12,7) -151.2462 estimate D2E/DX2 ! ! D63 D(23,10,12,7) -35.1873 estimate D2E/DX2 ! ! D64 D(11,10,23,3) -68.7516 estimate D2E/DX2 ! ! D65 D(11,10,23,19) -171.1643 estimate D2E/DX2 ! ! D66 D(11,10,23,22) 34.0994 estimate D2E/DX2 ! ! D67 D(12,10,23,3) 55.9281 estimate D2E/DX2 ! ! D68 D(12,10,23,19) -46.4846 estimate D2E/DX2 ! ! D69 D(12,10,23,22) 158.7791 estimate D2E/DX2 ! ! D70 D(13,10,23,3) 171.9319 estimate D2E/DX2 ! ! D71 D(13,10,23,19) 69.5192 estimate D2E/DX2 ! ! D72 D(13,10,23,22) -85.217 estimate D2E/DX2 ! ! D73 D(10,11,15,6) -90.1469 estimate D2E/DX2 ! ! D74 D(14,11,15,6) 151.2682 estimate D2E/DX2 ! ! D75 D(20,11,15,6) 35.1867 estimate D2E/DX2 ! ! D76 D(10,11,20,2) 68.7536 estimate D2E/DX2 ! ! D77 D(10,11,20,16) 171.163 estimate D2E/DX2 ! ! D78 D(10,11,20,21) -34.0847 estimate D2E/DX2 ! ! D79 D(14,11,20,2) -171.924 estimate D2E/DX2 ! ! D80 D(14,11,20,16) -69.5145 estimate D2E/DX2 ! ! D81 D(14,11,20,21) 85.2378 estimate D2E/DX2 ! ! D82 D(15,11,20,2) -55.9032 estimate D2E/DX2 ! ! D83 D(15,11,20,16) 46.5062 estimate D2E/DX2 ! ! D84 D(15,11,20,21) -158.7415 estimate D2E/DX2 ! ! D85 D(2,20,21,17) 101.5867 estimate D2E/DX2 ! ! D86 D(2,20,21,22) -64.3876 estimate D2E/DX2 ! ! D87 D(11,20,21,17) -157.7738 estimate D2E/DX2 ! ! D88 D(11,20,21,22) 36.2519 estimate D2E/DX2 ! ! D89 D(16,20,21,17) -3.6228 estimate D2E/DX2 ! ! D90 D(16,20,21,22) -169.597 estimate D2E/DX2 ! ! D91 D(17,21,22,18) 0.035 estimate D2E/DX2 ! ! D92 D(17,21,22,23) -166.0044 estimate D2E/DX2 ! ! D93 D(20,21,22,18) 166.0306 estimate D2E/DX2 ! ! D94 D(20,21,22,23) -0.0089 estimate D2E/DX2 ! ! D95 D(18,22,23,3) -101.5959 estimate D2E/DX2 ! ! D96 D(18,22,23,10) 157.7484 estimate D2E/DX2 ! ! D97 D(18,22,23,19) 3.6155 estimate D2E/DX2 ! ! D98 D(21,22,23,3) 64.4205 estimate D2E/DX2 ! ! D99 D(21,22,23,10) -36.2352 estimate D2E/DX2 ! ! D100 D(21,22,23,19) 169.6319 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.457591 1.148301 -0.221236 2 6 0 0.337245 0.690633 -1.074374 3 6 0 0.338089 -0.691078 -1.074463 4 6 0 1.458970 -1.147309 -0.221137 5 8 0 2.005870 0.000694 0.349655 6 1 0 -0.039057 1.321152 -1.847097 7 1 0 -0.037650 -1.322040 -1.847075 8 8 0 1.874903 2.240255 0.011775 9 8 0 1.877138 -2.238947 0.012009 10 6 0 -2.382327 -0.780606 -0.523682 11 6 0 -2.382742 0.779367 -0.523819 12 1 0 -2.354794 -1.169834 -1.532599 13 1 0 -3.306410 -1.131056 -0.076189 14 1 0 -3.307279 1.129392 -0.076916 15 1 0 -2.354724 1.168241 -1.532690 16 1 0 -1.090968 2.415729 0.231442 17 1 0 -0.301993 1.226257 2.206982 18 1 0 -0.301268 -1.226066 2.207351 19 1 0 -1.089409 -2.416538 0.231576 20 6 0 -1.245508 1.355220 0.301568 21 6 0 -0.825444 0.692619 1.438394 22 6 0 -0.824770 -0.692983 1.438421 23 6 0 -1.244393 -1.356039 0.301611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480703 0.000000 3 C 2.316161 1.381711 0.000000 4 C 2.295611 2.316098 1.480772 0.000000 5 O 1.394105 2.299605 2.299599 1.393849 0.000000 6 H 2.216588 1.065955 2.188212 3.313779 3.278881 7 H 3.313863 2.188256 1.065937 2.216771 3.278905 8 O 1.191975 2.438327 3.483450 3.420941 2.268689 9 O 3.421092 3.483380 2.438236 1.192013 2.268604 10 C 4.307799 3.140682 2.777056 3.870603 4.541963 11 C 3.869862 2.776566 3.141392 4.308416 4.541939 12 H 4.650560 3.304297 2.773214 4.033018 4.891667 13 H 5.283201 4.194180 3.804274 4.767611 5.448167 14 H 4.767093 3.803944 4.194988 5.284061 5.448439 15 H 4.031632 2.772158 3.304282 4.650398 4.890928 16 H 2.882090 2.592471 3.660579 4.404799 3.928967 17 H 2.999742 3.385678 3.854058 3.824993 3.205917 18 H 3.824819 3.853720 3.386044 3.000366 3.206067 19 H 4.404581 3.659967 2.592432 2.882729 3.929085 20 C 2.760957 2.200000 2.930627 3.721568 3.522572 21 C 2.859068 2.768728 3.095623 3.370153 3.111343 22 C 3.369564 3.094965 2.768904 2.859373 3.111129 23 C 3.720995 2.929808 2.200000 2.761340 3.522391 6 7 8 9 10 6 H 0.000000 7 H 2.643192 0.000000 8 O 2.821950 4.450070 0.000000 9 O 4.449987 2.821937 4.479202 0.000000 10 C 3.414634 2.746276 5.247506 4.533958 0.000000 11 C 2.745443 3.415608 4.533056 5.248229 1.559973 12 H 3.415634 2.343335 5.648374 4.630126 1.081743 13 H 4.452531 3.722540 6.182190 5.301356 1.084893 14 H 3.721772 4.453477 5.300650 6.183187 2.168693 15 H 2.341911 3.416017 4.628642 5.648335 2.194736 16 H 2.573896 4.404614 2.979167 5.524836 3.529076 17 H 4.063705 4.795735 3.253613 4.644799 3.976408 18 H 4.795376 4.064121 4.644529 3.254367 3.462338 19 H 4.403913 2.573891 5.524597 2.979958 2.217731 20 C 2.464436 3.639135 3.256414 4.769989 2.556393 21 C 3.436265 3.933672 3.423783 4.234691 2.905860 22 C 3.933029 3.436532 4.234080 3.424174 2.506693 23 C 3.638287 2.464596 4.769417 3.256893 1.518923 11 12 13 14 15 11 C 0.000000 12 H 2.194949 0.000000 13 H 2.168697 1.740174 0.000000 14 H 1.084900 2.883171 2.260448 0.000000 15 H 1.081587 2.338075 2.883378 1.740157 0.000000 16 H 2.217381 4.191104 4.193149 2.581043 2.503091 17 H 3.462153 4.892822 4.449305 3.775887 4.266406 18 H 3.976630 4.267008 3.775508 4.449962 4.892576 19 H 3.529468 2.503555 2.581139 4.193774 4.190979 20 C 1.518608 3.312186 3.251397 2.108352 2.151702 21 C 2.506588 3.825499 3.431463 2.940483 3.375241 22 C 2.906110 3.375695 2.940150 3.432222 3.825234 23 C 2.556782 2.152205 2.108380 3.252100 3.312021 16 17 18 19 20 16 H 0.000000 17 H 2.437229 0.000000 18 H 4.217880 2.452324 0.000000 19 H 4.832267 4.218082 2.437637 0.000000 20 C 1.074002 2.130130 3.344643 3.775636 0.000000 21 C 2.120459 1.072147 2.132465 3.345586 1.381256 22 C 3.345407 2.132479 1.072141 2.120649 2.380040 23 C 3.775539 3.344669 2.130310 1.074050 2.711259 21 22 23 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.380083 1.381326 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.457591 1.148301 -0.221236 2 6 0 0.337245 0.690633 -1.074374 3 6 0 0.338089 -0.691078 -1.074463 4 6 0 1.458970 -1.147309 -0.221137 5 8 0 2.005870 0.000694 0.349655 6 1 0 -0.039057 1.321152 -1.847097 7 1 0 -0.037650 -1.322040 -1.847075 8 8 0 1.874903 2.240255 0.011775 9 8 0 1.877138 -2.238947 0.012009 10 6 0 -2.382327 -0.780606 -0.523682 11 6 0 -2.382742 0.779367 -0.523819 12 1 0 -2.354794 -1.169834 -1.532599 13 1 0 -3.306410 -1.131056 -0.076189 14 1 0 -3.307279 1.129392 -0.076916 15 1 0 -2.354724 1.168241 -1.532690 16 1 0 -1.090968 2.415729 0.231442 17 1 0 -0.301993 1.226257 2.206982 18 1 0 -0.301268 -1.226066 2.207351 19 1 0 -1.089409 -2.416538 0.231576 20 6 0 -1.245508 1.355220 0.301568 21 6 0 -0.825444 0.692619 1.438394 22 6 0 -0.824770 -0.692983 1.438421 23 6 0 -1.244393 -1.356039 0.301611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2384237 0.8929401 0.6714274 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4188489407 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610797865 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0020 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52065 -20.46453 -20.46408 -11.34900 -11.34806 Alpha occ. eigenvalues -- -11.22812 -11.22731 -11.22309 -11.22278 -11.20352 Alpha occ. eigenvalues -- -11.20317 -11.19593 -11.19558 -1.50051 -1.43336 Alpha occ. eigenvalues -- -1.38318 -1.18346 -1.11373 -1.04946 -1.04937 Alpha occ. eigenvalues -- -0.93995 -0.87903 -0.85360 -0.83567 -0.79483 Alpha occ. eigenvalues -- -0.73457 -0.69587 -0.69508 -0.68542 -0.65382 Alpha occ. eigenvalues -- -0.65310 -0.63090 -0.61681 -0.61667 -0.60619 Alpha occ. eigenvalues -- -0.58199 -0.56945 -0.55842 -0.53488 -0.51357 Alpha occ. eigenvalues -- -0.50108 -0.48396 -0.46439 -0.45864 -0.43546 Alpha occ. eigenvalues -- -0.35990 -0.32559 Alpha virt. eigenvalues -- 0.07595 0.09437 0.18379 0.22125 0.23745 Alpha virt. eigenvalues -- 0.26777 0.27740 0.28397 0.31458 0.32212 Alpha virt. eigenvalues -- 0.32872 0.32890 0.36234 0.36629 0.36855 Alpha virt. eigenvalues -- 0.38860 0.40981 0.41328 0.42160 0.45945 Alpha virt. eigenvalues -- 0.47530 0.47999 0.56142 0.57732 0.64686 Alpha virt. eigenvalues -- 0.65918 0.68389 0.70179 0.84651 0.86125 Alpha virt. eigenvalues -- 0.87465 0.92197 0.93838 0.93884 0.96611 Alpha virt. eigenvalues -- 0.96691 0.99772 1.00462 1.02516 1.03042 Alpha virt. eigenvalues -- 1.05101 1.08953 1.09126 1.10884 1.12662 Alpha virt. eigenvalues -- 1.15838 1.16452 1.17475 1.20260 1.22867 Alpha virt. eigenvalues -- 1.27218 1.27657 1.27833 1.29242 1.30400 Alpha virt. eigenvalues -- 1.31183 1.34071 1.35505 1.36828 1.37975 Alpha virt. eigenvalues -- 1.39144 1.41315 1.45521 1.49305 1.52688 Alpha virt. eigenvalues -- 1.59200 1.62350 1.70014 1.73353 1.77921 Alpha virt. eigenvalues -- 1.83206 1.87646 1.91190 1.91335 1.94214 Alpha virt. eigenvalues -- 1.94814 1.99696 2.03998 2.04720 2.09270 Alpha virt. eigenvalues -- 2.14064 2.16479 2.43297 2.45523 2.52358 Alpha virt. eigenvalues -- 2.61945 3.26567 3.57063 3.75614 3.94238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.388244 0.138133 -0.071228 -0.082163 0.189571 -0.022775 2 C 0.138133 6.011206 0.170555 -0.071247 -0.106577 0.388037 3 C -0.071228 0.170555 6.011018 0.138214 -0.106594 -0.024937 4 C -0.082163 -0.071247 0.138214 4.388021 0.189552 0.002090 5 O 0.189571 -0.106577 -0.106594 0.189552 8.631243 0.001413 6 H -0.022775 0.388037 -0.024937 0.002090 0.001413 0.377917 7 H 0.002090 -0.024943 0.388071 -0.022756 0.001412 -0.000139 8 O 0.576820 -0.083326 0.003589 -0.001247 -0.045428 -0.000840 9 O -0.001245 0.003591 -0.083347 0.576775 -0.045433 -0.000002 10 C -0.000013 -0.005771 -0.033674 0.000421 -0.000012 -0.000193 11 C 0.000421 -0.033738 -0.005749 -0.000012 -0.000012 -0.001273 12 H -0.000001 0.001144 -0.003427 0.000056 0.000000 -0.000140 13 H 0.000002 0.000027 0.001732 -0.000022 0.000000 0.000008 14 H -0.000022 0.001734 0.000027 0.000002 0.000000 0.000018 15 H 0.000056 -0.003439 0.001144 -0.000001 0.000000 0.002237 16 H 0.001470 -0.013512 0.000635 -0.000047 0.000036 -0.000078 17 H 0.000569 0.001087 -0.000164 0.000059 -0.000193 -0.000006 18 H 0.000059 -0.000164 0.001086 0.000566 -0.000193 0.000000 19 H -0.000047 0.000636 -0.013509 0.001468 0.000035 -0.000008 20 C -0.018244 0.070877 -0.021746 0.002061 -0.000988 -0.009103 21 C -0.021099 -0.019359 -0.030879 0.002672 0.002659 0.000275 22 C 0.002669 -0.030936 -0.019339 -0.021075 0.002666 0.000051 23 C 0.002065 -0.021799 0.070859 -0.018224 -0.000989 0.000810 7 8 9 10 11 12 1 C 0.002090 0.576820 -0.001245 -0.000013 0.000421 -0.000001 2 C -0.024943 -0.083326 0.003591 -0.005771 -0.033738 0.001144 3 C 0.388071 0.003589 -0.083347 -0.033674 -0.005749 -0.003427 4 C -0.022756 -0.001247 0.576775 0.000421 -0.000012 0.000056 5 O 0.001412 -0.045428 -0.045433 -0.000012 -0.000012 0.000000 6 H -0.000139 -0.000840 -0.000002 -0.000193 -0.001273 -0.000140 7 H 0.377866 -0.000002 -0.000843 -0.001268 -0.000192 0.002231 8 O -0.000002 8.142917 -0.000001 0.000000 0.000014 0.000000 9 O -0.000843 -0.000001 8.143022 0.000014 0.000000 0.000001 10 C -0.001268 0.000000 0.000014 5.440654 0.231362 0.387537 11 C -0.000192 0.000014 0.000000 0.231362 5.440758 -0.037112 12 H 0.002231 0.000000 0.000001 0.387537 -0.037112 0.493694 13 H 0.000018 0.000000 0.000000 0.396011 -0.042631 -0.025840 14 H 0.000008 0.000000 0.000000 -0.042624 0.396049 0.002065 15 H -0.000140 0.000001 0.000000 -0.037126 0.387560 -0.004238 16 H -0.000008 0.002115 0.000000 0.002167 -0.031047 -0.000045 17 H 0.000000 0.000233 0.000000 0.000018 0.001721 0.000001 18 H -0.000006 0.000000 0.000232 0.001719 0.000018 -0.000020 19 H -0.000080 0.000000 0.002110 -0.031022 0.002163 -0.001026 20 C 0.000808 -0.001895 0.000003 -0.061936 0.266105 0.003002 21 C 0.000050 -0.001718 0.000115 0.010720 -0.103837 -0.000370 22 C 0.000275 0.000115 -0.001716 -0.103848 0.010728 0.004060 23 C -0.009093 0.000003 -0.001890 0.266229 -0.061875 -0.045680 13 14 15 16 17 18 1 C 0.000002 -0.000022 0.000056 0.001470 0.000569 0.000059 2 C 0.000027 0.001734 -0.003439 -0.013512 0.001087 -0.000164 3 C 0.001732 0.000027 0.001144 0.000635 -0.000164 0.001086 4 C -0.000022 0.000002 -0.000001 -0.000047 0.000059 0.000566 5 O 0.000000 0.000000 0.000000 0.000036 -0.000193 -0.000193 6 H 0.000008 0.000018 0.002237 -0.000078 -0.000006 0.000000 7 H 0.000018 0.000008 -0.000140 -0.000008 0.000000 -0.000006 8 O 0.000000 0.000000 0.000001 0.002115 0.000233 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000232 10 C 0.396011 -0.042624 -0.037126 0.002167 0.000018 0.001719 11 C -0.042631 0.396049 0.387560 -0.031047 0.001721 0.000018 12 H -0.025840 0.002065 -0.004238 -0.000045 0.000001 -0.000020 13 H 0.474826 -0.005511 0.002068 -0.000018 -0.000005 -0.000037 14 H -0.005511 0.474777 -0.025833 -0.001095 -0.000037 -0.000005 15 H 0.002068 -0.025833 0.493691 -0.001029 -0.000020 0.000001 16 H -0.000018 -0.001095 -0.001029 0.412933 -0.001856 -0.000030 17 H -0.000005 -0.000037 -0.000020 -0.001856 0.394713 -0.001445 18 H -0.000037 -0.000005 0.000001 -0.000030 -0.001445 0.394680 19 H -0.001092 -0.000018 -0.000045 0.000001 -0.000030 -0.001854 20 C 0.003429 -0.051762 -0.045740 0.395321 -0.034900 0.002495 21 C 0.000120 -0.001023 0.004064 -0.037200 0.401340 -0.032377 22 C -0.001023 0.000118 -0.000370 0.003367 -0.032379 0.401330 23 C -0.051766 0.003429 0.003000 0.000069 0.002494 -0.034868 19 20 21 22 23 1 C -0.000047 -0.018244 -0.021099 0.002669 0.002065 2 C 0.000636 0.070877 -0.019359 -0.030936 -0.021799 3 C -0.013509 -0.021746 -0.030879 -0.019339 0.070859 4 C 0.001468 0.002061 0.002672 -0.021075 -0.018224 5 O 0.000035 -0.000988 0.002659 0.002666 -0.000989 6 H -0.000008 -0.009103 0.000275 0.000051 0.000810 7 H -0.000080 0.000808 0.000050 0.000275 -0.009093 8 O 0.000000 -0.001895 -0.001718 0.000115 0.000003 9 O 0.002110 0.000003 0.000115 -0.001716 -0.001890 10 C -0.031022 -0.061936 0.010720 -0.103848 0.266229 11 C 0.002163 0.266105 -0.103837 0.010728 -0.061875 12 H -0.001026 0.003002 -0.000370 0.004060 -0.045680 13 H -0.001092 0.003429 0.000120 -0.001023 -0.051766 14 H -0.000018 -0.051762 -0.001023 0.000118 0.003429 15 H -0.000045 -0.045740 0.004064 -0.000370 0.003000 16 H 0.000001 0.395321 -0.037200 0.003367 0.000069 17 H -0.000030 -0.034900 0.401340 -0.032379 0.002494 18 H -0.001854 0.002495 -0.032377 0.401330 -0.034868 19 H 0.412935 0.000069 0.003365 -0.037191 0.395311 20 C 0.000069 5.480933 0.422448 -0.108036 -0.044289 21 C 0.003365 0.422448 5.309796 0.422089 -0.108019 22 C -0.037191 -0.108036 0.422089 5.309847 0.422457 23 C 0.395311 -0.044289 -0.108019 0.422457 5.480672 Mulliken charges: 1 1 C 0.914667 2 C -0.372215 3 C -0.372334 4 C 0.914838 5 O -0.712169 6 H 0.286639 7 H 0.286642 8 O -0.591351 9 O -0.591385 10 C -0.419365 11 C -0.419423 12 H 0.224108 13 H 0.249705 14 H 0.249701 15 H 0.224159 16 H 0.267853 17 H 0.268799 18 H 0.268811 19 H 0.267830 20 C -0.248912 21 C -0.223832 22 C -0.223859 23 C -0.248905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.914667 2 C -0.085576 3 C -0.085692 4 C 0.914838 5 O -0.712169 8 O -0.591351 9 O -0.591385 10 C 0.054447 11 C 0.054437 20 C 0.018941 21 C 0.044967 22 C 0.044952 23 C 0.018925 Electronic spatial extent (au): = 1865.8111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.4442 Y= -0.0017 Z= -2.1944 Tot= 6.8076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.2360 YY= -85.1362 ZZ= -71.2481 XY= 0.0026 XZ= -0.7288 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6959 YY= -4.5961 ZZ= 9.2920 XY= 0.0026 XZ= -0.7288 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6183 YYY= -0.0310 ZZZ= 0.4310 XYY= -32.3372 XXY= 0.0298 XXZ= -12.5350 XZZ= 9.3150 YZZ= 0.0000 YYZ= -2.4423 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1235.4349 YYYY= -860.4677 ZZZZ= -365.8040 XXXY= 0.0731 XXXZ= -5.1142 YYYX= -0.0199 YYYZ= 0.0119 ZZZX= 23.6431 ZZZY= 0.0065 XXYY= -395.6623 XXZZ= -276.8689 YYZZ= -179.0304 XXYZ= 0.0012 YYXZ= 1.6761 ZZXY= -0.0072 N-N= 8.244188489407D+02 E-N=-3.065975345215D+03 KE= 6.043914973700D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084989 -0.000034660 0.000010040 2 6 -0.005530341 0.002377247 0.004806601 3 6 -0.005586876 -0.002275272 0.004931418 4 6 -0.000011017 -0.000125331 0.000001931 5 8 -0.000066059 0.000078062 -0.000047989 6 1 0.000002004 0.000011177 -0.000000228 7 1 0.000000743 -0.000016863 -0.000007862 8 8 -0.000019197 0.000061014 -0.000006889 9 8 0.000002181 -0.000023624 -0.000016459 10 6 0.000089833 -0.000164837 -0.000018762 11 6 0.000024895 0.000017710 -0.000011871 12 1 0.000036896 0.000029360 0.000112952 13 1 -0.000001932 0.000000897 0.000002896 14 1 0.000005787 0.000004860 0.000001158 15 1 0.000003520 0.000018736 0.000013428 16 1 0.000001968 0.000006559 -0.000011198 17 1 -0.000011411 -0.000008493 0.000008810 18 1 0.000014381 -0.000003913 -0.000016816 19 1 -0.000008332 0.000035935 -0.000005477 20 6 0.005526225 -0.002252631 -0.004849695 21 6 0.000037413 -0.000043214 -0.000009262 22 6 -0.000053843 -0.000007285 -0.000013572 23 6 0.005458173 0.002314567 -0.004873153 ------------------------------------------------------------------- Cartesian Forces: Max 0.005586876 RMS 0.001857931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006485622 RMS 0.000745925 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00048849 RMS(Int)= 0.00020418 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456893 1.148521 -0.220557 2 6 0 0.336686 0.690847 -1.073861 3 6 0 0.337750 -0.690942 -1.074203 4 6 0 1.458561 -1.147167 -0.220805 5 8 0 2.005228 0.000862 0.350237 6 1 0 -0.039485 1.321301 -1.846611 7 1 0 -0.037848 -1.321846 -1.846981 8 8 0 1.874108 2.240480 0.012600 9 8 0 1.876834 -2.238784 0.012250 10 6 0 -2.382345 -0.780667 -0.523646 11 6 0 -2.382590 0.779296 -0.524085 12 1 0 -2.355044 -1.169867 -1.532560 13 1 0 -3.306319 -1.131066 -0.075891 14 1 0 -3.307009 1.129446 -0.077036 15 1 0 -2.354865 1.168193 -1.532820 16 1 0 -1.089988 2.415436 0.230607 17 1 0 -0.300947 1.226042 2.206093 18 1 0 -0.300773 -1.226176 2.206986 19 1 0 -1.089579 -2.416644 0.231580 20 6 0 -1.244753 1.354968 0.300857 21 6 0 -0.824673 0.692375 1.437711 22 6 0 -0.824364 -0.693125 1.438093 23 6 0 -1.244408 -1.356118 0.301549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480695 0.000000 3 C 2.316207 1.381789 0.000000 4 C 2.295688 2.316161 1.480759 0.000000 5 O 1.394130 2.299601 2.299588 1.393880 0.000000 6 H 2.216540 1.065889 2.188159 3.313717 3.278803 7 H 3.313944 2.188361 1.065974 2.216800 3.278946 8 O 1.191975 2.438324 3.483500 3.421009 2.268718 9 O 3.421167 3.483450 2.438232 1.192013 2.268642 10 C 4.307363 3.140257 2.776703 3.870219 4.541503 11 C 3.869120 2.775705 3.140777 4.307863 4.541293 12 H 4.650498 3.304250 2.773193 4.032964 4.891574 13 H 5.282578 4.193661 3.803890 4.767111 5.447511 14 H 4.766102 3.802965 4.194332 5.283398 5.447580 15 H 4.031367 2.771814 3.304072 4.650215 4.890703 16 H 2.880144 2.590607 3.659310 4.403523 3.927447 17 H 2.997439 3.383948 3.852675 3.823326 3.203702 18 H 3.823812 3.852958 3.385320 2.999278 3.204805 19 H 4.404469 3.659905 2.592371 2.882576 3.928899 20 C 2.759236 2.198149 2.929310 3.720312 3.521139 21 C 2.857177 2.767083 3.094270 3.368642 3.109522 22 C 3.368517 3.094079 2.768058 2.858293 3.109925 23 C 3.720596 2.929449 2.199631 2.760898 3.521916 6 7 8 9 10 6 H 0.000000 7 H 2.643148 0.000000 8 O 2.821948 4.450144 0.000000 9 O 4.449926 2.821971 4.479265 0.000000 10 C 3.414308 2.746044 5.247121 4.533640 0.000000 11 C 2.744629 3.415065 4.532391 5.247776 1.559963 12 H 3.415605 2.343364 5.648337 4.630098 1.081725 13 H 4.452163 3.722374 6.181584 5.300932 1.084893 14 H 3.720876 4.452972 5.299661 6.182651 2.168639 15 H 2.341558 3.415781 4.628427 5.648187 2.194822 16 H 2.572066 4.403482 2.977248 5.523720 3.529045 17 H 4.062247 4.794619 3.251363 4.643349 3.976251 18 H 4.794743 4.063611 4.643613 3.253338 3.462336 19 H 4.403840 2.573934 5.524509 2.979823 2.217663 20 C 2.462808 3.638017 3.254922 4.768926 2.556337 21 C 3.434944 3.932606 3.422132 4.233411 2.905705 22 C 3.932331 3.435929 4.233181 3.423237 2.506669 23 C 3.637994 2.464375 4.769082 3.256523 1.518879 11 12 13 14 15 11 C 0.000000 12 H 2.194771 0.000000 13 H 2.168787 1.740206 0.000000 14 H 1.084900 2.882990 2.260512 0.000000 15 H 1.081461 2.338060 2.883487 1.739939 0.000000 16 H 2.217506 4.190885 4.193297 2.581394 2.503039 17 H 3.462180 4.892567 4.449232 3.776032 4.266310 18 H 3.976761 4.267013 3.775431 4.450075 4.892693 19 H 3.529439 2.503606 2.580928 4.193685 4.191076 20 C 1.518750 3.311941 3.251516 2.108687 2.151652 21 C 2.506652 3.825244 3.431399 2.940661 3.375197 22 C 2.906241 3.375654 2.940075 3.432333 3.825345 23 C 2.556780 2.152245 2.108219 3.252027 3.312125 16 17 18 19 20 16 H 0.000000 17 H 2.437169 0.000000 18 H 4.217852 2.452218 0.000000 19 H 4.832080 4.217796 2.437551 0.000000 20 C 1.074002 2.130098 3.344657 3.775439 0.000000 21 C 2.120479 1.072147 2.132391 3.345285 1.381280 22 C 3.345405 2.132367 1.072141 2.120502 2.380067 23 C 3.775380 3.344391 2.130263 1.074050 2.711086 21 22 23 21 C 0.000000 22 C 1.385501 0.000000 23 C 2.379782 1.381205 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.457194 1.148162 -0.221204 2 6 0 0.336539 0.690782 -1.074076 3 6 0 0.337286 -0.691006 -1.074480 4 6 0 1.458336 -1.147525 -0.221554 5 8 0 2.005496 0.000353 0.349318 6 1 0 -0.039799 1.321357 -1.846647 7 1 0 -0.038768 -1.321790 -1.847135 8 8 0 1.874754 2.240015 0.011832 9 8 0 1.876452 -2.239249 0.011285 10 6 0 -2.382607 -0.780132 -0.522831 11 6 0 -2.382495 0.779831 -0.523200 12 1 0 -2.355802 -1.169294 -1.531772 13 1 0 -3.306482 -1.130338 -0.074718 14 1 0 -3.306654 1.130174 -0.075764 15 1 0 -2.355088 1.168766 -1.531930 16 1 0 -1.089214 2.415642 0.231042 17 1 0 -0.299650 1.225979 2.206158 18 1 0 -0.300038 -1.226239 2.206942 19 1 0 -1.089913 -2.416439 0.231802 20 6 0 -1.244194 1.355206 0.301308 21 6 0 -0.823807 0.692467 1.437964 22 6 0 -0.823816 -0.693034 1.438284 23 6 0 -1.244470 -1.355880 0.301880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2386068 0.8933661 0.6716158 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5140449196 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product1_freeze_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000155 0.000091 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610830113 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182086 -0.000078234 -0.000048464 2 6 -0.005618139 0.002468804 0.004906258 3 6 -0.005656190 -0.002466331 0.004976807 4 6 -0.000009701 -0.000101793 -0.000066924 5 8 -0.000080111 0.000098990 -0.000048338 6 1 0.000032508 0.000039679 -0.000075623 7 1 0.000043644 0.000008822 -0.000010499 8 8 -0.000031668 0.000067160 0.000007558 9 8 0.000013171 -0.000031154 -0.000000451 10 6 0.000047972 -0.000144138 -0.000025441 11 6 0.000020826 0.000020179 0.000146145 12 1 0.000044709 -0.000006785 0.000115844 13 1 -0.000020650 0.000020801 -0.000010673 14 1 0.000025640 0.000016269 0.000032664 15 1 0.000021307 0.000016985 -0.000084668 16 1 -0.000017184 0.000011578 0.000009773 17 1 -0.000016098 -0.000006894 0.000015492 18 1 0.000001025 -0.000004384 -0.000013823 19 1 -0.000013222 0.000033183 -0.000013517 20 6 0.005502234 -0.002271391 -0.005058082 21 6 0.000022280 -0.000133077 0.000221395 22 6 -0.000032246 0.000206068 0.000180903 23 6 0.005537809 0.002235664 -0.005156334 ------------------------------------------------------------------- Cartesian Forces: Max 0.005656190 RMS 0.001896434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006509741 RMS 0.000744392 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00048848 RMS(Int)= 0.00020417 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457183 1.148159 -0.220903 2 6 0 0.336907 0.690496 -1.074114 3 6 0 0.337530 -0.691292 -1.073950 4 6 0 1.458271 -1.147529 -0.220459 5 8 0 2.005228 0.000525 0.350237 6 1 0 -0.039255 1.320959 -1.847004 7 1 0 -0.038077 -1.322189 -1.846588 8 8 0 1.874598 2.240092 0.012016 9 8 0 1.876343 -2.239172 0.012834 10 6 0 -2.382176 -0.780535 -0.523948 11 6 0 -2.382760 0.779428 -0.523782 12 1 0 -2.354936 -1.169785 -1.532729 13 1 0 -3.306139 -1.131109 -0.076308 14 1 0 -3.307189 1.129402 -0.076618 15 1 0 -2.354973 1.168275 -1.532651 16 1 0 -1.091138 2.415834 0.231445 17 1 0 -0.301498 1.226367 2.206617 18 1 0 -0.300223 -1.225850 2.206462 19 1 0 -1.088429 -2.416245 0.230741 20 6 0 -1.245523 1.355298 0.301506 21 6 0 -0.825038 0.692762 1.438066 22 6 0 -0.823999 -0.692739 1.437738 23 6 0 -1.243638 -1.355787 0.300900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480691 0.000000 3 C 2.316223 1.381789 0.000000 4 C 2.295688 2.316144 1.480763 0.000000 5 O 1.394137 2.299594 2.299595 1.393873 0.000000 6 H 2.216617 1.065992 2.188317 3.313860 3.278921 7 H 3.313800 2.188203 1.065872 2.216724 3.278828 8 O 1.191975 2.438323 3.483520 3.421015 2.268726 9 O 3.421160 3.483429 2.438233 1.192013 2.268633 10 C 4.307247 3.140067 2.776196 3.869861 4.541317 11 C 3.869478 2.776213 3.140967 4.307979 4.541479 12 H 4.650377 3.304087 2.772870 4.032753 4.891443 13 H 5.282539 4.193525 3.803295 4.766619 5.447308 14 H 4.766594 3.803560 4.194469 5.283438 5.447783 15 H 4.031579 2.772137 3.304235 4.650337 4.890835 16 H 2.881938 2.592410 3.660517 4.404687 3.928780 17 H 2.998655 3.384954 3.853296 3.823986 3.204656 18 H 3.823153 3.852337 3.384314 2.998063 3.203852 19 H 4.403306 3.658698 2.590568 2.880782 3.927566 20 C 2.760515 2.199631 2.930268 3.721169 3.522097 21 C 2.857989 2.767882 3.094736 3.369106 3.110139 22 C 3.368054 3.093613 2.767259 2.857483 3.109308 23 C 3.719739 2.928491 2.198148 2.759619 3.520958 6 7 8 9 10 6 H 0.000000 7 H 2.643148 0.000000 8 O 2.821985 4.450009 0.000000 9 O 4.450061 2.821935 4.479265 0.000000 10 C 3.414092 2.745462 5.247053 4.533293 0.000000 11 C 2.745211 3.415281 4.532738 5.247844 1.559963 12 H 3.415399 2.342983 5.648226 4.629911 1.081618 13 H 4.452026 3.721644 6.181654 5.300366 1.084893 14 H 3.721606 4.453110 5.300227 6.182581 2.168782 15 H 2.341939 3.415988 4.628614 5.648297 2.194557 16 H 2.573939 4.404541 2.979031 5.524747 3.529047 17 H 4.063196 4.795102 3.252584 4.643882 3.976539 18 H 4.794260 4.062662 4.643080 3.252117 3.462365 19 H 4.402781 2.572061 5.523481 2.978039 2.217856 20 C 2.464215 3.638842 3.256044 4.769654 2.556392 21 C 3.435661 3.932974 3.422847 4.233791 2.905991 22 C 3.931962 3.435212 4.232801 3.422522 2.506758 23 C 3.637168 2.462968 4.768353 3.255401 1.519065 11 12 13 14 15 11 C 0.000000 12 H 2.195035 0.000000 13 H 2.168644 1.739956 0.000000 14 H 1.084900 2.883281 2.260512 0.000000 15 H 1.081568 2.338060 2.883196 1.740189 0.000000 16 H 2.217314 4.191201 4.193060 2.580832 2.503142 17 H 3.462150 4.892940 4.449417 3.775810 4.266411 18 H 3.976473 4.266912 3.775653 4.449889 4.892321 19 H 3.529437 2.503503 2.581490 4.193922 4.190760 20 C 1.518564 3.312290 3.251324 2.108192 2.151741 21 C 2.506563 3.825610 3.431574 2.940408 3.375200 22 C 2.905954 3.375650 2.940328 3.432157 3.824979 23 C 2.556725 2.152156 2.108715 3.252219 3.311776 16 17 18 19 20 16 H 0.000000 17 H 2.437143 0.000000 18 H 4.217595 2.452218 0.000000 19 H 4.832081 4.218053 2.437577 0.000000 20 C 1.074002 2.130083 3.344365 3.775477 0.000000 21 C 2.120312 1.072147 2.132354 3.345584 1.381134 22 C 3.345106 2.132405 1.072141 2.120669 2.379740 23 C 3.775342 3.344683 2.130278 1.074050 2.711086 21 22 23 21 C 0.000000 22 C 1.385501 0.000000 23 C 2.380110 1.381351 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.456957 1.148518 -0.221652 2 6 0 0.336442 0.690560 -1.074391 3 6 0 0.337383 -0.691228 -1.074165 4 6 0 1.458573 -1.147169 -0.221106 5 8 0 2.005496 0.001035 0.349318 6 1 0 -0.040176 1.320902 -1.847157 7 1 0 -0.038391 -1.322245 -1.846625 8 8 0 1.874215 2.240557 0.011051 9 8 0 1.876990 -2.238706 0.012066 10 6 0 -2.382080 -0.781071 -0.523064 11 6 0 -2.383022 0.778891 -0.522967 12 1 0 -2.355157 -1.170360 -1.531838 13 1 0 -3.305783 -1.131838 -0.075036 14 1 0 -3.307352 1.128673 -0.075446 15 1 0 -2.355732 1.167700 -1.531864 16 1 0 -1.091473 2.415628 0.231667 17 1 0 -0.300764 1.226430 2.206573 18 1 0 -0.298924 -1.225787 2.206527 19 1 0 -1.087654 -2.416451 0.231177 20 6 0 -1.245586 1.355060 0.301838 21 6 0 -0.824490 0.692670 1.438257 22 6 0 -0.823133 -0.692830 1.437990 23 6 0 -1.243078 -1.356025 0.301351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2386069 0.8933660 0.6716158 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5140402053 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product1_freeze_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 0.000000 -0.000183 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610830061 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086314 -0.000058130 -0.000058832 2 6 -0.005599671 0.002568572 0.004851747 3 6 -0.005674677 -0.002367022 0.005031142 4 6 0.000085928 -0.000081733 -0.000056482 5 8 -0.000080084 0.000057072 -0.000048346 6 1 0.000044955 -0.000014455 -0.000002851 7 1 0.000031254 -0.000045270 -0.000083211 8 8 -0.000008211 0.000068579 0.000009114 9 8 -0.000010287 -0.000029784 -0.000002023 10 6 0.000085894 -0.000167307 0.000138934 11 6 -0.000017026 -0.000003025 -0.000018586 12 1 0.000054664 0.000031161 0.000015091 13 1 0.000017958 -0.000010509 0.000034399 14 1 -0.000012914 -0.000015045 -0.000012422 15 1 0.000011288 0.000054893 0.000016323 16 1 -0.000002918 0.000009310 -0.000019251 17 1 -0.000024767 -0.000008031 0.000011814 18 1 0.000009712 -0.000005509 -0.000010164 19 1 -0.000027530 0.000030886 0.000015545 20 6 0.005605796 -0.002173821 -0.005132797 21 6 0.000059173 -0.000256597 0.000185239 22 6 -0.000069030 0.000082622 0.000217040 23 6 0.005434181 0.002333141 -0.005081423 ------------------------------------------------------------------- Cartesian Forces: Max 0.005674677 RMS 0.001896579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006520184 RMS 0.000744471 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 -- first step. ITU= 0 Eigenvalues --- -0.04445 0.00687 0.00874 0.01189 0.01321 Eigenvalues --- 0.01376 0.01464 0.02105 0.02349 0.02405 Eigenvalues --- 0.02659 0.02912 0.03176 0.03370 0.03448 Eigenvalues --- 0.03675 0.03809 0.03992 0.04721 0.05137 Eigenvalues --- 0.05200 0.05278 0.06072 0.06454 0.06670 Eigenvalues --- 0.06944 0.07572 0.08098 0.08633 0.09372 Eigenvalues --- 0.10153 0.10698 0.11355 0.13960 0.15364 Eigenvalues --- 0.15629 0.17147 0.19783 0.23794 0.24388 Eigenvalues --- 0.25003 0.25016 0.27254 0.32342 0.33315 Eigenvalues --- 0.33417 0.33592 0.35409 0.35410 0.36377 Eigenvalues --- 0.36551 0.36723 0.36729 0.36960 0.36962 Eigenvalues --- 0.37479 0.39376 0.42815 0.45292 0.46091 Eigenvalues --- 0.50771 1.08942 1.08962 Eigenvectors required to have negative eigenvalues: R6 R9 D99 D88 D78 1 -0.57506 -0.53626 -0.13828 0.13403 -0.12899 D66 D84 D81 D87 D72 1 0.12780 -0.11780 -0.11772 0.11411 0.11359 RFO step: Lambda0=1.598153767D-03 Lambda=-3.49554410D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01015985 RMS(Int)= 0.00015231 Iteration 2 RMS(Cart)= 0.00015456 RMS(Int)= 0.00009233 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79812 -0.00007 0.00000 0.00029 0.00035 2.79847 R2 2.63448 0.00014 0.00000 -0.00056 -0.00064 2.63384 R3 2.25251 0.00005 0.00000 -0.00026 -0.00026 2.25224 R4 2.61106 0.00051 0.00000 -0.01409 -0.01407 2.59698 R5 2.01436 -0.00008 0.00000 -0.00024 -0.00022 2.01414 R6 4.15740 -0.00649 0.00000 0.10545 0.10531 4.26271 R7 2.79825 -0.00007 0.00000 0.00149 0.00151 2.79976 R8 2.01433 -0.00008 0.00000 0.00011 0.00011 2.01443 R9 4.15740 -0.00648 0.00000 0.05638 0.05632 4.21372 R10 2.63399 0.00023 0.00000 -0.00122 -0.00133 2.63267 R11 2.25258 0.00002 0.00000 -0.00039 -0.00039 2.25219 R12 4.42557 -0.00094 0.00000 0.00922 0.00928 4.43485 R13 4.42826 -0.00098 0.00000 -0.00871 -0.00866 4.41961 R14 2.94792 0.00002 0.00000 0.00059 0.00057 2.94849 R15 2.04420 -0.00053 0.00000 -0.00146 -0.00143 2.04277 R16 2.05015 0.00000 0.00000 -0.00028 -0.00028 2.04987 R17 2.87035 0.00016 0.00000 -0.00182 -0.00189 2.86846 R18 2.05016 0.00000 0.00000 -0.00017 -0.00017 2.05000 R19 2.04390 -0.00042 0.00000 -0.00131 -0.00128 2.04262 R20 2.86975 0.00026 0.00000 -0.00275 -0.00271 2.86704 R21 2.02957 0.00001 0.00000 -0.00015 -0.00015 2.02942 R22 2.02606 0.00000 0.00000 -0.00007 -0.00007 2.02600 R23 2.02605 0.00000 0.00000 0.00015 0.00015 2.02620 R24 2.02966 -0.00004 0.00000 -0.00032 -0.00032 2.02934 R25 2.61020 -0.00025 0.00000 -0.01517 -0.01508 2.59511 R26 2.61841 -0.00058 0.00000 0.01499 0.01511 2.63352 R27 2.61033 -0.00032 0.00000 -0.01467 -0.01464 2.59569 A1 1.85363 -0.00011 0.00000 0.00077 0.00073 1.85436 A2 2.29252 0.00001 0.00000 -0.00107 -0.00126 2.29126 A3 2.13693 0.00010 0.00000 0.00073 0.00053 2.13746 A4 1.88458 0.00002 0.00000 0.00227 0.00215 1.88674 A5 2.09665 0.00005 0.00000 0.00419 0.00380 2.10044 A6 1.66154 -0.00035 0.00000 -0.01587 -0.01583 1.64571 A7 2.20393 -0.00018 0.00000 0.00907 0.00896 2.21289 A8 1.87818 0.00029 0.00000 -0.00556 -0.00560 1.87258 A9 1.59152 0.00027 0.00000 -0.01212 -0.01206 1.57946 A10 1.88444 0.00003 0.00000 0.00151 0.00151 1.88596 A11 2.20404 -0.00018 0.00000 0.00640 0.00636 2.21040 A12 1.87735 0.00033 0.00000 0.00334 0.00329 1.88064 A13 2.09687 0.00003 0.00000 0.00293 0.00266 2.09953 A14 1.66183 -0.00035 0.00000 -0.01447 -0.01444 1.64740 A15 1.59170 0.00025 0.00000 -0.01231 -0.01228 1.57941 A16 1.85379 -0.00013 0.00000 0.00066 0.00060 1.85439 A17 2.29217 0.00005 0.00000 -0.00176 -0.00188 2.29029 A18 2.13711 0.00009 0.00000 0.00147 0.00135 2.13846 A19 1.93477 0.00018 0.00000 -0.00134 -0.00141 1.93336 A20 1.78556 -0.00010 0.00000 0.00564 0.00563 1.79120 A21 1.78527 -0.00010 0.00000 0.00539 0.00536 1.79063 A22 1.93879 0.00006 0.00000 -0.00157 -0.00151 1.93728 A23 1.89952 0.00011 0.00000 -0.00073 -0.00073 1.89879 A24 1.95961 -0.00021 0.00000 0.00504 0.00493 1.96454 A25 1.86519 -0.00017 0.00000 -0.00153 -0.00154 1.86365 A26 1.92984 0.00003 0.00000 0.00074 0.00077 1.93061 A27 1.86673 0.00018 0.00000 -0.00235 -0.00232 1.86441 A28 1.89951 0.00011 0.00000 -0.00147 -0.00148 1.89803 A29 1.93865 0.00009 0.00000 -0.00122 -0.00124 1.93741 A30 1.95946 -0.00022 0.00000 0.00520 0.00514 1.96460 A31 1.86535 -0.00017 0.00000 -0.00191 -0.00189 1.86345 A32 1.86705 0.00018 0.00000 -0.00154 -0.00152 1.86553 A33 1.92969 0.00001 0.00000 0.00053 0.00058 1.93027 A34 1.74539 -0.00112 0.00000 0.01033 0.01033 1.75571 A35 1.74601 -0.00113 0.00000 0.01359 0.01359 1.75960 A36 1.65518 0.00076 0.00000 -0.01688 -0.01681 1.63837 A37 1.72534 0.00017 0.00000 -0.00339 -0.00343 1.72192 A38 1.72242 -0.00071 0.00000 -0.02285 -0.02267 1.69976 A39 2.03387 -0.00006 0.00000 0.00427 0.00403 2.03790 A40 2.08653 0.00005 0.00000 0.01025 0.00969 2.09622 A41 2.07563 -0.00007 0.00000 0.00458 0.00430 2.07993 A42 2.09408 0.00003 0.00000 -0.00257 -0.00254 2.09154 A43 2.09149 -0.00001 0.00000 -0.00237 -0.00232 2.08916 A44 2.07131 -0.00003 0.00000 0.00578 0.00568 2.07699 A45 2.09147 -0.00001 0.00000 -0.00155 -0.00147 2.09000 A46 2.09428 0.00000 0.00000 -0.00329 -0.00321 2.09107 A47 2.07128 -0.00001 0.00000 0.00532 0.00517 2.07645 A48 1.65542 0.00077 0.00000 -0.00888 -0.00882 1.64660 A49 1.72527 0.00018 0.00000 -0.00808 -0.00813 1.71714 A50 1.72255 -0.00073 0.00000 -0.01441 -0.01427 1.70827 A51 2.03391 -0.00008 0.00000 0.00367 0.00355 2.03746 A52 2.08621 0.00008 0.00000 0.00824 0.00789 2.09410 A53 2.07577 -0.00009 0.00000 0.00201 0.00188 2.07765 D1 -0.09172 -0.00005 0.00000 0.01626 0.01630 -0.07543 D2 -2.79993 0.00025 0.00000 -0.01813 -0.01814 -2.81808 D3 1.83551 0.00013 0.00000 0.00475 0.00476 1.84028 D4 3.06571 -0.00011 0.00000 -0.01543 -0.01539 3.05031 D5 0.35750 0.00019 0.00000 -0.04982 -0.04983 0.30766 D6 -1.29024 0.00008 0.00000 -0.02694 -0.02692 -1.31717 D7 0.15399 0.00011 0.00000 -0.02325 -0.02325 0.13074 D8 -3.00168 0.00016 0.00000 0.00491 0.00495 -2.99673 D9 0.00015 -0.00001 0.00000 -0.00407 -0.00408 -0.00393 D10 -2.67455 0.00026 0.00000 -0.02877 -0.02882 -2.70337 D11 1.77528 -0.00026 0.00000 -0.01838 -0.01837 1.75690 D12 2.67438 -0.00025 0.00000 0.03130 0.03140 2.70578 D13 -0.00031 0.00001 0.00000 0.00661 0.00665 0.00633 D14 -1.83367 -0.00051 0.00000 0.01700 0.01710 -1.81658 D15 -1.77504 0.00027 0.00000 0.01505 0.01504 -1.76000 D16 1.83345 0.00053 0.00000 -0.00964 -0.00971 1.82374 D17 0.00009 0.00001 0.00000 0.00075 0.00074 0.00083 D18 -2.33382 -0.00015 0.00000 0.02721 0.02735 -2.30647 D19 1.32615 0.00014 0.00000 -0.01181 -0.01187 1.31429 D20 -0.64593 -0.00039 0.00000 0.00207 0.00218 -0.64374 D21 -3.06381 0.00020 0.00000 0.00429 0.00418 -3.05963 D22 1.16282 0.00006 0.00000 0.00424 0.00422 1.16705 D23 -0.95363 0.00029 0.00000 0.00665 0.00664 -0.94700 D24 -1.13109 0.00015 0.00000 -0.00042 -0.00049 -1.13159 D25 3.09554 0.00001 0.00000 -0.00047 -0.00045 3.09509 D26 0.97908 0.00023 0.00000 0.00194 0.00197 0.98105 D27 1.11802 0.00015 0.00000 0.00272 0.00267 1.12069 D28 -0.93854 0.00001 0.00000 0.00268 0.00271 -0.93582 D29 -3.05499 0.00023 0.00000 0.00508 0.00513 -3.04986 D30 0.09150 0.00006 0.00000 -0.00955 -0.00958 0.08192 D31 -3.06622 0.00013 0.00000 0.01711 0.01707 -3.04915 D32 2.80011 -0.00025 0.00000 0.01448 0.01450 2.81461 D33 -0.35761 -0.00018 0.00000 0.04114 0.04115 -0.31646 D34 -1.83493 -0.00017 0.00000 -0.00797 -0.00797 -1.84290 D35 1.29054 -0.00009 0.00000 0.01869 0.01868 1.30922 D36 -1.32518 -0.00018 0.00000 0.00838 0.00842 -1.31677 D37 2.33436 0.00012 0.00000 -0.01885 -0.01895 2.31542 D38 0.64601 0.00038 0.00000 0.00489 0.00481 0.65082 D39 1.13063 -0.00014 0.00000 -0.00085 -0.00085 1.12978 D40 -3.09592 -0.00002 0.00000 -0.00049 -0.00049 -3.09640 D41 -0.97930 -0.00027 0.00000 -0.00455 -0.00444 -0.98374 D42 3.06312 -0.00017 0.00000 -0.00391 -0.00391 3.05921 D43 -1.16343 -0.00005 0.00000 -0.00354 -0.00355 -1.16697 D44 0.95319 -0.00030 0.00000 -0.00760 -0.00750 0.94569 D45 -1.11845 -0.00014 0.00000 -0.00353 -0.00349 -1.12194 D46 0.93820 -0.00002 0.00000 -0.00317 -0.00313 0.93507 D47 3.05481 -0.00026 0.00000 -0.00723 -0.00708 3.04773 D48 -0.15391 -0.00012 0.00000 0.02084 0.02084 -0.13307 D49 3.00203 -0.00018 0.00000 -0.00285 -0.00289 2.99914 D50 0.30780 -0.00031 0.00000 0.00698 0.00685 0.31465 D51 -0.30781 0.00029 0.00000 -0.01693 -0.01693 -0.32474 D52 2.04831 -0.00010 0.00000 -0.00771 -0.00768 2.04062 D53 -0.00069 -0.00001 0.00000 -0.00377 -0.00375 -0.00444 D54 -2.17140 0.00007 0.00000 -0.00742 -0.00741 -2.17882 D55 -0.00058 0.00000 0.00000 -0.00449 -0.00448 -0.00506 D56 -2.04957 0.00009 0.00000 -0.00054 -0.00055 -2.05012 D57 2.06290 0.00017 0.00000 -0.00419 -0.00421 2.05868 D58 -2.06375 -0.00017 0.00000 -0.00417 -0.00413 -2.06788 D59 2.17044 -0.00008 0.00000 -0.00022 -0.00019 2.17025 D60 -0.00028 0.00000 0.00000 -0.00387 -0.00386 -0.00413 D61 1.57375 0.00042 0.00000 0.00571 0.00569 1.57944 D62 -2.63974 0.00049 0.00000 0.00304 0.00305 -2.63669 D63 -0.61413 0.00062 0.00000 -0.00023 -0.00017 -0.61431 D64 -1.19994 0.00066 0.00000 -0.00955 -0.00963 -1.20957 D65 -2.98738 0.00007 0.00000 0.00361 0.00360 -2.98378 D66 0.59515 0.00029 0.00000 -0.02994 -0.03002 0.56513 D67 0.97613 0.00061 0.00000 -0.00732 -0.00736 0.96877 D68 -0.81131 0.00001 0.00000 0.00584 0.00587 -0.80544 D69 2.77122 0.00024 0.00000 -0.02771 -0.02775 2.74347 D70 3.00078 0.00053 0.00000 -0.01008 -0.01010 2.99068 D71 1.21334 -0.00007 0.00000 0.00308 0.00313 1.21647 D72 -1.48732 0.00016 0.00000 -0.03047 -0.03049 -1.51781 D73 -1.57336 -0.00042 0.00000 0.01033 0.01038 -1.56298 D74 2.64013 -0.00049 0.00000 0.01394 0.01400 2.65412 D75 0.61412 -0.00062 0.00000 0.01658 0.01658 0.63070 D76 1.19998 -0.00064 0.00000 0.00251 0.00259 1.20257 D77 2.98736 -0.00006 0.00000 -0.00945 -0.00945 2.97791 D78 -0.59489 -0.00028 0.00000 0.03717 0.03730 -0.55759 D79 -3.00064 -0.00052 0.00000 0.00274 0.00278 -2.99786 D80 -1.21326 0.00007 0.00000 -0.00922 -0.00926 -1.22252 D81 1.48768 -0.00015 0.00000 0.03740 0.03749 1.52517 D82 -0.97569 -0.00061 0.00000 -0.00013 -0.00004 -0.97573 D83 0.81169 -0.00002 0.00000 -0.01209 -0.01207 0.79961 D84 -2.77056 -0.00024 0.00000 0.03453 0.03467 -2.73589 D85 1.77302 -0.00022 0.00000 -0.00399 -0.00398 1.76905 D86 -1.12377 -0.00013 0.00000 -0.00746 -0.00747 -1.13124 D87 -2.75367 0.00026 0.00000 -0.03505 -0.03516 -2.78884 D88 0.63272 0.00035 0.00000 -0.03853 -0.03866 0.59406 D89 -0.06323 0.00004 0.00000 0.01264 0.01267 -0.05056 D90 -2.96003 0.00013 0.00000 0.00917 0.00918 -2.95084 D91 0.00061 -0.00002 0.00000 0.00097 0.00097 0.00158 D92 -2.89732 0.00008 0.00000 -0.00079 -0.00084 -2.89817 D93 2.89778 -0.00010 0.00000 0.00440 0.00442 2.90220 D94 -0.00015 0.00000 0.00000 0.00265 0.00261 0.00246 D95 -1.77318 0.00022 0.00000 0.01376 0.01374 -1.75945 D96 2.75323 -0.00027 0.00000 0.03078 0.03082 2.78405 D97 0.06310 -0.00004 0.00000 -0.00404 -0.00403 0.05907 D98 1.12435 0.00011 0.00000 0.01577 0.01579 1.14014 D99 -0.63242 -0.00037 0.00000 0.03279 0.03288 -0.59954 D100 2.96063 -0.00015 0.00000 -0.00203 -0.00197 2.95866 Item Value Threshold Converged? Maximum Force 0.006485 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.045685 0.001800 NO RMS Displacement 0.010140 0.001200 NO Predicted change in Energy= 6.433568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458260 1.144918 -0.217760 2 6 0 0.353110 0.684399 -1.089308 3 6 0 0.349106 -0.689847 -1.083623 4 6 0 1.455791 -1.148711 -0.211991 5 8 0 2.008109 -0.001437 0.353309 6 1 0 -0.031214 1.320674 -1.853155 7 1 0 -0.034867 -1.328162 -1.846158 8 8 0 1.880858 2.236722 0.005501 9 8 0 1.873451 -2.241058 0.017673 10 6 0 -2.383345 -0.779196 -0.522804 11 6 0 -2.388852 0.781065 -0.519566 12 1 0 -2.346653 -1.164326 -1.532189 13 1 0 -3.311263 -1.132829 -0.086245 14 1 0 -3.321735 1.125556 -0.086127 15 1 0 -2.350426 1.170751 -1.527052 16 1 0 -1.112861 2.425337 0.249006 17 1 0 -0.288890 1.229144 2.197856 18 1 0 -0.280234 -1.227645 2.191027 19 1 0 -1.095919 -2.418608 0.238076 20 6 0 -1.269684 1.365421 0.321745 21 6 0 -0.825681 0.698039 1.436800 22 6 0 -0.819977 -0.695542 1.432608 23 6 0 -1.256015 -1.359297 0.311885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480888 0.000000 3 C 2.312207 1.374264 0.000000 4 C 2.293638 2.312117 1.481570 0.000000 5 O 1.393766 2.300117 2.300212 1.393147 0.000000 6 H 2.218994 1.065839 2.186096 3.316996 3.282575 7 H 3.316207 2.184892 1.065993 2.219182 3.282013 8 O 1.191836 2.437689 3.478112 3.418939 2.268594 9 O 3.419451 3.477808 2.437773 1.191808 2.268631 10 C 4.307341 3.154556 2.790840 3.869381 4.545035 11 C 3.876047 2.802196 3.158822 4.312762 4.550548 12 H 4.640871 3.301916 2.773708 4.025139 4.885833 13 H 5.287133 4.211423 3.819594 4.768738 5.456095 14 H 4.781846 3.834772 4.214945 5.292720 5.465387 15 H 4.027530 2.781594 3.308463 4.647212 4.889438 16 H 2.909983 2.640268 3.690206 4.425416 3.954815 17 H 2.982420 3.393281 3.854565 3.808604 3.192630 18 H 3.801799 3.849369 3.377667 2.965554 3.180772 19 H 4.407984 3.672912 2.612202 2.885553 3.935858 20 C 2.789509 2.255730 2.969792 3.746191 3.551509 21 C 2.855461 2.787644 3.107875 3.366617 3.113452 22 C 3.361751 3.104904 2.774564 2.844149 3.105598 23 C 3.730805 2.954542 2.229803 2.769961 3.535535 6 7 8 9 10 6 H 0.000000 7 H 2.648847 0.000000 8 O 2.819533 4.450511 0.000000 9 O 4.451256 2.819384 4.477803 0.000000 10 C 3.422251 2.750996 5.249600 4.533152 0.000000 11 C 2.761900 3.427817 4.541482 5.252531 1.560274 12 H 3.411671 2.338754 5.639456 4.622846 1.080985 13 H 4.460983 3.724274 6.190349 5.302851 1.084745 14 H 3.740052 4.463401 5.320721 6.191513 2.167797 15 H 2.346820 3.421726 4.624801 5.645153 2.193602 16 H 2.609467 4.431765 3.009522 5.544981 3.532542 17 H 4.060229 4.791492 3.244910 4.633705 3.977708 18 H 4.786580 4.045884 4.631273 3.223172 3.462522 19 H 4.414642 2.580491 5.530587 2.982827 2.219026 20 C 2.503198 3.671507 3.284066 4.793584 2.559860 21 C 3.441316 3.938108 3.426590 4.235272 2.906646 22 C 3.934909 3.430293 4.234302 3.412509 2.504945 23 C 3.656471 2.479783 4.781757 3.264601 1.517925 11 12 13 14 15 11 C 0.000000 12 H 2.193566 0.000000 13 H 2.168317 1.738453 0.000000 14 H 1.084811 2.878444 2.258409 0.000000 15 H 1.080907 2.335085 2.881946 1.738318 0.000000 16 H 2.218668 4.192920 4.195940 2.584738 2.501986 17 H 3.463379 4.886340 4.464389 3.798086 4.257732 18 H 3.978505 4.258689 3.792373 4.469197 4.884886 19 H 3.533214 2.504276 2.581891 4.197674 4.192011 20 C 1.517173 3.316105 3.252038 2.105899 2.150337 21 C 2.505547 3.820557 3.442363 2.955058 3.366411 22 C 2.907356 3.367568 2.950363 3.446991 3.819019 23 C 2.560426 2.151305 2.105669 3.255781 3.313694 16 17 18 19 20 16 H 0.000000 17 H 2.430601 0.000000 18 H 4.220070 2.456814 0.000000 19 H 4.843987 4.218782 2.428529 0.000000 20 C 1.073921 2.121396 3.346225 3.788940 0.000000 21 C 2.115865 1.072111 2.138839 3.350143 1.373275 22 C 3.350609 2.138241 1.072220 2.114712 2.384076 23 C 3.787863 3.345481 2.121475 1.073880 2.724770 21 22 23 21 C 0.000000 22 C 1.393599 0.000000 23 C 2.383958 1.373579 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.455325 1.150125 -0.215969 2 6 0 0.352925 0.686677 -1.089443 3 6 0 0.353296 -0.687579 -1.084691 4 6 0 1.460165 -1.143504 -0.211750 5 8 0 2.007994 0.005142 0.355131 6 1 0 -0.032311 1.322241 -1.853421 7 1 0 -0.027524 -1.326597 -1.848217 8 8 0 1.874113 2.243119 0.008647 9 8 0 1.880972 -2.234669 0.017787 10 6 0 -2.379671 -0.786023 -0.527930 11 6 0 -2.390161 0.774210 -0.523647 12 1 0 -2.340277 -1.170348 -1.537519 13 1 0 -3.307094 -1.142909 -0.092967 14 1 0 -3.324771 1.115430 -0.091341 15 1 0 -2.351507 1.164701 -1.530813 16 1 0 -1.120545 2.422021 0.247900 17 1 0 -0.295610 1.227138 2.197145 18 1 0 -0.279107 -1.229606 2.188672 19 1 0 -1.088135 -2.421837 0.233727 20 6 0 -1.274092 1.361561 0.319694 21 6 0 -0.829592 0.694841 1.434947 22 6 0 -0.819436 -0.698712 1.429823 23 6 0 -1.251717 -1.363093 0.308016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2361482 0.8892584 0.6693565 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4548581623 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product1_freeze_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000045 0.000907 -0.001125 Ang= 0.17 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610147108 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001489431 0.000297010 -0.002969552 2 6 -0.000246136 -0.003795594 0.000886092 3 6 0.000031331 0.004299632 0.000209125 4 6 0.001755649 -0.000153447 -0.002331583 5 8 -0.001567837 -0.000217785 0.001807004 6 1 -0.001188638 0.000031278 0.001219247 7 1 -0.000942927 -0.000044176 0.001084949 8 8 -0.000806425 0.000135971 0.001123184 9 8 -0.000748917 -0.000078464 0.000913528 10 6 0.000611993 -0.000046905 -0.000064489 11 6 0.000560378 -0.000170519 -0.000277173 12 1 -0.000003861 -0.000206028 -0.000487165 13 1 -0.000112821 -0.000037155 0.000104173 14 1 -0.000071744 0.000152362 0.000155132 15 1 -0.000031567 0.000232600 -0.000489642 16 1 0.000001361 -0.000044073 -0.000167765 17 1 0.000387945 -0.000273991 0.000064936 18 1 0.000357365 0.000411376 0.000045929 19 1 -0.000067150 -0.000076036 -0.000257628 20 6 0.001889394 -0.002277847 0.001469428 21 6 -0.000961365 0.003675010 -0.002148490 22 6 -0.001186219 -0.003513909 -0.001635490 23 6 0.000850758 0.001700690 0.001746251 ------------------------------------------------------------------- Cartesian Forces: Max 0.004299632 RMS 0.001333347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003066439 RMS 0.000480199 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04941 0.00680 0.00864 0.01301 0.01357 Eigenvalues --- 0.01370 0.01919 0.02145 0.02347 0.02390 Eigenvalues --- 0.02651 0.02887 0.03150 0.03329 0.03357 Eigenvalues --- 0.03642 0.03795 0.03983 0.04733 0.05123 Eigenvalues --- 0.05173 0.05231 0.06085 0.06482 0.06688 Eigenvalues --- 0.07053 0.07660 0.08045 0.08668 0.09441 Eigenvalues --- 0.10163 0.10916 0.11449 0.14018 0.15378 Eigenvalues --- 0.15651 0.17171 0.19796 0.23802 0.24531 Eigenvalues --- 0.25005 0.25019 0.27285 0.32351 0.33324 Eigenvalues --- 0.33392 0.33620 0.35409 0.35410 0.36321 Eigenvalues --- 0.36517 0.36723 0.36729 0.36960 0.36962 Eigenvalues --- 0.37573 0.39376 0.42949 0.45313 0.46112 Eigenvalues --- 0.50784 1.08942 1.08962 Eigenvectors required to have negative eigenvalues: R6 R9 D88 D99 D12 1 0.54582 0.52713 -0.13695 0.13653 0.13153 D66 D2 D78 D10 D32 1 -0.12922 -0.12844 0.12820 -0.12690 0.12502 RFO step: Lambda0=7.042151253D-06 Lambda=-4.34861481D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01079668 RMS(Int)= 0.00019127 Iteration 2 RMS(Cart)= 0.00013532 RMS(Int)= 0.00009603 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79847 -0.00035 0.00000 -0.00138 -0.00137 2.79710 R2 2.63384 -0.00002 0.00000 0.00066 0.00066 2.63450 R3 2.25224 0.00005 0.00000 0.00014 0.00014 2.25238 R4 2.59698 -0.00307 0.00000 -0.00180 -0.00181 2.59518 R5 2.01414 -0.00035 0.00000 -0.00048 -0.00048 2.01366 R6 4.26271 -0.00127 0.00000 -0.01955 -0.01955 4.24316 R7 2.79976 -0.00004 0.00000 -0.00030 -0.00031 2.79945 R8 2.01443 -0.00027 0.00000 -0.00038 -0.00038 2.01406 R9 4.21372 -0.00052 0.00000 -0.02424 -0.02424 4.18947 R10 2.63267 -0.00032 0.00000 -0.00007 -0.00008 2.63259 R11 2.25219 -0.00001 0.00000 0.00007 0.00007 2.25226 R12 4.43485 -0.00060 0.00000 -0.01790 -0.01789 4.41695 R13 4.41961 -0.00037 0.00000 -0.01884 -0.01883 4.40078 R14 2.94849 -0.00044 0.00000 -0.00159 -0.00159 2.94690 R15 2.04277 0.00027 0.00000 0.00080 0.00080 2.04356 R16 2.04987 0.00015 0.00000 0.00037 0.00037 2.05024 R17 2.86846 -0.00018 0.00000 -0.00027 -0.00029 2.86817 R18 2.05000 0.00017 0.00000 0.00046 0.00046 2.05045 R19 2.04262 0.00021 0.00000 0.00039 0.00039 2.04301 R20 2.86704 0.00007 0.00000 -0.00009 -0.00010 2.86694 R21 2.02942 -0.00003 0.00000 -0.00002 -0.00002 2.02940 R22 2.02600 0.00010 0.00000 0.00018 0.00018 2.02618 R23 2.02620 0.00001 0.00000 0.00004 0.00004 2.02624 R24 2.02934 0.00008 0.00000 0.00022 0.00022 2.02955 R25 2.59511 -0.00271 0.00000 -0.00096 -0.00096 2.59415 R26 2.63352 0.00164 0.00000 -0.00096 -0.00096 2.63256 R27 2.59569 -0.00229 0.00000 -0.00010 -0.00010 2.59558 A1 1.85436 -0.00017 0.00000 -0.00188 -0.00242 1.85193 A2 2.29126 0.00019 0.00000 0.00203 0.00150 2.29277 A3 2.13746 -0.00001 0.00000 0.00068 0.00015 2.13761 A4 1.88674 0.00042 0.00000 0.00006 0.00005 1.88679 A5 2.10044 -0.00029 0.00000 -0.00004 -0.00006 2.10039 A6 1.64571 -0.00043 0.00000 -0.00418 -0.00419 1.64152 A7 2.21289 0.00003 0.00000 0.00363 0.00362 2.21651 A8 1.87258 0.00028 0.00000 -0.00029 -0.00030 1.87228 A9 1.57946 -0.00027 0.00000 -0.00415 -0.00414 1.57532 A10 1.88596 0.00036 0.00000 -0.00042 -0.00043 1.88552 A11 2.21040 0.00007 0.00000 0.00311 0.00310 2.21351 A12 1.88064 0.00023 0.00000 0.00203 0.00204 1.88268 A13 2.09953 -0.00028 0.00000 -0.00049 -0.00049 2.09905 A14 1.64740 -0.00036 0.00000 -0.00205 -0.00206 1.64534 A15 1.57941 -0.00028 0.00000 -0.00489 -0.00490 1.57452 A16 1.85439 -0.00019 0.00000 -0.00198 -0.00252 1.85186 A17 2.29029 0.00012 0.00000 0.00143 0.00094 2.29123 A18 2.13846 0.00009 0.00000 0.00108 0.00059 2.13905 A19 1.93336 -0.00055 0.00000 -0.00252 -0.00256 1.93080 A20 1.79120 0.00051 0.00000 0.00508 0.00507 1.79627 A21 1.79063 0.00046 0.00000 0.00328 0.00327 1.79390 A22 1.93728 -0.00015 0.00000 -0.00137 -0.00136 1.93592 A23 1.89879 0.00020 0.00000 0.00153 0.00153 1.90033 A24 1.96454 -0.00018 0.00000 -0.00125 -0.00125 1.96329 A25 1.86365 -0.00003 0.00000 0.00005 0.00006 1.86370 A26 1.93061 0.00025 0.00000 0.00144 0.00143 1.93204 A27 1.86441 -0.00007 0.00000 -0.00028 -0.00028 1.86413 A28 1.89803 0.00020 0.00000 0.00107 0.00107 1.89910 A29 1.93741 -0.00002 0.00000 0.00036 0.00037 1.93777 A30 1.96460 -0.00022 0.00000 -0.00110 -0.00110 1.96350 A31 1.86345 -0.00012 0.00000 -0.00121 -0.00121 1.86224 A32 1.86553 -0.00002 0.00000 0.00049 0.00050 1.86603 A33 1.93027 0.00019 0.00000 0.00040 0.00039 1.93066 A34 1.75571 -0.00052 0.00000 -0.00411 -0.00412 1.75159 A35 1.75960 -0.00057 0.00000 -0.00407 -0.00407 1.75553 A36 1.63837 0.00012 0.00000 0.00046 0.00045 1.63883 A37 1.72192 0.00001 0.00000 -0.00211 -0.00210 1.71981 A38 1.69976 -0.00017 0.00000 -0.00044 -0.00043 1.69932 A39 2.03790 -0.00027 0.00000 -0.00154 -0.00154 2.03636 A40 2.09622 0.00036 0.00000 0.00197 0.00197 2.09819 A41 2.07993 -0.00007 0.00000 0.00039 0.00039 2.08032 A42 2.09154 0.00036 0.00000 0.00190 0.00190 2.09344 A43 2.08916 -0.00028 0.00000 -0.00175 -0.00176 2.08740 A44 2.07699 -0.00010 0.00000 -0.00101 -0.00100 2.07599 A45 2.09000 -0.00035 0.00000 -0.00230 -0.00231 2.08769 A46 2.09107 0.00052 0.00000 0.00212 0.00210 2.09317 A47 2.07645 -0.00023 0.00000 -0.00185 -0.00187 2.07458 A48 1.64660 0.00003 0.00000 0.00109 0.00108 1.64769 A49 1.71714 0.00018 0.00000 -0.00098 -0.00098 1.71616 A50 1.70827 -0.00033 0.00000 0.00074 0.00074 1.70901 A51 2.03746 -0.00030 0.00000 -0.00224 -0.00224 2.03521 A52 2.09410 0.00035 0.00000 0.00151 0.00152 2.09562 A53 2.07765 0.00000 0.00000 0.00037 0.00037 2.07802 D1 -0.07543 -0.00054 0.00000 -0.02570 -0.02569 -0.10111 D2 -2.81808 -0.00091 0.00000 -0.03487 -0.03485 -2.85292 D3 1.84028 -0.00032 0.00000 -0.02757 -0.02756 1.81272 D4 3.05031 0.00074 0.00000 0.03548 0.03550 3.08581 D5 0.30766 0.00037 0.00000 0.02632 0.02633 0.33400 D6 -1.31717 0.00097 0.00000 0.03362 0.03363 -1.28354 D7 0.13074 0.00085 0.00000 0.04413 0.04412 0.17487 D8 -2.99673 -0.00030 0.00000 -0.01038 -0.01032 -3.00705 D9 -0.00393 0.00000 0.00000 -0.00099 -0.00099 -0.00492 D10 -2.70337 -0.00032 0.00000 -0.00592 -0.00593 -2.70930 D11 1.75690 -0.00018 0.00000 -0.00266 -0.00267 1.75424 D12 2.70578 0.00032 0.00000 0.00777 0.00779 2.71356 D13 0.00633 0.00000 0.00000 0.00284 0.00285 0.00918 D14 -1.81658 0.00014 0.00000 0.00610 0.00611 -1.81047 D15 -1.76000 0.00021 0.00000 0.00377 0.00378 -1.75622 D16 1.82374 -0.00010 0.00000 -0.00115 -0.00115 1.82258 D17 0.00083 0.00004 0.00000 0.00211 0.00211 0.00294 D18 -2.30647 0.00048 0.00000 0.00368 0.00367 -2.30280 D19 1.31429 -0.00004 0.00000 -0.00621 -0.00624 1.30804 D20 -0.64374 -0.00019 0.00000 -0.00361 -0.00363 -0.64737 D21 -3.05963 -0.00048 0.00000 -0.00096 -0.00095 -3.06058 D22 1.16705 -0.00024 0.00000 0.00085 0.00085 1.16790 D23 -0.94700 -0.00012 0.00000 0.00106 0.00107 -0.94592 D24 -1.13159 -0.00013 0.00000 -0.00246 -0.00246 -1.13405 D25 3.09509 0.00011 0.00000 -0.00065 -0.00065 3.09444 D26 0.98105 0.00023 0.00000 -0.00044 -0.00043 0.98061 D27 1.12069 -0.00014 0.00000 -0.00031 -0.00032 1.12037 D28 -0.93582 0.00011 0.00000 0.00150 0.00149 -0.93433 D29 -3.04986 0.00022 0.00000 0.00171 0.00171 -3.04815 D30 0.08192 0.00055 0.00000 0.02736 0.02735 0.10927 D31 -3.04915 -0.00066 0.00000 -0.03251 -0.03251 -3.08166 D32 2.81461 0.00093 0.00000 0.03300 0.03298 2.84760 D33 -0.31646 -0.00028 0.00000 -0.02688 -0.02688 -0.34333 D34 -1.84290 0.00036 0.00000 0.02604 0.02603 -1.81687 D35 1.30922 -0.00085 0.00000 -0.03383 -0.03383 1.27538 D36 -1.31677 0.00003 0.00000 0.00784 0.00787 -1.30889 D37 2.31542 -0.00048 0.00000 0.00221 0.00223 2.31765 D38 0.65082 0.00012 0.00000 0.00749 0.00752 0.65834 D39 1.12978 0.00012 0.00000 -0.00095 -0.00094 1.12884 D40 -3.09640 -0.00015 0.00000 -0.00318 -0.00317 -3.09958 D41 -0.98374 -0.00018 0.00000 -0.00285 -0.00285 -0.98658 D42 3.05921 0.00042 0.00000 -0.00175 -0.00176 3.05745 D43 -1.16697 0.00015 0.00000 -0.00398 -0.00399 -1.17097 D44 0.94569 0.00012 0.00000 -0.00365 -0.00366 0.94203 D45 -1.12194 0.00010 0.00000 -0.00281 -0.00280 -1.12474 D46 0.93507 -0.00017 0.00000 -0.00505 -0.00503 0.93003 D47 3.04773 -0.00021 0.00000 -0.00472 -0.00471 3.04302 D48 -0.13307 -0.00084 0.00000 -0.04471 -0.04469 -0.17776 D49 2.99914 0.00024 0.00000 0.00871 0.00868 3.00782 D50 0.31465 0.00012 0.00000 0.00229 0.00229 0.31694 D51 -0.32474 -0.00012 0.00000 -0.00978 -0.00977 -0.33452 D52 2.04062 0.00002 0.00000 0.00062 0.00063 2.04125 D53 -0.00444 0.00005 0.00000 0.00124 0.00124 -0.00319 D54 -2.17882 -0.00001 0.00000 0.00126 0.00127 -2.17754 D55 -0.00506 0.00002 0.00000 0.00042 0.00042 -0.00464 D56 -2.05012 0.00005 0.00000 0.00104 0.00103 -2.04909 D57 2.05868 0.00000 0.00000 0.00106 0.00106 2.05975 D58 -2.06788 0.00009 0.00000 0.00053 0.00053 -2.06735 D59 2.17025 0.00012 0.00000 0.00115 0.00114 2.17139 D60 -0.00413 0.00006 0.00000 0.00117 0.00117 -0.00296 D61 1.57944 -0.00017 0.00000 0.00573 0.00572 1.58517 D62 -2.63669 -0.00003 0.00000 0.00685 0.00685 -2.62984 D63 -0.61431 -0.00001 0.00000 0.00729 0.00729 -0.60702 D64 -1.20957 0.00034 0.00000 0.00021 0.00021 -1.20936 D65 -2.98378 0.00018 0.00000 0.00116 0.00116 -2.98262 D66 0.56513 0.00004 0.00000 0.00204 0.00204 0.56717 D67 0.96877 0.00020 0.00000 -0.00141 -0.00141 0.96736 D68 -0.80544 0.00003 0.00000 -0.00047 -0.00047 -0.80591 D69 2.74347 -0.00011 0.00000 0.00041 0.00041 2.74388 D70 2.99068 0.00025 0.00000 -0.00076 -0.00077 2.98991 D71 1.21647 0.00009 0.00000 0.00018 0.00018 1.21665 D72 -1.51781 -0.00005 0.00000 0.00106 0.00106 -1.51675 D73 -1.56298 0.00002 0.00000 -0.00107 -0.00106 -1.56404 D74 2.65412 -0.00014 0.00000 -0.00183 -0.00182 2.65230 D75 0.63070 -0.00015 0.00000 -0.00193 -0.00193 0.62877 D76 1.20257 -0.00020 0.00000 -0.00190 -0.00190 1.20067 D77 2.97791 -0.00017 0.00000 -0.00431 -0.00431 2.97361 D78 -0.55759 -0.00015 0.00000 -0.00202 -0.00202 -0.55961 D79 -2.99786 -0.00010 0.00000 -0.00090 -0.00090 -2.99876 D80 -1.22252 -0.00007 0.00000 -0.00331 -0.00331 -1.22583 D81 1.52517 -0.00004 0.00000 -0.00102 -0.00102 1.52414 D82 -0.97573 -0.00015 0.00000 -0.00185 -0.00185 -0.97758 D83 0.79961 -0.00012 0.00000 -0.00426 -0.00426 0.79535 D84 -2.73589 -0.00009 0.00000 -0.00197 -0.00198 -2.73787 D85 1.76905 -0.00024 0.00000 -0.00571 -0.00571 1.76334 D86 -1.13124 -0.00006 0.00000 -0.00149 -0.00148 -1.13272 D87 -2.78884 -0.00012 0.00000 -0.00500 -0.00500 -2.79384 D88 0.59406 0.00006 0.00000 -0.00077 -0.00077 0.59329 D89 -0.05056 -0.00013 0.00000 -0.00307 -0.00307 -0.05363 D90 -2.95084 0.00005 0.00000 0.00115 0.00116 -2.94969 D91 0.00158 -0.00005 0.00000 -0.00135 -0.00134 0.00023 D92 -2.89817 0.00014 0.00000 0.00777 0.00776 -2.89041 D93 2.90220 -0.00014 0.00000 -0.00506 -0.00504 2.89715 D94 0.00246 0.00006 0.00000 0.00406 0.00406 0.00652 D95 -1.75945 0.00010 0.00000 0.00711 0.00711 -1.75234 D96 2.78405 0.00019 0.00000 0.00501 0.00502 2.78907 D97 0.05907 0.00011 0.00000 0.00650 0.00651 0.06558 D98 1.14014 -0.00021 0.00000 -0.00264 -0.00265 1.13750 D99 -0.59954 -0.00013 0.00000 -0.00474 -0.00474 -0.60429 D100 2.95866 -0.00020 0.00000 -0.00325 -0.00325 2.95542 Item Value Threshold Converged? Maximum Force 0.003066 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.057825 0.001800 NO RMS Displacement 0.010817 0.001200 NO Predicted change in Energy=-2.177498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452290 1.144730 -0.222130 2 6 0 0.348075 0.683146 -1.093068 3 6 0 0.343768 -0.690132 -1.085082 4 6 0 1.450771 -1.147120 -0.213149 5 8 0 1.977509 0.000167 0.375938 6 1 0 -0.041191 1.321200 -1.852560 7 1 0 -0.043502 -1.332138 -1.842557 8 8 0 1.855986 2.238628 0.024976 9 8 0 1.850980 -2.240481 0.041577 10 6 0 -2.379026 -0.778374 -0.524589 11 6 0 -2.384735 0.781043 -0.519759 12 1 0 -2.345615 -1.161253 -1.535394 13 1 0 -3.305024 -1.134215 -0.085266 14 1 0 -3.315817 1.126145 -0.082349 15 1 0 -2.350967 1.172189 -1.527066 16 1 0 -1.102641 2.422558 0.241439 17 1 0 -0.267607 1.225887 2.187433 18 1 0 -0.262159 -1.226671 2.181188 19 1 0 -1.088354 -2.416567 0.228947 20 6 0 -1.261310 1.363146 0.317331 21 6 0 -0.812647 0.696954 1.430604 22 6 0 -0.809412 -0.696129 1.427042 23 6 0 -1.248301 -1.357349 0.306001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480163 0.000000 3 C 2.310893 1.373308 0.000000 4 C 2.291869 2.310859 1.481405 0.000000 5 O 1.394118 2.297714 2.297869 1.393106 0.000000 6 H 2.218091 1.065585 2.186932 3.317564 3.284278 7 H 3.316331 2.185506 1.065794 2.218570 3.283480 8 O 1.191909 2.437897 3.478027 3.418216 2.269064 9 O 3.418794 3.477605 2.438162 1.191843 2.268989 10 C 4.297533 3.145837 2.781285 3.860093 4.516246 11 C 3.865697 2.794015 3.150980 4.303827 4.521196 12 H 4.633174 3.294454 2.767222 4.020085 4.867391 13 H 5.276775 4.202809 3.809268 4.757532 5.422609 14 H 4.770192 3.826475 4.206768 5.282538 5.431128 15 H 4.020992 2.777111 3.305327 4.643144 4.871423 16 H 2.894030 2.628886 3.679755 4.412388 3.920892 17 H 2.961524 3.381614 3.841128 3.787715 3.134398 18 H 3.786663 3.839341 3.365047 2.945048 3.127327 19 H 4.397861 3.663233 2.599659 2.872995 3.906626 20 C 2.775311 2.245384 2.959559 3.733395 3.514413 21 C 2.839361 2.777839 3.096769 3.350462 3.063137 22 C 3.350198 3.097278 2.764168 2.828789 3.058852 23 C 3.719209 2.944390 2.216974 2.756575 3.500513 6 7 8 9 10 6 H 0.000000 7 H 2.653358 0.000000 8 O 2.822428 4.454897 0.000000 9 O 4.455743 2.822076 4.479143 0.000000 10 C 3.411333 2.738314 5.228734 4.511237 0.000000 11 C 2.749605 3.420043 4.517191 5.233162 1.559435 12 H 3.401991 2.328792 5.625603 4.611180 1.081407 13 H 4.450281 3.710090 6.166381 5.274874 1.084942 14 H 3.727582 4.455281 5.291190 6.168089 2.168028 15 H 2.337352 3.419880 4.609185 5.635896 2.193273 16 H 2.593163 4.422958 2.972232 5.523383 3.530145 17 H 4.047455 4.778549 3.195546 4.594433 3.978720 18 H 4.776149 4.031062 4.598270 3.173500 3.464582 19 H 4.404558 2.561022 5.511950 2.950560 2.217505 20 C 2.489754 3.662339 3.251074 4.769541 2.558169 21 C 3.429868 3.927134 3.387352 4.201528 2.907390 22 C 3.926267 3.417806 4.205109 3.373755 2.505856 23 C 3.645700 2.463428 4.758848 3.233479 1.517772 11 12 13 14 15 11 C 0.000000 12 H 2.192158 0.000000 13 H 2.168854 1.738985 0.000000 14 H 1.085052 2.878337 2.260387 0.000000 15 H 1.081113 2.333463 2.882449 1.737891 0.000000 16 H 2.217603 4.188774 4.196172 2.585281 2.499870 17 H 3.465401 4.886307 4.467789 3.801768 4.259199 18 H 3.978864 4.261227 3.795311 4.470366 4.885571 19 H 3.530704 2.503881 2.580074 4.196344 4.190101 20 C 1.517118 3.313744 3.252024 2.106398 2.150725 21 C 2.506481 3.821004 3.444268 2.956195 3.367505 22 C 2.907527 3.369316 2.950775 3.446884 3.820178 23 C 2.558531 2.152508 2.105466 3.254717 3.312789 16 17 18 19 20 16 H 0.000000 17 H 2.432323 0.000000 18 H 4.217335 2.452572 0.000000 19 H 4.839163 4.216250 2.430987 0.000000 20 C 1.073913 2.122161 3.343564 3.784701 0.000000 21 C 2.115637 1.072207 2.136995 3.348732 1.372767 22 C 3.349306 2.136795 1.072240 2.114981 2.382496 23 C 3.783264 3.342852 2.122706 1.073994 2.720550 21 22 23 21 C 0.000000 22 C 1.393091 0.000000 23 C 2.382161 1.373524 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.452257 1.149471 -0.234051 2 6 0 0.343594 0.686181 -1.098407 3 6 0 0.343271 -0.687115 -1.092730 4 6 0 1.457359 -1.142386 -0.228960 5 8 0 1.984721 0.005417 0.358560 6 1 0 -0.052545 1.324392 -1.854206 7 1 0 -0.047195 -1.328955 -1.848702 8 8 0 1.854458 2.244107 0.012224 9 8 0 1.862383 -2.235020 0.021237 10 6 0 -2.375467 -0.784123 -0.514284 11 6 0 -2.385608 0.775260 -0.506763 12 1 0 -2.347692 -1.165204 -1.525939 13 1 0 -3.297497 -1.143362 -0.069415 14 1 0 -3.314741 1.116949 -0.062581 15 1 0 -2.359667 1.168196 -1.513606 16 1 0 -1.103177 2.419170 0.248680 17 1 0 -0.251783 1.221632 2.187036 18 1 0 -0.239356 -1.230887 2.176582 19 1 0 -1.075123 -2.419866 0.227860 20 6 0 -1.258305 1.359181 0.323823 21 6 0 -0.800334 0.692408 1.432952 22 6 0 -0.793135 -0.700652 1.426997 23 6 0 -1.237584 -1.361244 0.307778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367100 0.9000373 0.6755523 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4809707649 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product1_freeze_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000333 -0.002752 0.000048 Ang= -0.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610135688 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003866322 0.001197755 0.003921701 2 6 0.000410810 -0.000472970 -0.000336861 3 6 0.000935220 0.000800939 -0.001162341 4 6 -0.003697163 -0.000968408 0.004225430 5 8 0.002841177 -0.000169612 -0.002618516 6 1 -0.000790512 -0.000297973 0.000515980 7 1 -0.000519231 0.000285930 0.000376661 8 8 0.001482847 -0.000027357 -0.001519108 9 8 0.001515863 0.000003652 -0.001609636 10 6 0.000046382 -0.000141000 0.000087309 11 6 -0.000098465 0.000145877 0.000211955 12 1 0.000119561 -0.000360333 -0.000104961 13 1 -0.000094962 0.000147709 -0.000029589 14 1 0.000024211 0.000019478 0.000162222 15 1 0.000118219 0.000201839 -0.000340789 16 1 0.000036329 -0.000026694 0.000048259 17 1 0.000053744 -0.000128839 -0.000090980 18 1 -0.000028870 0.000164402 -0.000049902 19 1 -0.000019878 -0.000019695 -0.000001993 20 6 0.002260873 -0.001401841 -0.000604555 21 6 -0.001143710 0.002018740 -0.000454466 22 6 -0.000767717 -0.001727131 -0.000547588 23 6 0.001181594 0.000755534 -0.000078233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004225430 RMS 0.001278899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448813 RMS 0.000381099 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04727 0.00612 0.00937 0.01246 0.01355 Eigenvalues --- 0.01377 0.01919 0.02330 0.02350 0.02645 Eigenvalues --- 0.02740 0.03135 0.03234 0.03330 0.03644 Eigenvalues --- 0.03788 0.03935 0.04734 0.05097 0.05153 Eigenvalues --- 0.05206 0.05576 0.06141 0.06481 0.06672 Eigenvalues --- 0.07074 0.07675 0.08150 0.08705 0.09435 Eigenvalues --- 0.10190 0.10897 0.11458 0.13995 0.15345 Eigenvalues --- 0.15630 0.17151 0.19795 0.23774 0.24505 Eigenvalues --- 0.24977 0.24987 0.27266 0.32325 0.33303 Eigenvalues --- 0.33382 0.33607 0.35409 0.35410 0.36303 Eigenvalues --- 0.36505 0.36723 0.36729 0.36962 0.36963 Eigenvalues --- 0.37602 0.39313 0.42934 0.45250 0.46127 Eigenvalues --- 0.50995 1.08944 1.08964 Eigenvectors required to have negative eigenvalues: R9 R6 D12 D99 D88 1 -0.53468 -0.53435 -0.13522 -0.13406 0.13241 D10 D66 D87 R4 D96 1 0.13024 0.12835 0.12524 0.12506 -0.12487 RFO step: Lambda0=1.185882294D-05 Lambda=-3.44048135D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00544403 RMS(Int)= 0.00006339 Iteration 2 RMS(Cart)= 0.00004516 RMS(Int)= 0.00003430 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79710 0.00018 0.00000 0.00038 0.00037 2.79747 R2 2.63450 0.00044 0.00000 0.00046 0.00045 2.63495 R3 2.25238 0.00016 0.00000 0.00003 0.00003 2.25241 R4 2.59518 -0.00039 0.00000 -0.00268 -0.00268 2.59249 R5 2.01366 -0.00026 0.00000 0.00004 0.00004 2.01371 R6 4.24316 -0.00113 0.00000 -0.00633 -0.00633 4.23683 R7 2.79945 0.00033 0.00000 -0.00011 -0.00010 2.79935 R8 2.01406 -0.00018 0.00000 -0.00039 -0.00039 2.01367 R9 4.18947 -0.00048 0.00000 0.01687 0.01686 4.20634 R10 2.63259 0.00026 0.00000 0.00077 0.00078 2.63337 R11 2.25226 0.00016 0.00000 0.00009 0.00009 2.25234 R12 4.41695 -0.00056 0.00000 -0.01192 -0.01191 4.40504 R13 4.40078 -0.00025 0.00000 -0.00355 -0.00355 4.39723 R14 2.94690 0.00001 0.00000 0.00036 0.00036 2.94726 R15 2.04356 0.00006 0.00000 0.00018 0.00018 2.04374 R16 2.05024 0.00002 0.00000 0.00012 0.00012 2.05036 R17 2.86817 -0.00006 0.00000 -0.00065 -0.00065 2.86752 R18 2.05045 0.00005 0.00000 0.00008 0.00008 2.05053 R19 2.04301 0.00012 0.00000 0.00036 0.00036 2.04336 R20 2.86694 0.00009 0.00000 0.00006 0.00006 2.86700 R21 2.02940 -0.00002 0.00000 -0.00007 -0.00007 2.02933 R22 2.02618 -0.00010 0.00000 -0.00001 -0.00001 2.02616 R23 2.02624 -0.00013 0.00000 -0.00024 -0.00024 2.02600 R24 2.02955 0.00002 0.00000 0.00006 0.00006 2.02962 R25 2.59415 -0.00123 0.00000 -0.00242 -0.00241 2.59174 R26 2.63256 0.00107 0.00000 0.00232 0.00232 2.63488 R27 2.59558 -0.00095 0.00000 -0.00226 -0.00226 2.59332 A1 1.85193 -0.00009 0.00000 0.00042 0.00027 1.85221 A2 2.29277 0.00022 0.00000 0.00037 0.00024 2.29300 A3 2.13761 -0.00005 0.00000 0.00041 0.00028 2.13789 A4 1.88679 0.00021 0.00000 0.00099 0.00099 1.88777 A5 2.10039 -0.00012 0.00000 -0.00041 -0.00041 2.09998 A6 1.64152 0.00013 0.00000 0.00050 0.00050 1.64202 A7 2.21651 -0.00013 0.00000 -0.00028 -0.00028 2.21623 A8 1.87228 0.00016 0.00000 0.00226 0.00226 1.87453 A9 1.57532 -0.00016 0.00000 -0.00318 -0.00318 1.57214 A10 1.88552 0.00015 0.00000 0.00124 0.00124 1.88676 A11 2.21351 -0.00004 0.00000 0.00132 0.00131 2.21482 A12 1.88268 0.00001 0.00000 -0.00243 -0.00243 1.88025 A13 2.09905 -0.00013 0.00000 0.00000 -0.00001 2.09903 A14 1.64534 0.00021 0.00000 0.00044 0.00044 1.64578 A15 1.57452 -0.00014 0.00000 -0.00356 -0.00356 1.57096 A16 1.85186 -0.00007 0.00000 0.00064 0.00044 1.85231 A17 2.29123 0.00018 0.00000 0.00096 0.00072 2.29195 A18 2.13905 -0.00003 0.00000 0.00008 -0.00016 2.13889 A19 1.93080 0.00009 0.00000 0.00153 0.00154 1.93234 A20 1.79627 0.00037 0.00000 0.00458 0.00458 1.80085 A21 1.79390 0.00026 0.00000 0.00300 0.00300 1.79690 A22 1.93592 0.00002 0.00000 0.00056 0.00056 1.93647 A23 1.90033 0.00003 0.00000 -0.00100 -0.00100 1.89933 A24 1.96329 -0.00004 0.00000 0.00001 0.00001 1.96330 A25 1.86370 -0.00002 0.00000 -0.00016 -0.00016 1.86354 A26 1.93204 -0.00001 0.00000 0.00002 0.00002 1.93206 A27 1.86413 0.00003 0.00000 0.00053 0.00053 1.86466 A28 1.89910 0.00010 0.00000 0.00064 0.00064 1.89974 A29 1.93777 0.00000 0.00000 -0.00041 -0.00041 1.93736 A30 1.96350 -0.00006 0.00000 -0.00015 -0.00016 1.96334 A31 1.86224 -0.00006 0.00000 0.00076 0.00076 1.86300 A32 1.86603 0.00001 0.00000 -0.00102 -0.00102 1.86501 A33 1.93066 0.00002 0.00000 0.00022 0.00022 1.93088 A34 1.75159 -0.00022 0.00000 0.00192 0.00191 1.75350 A35 1.75553 -0.00032 0.00000 -0.00059 -0.00059 1.75494 A36 1.63883 0.00016 0.00000 0.00072 0.00071 1.63954 A37 1.71981 -0.00004 0.00000 -0.00220 -0.00220 1.71762 A38 1.69932 0.00016 0.00000 0.00405 0.00405 1.70337 A39 2.03636 -0.00008 0.00000 0.00012 0.00012 2.03648 A40 2.09819 -0.00005 0.00000 -0.00070 -0.00070 2.09748 A41 2.08032 0.00001 0.00000 -0.00047 -0.00047 2.07985 A42 2.09344 0.00010 0.00000 0.00013 0.00013 2.09357 A43 2.08740 -0.00007 0.00000 -0.00056 -0.00056 2.08684 A44 2.07599 -0.00007 0.00000 -0.00051 -0.00051 2.07547 A45 2.08769 -0.00012 0.00000 -0.00145 -0.00145 2.08624 A46 2.09317 0.00014 0.00000 0.00043 0.00043 2.09360 A47 2.07458 -0.00004 0.00000 0.00038 0.00038 2.07496 A48 1.64769 0.00009 0.00000 -0.00323 -0.00323 1.64446 A49 1.71616 0.00009 0.00000 0.00049 0.00049 1.71664 A50 1.70901 0.00001 0.00000 -0.00061 -0.00061 1.70840 A51 2.03521 -0.00008 0.00000 -0.00030 -0.00030 2.03491 A52 2.09562 -0.00007 0.00000 0.00041 0.00040 2.09602 A53 2.07802 0.00008 0.00000 0.00124 0.00124 2.07926 D1 -0.10111 0.00084 0.00000 0.01141 0.01141 -0.08970 D2 -2.85292 0.00098 0.00000 0.01076 0.01076 -2.84217 D3 1.81272 0.00110 0.00000 0.01420 0.01420 1.82692 D4 3.08581 -0.00121 0.00000 -0.01956 -0.01956 3.06625 D5 0.33400 -0.00107 0.00000 -0.02021 -0.02021 0.31379 D6 -1.28354 -0.00095 0.00000 -0.01677 -0.01677 -1.30031 D7 0.17487 -0.00144 0.00000 -0.02265 -0.02264 0.15222 D8 -3.00705 0.00040 0.00000 0.00490 0.00490 -3.00215 D9 -0.00492 0.00002 0.00000 0.00322 0.00322 -0.00170 D10 -2.70930 0.00011 0.00000 -0.00296 -0.00297 -2.71227 D11 1.75424 0.00031 0.00000 0.00325 0.00325 1.75748 D12 2.71356 -0.00012 0.00000 0.00392 0.00392 2.71749 D13 0.00918 -0.00003 0.00000 -0.00226 -0.00226 0.00692 D14 -1.81047 0.00017 0.00000 0.00395 0.00395 -1.80652 D15 -1.75622 -0.00027 0.00000 0.00141 0.00141 -1.75481 D16 1.82258 -0.00018 0.00000 -0.00478 -0.00478 1.81781 D17 0.00294 0.00002 0.00000 0.00143 0.00144 0.00437 D18 -2.30280 -0.00014 0.00000 0.00024 0.00024 -2.30256 D19 1.30804 -0.00005 0.00000 -0.00083 -0.00083 1.30721 D20 -0.64737 -0.00008 0.00000 -0.00106 -0.00107 -0.64844 D21 -3.06058 -0.00028 0.00000 -0.00329 -0.00329 -3.06387 D22 1.16790 -0.00023 0.00000 -0.00322 -0.00322 1.16468 D23 -0.94592 -0.00027 0.00000 -0.00322 -0.00322 -0.94914 D24 -1.13405 0.00002 0.00000 -0.00162 -0.00163 -1.13568 D25 3.09444 0.00007 0.00000 -0.00155 -0.00156 3.09288 D26 0.98061 0.00002 0.00000 -0.00156 -0.00156 0.97905 D27 1.12037 -0.00015 0.00000 -0.00263 -0.00263 1.11774 D28 -0.93433 -0.00010 0.00000 -0.00256 -0.00256 -0.93689 D29 -3.04815 -0.00014 0.00000 -0.00257 -0.00257 -3.05072 D30 0.10927 -0.00087 0.00000 -0.01672 -0.01672 0.09255 D31 -3.08166 0.00119 0.00000 0.02295 0.02296 -3.05871 D32 2.84760 -0.00093 0.00000 -0.01065 -0.01066 2.83694 D33 -0.34333 0.00112 0.00000 0.02902 0.02902 -0.31431 D34 -1.81687 -0.00098 0.00000 -0.01453 -0.01454 -1.83141 D35 1.27538 0.00107 0.00000 0.02514 0.02514 1.30052 D36 -1.30889 0.00010 0.00000 0.00566 0.00567 -1.30322 D37 2.31765 0.00013 0.00000 -0.00152 -0.00152 2.31612 D38 0.65834 -0.00002 0.00000 0.00005 0.00005 0.65839 D39 1.12884 -0.00002 0.00000 -0.00049 -0.00049 1.12835 D40 -3.09958 -0.00006 0.00000 -0.00139 -0.00139 -3.10096 D41 -0.98658 0.00004 0.00000 -0.00013 -0.00013 -0.98671 D42 3.05745 0.00022 0.00000 0.00051 0.00052 3.05797 D43 -1.17097 0.00017 0.00000 -0.00038 -0.00038 -1.17135 D44 0.94203 0.00028 0.00000 0.00087 0.00088 0.94291 D45 -1.12474 0.00009 0.00000 0.00021 0.00021 -1.12452 D46 0.93003 0.00004 0.00000 -0.00068 -0.00068 0.92935 D47 3.04302 0.00014 0.00000 0.00058 0.00057 3.04360 D48 -0.17776 0.00145 0.00000 0.02455 0.02454 -0.15322 D49 3.00782 -0.00039 0.00000 -0.01085 -0.01084 2.99698 D50 0.31694 -0.00003 0.00000 0.00157 0.00157 0.31851 D51 -0.33452 0.00012 0.00000 -0.00136 -0.00136 -0.33588 D52 2.04125 0.00005 0.00000 0.00445 0.00445 2.04570 D53 -0.00319 0.00007 0.00000 0.00337 0.00337 0.00018 D54 -2.17754 0.00009 0.00000 0.00351 0.00351 -2.17403 D55 -0.00464 0.00006 0.00000 0.00493 0.00493 0.00029 D56 -2.04909 0.00007 0.00000 0.00385 0.00385 -2.04524 D57 2.05975 0.00009 0.00000 0.00399 0.00399 2.06374 D58 -2.06735 0.00002 0.00000 0.00491 0.00492 -2.06244 D59 2.17139 0.00004 0.00000 0.00383 0.00383 2.17522 D60 -0.00296 0.00006 0.00000 0.00397 0.00397 0.00102 D61 1.58517 -0.00011 0.00000 -0.00266 -0.00266 1.58250 D62 -2.62984 -0.00008 0.00000 -0.00365 -0.00365 -2.63349 D63 -0.60702 -0.00006 0.00000 -0.00310 -0.00310 -0.61012 D64 -1.20936 0.00017 0.00000 -0.00041 -0.00041 -1.20977 D65 -2.98262 0.00004 0.00000 0.00079 0.00079 -2.98183 D66 0.56717 0.00022 0.00000 -0.00301 -0.00301 0.56416 D67 0.96736 0.00016 0.00000 0.00035 0.00035 0.96770 D68 -0.80591 0.00003 0.00000 0.00155 0.00155 -0.80436 D69 2.74388 0.00020 0.00000 -0.00225 -0.00225 2.74163 D70 2.98991 0.00014 0.00000 0.00046 0.00046 2.99038 D71 1.21665 0.00001 0.00000 0.00167 0.00167 1.21832 D72 -1.51675 0.00018 0.00000 -0.00213 -0.00213 -1.51888 D73 -1.56404 -0.00007 0.00000 -0.00189 -0.00189 -1.56592 D74 2.65230 -0.00015 0.00000 -0.00289 -0.00289 2.64941 D75 0.62877 -0.00013 0.00000 -0.00223 -0.00223 0.62654 D76 1.20067 -0.00010 0.00000 0.00099 0.00099 1.20166 D77 2.97361 -0.00007 0.00000 -0.00110 -0.00110 2.97250 D78 -0.55961 -0.00038 0.00000 -0.00406 -0.00406 -0.56367 D79 -2.99876 -0.00001 0.00000 0.00103 0.00103 -2.99773 D80 -1.22583 0.00002 0.00000 -0.00106 -0.00106 -1.22689 D81 1.52414 -0.00029 0.00000 -0.00402 -0.00402 1.52012 D82 -0.97758 -0.00007 0.00000 0.00148 0.00148 -0.97611 D83 0.79535 -0.00004 0.00000 -0.00061 -0.00061 0.79474 D84 -2.73787 -0.00035 0.00000 -0.00357 -0.00357 -2.74144 D85 1.76334 -0.00009 0.00000 -0.00512 -0.00512 1.75821 D86 -1.13272 0.00008 0.00000 -0.00075 -0.00075 -1.13347 D87 -2.79384 0.00018 0.00000 -0.00197 -0.00197 -2.79581 D88 0.59329 0.00036 0.00000 0.00241 0.00240 0.59569 D89 -0.05363 -0.00015 0.00000 -0.00487 -0.00487 -0.05850 D90 -2.94969 0.00003 0.00000 -0.00050 -0.00050 -2.95019 D91 0.00023 0.00001 0.00000 0.00041 0.00041 0.00065 D92 -2.89041 0.00012 0.00000 0.00321 0.00320 -2.88720 D93 2.89715 -0.00013 0.00000 -0.00385 -0.00384 2.89331 D94 0.00652 -0.00003 0.00000 -0.00105 -0.00105 0.00546 D95 -1.75234 -0.00004 0.00000 0.00027 0.00027 -1.75207 D96 2.78907 -0.00013 0.00000 0.00435 0.00435 2.79342 D97 0.06558 0.00009 0.00000 0.00082 0.00082 0.06640 D98 1.13750 -0.00018 0.00000 -0.00281 -0.00281 1.13469 D99 -0.60429 -0.00027 0.00000 0.00127 0.00127 -0.60301 D100 2.95542 -0.00005 0.00000 -0.00226 -0.00226 2.95316 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.029845 0.001800 NO RMS Displacement 0.005439 0.001200 NO Predicted change in Energy=-1.672463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451576 1.147177 -0.219491 2 6 0 0.347491 0.682809 -1.089446 3 6 0 0.346225 -0.689064 -1.083199 4 6 0 1.452047 -1.146425 -0.210049 5 8 0 1.991093 0.002369 0.365797 6 1 0 -0.044766 1.320737 -1.847537 7 1 0 -0.042386 -1.331948 -1.838950 8 8 0 1.863626 2.240855 0.014523 9 8 0 1.866773 -2.238195 0.027945 10 6 0 -2.380493 -0.778746 -0.525220 11 6 0 -2.384213 0.780864 -0.520298 12 1 0 -2.343213 -1.162195 -1.535776 13 1 0 -3.309420 -1.132419 -0.090194 14 1 0 -3.314630 1.127804 -0.082820 15 1 0 -2.348977 1.171682 -1.527887 16 1 0 -1.099638 2.420270 0.241497 17 1 0 -0.271378 1.224583 2.189090 18 1 0 -0.271590 -1.227267 2.186146 19 1 0 -1.095585 -2.418482 0.233361 20 6 0 -1.260625 1.361276 0.317805 21 6 0 -0.818079 0.696560 1.432835 22 6 0 -0.818004 -0.697757 1.430848 23 6 0 -1.254764 -1.359124 0.310528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480359 0.000000 3 C 2.310752 1.371888 0.000000 4 C 2.293622 2.310731 1.481354 0.000000 5 O 1.394355 2.298294 2.298533 1.393519 0.000000 6 H 2.218039 1.065608 2.185494 3.317936 3.283544 7 H 3.316720 2.184721 1.065588 2.218347 3.282734 8 O 1.191923 2.438221 3.477345 3.419576 2.269463 9 O 3.419701 3.476930 2.438547 1.191889 2.269301 10 C 4.299698 3.145853 2.784668 3.863015 4.529328 11 C 3.864964 2.792087 3.151641 4.304369 4.531503 12 H 4.633167 3.292893 2.767988 4.020174 4.874259 13 H 5.280186 4.203160 3.813970 4.762996 5.439771 14 H 4.768205 3.823931 4.207568 5.282946 5.442293 15 H 4.019540 2.775277 3.305183 4.643069 4.877451 16 H 2.888247 2.623807 3.676044 4.408663 3.926107 17 H 2.962401 3.380135 3.840748 3.787840 3.152297 18 H 3.793992 3.842025 3.370456 2.952831 3.153634 19 H 4.405341 3.667464 2.608262 2.881869 3.925002 20 C 2.773186 2.242033 2.957815 3.731726 3.524571 21 C 2.843338 2.778604 3.099352 3.353972 3.084140 22 C 3.358332 3.101003 2.770548 2.836718 3.084726 23 C 3.726492 2.949006 2.225897 2.764609 3.520270 6 7 8 9 10 6 H 0.000000 7 H 2.652700 0.000000 8 O 2.820611 4.453444 0.000000 9 O 4.453920 2.819835 4.479071 0.000000 10 C 3.407634 2.738369 5.236589 4.524959 0.000000 11 C 2.743362 3.418621 4.523467 5.242726 1.559622 12 H 3.397794 2.326916 5.628648 4.618115 1.081502 13 H 4.445694 3.710993 6.176598 5.294306 1.085006 14 H 3.720680 4.454431 5.297424 6.179738 2.168701 15 H 2.331047 3.418374 4.611744 5.640959 2.193285 16 H 2.585690 4.418731 2.977356 5.526889 3.530177 17 H 4.044126 4.776336 3.212443 4.607935 3.978589 18 H 4.776439 4.032975 4.615514 3.201938 3.464124 19 H 4.406372 2.565980 5.523970 2.974940 2.217018 20 C 2.483679 3.659119 3.259845 4.777115 2.558220 21 C 3.427601 3.926973 3.404116 4.218404 2.907171 22 C 3.926833 3.419847 4.222862 3.398398 2.504823 23 C 3.647326 2.467965 4.771984 3.255244 1.517426 11 12 13 14 15 11 C 0.000000 12 H 2.192796 0.000000 13 H 2.168329 1.739008 0.000000 14 H 1.085095 2.880769 2.260241 0.000000 15 H 1.081302 2.333897 2.880676 1.738571 0.000000 16 H 2.217683 4.187987 4.196994 2.584926 2.500107 17 H 3.464353 4.885063 4.469932 3.798990 4.258536 18 H 3.977513 4.260113 3.797254 4.467064 4.885134 19 H 3.530493 2.502934 2.580642 4.195268 4.190735 20 C 1.517150 3.312954 3.253081 2.105694 2.151054 21 C 2.504917 3.820164 3.445513 2.952278 3.366787 22 C 2.906253 3.367911 2.951213 3.443401 3.820051 23 C 2.558413 2.152287 2.105609 3.253088 3.313917 16 17 18 19 20 16 H 0.000000 17 H 2.430803 0.000000 18 H 4.215668 2.451852 0.000000 19 H 4.838761 4.216173 2.431324 0.000000 20 C 1.073876 2.121085 3.342072 3.784302 0.000000 21 C 2.114176 1.072200 2.137110 3.349512 1.371490 22 C 3.349025 2.137551 1.072112 2.114692 2.382099 23 C 3.783206 3.342392 2.121783 1.074026 2.720416 21 22 23 21 C 0.000000 22 C 1.394319 0.000000 23 C 2.382457 1.372327 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.452204 1.149525 -0.224654 2 6 0 0.346088 0.685147 -1.092020 3 6 0 0.346848 -0.686736 -1.088314 4 6 0 1.456057 -1.144088 -0.219468 5 8 0 1.995218 0.004429 0.356823 6 1 0 -0.049467 1.323900 -1.847699 7 1 0 -0.043181 -1.328790 -1.844040 8 8 0 1.863383 2.243372 0.010102 9 8 0 1.873121 -2.235686 0.015205 10 6 0 -2.377981 -0.781453 -0.521999 11 6 0 -2.383967 0.778138 -0.514173 12 1 0 -2.343296 -1.162976 -1.533376 13 1 0 -3.305028 -1.137294 -0.084734 14 1 0 -3.313519 1.122902 -0.073151 15 1 0 -2.352448 1.170871 -1.521139 16 1 0 -1.099418 2.418016 0.246651 17 1 0 -0.263333 1.219944 2.189429 18 1 0 -0.259969 -1.231894 2.181938 19 1 0 -1.088315 -2.420702 0.229526 20 6 0 -1.258617 1.358647 0.321497 21 6 0 -0.811620 0.692519 1.433905 22 6 0 -0.809512 -0.701791 1.429332 23 6 0 -1.248800 -1.361723 0.309155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368277 0.8957117 0.6730096 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7799214765 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product1_freeze_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000169 0.001174 0.000414 Ang= -0.14 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610321990 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000558995 0.000261890 0.000637273 2 6 0.000096680 -0.000658521 0.000031564 3 6 0.000365543 0.000839348 -0.000098104 4 6 0.000092836 -0.000140059 -0.000155568 5 8 0.000403823 -0.000027215 -0.000133542 6 1 -0.000682661 -0.000273928 0.000544144 7 1 -0.000614317 0.000193965 0.000410865 8 8 0.000112173 -0.000180689 -0.000247439 9 8 -0.000166549 0.000151962 0.000041370 10 6 -0.000087590 -0.000013979 -0.000115199 11 6 0.000060232 0.000195924 -0.000023639 12 1 0.000086462 -0.000271501 -0.000048601 13 1 -0.000004672 0.000049107 -0.000011324 14 1 0.000025831 -0.000081966 0.000048601 15 1 0.000035312 0.000191886 -0.000199612 16 1 -0.000012833 0.000055500 -0.000046357 17 1 -0.000054672 -0.000103910 0.000073573 18 1 -0.000069580 -0.000015669 0.000125921 19 1 0.000030202 0.000001839 0.000014829 20 6 0.001090874 -0.000562555 -0.000113192 21 6 -0.000492231 0.001610572 -0.000458743 22 6 -0.000127074 -0.001573031 -0.000729005 23 6 0.000471206 0.000351030 0.000452185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001610572 RMS 0.000422464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058309 RMS 0.000162255 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04697 0.00625 0.01003 0.01102 0.01374 Eigenvalues --- 0.01540 0.01684 0.02280 0.02350 0.02585 Eigenvalues --- 0.02729 0.03138 0.03143 0.03342 0.03650 Eigenvalues --- 0.03765 0.03823 0.04733 0.05104 0.05151 Eigenvalues --- 0.05210 0.05468 0.06068 0.06488 0.06658 Eigenvalues --- 0.07089 0.07684 0.08146 0.08679 0.09435 Eigenvalues --- 0.10126 0.10895 0.11463 0.13993 0.15330 Eigenvalues --- 0.15598 0.17145 0.19778 0.23792 0.24508 Eigenvalues --- 0.25012 0.25018 0.27264 0.32343 0.33313 Eigenvalues --- 0.33378 0.33545 0.35409 0.35410 0.36286 Eigenvalues --- 0.36483 0.36723 0.36729 0.36961 0.36964 Eigenvalues --- 0.37434 0.39369 0.42945 0.45287 0.46127 Eigenvalues --- 0.50307 1.08943 1.08964 Eigenvectors required to have negative eigenvalues: R9 R6 D99 D10 R4 1 -0.54319 -0.53141 -0.13576 0.13483 0.13173 D12 D88 D66 D78 R26 1 -0.13139 0.12654 0.12565 -0.12143 -0.12056 RFO step: Lambda0=2.608339406D-08 Lambda=-7.19472268D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00422214 RMS(Int)= 0.00001836 Iteration 2 RMS(Cart)= 0.00001570 RMS(Int)= 0.00001040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79747 0.00005 0.00000 0.00046 0.00047 2.79794 R2 2.63495 0.00001 0.00000 0.00020 0.00020 2.63515 R3 2.25241 -0.00018 0.00000 -0.00031 -0.00031 2.25210 R4 2.59249 -0.00067 0.00000 -0.00215 -0.00216 2.59034 R5 2.01371 -0.00025 0.00000 -0.00031 -0.00030 2.01341 R6 4.23683 -0.00054 0.00000 -0.02203 -0.02203 4.21479 R7 2.79935 0.00000 0.00000 -0.00081 -0.00081 2.79854 R8 2.01367 -0.00012 0.00000 -0.00053 -0.00052 2.01315 R9 4.20634 -0.00014 0.00000 0.00812 0.00811 4.21445 R10 2.63337 0.00001 0.00000 0.00085 0.00085 2.63422 R11 2.25234 -0.00019 0.00000 -0.00025 -0.00025 2.25209 R12 4.40504 -0.00036 0.00000 -0.03033 -0.03032 4.37472 R13 4.39723 -0.00022 0.00000 -0.02382 -0.02381 4.37343 R14 2.94726 0.00010 0.00000 0.00082 0.00082 2.94808 R15 2.04374 0.00000 0.00000 0.00008 0.00007 2.04382 R16 2.05036 -0.00002 0.00000 0.00000 0.00000 2.05036 R17 2.86752 0.00014 0.00000 0.00035 0.00033 2.86785 R18 2.05053 -0.00003 0.00000 -0.00018 -0.00018 2.05036 R19 2.04336 0.00005 0.00000 0.00033 0.00032 2.04368 R20 2.86700 0.00014 0.00000 0.00021 0.00019 2.86719 R21 2.02933 0.00006 0.00000 0.00029 0.00029 2.02962 R22 2.02616 -0.00003 0.00000 -0.00005 -0.00005 2.02612 R23 2.02600 0.00006 0.00000 0.00022 0.00022 2.02622 R24 2.02962 0.00000 0.00000 0.00005 0.00005 2.02967 R25 2.59174 -0.00067 0.00000 -0.00086 -0.00085 2.59089 R26 2.63488 0.00106 0.00000 0.00304 0.00305 2.63793 R27 2.59332 -0.00084 0.00000 -0.00200 -0.00199 2.59133 A1 1.85221 0.00005 0.00000 0.00005 0.00004 1.85224 A2 2.29300 -0.00003 0.00000 -0.00021 -0.00024 2.29276 A3 2.13789 -0.00002 0.00000 0.00033 0.00030 2.13819 A4 1.88777 0.00007 0.00000 0.00019 0.00020 1.88797 A5 2.09998 0.00001 0.00000 0.00207 0.00205 2.10203 A6 1.64202 -0.00001 0.00000 -0.00163 -0.00164 1.64038 A7 2.21623 -0.00005 0.00000 0.00023 0.00022 2.21645 A8 1.87453 0.00016 0.00000 0.00419 0.00419 1.87872 A9 1.57214 -0.00020 0.00000 -0.00768 -0.00767 1.56448 A10 1.88676 0.00005 0.00000 0.00056 0.00056 1.88733 A11 2.21482 0.00000 0.00000 0.00329 0.00324 2.21806 A12 1.88025 0.00007 0.00000 -0.00273 -0.00273 1.87752 A13 2.09903 -0.00003 0.00000 0.00066 0.00065 2.09968 A14 1.64578 0.00007 0.00000 0.00217 0.00216 1.64794 A15 1.57096 -0.00017 0.00000 -0.00894 -0.00893 1.56203 A16 1.85231 0.00008 0.00000 0.00025 0.00024 1.85255 A17 2.29195 -0.00007 0.00000 0.00004 0.00003 2.29198 A18 2.13889 -0.00001 0.00000 -0.00035 -0.00036 2.13853 A19 1.93234 -0.00023 0.00000 -0.00074 -0.00073 1.93160 A20 1.80085 0.00034 0.00000 0.01087 0.01089 1.81174 A21 1.79690 0.00026 0.00000 0.00801 0.00799 1.80490 A22 1.93647 0.00000 0.00000 0.00105 0.00106 1.93754 A23 1.89933 0.00006 0.00000 -0.00059 -0.00058 1.89875 A24 1.96330 -0.00002 0.00000 -0.00004 -0.00004 1.96326 A25 1.86354 -0.00003 0.00000 -0.00101 -0.00101 1.86253 A26 1.93206 0.00000 0.00000 -0.00040 -0.00041 1.93165 A27 1.86466 -0.00002 0.00000 0.00091 0.00091 1.86557 A28 1.89974 0.00002 0.00000 -0.00034 -0.00034 1.89941 A29 1.93736 0.00001 0.00000 0.00050 0.00051 1.93787 A30 1.96334 -0.00004 0.00000 -0.00054 -0.00055 1.96279 A31 1.86300 -0.00004 0.00000 0.00116 0.00116 1.86417 A32 1.86501 0.00002 0.00000 -0.00064 -0.00064 1.86437 A33 1.93088 0.00003 0.00000 -0.00010 -0.00011 1.93077 A34 1.75350 -0.00016 0.00000 0.00134 0.00134 1.75484 A35 1.75494 -0.00026 0.00000 -0.00382 -0.00383 1.75111 A36 1.63954 0.00005 0.00000 0.00094 0.00094 1.64048 A37 1.71762 0.00005 0.00000 -0.00263 -0.00263 1.71498 A38 1.70337 0.00000 0.00000 0.00636 0.00637 1.70974 A39 2.03648 -0.00007 0.00000 -0.00053 -0.00053 2.03595 A40 2.09748 0.00000 0.00000 -0.00170 -0.00171 2.09577 A41 2.07985 0.00003 0.00000 0.00031 0.00031 2.08016 A42 2.09357 0.00014 0.00000 0.00120 0.00119 2.09476 A43 2.08684 -0.00010 0.00000 -0.00165 -0.00165 2.08519 A44 2.07547 -0.00005 0.00000 -0.00078 -0.00079 2.07468 A45 2.08624 -0.00002 0.00000 -0.00095 -0.00094 2.08529 A46 2.09360 0.00009 0.00000 0.00104 0.00104 2.09464 A47 2.07496 -0.00007 0.00000 -0.00016 -0.00016 2.07480 A48 1.64446 -0.00002 0.00000 -0.00482 -0.00482 1.63965 A49 1.71664 0.00011 0.00000 0.00083 0.00083 1.71748 A50 1.70840 -0.00004 0.00000 -0.00022 -0.00022 1.70819 A51 2.03491 -0.00004 0.00000 -0.00042 -0.00043 2.03448 A52 2.09602 0.00006 0.00000 0.00087 0.00087 2.09689 A53 2.07926 -0.00003 0.00000 0.00122 0.00122 2.08048 D1 -0.08970 0.00011 0.00000 0.00051 0.00052 -0.08919 D2 -2.84217 0.00006 0.00000 -0.00527 -0.00527 -2.84744 D3 1.82692 0.00029 0.00000 0.00443 0.00442 1.83134 D4 3.06625 -0.00017 0.00000 -0.01310 -0.01309 3.05316 D5 0.31379 -0.00022 0.00000 -0.01888 -0.01888 0.29490 D6 -1.30031 0.00001 0.00000 -0.00919 -0.00919 -1.30950 D7 0.15222 -0.00014 0.00000 -0.00164 -0.00164 0.15058 D8 -3.00215 0.00010 0.00000 0.01046 0.01046 -2.99168 D9 -0.00170 -0.00006 0.00000 0.00059 0.00059 -0.00110 D10 -2.71227 -0.00011 0.00000 -0.01056 -0.01058 -2.72285 D11 1.75748 0.00006 0.00000 0.00217 0.00216 1.75964 D12 2.71749 0.00001 0.00000 0.00739 0.00740 2.72488 D13 0.00692 -0.00004 0.00000 -0.00376 -0.00378 0.00314 D14 -1.80652 0.00014 0.00000 0.00897 0.00896 -1.79756 D15 -1.75481 -0.00014 0.00000 0.00071 0.00072 -1.75409 D16 1.81781 -0.00019 0.00000 -0.01045 -0.01046 1.80735 D17 0.00437 -0.00002 0.00000 0.00228 0.00228 0.00665 D18 -2.30256 0.00004 0.00000 0.00306 0.00305 -2.29951 D19 1.30721 -0.00005 0.00000 -0.00401 -0.00403 1.30317 D20 -0.64844 -0.00009 0.00000 -0.00324 -0.00327 -0.65171 D21 -3.06387 -0.00009 0.00000 -0.00313 -0.00313 -3.06700 D22 1.16468 -0.00004 0.00000 -0.00237 -0.00237 1.16232 D23 -0.94914 -0.00008 0.00000 -0.00366 -0.00365 -0.95279 D24 -1.13568 0.00001 0.00000 -0.00271 -0.00271 -1.13838 D25 3.09288 0.00006 0.00000 -0.00194 -0.00194 3.09094 D26 0.97905 0.00002 0.00000 -0.00323 -0.00323 0.97583 D27 1.11774 -0.00009 0.00000 -0.00449 -0.00451 1.11323 D28 -0.93689 -0.00004 0.00000 -0.00373 -0.00374 -0.94063 D29 -3.05072 -0.00008 0.00000 -0.00502 -0.00503 -3.05575 D30 0.09255 -0.00001 0.00000 -0.00151 -0.00151 0.09104 D31 -3.05871 -0.00002 0.00000 -0.00904 -0.00904 -3.06774 D32 2.83694 0.00005 0.00000 0.00954 0.00953 2.84647 D33 -0.31431 0.00004 0.00000 0.00201 0.00200 -0.31231 D34 -1.83141 -0.00011 0.00000 0.00049 0.00049 -1.83092 D35 1.30052 -0.00013 0.00000 -0.00704 -0.00704 1.29348 D36 -1.30322 0.00009 0.00000 0.01429 0.01433 -1.28889 D37 2.31612 0.00001 0.00000 0.00184 0.00186 2.31798 D38 0.65839 0.00004 0.00000 0.00453 0.00455 0.66294 D39 1.12835 0.00001 0.00000 -0.00095 -0.00093 1.12742 D40 -3.10096 -0.00003 0.00000 -0.00224 -0.00222 -3.10319 D41 -0.98671 -0.00004 0.00000 -0.00082 -0.00080 -0.98752 D42 3.05797 0.00010 0.00000 -0.00009 -0.00008 3.05788 D43 -1.17135 0.00007 0.00000 -0.00138 -0.00138 -1.17272 D44 0.94291 0.00005 0.00000 0.00004 0.00005 0.94295 D45 -1.12452 0.00006 0.00000 -0.00012 -0.00012 -1.12464 D46 0.92935 0.00003 0.00000 -0.00140 -0.00141 0.92794 D47 3.04360 0.00001 0.00000 0.00002 0.00002 3.04361 D48 -0.15322 0.00011 0.00000 0.00197 0.00197 -0.15125 D49 2.99698 0.00012 0.00000 0.00868 0.00867 3.00565 D50 0.31851 0.00001 0.00000 0.00155 0.00154 0.32005 D51 -0.33588 0.00005 0.00000 -0.00623 -0.00624 -0.34212 D52 2.04570 0.00002 0.00000 0.00787 0.00787 2.05358 D53 0.00018 0.00005 0.00000 0.00637 0.00637 0.00654 D54 -2.17403 0.00004 0.00000 0.00652 0.00653 -2.16750 D55 0.00029 0.00001 0.00000 0.00884 0.00884 0.00913 D56 -2.04524 0.00004 0.00000 0.00734 0.00733 -2.03791 D57 2.06374 0.00003 0.00000 0.00750 0.00750 2.07124 D58 -2.06244 0.00001 0.00000 0.00812 0.00812 -2.05432 D59 2.17522 0.00004 0.00000 0.00662 0.00661 2.18183 D60 0.00102 0.00003 0.00000 0.00678 0.00678 0.00779 D61 1.58250 -0.00011 0.00000 -0.00072 -0.00074 1.58176 D62 -2.63349 -0.00005 0.00000 -0.00145 -0.00146 -2.63495 D63 -0.61012 -0.00009 0.00000 -0.00115 -0.00117 -0.61129 D64 -1.20977 0.00016 0.00000 -0.00100 -0.00100 -1.21077 D65 -2.98183 0.00005 0.00000 0.00067 0.00066 -2.98117 D66 0.56416 0.00011 0.00000 -0.00400 -0.00400 0.56016 D67 0.96770 0.00015 0.00000 0.00005 0.00006 0.96776 D68 -0.80436 0.00004 0.00000 0.00171 0.00172 -0.80264 D69 2.74163 0.00010 0.00000 -0.00295 -0.00295 2.73868 D70 2.99038 0.00010 0.00000 -0.00084 -0.00084 2.98954 D71 1.21832 0.00000 0.00000 0.00082 0.00082 1.21914 D72 -1.51888 0.00006 0.00000 -0.00385 -0.00385 -1.52272 D73 -1.56592 0.00001 0.00000 -0.00208 -0.00206 -1.56798 D74 2.64941 -0.00001 0.00000 -0.00264 -0.00264 2.64677 D75 0.62654 -0.00002 0.00000 -0.00249 -0.00248 0.62406 D76 1.20166 -0.00010 0.00000 -0.00067 -0.00067 1.20099 D77 2.97250 -0.00003 0.00000 -0.00325 -0.00325 2.96925 D78 -0.56367 -0.00014 0.00000 -0.00838 -0.00838 -0.57205 D79 -2.99773 -0.00008 0.00000 -0.00181 -0.00181 -2.99954 D80 -1.22689 -0.00001 0.00000 -0.00439 -0.00439 -1.23128 D81 1.52012 -0.00012 0.00000 -0.00952 -0.00951 1.51061 D82 -0.97611 -0.00010 0.00000 -0.00085 -0.00085 -0.97695 D83 0.79474 -0.00003 0.00000 -0.00342 -0.00343 0.79131 D84 -2.74144 -0.00014 0.00000 -0.00855 -0.00855 -2.74999 D85 1.75821 0.00003 0.00000 -0.00370 -0.00370 1.75452 D86 -1.13347 0.00010 0.00000 0.00211 0.00211 -1.13136 D87 -2.79581 0.00010 0.00000 0.00090 0.00090 -2.79491 D88 0.59569 0.00016 0.00000 0.00671 0.00671 0.60240 D89 -0.05850 -0.00003 0.00000 -0.00455 -0.00456 -0.06306 D90 -2.95019 0.00003 0.00000 0.00125 0.00125 -2.94894 D91 0.00065 0.00000 0.00000 0.00170 0.00170 0.00234 D92 -2.88720 -0.00003 0.00000 0.00184 0.00183 -2.88537 D93 2.89331 -0.00003 0.00000 -0.00367 -0.00367 2.88965 D94 0.00546 -0.00006 0.00000 -0.00353 -0.00353 0.00193 D95 -1.75207 -0.00012 0.00000 -0.00299 -0.00299 -1.75506 D96 2.79342 -0.00009 0.00000 0.00262 0.00262 2.79603 D97 0.06640 -0.00003 0.00000 -0.00179 -0.00180 0.06461 D98 1.13469 -0.00011 0.00000 -0.00342 -0.00343 1.13126 D99 -0.60301 -0.00008 0.00000 0.00218 0.00218 -0.60083 D100 2.95316 -0.00001 0.00000 -0.00223 -0.00223 2.95093 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.024379 0.001800 NO RMS Displacement 0.004224 0.001200 NO Predicted change in Energy=-3.617898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447341 1.149897 -0.218160 2 6 0 0.343148 0.682849 -1.086965 3 6 0 0.346579 -0.687888 -1.083016 4 6 0 1.454511 -1.143580 -0.212403 5 8 0 1.992531 0.006007 0.363907 6 1 0 -0.057667 1.320787 -1.840333 7 1 0 -0.048133 -1.333426 -1.832931 8 8 0 1.863106 2.243723 0.007605 9 8 0 1.867624 -2.235047 0.029093 10 6 0 -2.378437 -0.778828 -0.527539 11 6 0 -2.380452 0.781213 -0.521124 12 1 0 -2.337194 -1.162436 -1.537922 13 1 0 -3.310241 -1.131284 -0.097715 14 1 0 -3.308975 1.128365 -0.080033 15 1 0 -2.346820 1.173526 -1.528367 16 1 0 -1.090061 2.417433 0.237277 17 1 0 -0.270067 1.221580 2.189649 18 1 0 -0.276433 -1.229497 2.189629 19 1 0 -1.098596 -2.420686 0.234710 20 6 0 -1.254080 1.358877 0.315323 21 6 0 -0.818473 0.695490 1.433316 22 6 0 -0.821086 -0.700440 1.432581 23 6 0 -1.257055 -1.361270 0.312927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480606 0.000000 3 C 2.310218 1.370747 0.000000 4 C 2.293496 2.309941 1.480924 0.000000 5 O 1.394460 2.298609 2.298746 1.393969 0.000000 6 H 2.219391 1.065449 2.184427 3.318124 3.284909 7 H 3.318255 2.185162 1.065311 2.218127 3.283974 8 O 1.191758 2.438172 3.476155 3.418944 2.269598 9 O 3.419885 3.476165 2.438045 1.191755 2.269367 10 C 4.295611 3.139504 2.782542 3.863139 4.529459 11 C 3.857423 2.783496 3.148124 4.301986 4.528488 12 H 4.627241 3.285221 2.763110 4.016763 4.871215 13 H 5.277583 4.197255 3.813103 4.766148 5.442969 14 H 4.758369 3.814498 4.203311 5.279210 5.437162 15 H 4.014082 2.769753 3.304179 4.642290 4.875835 16 H 2.872713 2.610841 3.667442 4.399759 3.915787 17 H 2.958407 3.376753 3.838836 3.786556 3.151238 18 H 3.798731 3.844088 3.375158 2.961977 3.163531 19 H 4.408622 3.668430 2.612953 2.889510 3.931996 20 C 2.761513 2.230373 2.950713 3.725219 3.517542 21 C 2.840382 2.775129 3.098872 3.355150 3.085574 22 C 3.360722 3.101135 2.773414 2.842655 3.091532 23 C 3.728507 2.949368 2.230189 2.770551 3.525883 6 7 8 9 10 6 H 0.000000 7 H 2.654241 0.000000 8 O 2.820648 4.453808 0.000000 9 O 4.454823 2.819605 4.478824 0.000000 10 C 3.393786 2.727993 5.235731 4.523212 0.000000 11 C 2.725212 3.410609 4.519544 5.238961 1.560056 12 H 3.384389 2.314319 5.624331 4.613732 1.081541 13 H 4.430418 3.700431 6.177806 5.295720 1.085004 14 H 3.702253 4.445915 5.291703 6.174271 2.168766 15 H 2.315001 3.414899 4.607386 5.639644 2.194161 16 H 2.566113 4.409118 2.967174 5.516957 3.530006 17 H 4.036794 4.770583 3.218155 4.602824 3.978689 18 H 4.774138 4.030373 4.626242 3.205624 3.464755 19 H 4.403176 2.561395 5.529916 2.979127 2.216915 20 C 2.465706 3.649356 3.254918 4.768989 2.558198 21 C 3.418567 3.921517 3.408892 4.216041 2.907241 22 C 3.921751 3.414922 4.231258 3.399111 2.504706 23 C 3.642593 2.463123 4.777510 3.256941 1.517603 11 12 13 14 15 11 C 0.000000 12 H 2.193974 0.000000 13 H 2.168278 1.738387 0.000000 14 H 1.085002 2.884020 2.259719 0.000000 15 H 1.081470 2.336001 2.878731 1.739382 0.000000 16 H 2.217543 4.185945 4.199382 2.585722 2.498849 17 H 3.463515 4.883783 4.473328 3.794088 4.258973 18 H 3.977189 4.259797 3.800734 4.461748 4.887179 19 H 3.530807 2.501908 2.581557 4.192923 4.193431 20 C 1.517252 3.311295 3.255657 2.105239 2.151192 21 C 2.503390 3.819249 3.448197 2.946219 3.366887 22 C 2.905836 3.366885 2.953527 3.438331 3.821887 23 C 2.558886 2.152180 2.106441 3.250088 3.317098 16 17 18 19 20 16 H 0.000000 17 H 2.431915 0.000000 18 H 4.215895 2.451085 0.000000 19 H 4.838128 4.215964 2.432405 0.000000 20 C 1.074027 2.121375 3.341931 3.783619 0.000000 21 C 2.114086 1.072175 2.138081 3.350474 1.371038 22 C 3.349960 2.137975 1.072227 2.114510 2.382549 23 C 3.783148 3.341757 2.121555 1.074053 2.720150 21 22 23 21 C 0.000000 22 C 1.395933 0.000000 23 C 2.382831 1.371272 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.451660 1.147278 -0.219805 2 6 0 0.344162 0.685793 -1.087375 3 6 0 0.345078 -0.684953 -1.089008 4 6 0 1.454620 -1.146213 -0.223391 5 8 0 1.996380 0.000033 0.356063 6 1 0 -0.057600 1.327525 -1.837007 7 1 0 -0.052936 -1.326710 -1.840421 8 8 0 1.870075 2.239413 0.009227 9 8 0 1.866400 -2.239408 0.012497 10 6 0 -2.378523 -0.773162 -0.526201 11 6 0 -2.377646 0.786841 -0.513439 12 1 0 -2.340837 -1.152730 -1.538248 13 1 0 -3.309759 -1.125658 -0.095179 14 1 0 -3.304279 1.133895 -0.068317 15 1 0 -2.346132 1.183188 -1.519170 16 1 0 -1.082108 2.417595 0.247954 17 1 0 -0.258815 1.212306 2.193122 18 1 0 -0.269698 -1.238734 2.183158 19 1 0 -1.099565 -2.420450 0.225746 20 6 0 -1.247856 1.359032 0.322160 21 6 0 -0.810321 0.690304 1.436211 22 6 0 -0.815508 -0.705605 1.429809 23 6 0 -1.255851 -1.361072 0.308716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368578 0.8964399 0.6734284 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9628169714 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product1_freeze_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000903 0.000034 0.001390 Ang= -0.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610349165 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001219282 -0.000257841 -0.001246559 2 6 -0.000285770 0.000064222 0.000385656 3 6 0.000313969 -0.000077738 0.000050912 4 6 -0.000673867 -0.000161645 0.000878711 5 8 -0.000050330 0.000135871 -0.000202856 6 1 -0.000073824 -0.000217999 0.000221287 7 1 -0.000263536 0.000351205 0.000004321 8 8 -0.000491306 0.000124189 0.000513512 9 8 0.000283268 -0.000012184 -0.000284332 10 6 -0.000207183 0.000038910 -0.000074083 11 6 0.000015764 0.000005137 0.000006136 12 1 0.000099432 -0.000147523 -0.000067808 13 1 0.000038704 0.000029475 0.000088595 14 1 -0.000035976 -0.000066602 -0.000068858 15 1 -0.000094679 0.000087339 -0.000103111 16 1 -0.000085123 0.000002772 0.000065156 17 1 -0.000173962 0.000025825 0.000133878 18 1 -0.000139271 -0.000022000 0.000026607 19 1 0.000078813 0.000040961 0.000073176 20 6 0.000157837 -0.000019723 -0.000017900 21 6 0.000198277 0.000015327 -0.000132097 22 6 0.000050231 -0.000104782 -0.000180990 23 6 0.000119251 0.000166805 -0.000069354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246559 RMS 0.000298403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346689 RMS 0.000088990 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04782 0.00238 0.00821 0.01232 0.01372 Eigenvalues --- 0.01572 0.01872 0.02269 0.02352 0.02617 Eigenvalues --- 0.02752 0.03131 0.03202 0.03389 0.03685 Eigenvalues --- 0.03766 0.04006 0.04737 0.05106 0.05144 Eigenvalues --- 0.05246 0.05457 0.06058 0.06482 0.06654 Eigenvalues --- 0.07120 0.07704 0.08131 0.08701 0.09427 Eigenvalues --- 0.10110 0.10890 0.11479 0.13988 0.15317 Eigenvalues --- 0.15586 0.17124 0.19780 0.23782 0.24492 Eigenvalues --- 0.25011 0.25021 0.27253 0.32344 0.33310 Eigenvalues --- 0.33365 0.33510 0.35409 0.35411 0.36246 Eigenvalues --- 0.36457 0.36723 0.36729 0.36962 0.36964 Eigenvalues --- 0.37408 0.39386 0.42948 0.45288 0.46122 Eigenvalues --- 0.50224 1.08943 1.08964 Eigenvectors required to have negative eigenvalues: R9 R6 D12 D99 D66 1 0.54216 0.53161 0.13929 0.13585 -0.12923 D10 D88 R4 D33 D78 1 -0.12848 -0.12823 -0.12748 0.12661 0.11960 RFO step: Lambda0=7.246594558D-08 Lambda=-9.11704774D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00991478 RMS(Int)= 0.00009025 Iteration 2 RMS(Cart)= 0.00008661 RMS(Int)= 0.00004570 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79794 -0.00002 0.00000 0.00026 0.00026 2.79821 R2 2.63515 -0.00012 0.00000 -0.00012 -0.00010 2.63505 R3 2.25210 0.00004 0.00000 -0.00020 -0.00020 2.25190 R4 2.59034 -0.00010 0.00000 -0.00160 -0.00163 2.58871 R5 2.01341 -0.00019 0.00000 -0.00070 -0.00066 2.01275 R6 4.21479 0.00005 0.00000 -0.03152 -0.03154 4.18325 R7 2.79854 0.00006 0.00000 -0.00063 -0.00065 2.79789 R8 2.01315 -0.00010 0.00000 -0.00113 -0.00112 2.01202 R9 4.21445 -0.00010 0.00000 0.00807 0.00807 4.22252 R10 2.63422 -0.00001 0.00000 0.00144 0.00145 2.63567 R11 2.25209 0.00005 0.00000 -0.00009 -0.00009 2.25201 R12 4.37472 0.00001 0.00000 -0.05122 -0.05118 4.32354 R13 4.37343 -0.00013 0.00000 -0.05146 -0.05143 4.32200 R14 2.94808 -0.00007 0.00000 0.00046 0.00043 2.94851 R15 2.04382 0.00005 0.00000 0.00077 0.00077 2.04458 R16 2.05036 -0.00001 0.00000 -0.00004 -0.00004 2.05032 R17 2.86785 0.00009 0.00000 0.00040 0.00034 2.86820 R18 2.05036 -0.00002 0.00000 -0.00031 -0.00031 2.05004 R19 2.04368 0.00005 0.00000 0.00020 0.00018 2.04386 R20 2.86719 0.00010 0.00000 0.00124 0.00119 2.86838 R21 2.02962 -0.00002 0.00000 0.00019 0.00019 2.02981 R22 2.02612 0.00002 0.00000 0.00006 0.00006 2.02617 R23 2.02622 -0.00004 0.00000 -0.00010 -0.00010 2.02611 R24 2.02967 -0.00003 0.00000 -0.00016 -0.00016 2.02951 R25 2.59089 -0.00003 0.00000 -0.00016 -0.00014 2.59075 R26 2.63793 0.00002 0.00000 0.00183 0.00186 2.63979 R27 2.59133 -0.00018 0.00000 -0.00217 -0.00215 2.58918 A1 1.85224 -0.00001 0.00000 -0.00063 -0.00078 1.85147 A2 2.29276 -0.00008 0.00000 -0.00073 -0.00096 2.29180 A3 2.13819 0.00008 0.00000 0.00134 0.00110 2.13929 A4 1.88797 -0.00001 0.00000 -0.00024 -0.00025 1.88773 A5 2.10203 -0.00004 0.00000 0.00026 0.00026 2.10229 A6 1.64038 0.00021 0.00000 0.00578 0.00577 1.64615 A7 2.21645 0.00001 0.00000 0.00058 0.00059 2.21704 A8 1.87872 -0.00003 0.00000 0.00507 0.00503 1.88375 A9 1.56448 -0.00007 0.00000 -0.01077 -0.01073 1.55374 A10 1.88733 0.00004 0.00000 0.00161 0.00157 1.88890 A11 2.21806 -0.00010 0.00000 0.00111 0.00093 2.21899 A12 1.87752 0.00002 0.00000 -0.00342 -0.00344 1.87408 A13 2.09968 0.00007 0.00000 0.00628 0.00624 2.10592 A14 1.64794 0.00001 0.00000 0.00046 0.00048 1.64842 A15 1.56203 -0.00005 0.00000 -0.01623 -0.01619 1.54584 A16 1.85255 -0.00009 0.00000 -0.00070 -0.00084 1.85171 A17 2.29198 0.00006 0.00000 0.00115 0.00098 2.29296 A18 2.13853 0.00003 0.00000 0.00005 -0.00013 2.13840 A19 1.93160 0.00006 0.00000 0.00055 0.00064 1.93225 A20 1.81174 0.00017 0.00000 0.02097 0.02103 1.83277 A21 1.80490 0.00017 0.00000 0.01333 0.01326 1.81815 A22 1.93754 0.00002 0.00000 0.00156 0.00161 1.93914 A23 1.89875 0.00001 0.00000 -0.00068 -0.00066 1.89808 A24 1.96326 -0.00003 0.00000 -0.00060 -0.00063 1.96263 A25 1.86253 0.00002 0.00000 -0.00055 -0.00056 1.86198 A26 1.93165 -0.00001 0.00000 -0.00050 -0.00054 1.93111 A27 1.86557 -0.00001 0.00000 0.00073 0.00074 1.86631 A28 1.89941 -0.00003 0.00000 -0.00140 -0.00138 1.89803 A29 1.93787 0.00003 0.00000 0.00014 0.00016 1.93802 A30 1.96279 -0.00002 0.00000 -0.00058 -0.00062 1.96218 A31 1.86417 -0.00002 0.00000 0.00146 0.00147 1.86564 A32 1.86437 0.00004 0.00000 0.00059 0.00060 1.86497 A33 1.93077 0.00001 0.00000 -0.00012 -0.00013 1.93064 A34 1.75484 -0.00006 0.00000 0.00467 0.00463 1.75947 A35 1.75111 -0.00009 0.00000 -0.00682 -0.00688 1.74423 A36 1.64048 0.00000 0.00000 -0.00002 -0.00004 1.64044 A37 1.71498 0.00006 0.00000 -0.00195 -0.00196 1.71303 A38 1.70974 0.00001 0.00000 0.01058 0.01060 1.72034 A39 2.03595 -0.00006 0.00000 -0.00085 -0.00086 2.03509 A40 2.09577 0.00002 0.00000 -0.00298 -0.00302 2.09275 A41 2.08016 0.00001 0.00000 0.00027 0.00026 2.08042 A42 2.09476 0.00005 0.00000 0.00250 0.00251 2.09727 A43 2.08519 0.00002 0.00000 -0.00104 -0.00103 2.08415 A44 2.07468 -0.00005 0.00000 -0.00135 -0.00137 2.07332 A45 2.08529 0.00001 0.00000 -0.00060 -0.00059 2.08471 A46 2.09464 -0.00003 0.00000 0.00098 0.00099 2.09563 A47 2.07480 0.00003 0.00000 0.00023 0.00021 2.07500 A48 1.63965 0.00003 0.00000 -0.00807 -0.00808 1.63157 A49 1.71748 -0.00001 0.00000 0.00054 0.00056 1.71804 A50 1.70819 0.00002 0.00000 -0.00079 -0.00079 1.70740 A51 2.03448 -0.00001 0.00000 0.00029 0.00025 2.03473 A52 2.09689 0.00003 0.00000 0.00280 0.00279 2.09968 A53 2.08048 -0.00004 0.00000 0.00022 0.00023 2.08071 D1 -0.08919 -0.00016 0.00000 -0.01484 -0.01482 -0.10401 D2 -2.84744 -0.00008 0.00000 -0.01639 -0.01638 -2.86382 D3 1.83134 -0.00012 0.00000 -0.00729 -0.00731 1.82403 D4 3.05316 0.00027 0.00000 0.02302 0.02301 3.07617 D5 0.29490 0.00035 0.00000 0.02147 0.02146 0.31637 D6 -1.30950 0.00031 0.00000 0.03056 0.03052 -1.27898 D7 0.15058 0.00006 0.00000 0.00281 0.00281 0.15339 D8 -2.99168 -0.00032 0.00000 -0.03088 -0.03092 -3.02260 D9 -0.00110 0.00020 0.00000 0.02039 0.02040 0.01929 D10 -2.72285 0.00014 0.00000 -0.00409 -0.00408 -2.72693 D11 1.75964 0.00024 0.00000 0.02018 0.02017 1.77981 D12 2.72488 0.00010 0.00000 0.02196 0.02197 2.74685 D13 0.00314 0.00004 0.00000 -0.00252 -0.00251 0.00063 D14 -1.79756 0.00014 0.00000 0.02175 0.02174 -1.77581 D15 -1.75409 -0.00002 0.00000 0.01202 0.01204 -1.74205 D16 1.80735 -0.00007 0.00000 -0.01246 -0.01244 1.79491 D17 0.00665 0.00002 0.00000 0.01181 0.01182 0.01847 D18 -2.29951 -0.00020 0.00000 -0.00050 -0.00054 -2.30005 D19 1.30317 -0.00009 0.00000 -0.00216 -0.00219 1.30098 D20 -0.65171 0.00000 0.00000 -0.00013 -0.00016 -0.65186 D21 -3.06700 -0.00010 0.00000 -0.01392 -0.01395 -3.08095 D22 1.16232 -0.00005 0.00000 -0.01274 -0.01276 1.14956 D23 -0.95279 -0.00008 0.00000 -0.01523 -0.01525 -0.96805 D24 -1.13838 -0.00004 0.00000 -0.01108 -0.01108 -1.14946 D25 3.09094 0.00001 0.00000 -0.00990 -0.00989 3.08105 D26 0.97583 -0.00002 0.00000 -0.01239 -0.01239 0.96344 D27 1.11323 -0.00006 0.00000 -0.01355 -0.01354 1.09968 D28 -0.94063 -0.00001 0.00000 -0.01237 -0.01236 -0.95299 D29 -3.05575 -0.00004 0.00000 -0.01485 -0.01485 -3.07060 D30 0.09104 -0.00018 0.00000 -0.01870 -0.01871 0.07233 D31 -3.06774 0.00016 0.00000 0.01506 0.01504 -3.05270 D32 2.84647 -0.00017 0.00000 0.00244 0.00248 2.84894 D33 -0.31231 0.00017 0.00000 0.03620 0.03623 -0.27609 D34 -1.83092 -0.00021 0.00000 -0.01554 -0.01551 -1.84644 D35 1.29348 0.00013 0.00000 0.01822 0.01824 1.31172 D36 -1.28889 0.00001 0.00000 0.02886 0.02894 -1.25995 D37 2.31798 -0.00004 0.00000 0.00291 0.00293 2.32091 D38 0.66294 -0.00003 0.00000 0.01162 0.01173 0.67467 D39 1.12742 0.00001 0.00000 -0.00719 -0.00712 1.12030 D40 -3.10319 0.00000 0.00000 -0.00844 -0.00840 -3.11159 D41 -0.98752 -0.00003 0.00000 -0.00828 -0.00822 -0.99574 D42 3.05788 0.00006 0.00000 -0.00598 -0.00596 3.05192 D43 -1.17272 0.00005 0.00000 -0.00724 -0.00725 -1.17997 D44 0.94295 0.00002 0.00000 -0.00707 -0.00707 0.93588 D45 -1.12464 0.00013 0.00000 -0.00104 -0.00099 -1.12563 D46 0.92794 0.00012 0.00000 -0.00230 -0.00228 0.92566 D47 3.04361 0.00008 0.00000 -0.00213 -0.00210 3.04152 D48 -0.15125 0.00007 0.00000 0.00928 0.00926 -0.14199 D49 3.00565 -0.00023 0.00000 -0.02081 -0.02078 2.98487 D50 0.32005 -0.00003 0.00000 -0.00792 -0.00793 0.31212 D51 -0.34212 0.00008 0.00000 -0.01836 -0.01842 -0.36054 D52 2.05358 -0.00001 0.00000 0.01838 0.01841 2.07199 D53 0.00654 0.00002 0.00000 0.01736 0.01737 0.02391 D54 -2.16750 0.00000 0.00000 0.01784 0.01788 -2.14962 D55 0.00913 -0.00005 0.00000 0.01856 0.01856 0.02769 D56 -2.03791 -0.00003 0.00000 0.01755 0.01752 -2.02039 D57 2.07124 -0.00004 0.00000 0.01803 0.01803 2.08927 D58 -2.05432 -0.00002 0.00000 0.01847 0.01846 -2.03586 D59 2.18183 0.00000 0.00000 0.01746 0.01741 2.19925 D60 0.00779 -0.00001 0.00000 0.01794 0.01793 0.02572 D61 1.58176 -0.00003 0.00000 0.00462 0.00456 1.58632 D62 -2.63495 0.00000 0.00000 0.00432 0.00431 -2.63065 D63 -0.61129 -0.00001 0.00000 0.00462 0.00459 -0.60670 D64 -1.21077 -0.00001 0.00000 -0.00723 -0.00721 -1.21797 D65 -2.98117 -0.00001 0.00000 -0.00367 -0.00365 -2.98482 D66 0.56016 0.00004 0.00000 -0.01252 -0.01253 0.54763 D67 0.96776 0.00000 0.00000 -0.00601 -0.00598 0.96178 D68 -0.80264 -0.00001 0.00000 -0.00244 -0.00242 -0.80507 D69 2.73868 0.00005 0.00000 -0.01130 -0.01130 2.72738 D70 2.98954 0.00001 0.00000 -0.00651 -0.00650 2.98303 D71 1.21914 0.00000 0.00000 -0.00295 -0.00295 1.21619 D72 -1.52272 0.00006 0.00000 -0.01181 -0.01182 -1.53455 D73 -1.56798 0.00004 0.00000 0.00343 0.00349 -1.56450 D74 2.64677 0.00007 0.00000 0.00416 0.00418 2.65095 D75 0.62406 0.00004 0.00000 0.00269 0.00270 0.62676 D76 1.20099 0.00000 0.00000 -0.00512 -0.00512 1.19587 D77 2.96925 0.00005 0.00000 -0.00748 -0.00750 2.96176 D78 -0.57205 -0.00001 0.00000 -0.01693 -0.01692 -0.58897 D79 -2.99954 -0.00003 0.00000 -0.00679 -0.00678 -3.00632 D80 -1.23128 0.00003 0.00000 -0.00916 -0.00916 -1.24044 D81 1.51061 -0.00004 0.00000 -0.01860 -0.01859 1.49202 D82 -0.97695 -0.00003 0.00000 -0.00478 -0.00476 -0.98171 D83 0.79131 0.00003 0.00000 -0.00715 -0.00714 0.78417 D84 -2.74999 -0.00004 0.00000 -0.01659 -0.01656 -2.76655 D85 1.75452 0.00011 0.00000 0.00297 0.00300 1.75751 D86 -1.13136 0.00002 0.00000 0.00265 0.00267 -1.12869 D87 -2.79491 0.00012 0.00000 0.00870 0.00867 -2.78624 D88 0.60240 0.00003 0.00000 0.00837 0.00835 0.61074 D89 -0.06306 0.00003 0.00000 -0.00127 -0.00127 -0.06434 D90 -2.94894 -0.00006 0.00000 -0.00159 -0.00160 -2.95054 D91 0.00234 -0.00003 0.00000 -0.00003 -0.00003 0.00231 D92 -2.88537 -0.00009 0.00000 -0.00288 -0.00288 -2.88825 D93 2.88965 0.00006 0.00000 0.00082 0.00082 2.89047 D94 0.00193 0.00000 0.00000 -0.00203 -0.00203 -0.00009 D95 -1.75506 -0.00005 0.00000 -0.00824 -0.00826 -1.76332 D96 2.79603 -0.00011 0.00000 0.00110 0.00111 2.79715 D97 0.06461 -0.00006 0.00000 -0.00802 -0.00802 0.05659 D98 1.13126 0.00002 0.00000 -0.00562 -0.00563 1.12564 D99 -0.60083 -0.00004 0.00000 0.00373 0.00375 -0.59708 D100 2.95093 0.00001 0.00000 -0.00539 -0.00538 2.94555 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.046034 0.001800 NO RMS Displacement 0.009909 0.001200 NO Predicted change in Energy=-4.661892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450605 1.154943 -0.235897 2 6 0 0.335386 0.679404 -1.086050 3 6 0 0.347116 -0.690413 -1.078816 4 6 0 1.453047 -1.139410 -0.202780 5 8 0 1.998403 0.016836 0.354866 6 1 0 -0.082027 1.313311 -1.833291 7 1 0 -0.058082 -1.340637 -1.818172 8 8 0 1.849843 2.253510 -0.003958 9 8 0 1.879718 -2.226958 0.032517 10 6 0 -2.374122 -0.776166 -0.534819 11 6 0 -2.373909 0.784047 -0.519695 12 1 0 -2.321476 -1.155966 -1.546545 13 1 0 -3.311734 -1.128886 -0.118098 14 1 0 -3.299330 1.128523 -0.070471 15 1 0 -2.345269 1.182120 -1.524930 16 1 0 -1.071503 2.412607 0.234903 17 1 0 -0.269010 1.213305 2.195652 18 1 0 -0.291560 -1.237139 2.197117 19 1 0 -1.107016 -2.423802 0.236942 20 6 0 -1.240952 1.354858 0.313703 21 6 0 -0.816022 0.691175 1.435533 22 6 0 -0.827770 -0.705695 1.435804 23 6 0 -1.263266 -1.364203 0.315993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480747 0.000000 3 C 2.309446 1.369887 0.000000 4 C 2.294593 2.310285 1.480581 0.000000 5 O 1.394407 2.298012 2.298346 1.394735 0.000000 6 H 2.219393 1.065101 2.183646 3.321274 3.285889 7 H 3.317777 2.184350 1.064717 2.221147 3.285415 8 O 1.191653 2.437686 3.475658 3.421825 2.270140 9 O 3.419567 3.476074 2.438216 1.191710 2.269935 10 C 4.295005 3.124735 2.776404 3.858681 4.532037 11 C 3.852923 2.769836 3.144937 4.294848 4.524443 12 H 4.613750 3.261832 2.748979 4.006620 4.863350 13 H 5.282957 4.184296 3.808204 4.765546 5.452883 14 H 4.752889 3.800562 4.197840 5.267458 5.429801 15 H 4.008866 2.762472 3.309733 4.643790 4.874321 16 H 2.857342 2.593886 3.656100 4.379696 3.895951 17 H 2.978744 3.379337 3.837434 3.775344 3.156136 18 H 3.831026 3.852971 3.382093 2.968621 3.195352 19 H 4.424073 3.668886 2.617318 2.897748 3.951487 20 C 2.754362 2.213682 2.940103 3.707527 3.505056 21 C 2.854183 2.772050 3.095742 3.344216 3.089265 22 C 3.383423 3.103414 2.775590 2.841688 3.110905 23 C 3.743765 2.949194 2.234460 2.774530 3.542212 6 7 8 9 10 6 H 0.000000 7 H 2.654099 0.000000 8 O 2.821800 4.455272 0.000000 9 O 4.456813 2.822354 4.480716 0.000000 10 C 3.362386 2.707335 5.225192 4.530101 0.000000 11 C 2.694138 3.400498 4.501710 5.240652 1.560286 12 H 3.345845 2.287102 5.603927 4.614162 1.081947 13 H 4.397411 3.677138 6.172157 5.308448 1.084982 14 H 3.673244 4.433611 5.271054 6.171904 2.167826 15 H 2.287917 3.417824 4.589140 5.647828 2.194546 16 H 2.542624 4.396473 2.935410 5.502384 3.529526 17 H 4.034519 4.762131 3.226430 4.596911 3.980573 18 H 4.774190 4.023402 4.649191 3.221752 3.465982 19 H 4.393459 2.548922 5.538800 3.000187 2.217178 20 C 2.440167 3.634524 3.234424 4.758892 2.558383 21 C 3.407493 3.910157 3.408792 4.213189 2.909132 22 C 3.914012 3.403517 4.242572 3.407924 2.505898 23 C 3.630954 2.451058 4.783479 3.271552 1.517784 11 12 13 14 15 11 C 0.000000 12 H 2.195636 0.000000 13 H 2.167973 1.738334 0.000000 14 H 1.084836 2.890309 2.257946 0.000000 15 H 1.081564 2.338306 2.872973 1.740275 0.000000 16 H 2.217631 4.179796 4.205403 2.589466 2.496716 17 H 3.462366 4.881608 4.483021 3.784884 4.260817 18 H 3.975228 4.259360 3.807019 4.448032 4.891234 19 H 3.530979 2.502628 2.581403 4.185661 4.200016 20 C 1.517883 3.306401 3.262449 2.106119 2.151726 21 C 2.501710 3.817212 3.457596 2.937029 3.368080 22 C 2.904109 3.365754 2.960368 3.426635 3.825257 23 C 2.558687 2.152259 2.107138 3.241696 3.323174 16 17 18 19 20 16 H 0.000000 17 H 2.434514 0.000000 18 H 4.216544 2.450548 0.000000 19 H 4.836539 4.215133 2.432164 0.000000 20 C 1.074129 2.122839 3.341713 3.781812 0.000000 21 C 2.114264 1.072205 2.138566 3.350280 1.370965 22 C 3.350428 2.138257 1.072172 2.113561 2.382374 23 C 3.782544 3.341438 2.121080 1.073971 2.719154 21 22 23 21 C 0.000000 22 C 1.396919 0.000000 23 C 2.382850 1.370133 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.458708 1.146502 -0.227834 2 6 0 0.339528 0.685499 -1.080783 3 6 0 0.343606 -0.684368 -1.086905 4 6 0 1.448368 -1.148042 -0.217062 5 8 0 2.001048 -0.000345 0.350939 6 1 0 -0.075493 1.328977 -1.821144 7 1 0 -0.066369 -1.325085 -1.831905 8 8 0 1.864444 2.240513 0.014149 9 8 0 1.869314 -2.240194 0.006949 10 6 0 -2.377220 -0.760238 -0.539397 11 6 0 -2.368258 0.799728 -0.509082 12 1 0 -2.328270 -1.130447 -1.554856 13 1 0 -3.316143 -1.111767 -0.124623 14 1 0 -3.291039 1.144967 -0.055038 15 1 0 -2.338952 1.207413 -1.510438 16 1 0 -1.055593 2.413566 0.259243 17 1 0 -0.256776 1.190756 2.206930 18 1 0 -0.293030 -1.259423 2.184571 19 1 0 -1.118153 -2.422359 0.214248 20 6 0 -1.230833 1.356062 0.328012 21 6 0 -0.807880 0.679117 1.442642 22 6 0 -0.827440 -0.717601 1.429331 23 6 0 -1.268351 -1.362725 0.303864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362866 0.8972519 0.6738299 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.1260023462 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product1_freeze_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002038 0.000224 0.001030 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610228128 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002410232 -0.000132788 0.003508222 2 6 0.000650485 0.000717332 -0.000639586 3 6 -0.001648446 -0.001209702 0.001784596 4 6 0.002944521 0.000740820 -0.004020495 5 8 -0.000011693 0.000029918 -0.000152571 6 1 0.000821885 -0.000399415 -0.000701464 7 1 0.000526453 -0.000008533 -0.000374740 8 8 0.001147506 -0.000065449 -0.001147575 9 8 -0.001091115 -0.000167258 0.001390048 10 6 -0.000423722 -0.000115655 0.000033534 11 6 0.000015156 -0.000273572 0.000148307 12 1 0.000002075 0.000033557 0.000209985 13 1 0.000005644 0.000012112 0.000115043 14 1 -0.000004211 0.000128443 -0.000108196 15 1 -0.000256333 0.000019642 -0.000047677 16 1 -0.000087606 -0.000042051 0.000185180 17 1 -0.000059820 0.000128051 -0.000127186 18 1 -0.000065659 -0.000131486 0.000005463 19 1 -0.000107621 -0.000072031 0.000116815 20 6 -0.000722534 0.000511342 -0.000036188 21 6 0.000494236 -0.001264690 0.000436749 22 6 0.000097548 0.001617816 0.000669313 23 6 0.000183485 -0.000056403 -0.001247579 ------------------------------------------------------------------- Cartesian Forces: Max 0.004020495 RMS 0.000991658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017776 RMS 0.000263282 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04783 0.00024 0.01029 0.01224 0.01380 Eigenvalues --- 0.01569 0.02099 0.02263 0.02352 0.02612 Eigenvalues --- 0.02796 0.03165 0.03192 0.03465 0.03713 Eigenvalues --- 0.03765 0.04435 0.04771 0.05113 0.05158 Eigenvalues --- 0.05244 0.05455 0.06043 0.06483 0.06646 Eigenvalues --- 0.07163 0.07731 0.08079 0.08739 0.09431 Eigenvalues --- 0.10095 0.10877 0.11500 0.13994 0.15323 Eigenvalues --- 0.15596 0.17096 0.19800 0.23764 0.24470 Eigenvalues --- 0.24999 0.25014 0.27229 0.32356 0.33280 Eigenvalues --- 0.33353 0.33488 0.35409 0.35411 0.36169 Eigenvalues --- 0.36424 0.36723 0.36729 0.36962 0.36964 Eigenvalues --- 0.37402 0.39413 0.42953 0.45294 0.46117 Eigenvalues --- 0.50310 1.08943 1.08965 Eigenvectors required to have negative eigenvalues: R9 R6 D10 D99 D66 1 -0.54087 -0.53222 0.13739 -0.13674 0.13157 D88 D12 R4 D5 D96 1 0.12974 -0.12950 0.12453 0.12154 -0.12143 RFO step: Lambda0=1.838164223D-06 Lambda=-2.69788147D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01201998 RMS(Int)= 0.00012077 Iteration 2 RMS(Cart)= 0.00011611 RMS(Int)= 0.00004956 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79821 0.00030 0.00000 -0.00033 -0.00034 2.79787 R2 2.63505 -0.00032 0.00000 -0.00018 -0.00017 2.63488 R3 2.25190 0.00010 0.00000 0.00022 0.00022 2.25212 R4 2.58871 0.00043 0.00000 0.00101 0.00096 2.58967 R5 2.01275 0.00002 0.00000 0.00029 0.00034 2.01309 R6 4.18325 0.00037 0.00000 0.03683 0.03680 4.22006 R7 2.79789 -0.00028 0.00000 0.00084 0.00083 2.79873 R8 2.01202 0.00005 0.00000 0.00122 0.00121 2.01324 R9 4.22252 -0.00007 0.00000 -0.00124 -0.00124 4.22128 R10 2.63567 -0.00005 0.00000 -0.00150 -0.00149 2.63417 R11 2.25201 0.00004 0.00000 0.00013 0.00013 2.25213 R12 4.32354 0.00039 0.00000 0.05750 0.05753 4.38107 R13 4.32200 0.00022 0.00000 0.06491 0.06497 4.38696 R14 2.94851 -0.00001 0.00000 -0.00031 -0.00033 2.94818 R15 2.04458 -0.00012 0.00000 -0.00097 -0.00097 2.04361 R16 2.05032 0.00004 0.00000 0.00001 0.00001 2.05033 R17 2.86820 -0.00017 0.00000 -0.00068 -0.00080 2.86740 R18 2.05004 0.00000 0.00000 0.00027 0.00027 2.05032 R19 2.04386 0.00016 0.00000 -0.00011 -0.00014 2.04372 R20 2.86838 0.00012 0.00000 -0.00046 -0.00049 2.86789 R21 2.02981 -0.00007 0.00000 -0.00025 -0.00025 2.02956 R22 2.02617 -0.00006 0.00000 0.00002 0.00002 2.02620 R23 2.02611 0.00004 0.00000 0.00000 0.00000 2.02611 R24 2.02951 0.00005 0.00000 0.00008 0.00008 2.02959 R25 2.59075 0.00042 0.00000 -0.00033 -0.00030 2.59045 R26 2.63979 -0.00091 0.00000 -0.00154 -0.00149 2.63830 R27 2.58918 0.00091 0.00000 0.00144 0.00146 2.59063 A1 1.85147 -0.00002 0.00000 0.00081 0.00073 1.85220 A2 2.29180 0.00018 0.00000 0.00066 0.00059 2.29238 A3 2.13929 -0.00012 0.00000 -0.00071 -0.00079 2.13850 A4 1.88773 -0.00005 0.00000 0.00030 0.00030 1.88802 A5 2.10229 0.00026 0.00000 -0.00140 -0.00141 2.10088 A6 1.64615 -0.00018 0.00000 -0.00232 -0.00232 1.64383 A7 2.21704 -0.00021 0.00000 -0.00090 -0.00089 2.21615 A8 1.88375 0.00003 0.00000 -0.00557 -0.00564 1.87811 A9 1.55374 0.00015 0.00000 0.01133 0.01138 1.56513 A10 1.88890 -0.00019 0.00000 -0.00129 -0.00134 1.88756 A11 2.21899 0.00012 0.00000 -0.00272 -0.00297 2.21602 A12 1.87408 -0.00018 0.00000 0.00355 0.00353 1.87761 A13 2.10592 -0.00009 0.00000 -0.00499 -0.00499 2.10093 A14 1.64842 0.00055 0.00000 -0.00302 -0.00302 1.64540 A15 1.54584 0.00008 0.00000 0.01960 0.01965 1.56549 A16 1.85171 0.00021 0.00000 0.00074 0.00068 1.85239 A17 2.29296 -0.00006 0.00000 -0.00077 -0.00084 2.29212 A18 2.13840 -0.00014 0.00000 0.00033 0.00026 2.13866 A19 1.93225 0.00006 0.00000 -0.00041 -0.00038 1.93186 A20 1.83277 -0.00007 0.00000 -0.02390 -0.02384 1.80893 A21 1.81815 -0.00015 0.00000 -0.01366 -0.01384 1.80431 A22 1.93914 0.00013 0.00000 -0.00045 -0.00034 1.93880 A23 1.89808 -0.00005 0.00000 0.00015 0.00017 1.89825 A24 1.96263 -0.00004 0.00000 0.00069 0.00063 1.96326 A25 1.86198 0.00004 0.00000 0.00126 0.00125 1.86323 A26 1.93111 -0.00016 0.00000 -0.00010 -0.00021 1.93090 A27 1.86631 0.00007 0.00000 -0.00154 -0.00151 1.86480 A28 1.89803 0.00004 0.00000 0.00077 0.00079 1.89882 A29 1.93802 -0.00007 0.00000 -0.00004 -0.00001 1.93802 A30 1.96218 0.00002 0.00000 0.00096 0.00087 1.96305 A31 1.86564 0.00001 0.00000 -0.00241 -0.00241 1.86323 A32 1.86497 -0.00007 0.00000 -0.00045 -0.00041 1.86456 A33 1.93064 0.00007 0.00000 0.00097 0.00097 1.93161 A34 1.75947 0.00017 0.00000 -0.00554 -0.00564 1.75383 A35 1.74423 0.00000 0.00000 0.00821 0.00812 1.75235 A36 1.64044 -0.00005 0.00000 -0.00009 -0.00014 1.64030 A37 1.71303 0.00006 0.00000 0.00297 0.00297 1.71600 A38 1.72034 -0.00005 0.00000 -0.01139 -0.01135 1.70899 A39 2.03509 0.00007 0.00000 0.00059 0.00061 2.03570 A40 2.09275 0.00004 0.00000 0.00343 0.00338 2.09613 A41 2.08042 -0.00009 0.00000 -0.00040 -0.00040 2.08002 A42 2.09727 -0.00016 0.00000 -0.00254 -0.00253 2.09474 A43 2.08415 0.00019 0.00000 0.00154 0.00155 2.08570 A44 2.07332 -0.00001 0.00000 0.00151 0.00148 2.07480 A45 2.08471 0.00009 0.00000 0.00095 0.00097 2.08568 A46 2.09563 -0.00018 0.00000 -0.00104 -0.00102 2.09461 A47 2.07500 0.00010 0.00000 0.00017 0.00013 2.07513 A48 1.63157 0.00017 0.00000 0.00904 0.00900 1.64057 A49 1.71804 -0.00006 0.00000 -0.00032 -0.00029 1.71775 A50 1.70740 0.00004 0.00000 0.00010 0.00011 1.70751 A51 2.03473 -0.00003 0.00000 0.00048 0.00042 2.03515 A52 2.09968 -0.00008 0.00000 -0.00310 -0.00309 2.09659 A53 2.08071 0.00006 0.00000 -0.00080 -0.00078 2.07993 D1 -0.10401 0.00059 0.00000 0.01337 0.01338 -0.09063 D2 -2.86382 0.00063 0.00000 0.01828 0.01827 -2.84555 D3 1.82403 0.00054 0.00000 0.00659 0.00652 1.83055 D4 3.07617 -0.00064 0.00000 -0.00964 -0.00962 3.06655 D5 0.31637 -0.00060 0.00000 -0.00473 -0.00473 0.31163 D6 -1.27898 -0.00069 0.00000 -0.01642 -0.01648 -1.29545 D7 0.15339 -0.00020 0.00000 -0.00388 -0.00389 0.14950 D8 -3.02260 0.00090 0.00000 0.01667 0.01663 -3.00597 D9 0.01929 -0.00073 0.00000 -0.01716 -0.01715 0.00214 D10 -2.72693 -0.00024 0.00000 0.00835 0.00832 -2.71861 D11 1.77981 -0.00026 0.00000 -0.01964 -0.01965 1.76016 D12 2.74685 -0.00064 0.00000 -0.02260 -0.02257 2.72428 D13 0.00063 -0.00015 0.00000 0.00292 0.00290 0.00353 D14 -1.77581 -0.00017 0.00000 -0.02508 -0.02507 -1.80089 D15 -1.74205 -0.00051 0.00000 -0.01247 -0.01244 -1.75449 D16 1.79491 -0.00003 0.00000 0.01305 0.01303 1.80794 D17 0.01847 -0.00004 0.00000 -0.01494 -0.01494 0.00353 D18 -2.30005 0.00019 0.00000 -0.00551 -0.00554 -2.30558 D19 1.30098 0.00017 0.00000 0.00015 0.00010 1.30108 D20 -0.65186 0.00007 0.00000 -0.00158 -0.00158 -0.65345 D21 -3.08095 0.00020 0.00000 0.01548 0.01550 -3.06545 D22 1.14956 0.00014 0.00000 0.01444 0.01445 1.16400 D23 -0.96805 0.00023 0.00000 0.01702 0.01702 -0.95103 D24 -1.14946 0.00009 0.00000 0.01381 0.01383 -1.13563 D25 3.08105 0.00002 0.00000 0.01277 0.01278 3.09382 D26 0.96344 0.00011 0.00000 0.01535 0.01535 0.97879 D27 1.09968 -0.00007 0.00000 0.01606 0.01608 1.11576 D28 -0.95299 -0.00013 0.00000 0.01502 0.01502 -0.93797 D29 -3.07060 -0.00004 0.00000 0.01760 0.01760 -3.05301 D30 0.07233 0.00060 0.00000 0.01482 0.01481 0.08714 D31 -3.05270 -0.00063 0.00000 -0.00655 -0.00656 -3.05926 D32 2.84894 0.00021 0.00000 -0.00820 -0.00820 2.84074 D33 -0.27609 -0.00102 0.00000 -0.02957 -0.02957 -0.30566 D34 -1.84644 0.00062 0.00000 0.01242 0.01244 -1.83400 D35 1.31172 -0.00061 0.00000 -0.00895 -0.00893 1.30279 D36 -1.25995 -0.00002 0.00000 -0.03786 -0.03768 -1.29763 D37 2.32091 0.00053 0.00000 -0.01032 -0.01022 2.31069 D38 0.67467 -0.00015 0.00000 -0.01832 -0.01816 0.65651 D39 1.12030 0.00010 0.00000 0.00935 0.00946 1.12975 D40 -3.11159 0.00009 0.00000 0.01160 0.01166 -3.09994 D41 -0.99574 0.00015 0.00000 0.01072 0.01080 -0.98494 D42 3.05192 0.00006 0.00000 0.00759 0.00764 3.05956 D43 -1.17997 0.00005 0.00000 0.00984 0.00983 -1.17014 D44 0.93588 0.00011 0.00000 0.00895 0.00897 0.94486 D45 -1.12563 -0.00001 0.00000 0.00402 0.00411 -1.12152 D46 0.92566 -0.00002 0.00000 0.00627 0.00631 0.93197 D47 3.04152 0.00003 0.00000 0.00538 0.00545 3.04697 D48 -0.14199 -0.00025 0.00000 -0.00626 -0.00625 -0.14824 D49 2.98487 0.00084 0.00000 0.01275 0.01276 2.99763 D50 0.31212 -0.00009 0.00000 0.01284 0.01282 0.32494 D51 -0.36054 0.00012 0.00000 0.02944 0.02932 -0.33122 D52 2.07199 0.00003 0.00000 -0.02385 -0.02378 2.04821 D53 0.02391 0.00004 0.00000 -0.02135 -0.02132 0.00259 D54 -2.14962 -0.00002 0.00000 -0.02332 -0.02324 -2.17286 D55 0.02769 -0.00006 0.00000 -0.02521 -0.02521 0.00248 D56 -2.02039 -0.00006 0.00000 -0.02271 -0.02275 -2.04314 D57 2.08927 -0.00011 0.00000 -0.02468 -0.02467 2.06460 D58 -2.03586 -0.00010 0.00000 -0.02381 -0.02383 -2.05969 D59 2.19925 -0.00009 0.00000 -0.02131 -0.02137 2.17787 D60 0.02572 -0.00015 0.00000 -0.02329 -0.02330 0.00242 D61 1.58632 -0.00002 0.00000 -0.01085 -0.01094 1.57538 D62 -2.63065 0.00002 0.00000 -0.01017 -0.01017 -2.64082 D63 -0.60670 0.00004 0.00000 -0.01134 -0.01136 -0.61805 D64 -1.21797 -0.00009 0.00000 0.01078 0.01081 -1.20716 D65 -2.98482 -0.00010 0.00000 0.00634 0.00636 -2.97846 D66 0.54763 0.00005 0.00000 0.01584 0.01584 0.56347 D67 0.96178 -0.00006 0.00000 0.01061 0.01068 0.97246 D68 -0.80507 -0.00007 0.00000 0.00618 0.00622 -0.79884 D69 2.72738 0.00008 0.00000 0.01568 0.01570 2.74309 D70 2.98303 -0.00005 0.00000 0.01118 0.01121 2.99424 D71 1.21619 -0.00006 0.00000 0.00675 0.00675 1.22294 D72 -1.53455 0.00008 0.00000 0.01625 0.01623 -1.51831 D73 -1.56450 0.00002 0.00000 -0.00747 -0.00738 -1.57188 D74 2.65095 0.00001 0.00000 -0.00692 -0.00688 2.64407 D75 0.62676 0.00004 0.00000 -0.00552 -0.00553 0.62123 D76 1.19587 0.00003 0.00000 0.00891 0.00892 1.20479 D77 2.96176 0.00008 0.00000 0.01233 0.01232 2.97407 D78 -0.58897 0.00010 0.00000 0.02162 0.02164 -0.56732 D79 -3.00632 0.00004 0.00000 0.01012 0.01013 -2.99619 D80 -1.24044 0.00009 0.00000 0.01354 0.01353 -1.22691 D81 1.49202 0.00011 0.00000 0.02283 0.02285 1.51488 D82 -0.98171 0.00005 0.00000 0.00750 0.00754 -0.97417 D83 0.78417 0.00010 0.00000 0.01092 0.01094 0.79510 D84 -2.76655 0.00013 0.00000 0.02021 0.02026 -2.74629 D85 1.75751 0.00006 0.00000 -0.00076 -0.00073 1.75678 D86 -1.12869 -0.00002 0.00000 -0.00321 -0.00318 -1.13187 D87 -2.78624 -0.00002 0.00000 -0.00694 -0.00699 -2.79323 D88 0.61074 -0.00009 0.00000 -0.00940 -0.00944 0.60130 D89 -0.06434 0.00004 0.00000 0.00285 0.00284 -0.06150 D90 -2.95054 -0.00003 0.00000 0.00039 0.00039 -2.95015 D91 0.00231 0.00005 0.00000 -0.00119 -0.00120 0.00111 D92 -2.88825 0.00003 0.00000 -0.00139 -0.00140 -2.88966 D93 2.89047 0.00007 0.00000 0.00064 0.00063 2.89110 D94 -0.00009 0.00005 0.00000 0.00044 0.00043 0.00033 D95 -1.76332 0.00007 0.00000 0.00609 0.00606 -1.75726 D96 2.79715 -0.00013 0.00000 -0.00394 -0.00392 2.79323 D97 0.05659 0.00004 0.00000 0.00555 0.00556 0.06215 D98 1.12564 0.00014 0.00000 0.00659 0.00656 1.13219 D99 -0.59708 -0.00007 0.00000 -0.00344 -0.00342 -0.60050 D100 2.94555 0.00010 0.00000 0.00604 0.00606 2.95161 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.055754 0.001800 NO RMS Displacement 0.012028 0.001200 NO Predicted change in Energy=-1.381332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452072 1.148497 -0.219394 2 6 0 0.345922 0.683898 -1.086955 3 6 0 0.347725 -0.686496 -1.084895 4 6 0 1.453735 -1.145060 -0.213179 5 8 0 1.995591 0.003451 0.361621 6 1 0 -0.052523 1.322988 -1.840365 7 1 0 -0.046447 -1.328830 -1.837906 8 8 0 1.861559 2.242656 0.016080 9 8 0 1.869925 -2.236854 0.021570 10 6 0 -2.380371 -0.779865 -0.524850 11 6 0 -2.380509 0.780244 -0.522876 12 1 0 -2.342251 -1.167639 -1.533647 13 1 0 -3.311054 -1.129466 -0.090332 14 1 0 -3.309985 1.129159 -0.085252 15 1 0 -2.345059 1.169802 -1.531147 16 1 0 -1.093444 2.418286 0.237673 17 1 0 -0.274149 1.223903 2.190732 18 1 0 -0.277261 -1.228218 2.190488 19 1 0 -1.098471 -2.420511 0.237100 20 6 0 -1.255579 1.359427 0.315131 21 6 0 -0.819706 0.696642 1.433095 22 6 0 -0.820990 -0.699487 1.432623 23 6 0 -1.257659 -1.361163 0.314195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480569 0.000000 3 C 2.309952 1.370397 0.000000 4 C 2.293567 2.309940 1.481023 0.000000 5 O 1.394318 2.298431 2.298673 1.393945 0.000000 6 H 2.218514 1.065279 2.183794 3.317801 3.284005 7 H 3.316971 2.183794 1.065359 2.219021 3.283719 8 O 1.191768 2.437943 3.476172 3.419869 2.269671 9 O 3.419542 3.475947 2.438231 1.191778 2.269448 10 C 4.301105 3.145034 2.786552 3.864049 4.533040 11 C 3.862175 2.785839 3.148087 4.301643 4.531666 12 H 4.635584 3.294541 2.769268 4.019161 4.876512 13 H 5.281396 4.201788 3.817334 4.766397 5.445020 14 H 4.763986 3.816717 4.204133 5.280290 5.442063 15 H 4.017382 2.770341 3.300919 4.639662 4.876904 16 H 2.881133 2.614291 3.669581 4.403274 3.922872 17 H 2.965507 3.379250 3.842666 3.791617 3.160201 18 H 3.800907 3.845280 3.378196 2.963254 3.166641 19 H 4.410383 3.671070 2.616479 2.888474 3.932469 20 C 2.767956 2.233157 2.952364 3.727190 3.522916 21 C 2.845324 2.776599 3.101006 3.357174 3.091030 22 C 3.363186 3.102211 2.775601 2.842811 3.094236 23 C 3.731723 2.952452 2.233806 2.770646 3.528180 6 7 8 9 10 6 H 0.000000 7 H 2.651826 0.000000 8 O 2.820618 4.453455 0.000000 9 O 4.453659 2.820397 4.479522 0.000000 10 C 3.401682 2.733621 5.236622 4.526191 0.000000 11 C 2.729444 3.409596 4.519321 5.240753 1.560110 12 H 3.397080 2.321481 5.630612 4.615663 1.081431 13 H 4.437923 3.708291 6.175634 5.299186 1.084987 14 H 3.705273 4.445693 5.291032 6.178424 2.168363 15 H 2.318362 3.408942 4.608748 5.637582 2.194330 16 H 2.569326 4.409661 2.968499 5.522552 3.530693 17 H 4.038400 4.774748 3.213754 4.612934 3.978145 18 H 4.775660 4.036255 4.620559 3.214337 3.463691 19 H 4.407227 2.569859 5.527726 2.981872 2.217105 20 C 2.468771 3.650246 3.253624 4.773697 2.558768 21 C 3.420002 3.924272 3.404008 4.222785 2.906767 22 C 3.923442 3.419409 4.225975 3.405230 2.503963 23 C 3.646800 2.469742 4.775553 3.261019 1.517362 11 12 13 14 15 11 C 0.000000 12 H 2.194851 0.000000 13 H 2.167948 1.738733 0.000000 14 H 1.084980 2.882644 2.258630 0.000000 15 H 1.081491 2.337444 2.880231 1.738778 0.000000 16 H 2.217691 4.189982 4.196656 2.584412 2.500796 17 H 3.463705 4.885439 4.468153 3.795442 4.259575 18 H 3.977426 4.258760 3.796814 4.464710 4.886395 19 H 3.530725 2.500444 2.582544 4.194623 4.191781 20 C 1.517622 3.314347 3.253301 2.105687 2.152131 21 C 2.503781 3.820372 3.444171 2.948549 3.367093 22 C 2.906146 3.366328 2.950372 3.441364 3.821121 23 C 2.558731 2.151351 2.105649 3.251662 3.315647 16 17 18 19 20 16 H 0.000000 17 H 2.431508 0.000000 18 H 4.216234 2.452123 0.000000 19 H 4.838799 4.216389 2.431393 0.000000 20 C 1.073997 2.121191 3.342151 3.784006 0.000000 21 C 2.113770 1.072218 2.138452 3.350336 1.370807 22 C 3.350022 2.138502 1.072174 2.113811 2.382600 23 C 3.783789 3.342342 2.121162 1.074012 2.720591 21 22 23 21 C 0.000000 22 C 1.396129 0.000000 23 C 2.382919 1.370904 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.454641 1.147548 -0.222869 2 6 0 0.346406 0.684768 -1.088742 3 6 0 0.347458 -0.685628 -1.088600 4 6 0 1.455052 -1.146017 -0.219862 5 8 0 1.998753 0.001392 0.355396 6 1 0 -0.053276 1.325128 -1.840415 7 1 0 -0.048655 -1.326693 -1.841674 8 8 0 1.865226 2.241152 0.013267 9 8 0 1.871136 -2.238366 0.012482 10 6 0 -2.379501 -0.778285 -0.522927 11 6 0 -2.378775 0.781819 -0.518774 12 1 0 -2.343724 -1.164670 -1.532343 13 1 0 -3.309457 -1.127983 -0.086934 14 1 0 -3.307134 1.130631 -0.078702 15 1 0 -2.345239 1.172767 -1.526573 16 1 0 -1.089205 2.418091 0.241344 17 1 0 -0.266449 1.220530 2.190998 18 1 0 -0.270912 -1.231586 2.187336 19 1 0 -1.096900 -2.420697 0.234023 20 6 0 -1.251760 1.359213 0.317665 21 6 0 -0.813894 0.694627 1.433779 22 6 0 -0.815948 -0.701498 1.431360 23 6 0 -1.255341 -1.361371 0.312933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365373 0.8953599 0.6727956 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7129622845 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product1_freeze_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002883 0.000082 -0.001608 Ang= 0.38 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610354449 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455430 0.000060042 0.000833657 2 6 0.000326403 -0.000204196 -0.000241530 3 6 0.000187127 0.000125586 0.000084157 4 6 0.000462879 -0.000036773 -0.000708166 5 8 0.000052272 0.000098077 -0.000100199 6 1 -0.000352913 -0.000148724 0.000180488 7 1 -0.000467283 0.000105335 0.000337915 8 8 0.000226426 -0.000057471 -0.000242505 9 8 -0.000234522 0.000009866 0.000276871 10 6 -0.000006876 0.000043021 -0.000047704 11 6 0.000116360 -0.000019099 -0.000093825 12 1 0.000008654 -0.000024064 -0.000189859 13 1 0.000012716 -0.000036864 0.000010482 14 1 -0.000000471 -0.000025798 0.000012681 15 1 0.000056457 0.000098329 -0.000104713 16 1 -0.000013988 0.000004667 -0.000001941 17 1 -0.000042481 -0.000037957 0.000009052 18 1 -0.000002576 0.000007528 0.000030936 19 1 0.000057563 0.000006295 -0.000030284 20 6 -0.000050698 -0.000021999 0.000087419 21 6 0.000072091 0.000265457 -0.000203971 22 6 -0.000022508 -0.000277103 -0.000167089 23 6 0.000070798 0.000065847 0.000268128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833657 RMS 0.000211656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197824 RMS 0.000066988 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04636 0.00139 0.00956 0.01282 0.01374 Eigenvalues --- 0.01582 0.02178 0.02255 0.02351 0.02554 Eigenvalues --- 0.02837 0.03143 0.03220 0.03512 0.03702 Eigenvalues --- 0.03723 0.04716 0.04975 0.05128 0.05182 Eigenvalues --- 0.05249 0.05476 0.06030 0.06489 0.06656 Eigenvalues --- 0.07115 0.07700 0.08044 0.08688 0.09446 Eigenvalues --- 0.10095 0.10888 0.11475 0.13996 0.15331 Eigenvalues --- 0.15585 0.17132 0.19766 0.23792 0.24512 Eigenvalues --- 0.25016 0.25023 0.27258 0.32361 0.33321 Eigenvalues --- 0.33370 0.33501 0.35409 0.35411 0.36259 Eigenvalues --- 0.36464 0.36723 0.36729 0.36962 0.36964 Eigenvalues --- 0.37375 0.39389 0.42959 0.45295 0.46128 Eigenvalues --- 0.50129 1.08944 1.08965 Eigenvectors required to have negative eigenvalues: R9 R6 D99 D12 D88 1 -0.53600 -0.53425 -0.13488 -0.13418 0.13063 D10 D66 R4 D96 D87 1 0.12992 0.12880 0.12827 -0.12361 0.12167 RFO step: Lambda0=1.252314817D-07 Lambda=-1.97689865D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205412 RMS(Int)= 0.00000522 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79787 0.00015 0.00000 0.00043 0.00043 2.79830 R2 2.63488 -0.00012 0.00000 -0.00014 -0.00014 2.63474 R3 2.25212 -0.00002 0.00000 -0.00003 -0.00003 2.25209 R4 2.58967 -0.00017 0.00000 -0.00031 -0.00031 2.58936 R5 2.01309 -0.00006 0.00000 -0.00020 -0.00019 2.01289 R6 4.22006 -0.00007 0.00000 -0.00695 -0.00695 4.21310 R7 2.79873 -0.00005 0.00000 -0.00040 -0.00040 2.79833 R8 2.01324 -0.00010 0.00000 -0.00025 -0.00025 2.01298 R9 4.22128 -0.00006 0.00000 -0.00121 -0.00121 4.22007 R10 2.63417 0.00004 0.00000 0.00038 0.00038 2.63456 R11 2.25213 -0.00004 0.00000 -0.00003 -0.00003 2.25210 R12 4.38107 -0.00013 0.00000 -0.01596 -0.01596 4.36511 R13 4.38696 -0.00014 0.00000 -0.01895 -0.01895 4.36802 R14 2.94818 -0.00001 0.00000 0.00001 0.00001 2.94819 R15 2.04361 0.00008 0.00000 0.00025 0.00024 2.04385 R16 2.05033 0.00001 0.00000 0.00002 0.00002 2.05035 R17 2.86740 0.00013 0.00000 0.00049 0.00048 2.86788 R18 2.05032 0.00000 0.00000 -0.00005 -0.00005 2.05027 R19 2.04372 0.00006 0.00000 0.00027 0.00027 2.04399 R20 2.86789 0.00003 0.00000 0.00010 0.00010 2.86799 R21 2.02956 0.00000 0.00000 0.00002 0.00002 2.02958 R22 2.02620 -0.00003 0.00000 -0.00008 -0.00008 2.02612 R23 2.02611 0.00002 0.00000 0.00002 0.00002 2.02614 R24 2.02959 0.00000 0.00000 0.00000 0.00000 2.02959 R25 2.59045 -0.00014 0.00000 -0.00003 -0.00003 2.59042 R26 2.63830 0.00017 0.00000 0.00009 0.00009 2.63839 R27 2.59063 -0.00020 0.00000 -0.00031 -0.00031 2.59032 A1 1.85220 -0.00003 0.00000 -0.00021 -0.00022 1.85199 A2 2.29238 0.00005 0.00000 0.00016 0.00016 2.29255 A3 2.13850 -0.00002 0.00000 0.00011 0.00011 2.13860 A4 1.88802 0.00001 0.00000 0.00007 0.00007 1.88810 A5 2.10088 0.00006 0.00000 0.00173 0.00173 2.10261 A6 1.64383 0.00000 0.00000 0.00010 0.00010 1.64393 A7 2.21615 -0.00004 0.00000 -0.00041 -0.00042 2.21573 A8 1.87811 0.00003 0.00000 0.00112 0.00112 1.87923 A9 1.56513 -0.00009 0.00000 -0.00394 -0.00394 1.56119 A10 1.88756 0.00002 0.00000 0.00033 0.00033 1.88789 A11 2.21602 -0.00001 0.00000 0.00060 0.00059 2.21661 A12 1.87761 0.00002 0.00000 -0.00062 -0.00062 1.87699 A13 2.10093 0.00000 0.00000 0.00073 0.00073 2.10166 A14 1.64540 0.00008 0.00000 0.00230 0.00230 1.64770 A15 1.56549 -0.00010 0.00000 -0.00488 -0.00488 1.56061 A16 1.85239 0.00001 0.00000 -0.00020 -0.00021 1.85219 A17 2.29212 0.00001 0.00000 0.00027 0.00027 2.29239 A18 2.13866 -0.00002 0.00000 -0.00009 -0.00009 2.13857 A19 1.93186 -0.00001 0.00000 0.00037 0.00037 1.93224 A20 1.80893 0.00016 0.00000 0.00593 0.00593 1.81487 A21 1.80431 0.00019 0.00000 0.00561 0.00561 1.80992 A22 1.93880 -0.00001 0.00000 -0.00019 -0.00018 1.93862 A23 1.89825 0.00004 0.00000 0.00012 0.00012 1.89837 A24 1.96326 -0.00002 0.00000 -0.00026 -0.00026 1.96299 A25 1.86323 -0.00002 0.00000 -0.00002 -0.00002 1.86320 A26 1.93090 0.00004 0.00000 0.00017 0.00017 1.93107 A27 1.86480 -0.00002 0.00000 0.00021 0.00021 1.86501 A28 1.89882 -0.00001 0.00000 -0.00043 -0.00043 1.89839 A29 1.93802 0.00001 0.00000 0.00015 0.00015 1.93816 A30 1.96305 -0.00001 0.00000 -0.00011 -0.00011 1.96294 A31 1.86323 0.00000 0.00000 0.00046 0.00046 1.86369 A32 1.86456 -0.00001 0.00000 -0.00022 -0.00021 1.86434 A33 1.93161 0.00002 0.00000 0.00016 0.00015 1.93176 A34 1.75383 -0.00011 0.00000 0.00072 0.00072 1.75455 A35 1.75235 -0.00009 0.00000 -0.00151 -0.00151 1.75084 A36 1.64030 0.00001 0.00000 -0.00068 -0.00068 1.63962 A37 1.71600 0.00003 0.00000 -0.00004 -0.00004 1.71595 A38 1.70899 -0.00006 0.00000 0.00174 0.00174 1.71074 A39 2.03570 -0.00003 0.00000 -0.00020 -0.00020 2.03550 A40 2.09613 0.00003 0.00000 -0.00010 -0.00010 2.09603 A41 2.08002 0.00000 0.00000 -0.00012 -0.00012 2.07990 A42 2.09474 0.00002 0.00000 0.00056 0.00056 2.09530 A43 2.08570 -0.00004 0.00000 -0.00035 -0.00035 2.08535 A44 2.07480 0.00002 0.00000 -0.00023 -0.00023 2.07456 A45 2.08568 0.00000 0.00000 -0.00021 -0.00021 2.08547 A46 2.09461 0.00004 0.00000 0.00027 0.00027 2.09489 A47 2.07513 -0.00004 0.00000 -0.00006 -0.00006 2.07507 A48 1.64057 -0.00001 0.00000 -0.00213 -0.00213 1.63844 A49 1.71775 0.00000 0.00000 -0.00057 -0.00057 1.71718 A50 1.70751 -0.00002 0.00000 0.00068 0.00068 1.70819 A51 2.03515 -0.00003 0.00000 0.00000 0.00000 2.03515 A52 2.09659 0.00004 0.00000 0.00061 0.00061 2.09720 A53 2.07993 0.00001 0.00000 0.00017 0.00017 2.08010 D1 -0.09063 0.00012 0.00000 0.00229 0.00229 -0.08834 D2 -2.84555 0.00006 0.00000 -0.00081 -0.00081 -2.84636 D3 1.83055 0.00015 0.00000 0.00355 0.00355 1.83410 D4 3.06655 -0.00013 0.00000 -0.00247 -0.00247 3.06409 D5 0.31163 -0.00020 0.00000 -0.00557 -0.00557 0.30606 D6 -1.29545 -0.00010 0.00000 -0.00121 -0.00121 -1.29667 D7 0.14950 -0.00007 0.00000 -0.00243 -0.00243 0.14707 D8 -3.00597 0.00015 0.00000 0.00181 0.00181 -3.00416 D9 0.00214 -0.00012 0.00000 -0.00130 -0.00130 0.00084 D10 -2.71861 -0.00015 0.00000 -0.00565 -0.00566 -2.72426 D11 1.76016 -0.00002 0.00000 0.00116 0.00116 1.76132 D12 2.72428 -0.00002 0.00000 0.00269 0.00269 2.72696 D13 0.00353 -0.00005 0.00000 -0.00166 -0.00167 0.00186 D14 -1.80089 0.00008 0.00000 0.00515 0.00515 -1.79574 D15 -1.75449 -0.00014 0.00000 -0.00189 -0.00189 -1.75638 D16 1.80794 -0.00016 0.00000 -0.00624 -0.00624 1.80170 D17 0.00353 -0.00004 0.00000 0.00057 0.00057 0.00410 D18 -2.30558 0.00004 0.00000 0.00089 0.00089 -2.30469 D19 1.30108 -0.00005 0.00000 -0.00310 -0.00310 1.29798 D20 -0.65345 -0.00001 0.00000 -0.00123 -0.00124 -0.65469 D21 -3.06545 -0.00001 0.00000 -0.00138 -0.00138 -3.06683 D22 1.16400 0.00001 0.00000 -0.00103 -0.00103 1.16298 D23 -0.95103 0.00002 0.00000 -0.00133 -0.00133 -0.95236 D24 -1.13563 0.00001 0.00000 -0.00104 -0.00104 -1.13667 D25 3.09382 0.00003 0.00000 -0.00069 -0.00069 3.09313 D26 0.97879 0.00003 0.00000 -0.00100 -0.00100 0.97779 D27 1.11576 -0.00006 0.00000 -0.00280 -0.00280 1.11296 D28 -0.93797 -0.00004 0.00000 -0.00244 -0.00245 -0.94042 D29 -3.05301 -0.00004 0.00000 -0.00275 -0.00275 -3.05576 D30 0.08714 0.00008 0.00000 -0.00017 -0.00017 0.08697 D31 -3.05926 -0.00014 0.00000 -0.00505 -0.00504 -3.06430 D32 2.84074 0.00010 0.00000 0.00381 0.00381 2.84455 D33 -0.30566 -0.00012 0.00000 -0.00106 -0.00107 -0.30672 D34 -1.83400 0.00003 0.00000 -0.00044 -0.00044 -1.83444 D35 1.30279 -0.00019 0.00000 -0.00531 -0.00531 1.29747 D36 -1.29763 0.00011 0.00000 0.00737 0.00738 -1.29025 D37 2.31069 0.00008 0.00000 0.00263 0.00264 2.31333 D38 0.65651 0.00004 0.00000 0.00280 0.00281 0.65932 D39 1.12975 0.00003 0.00000 0.00032 0.00032 1.13008 D40 -3.09994 -0.00001 0.00000 -0.00020 -0.00019 -3.10013 D41 -0.98494 -0.00001 0.00000 0.00002 0.00002 -0.98492 D42 3.05956 0.00008 0.00000 0.00139 0.00139 3.06095 D43 -1.17014 0.00004 0.00000 0.00087 0.00087 -1.16926 D44 0.94486 0.00004 0.00000 0.00109 0.00109 0.94595 D45 -1.12152 0.00008 0.00000 0.00180 0.00180 -1.11972 D46 0.93197 0.00004 0.00000 0.00128 0.00128 0.93326 D47 3.04697 0.00004 0.00000 0.00150 0.00150 3.04846 D48 -0.14824 0.00000 0.00000 0.00165 0.00165 -0.14659 D49 2.99763 0.00019 0.00000 0.00599 0.00599 3.00362 D50 0.32494 -0.00002 0.00000 0.00005 0.00005 0.32500 D51 -0.33122 -0.00002 0.00000 -0.00374 -0.00374 -0.33497 D52 2.04821 -0.00001 0.00000 0.00305 0.00305 2.05126 D53 0.00259 -0.00001 0.00000 0.00266 0.00266 0.00526 D54 -2.17286 -0.00003 0.00000 0.00243 0.00243 -2.17042 D55 0.00248 0.00000 0.00000 0.00311 0.00311 0.00559 D56 -2.04314 0.00000 0.00000 0.00273 0.00273 -2.04041 D57 2.06460 -0.00002 0.00000 0.00249 0.00250 2.06709 D58 -2.05969 0.00001 0.00000 0.00293 0.00293 -2.05676 D59 2.17787 0.00002 0.00000 0.00255 0.00255 2.18042 D60 0.00242 -0.00001 0.00000 0.00232 0.00232 0.00474 D61 1.57538 0.00000 0.00000 0.00086 0.00086 1.57624 D62 -2.64082 0.00002 0.00000 0.00089 0.00089 -2.63993 D63 -0.61805 0.00001 0.00000 0.00121 0.00121 -0.61684 D64 -1.20716 0.00002 0.00000 -0.00136 -0.00135 -1.20851 D65 -2.97846 0.00004 0.00000 0.00040 0.00040 -2.97806 D66 0.56347 0.00000 0.00000 -0.00173 -0.00173 0.56174 D67 0.97246 0.00002 0.00000 -0.00167 -0.00166 0.97079 D68 -0.79884 0.00003 0.00000 0.00009 0.00009 -0.79875 D69 2.74309 0.00000 0.00000 -0.00204 -0.00204 2.74105 D70 2.99424 0.00000 0.00000 -0.00149 -0.00149 2.99276 D71 1.22294 0.00002 0.00000 0.00027 0.00027 1.22321 D72 -1.51831 -0.00002 0.00000 -0.00186 -0.00186 -1.52017 D73 -1.57188 0.00001 0.00000 0.00006 0.00007 -1.57181 D74 2.64407 0.00002 0.00000 0.00023 0.00023 2.64430 D75 0.62123 0.00002 0.00000 0.00014 0.00014 0.62137 D76 1.20479 -0.00002 0.00000 -0.00051 -0.00051 1.20429 D77 2.97407 0.00001 0.00000 -0.00095 -0.00095 2.97312 D78 -0.56732 0.00004 0.00000 -0.00212 -0.00212 -0.56945 D79 -2.99619 -0.00004 0.00000 -0.00124 -0.00124 -2.99743 D80 -1.22691 -0.00001 0.00000 -0.00168 -0.00168 -1.22859 D81 1.51488 0.00001 0.00000 -0.00285 -0.00285 1.51203 D82 -0.97417 -0.00004 0.00000 -0.00074 -0.00074 -0.97491 D83 0.79510 -0.00001 0.00000 -0.00118 -0.00118 0.79392 D84 -2.74629 0.00001 0.00000 -0.00235 -0.00235 -2.74864 D85 1.75678 0.00002 0.00000 0.00066 0.00066 1.75744 D86 -1.13187 0.00000 0.00000 0.00084 0.00084 -1.13104 D87 -2.79323 0.00000 0.00000 0.00090 0.00090 -2.79233 D88 0.60130 -0.00002 0.00000 0.00107 0.00107 0.60238 D89 -0.06150 0.00002 0.00000 -0.00032 -0.00032 -0.06182 D90 -2.95015 0.00000 0.00000 -0.00014 -0.00014 -2.95030 D91 0.00111 -0.00001 0.00000 -0.00028 -0.00028 0.00083 D92 -2.88966 -0.00003 0.00000 -0.00030 -0.00030 -2.88996 D93 2.89110 0.00002 0.00000 -0.00032 -0.00032 2.89078 D94 0.00033 0.00000 0.00000 -0.00034 -0.00034 -0.00001 D95 -1.75726 -0.00001 0.00000 -0.00124 -0.00124 -1.75850 D96 2.79323 0.00001 0.00000 0.00071 0.00071 2.79394 D97 0.06215 -0.00002 0.00000 -0.00144 -0.00144 0.06071 D98 1.13219 0.00000 0.00000 -0.00129 -0.00129 1.13090 D99 -0.60050 0.00001 0.00000 0.00065 0.00066 -0.59984 D100 2.95161 -0.00001 0.00000 -0.00149 -0.00149 2.95011 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.012141 0.001800 NO RMS Displacement 0.002054 0.001200 NO Predicted change in Energy=-9.837788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451058 1.149078 -0.219295 2 6 0 0.344017 0.683632 -1.085650 3 6 0 0.346854 -0.686595 -1.083850 4 6 0 1.455172 -1.144884 -0.215282 5 8 0 1.997968 0.004021 0.358334 6 1 0 -0.058948 1.322142 -1.837001 7 1 0 -0.051815 -1.329508 -1.833804 8 8 0 1.861479 2.243288 0.014227 9 8 0 1.869856 -2.236764 0.021637 10 6 0 -2.378757 -0.779699 -0.526418 11 6 0 -2.378848 0.780415 -0.523579 12 1 0 -2.338161 -1.166775 -1.535525 13 1 0 -3.310516 -1.129637 -0.094455 14 1 0 -3.308169 1.128664 -0.085163 15 1 0 -2.343590 1.170733 -1.531716 16 1 0 -1.091144 2.417734 0.237218 17 1 0 -0.274943 1.223436 2.192098 18 1 0 -0.279223 -1.228186 2.192472 19 1 0 -1.097916 -2.420457 0.237733 20 6 0 -1.253830 1.358961 0.314845 21 6 0 -0.819846 0.696583 1.433768 22 6 0 -0.821908 -0.699590 1.433747 23 6 0 -1.257722 -1.361228 0.315165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480794 0.000000 3 C 2.310069 1.370231 0.000000 4 C 2.293969 2.309908 1.480813 0.000000 5 O 1.394246 2.298372 2.298483 1.394147 0.000000 6 H 2.219694 1.065178 2.183331 3.317943 3.284485 7 H 3.317929 2.183838 1.065225 2.219169 3.284110 8 O 1.191752 2.438226 3.476216 3.420156 2.269660 9 O 3.420141 3.476059 2.438167 1.191762 2.269559 10 C 4.299068 3.141270 2.783587 3.863829 4.533511 11 C 3.859622 2.781957 3.145708 4.301341 4.531785 12 H 4.631826 3.289449 2.764758 4.016578 4.874370 13 H 5.280220 4.198337 3.814650 4.767244 5.447036 14 H 4.761161 3.812807 4.201397 5.279713 5.442114 15 H 4.015254 2.767575 3.299809 4.639577 4.876744 16 H 2.877618 2.610896 3.667413 4.402355 3.922154 17 H 2.966382 3.379073 3.842745 3.794432 3.164772 18 H 3.802877 3.845720 3.379287 2.968559 3.173010 19 H 4.409957 3.669589 2.615382 2.889735 3.934099 20 C 2.765100 2.229478 2.950057 3.726790 3.523059 21 C 2.845061 2.775286 3.100447 3.359475 3.094556 22 C 3.364000 3.101620 2.775693 2.846520 3.098917 23 C 3.731591 2.951153 2.233167 2.772719 3.530621 6 7 8 9 10 6 H 0.000000 7 H 2.651661 0.000000 8 O 2.821984 4.454299 0.000000 9 O 4.454282 2.821098 4.480066 0.000000 10 C 3.393652 2.725107 5.235489 4.524833 0.000000 11 C 2.720382 3.403461 4.517699 5.239477 1.560117 12 H 3.388275 2.311456 5.627365 4.612704 1.081560 13 H 4.429490 3.699246 6.175595 5.298628 1.085000 14 H 3.696459 4.438941 5.289379 6.176525 2.168032 15 H 2.309916 3.405098 4.606834 5.637115 2.194549 16 H 2.562837 4.405810 2.966166 5.520720 3.530533 17 H 4.036092 4.772336 3.216756 4.613463 3.978557 18 H 4.773819 4.033966 4.623688 3.216877 3.464325 19 H 4.403524 2.564325 5.527974 2.981293 2.217334 20 C 2.461614 3.645463 3.252316 4.772067 2.558720 21 C 3.415877 3.920707 3.405421 4.222930 2.907222 22 C 3.920115 3.415659 4.228018 3.406252 2.504484 23 C 3.642712 2.464403 4.776245 3.261052 1.517616 11 12 13 14 15 11 C 0.000000 12 H 2.194821 0.000000 13 H 2.168053 1.738832 0.000000 14 H 1.084954 2.883315 2.258322 0.000000 15 H 1.081634 2.337517 2.879648 1.739167 0.000000 16 H 2.217613 4.188839 4.197555 2.584730 2.500552 17 H 3.463753 4.885197 4.469898 3.794122 4.260149 18 H 3.977416 4.259220 3.798484 4.462833 4.887330 19 H 3.530718 2.500874 2.583054 4.193536 4.192768 20 C 1.517674 3.313455 3.254321 2.105552 2.152392 21 C 2.503741 3.820220 3.445865 2.947134 3.367597 22 C 2.906132 3.366579 2.951865 3.439636 3.821988 23 C 2.558720 2.151793 2.106036 3.250255 3.316761 16 17 18 19 20 16 H 0.000000 17 H 2.431890 0.000000 18 H 4.216037 2.451626 0.000000 19 H 4.838196 4.216015 2.431619 0.000000 20 C 1.074008 2.121478 3.341956 3.783419 0.000000 21 C 2.113692 1.072174 2.138373 3.350189 1.370793 22 C 3.349908 2.138293 1.072187 2.113767 2.382463 23 C 3.783435 3.342038 2.121189 1.074011 2.720191 21 22 23 21 C 0.000000 22 C 1.396175 0.000000 23 C 2.382771 1.370738 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.453759 1.147673 -0.221780 2 6 0 0.344696 0.684602 -1.086820 3 6 0 0.346388 -0.685628 -1.087315 4 6 0 1.455957 -1.146295 -0.221608 5 8 0 2.000798 0.001195 0.352901 6 1 0 -0.059151 1.324704 -1.836340 7 1 0 -0.054235 -1.326953 -1.837588 8 8 0 1.865537 2.241148 0.012795 9 8 0 1.870172 -2.238916 0.012702 10 6 0 -2.378244 -0.777388 -0.524894 11 6 0 -2.377022 0.782719 -0.519447 12 1 0 -2.339877 -1.162809 -1.534721 13 1 0 -3.309480 -1.127271 -0.091758 14 1 0 -3.305222 1.131010 -0.078696 15 1 0 -2.343339 1.174692 -1.526996 16 1 0 -1.086513 2.417687 0.241652 17 1 0 -0.267626 1.219438 2.192989 18 1 0 -0.273961 -1.232176 2.189274 19 1 0 -1.097340 -2.420492 0.234094 20 6 0 -1.249940 1.358921 0.317817 21 6 0 -0.814400 0.694310 1.434809 22 6 0 -0.817633 -0.701859 1.432459 23 6 0 -1.256111 -1.361260 0.313597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364469 0.8955694 0.6728869 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7645607350 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product1_freeze_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 -0.000003 0.000113 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610365528 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129843 -0.000138788 -0.000021992 2 6 0.000075332 0.000022675 0.000035812 3 6 0.000064931 -0.000104286 0.000071259 4 6 0.000039114 0.000027262 -0.000088401 5 8 -0.000007998 0.000065752 -0.000006546 6 1 -0.000037109 -0.000064866 0.000047106 7 1 -0.000185244 0.000140869 0.000107692 8 8 -0.000007917 -0.000028035 -0.000005611 9 8 -0.000028247 0.000046929 0.000040903 10 6 -0.000004426 -0.000010883 0.000025281 11 6 -0.000016180 -0.000036505 0.000018020 12 1 0.000000113 -0.000039681 -0.000072541 13 1 0.000021641 -0.000013951 0.000008041 14 1 -0.000026173 0.000018779 -0.000038133 15 1 0.000016131 0.000064546 0.000010458 16 1 -0.000028001 0.000014162 0.000010000 17 1 -0.000035413 0.000037651 0.000003387 18 1 -0.000015539 -0.000022071 0.000001058 19 1 -0.000001486 -0.000005922 0.000018184 20 6 -0.000150068 0.000098894 -0.000005692 21 6 0.000086859 -0.000039104 -0.000071307 22 6 0.000006209 -0.000037387 -0.000009363 23 6 0.000103629 0.000003958 -0.000077617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185244 RMS 0.000059567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103489 RMS 0.000028703 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04651 0.00145 0.00876 0.01214 0.01389 Eigenvalues --- 0.01536 0.02140 0.02215 0.02352 0.02511 Eigenvalues --- 0.02823 0.03135 0.03206 0.03495 0.03686 Eigenvalues --- 0.03709 0.04714 0.04996 0.05127 0.05192 Eigenvalues --- 0.05347 0.05502 0.06014 0.06501 0.06647 Eigenvalues --- 0.07130 0.07709 0.08024 0.08658 0.09449 Eigenvalues --- 0.10025 0.10890 0.11481 0.13997 0.15330 Eigenvalues --- 0.15583 0.17123 0.19774 0.23783 0.24505 Eigenvalues --- 0.25015 0.25025 0.27250 0.32362 0.33313 Eigenvalues --- 0.33361 0.33483 0.35409 0.35411 0.36234 Eigenvalues --- 0.36448 0.36723 0.36729 0.36963 0.36964 Eigenvalues --- 0.37342 0.39399 0.42960 0.45293 0.46124 Eigenvalues --- 0.50065 1.08943 1.08964 Eigenvectors required to have negative eigenvalues: R9 R6 D99 D12 D88 1 -0.53669 -0.53547 -0.13544 -0.13315 0.13099 D10 D66 R4 D96 D78 1 0.13055 0.12890 0.12757 -0.12273 -0.12201 RFO step: Lambda0=3.721935364D-10 Lambda=-3.70361368D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00201418 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79830 0.00003 0.00000 0.00009 0.00009 2.79839 R2 2.63474 -0.00010 0.00000 -0.00026 -0.00026 2.63448 R3 2.25209 -0.00003 0.00000 -0.00004 -0.00004 2.25204 R4 2.58936 -0.00004 0.00000 -0.00029 -0.00029 2.58908 R5 2.01289 -0.00003 0.00000 -0.00024 -0.00024 2.01265 R6 4.21310 0.00006 0.00000 0.00134 0.00134 4.21444 R7 2.79833 -0.00001 0.00000 -0.00002 -0.00001 2.79832 R8 2.01298 -0.00007 0.00000 -0.00010 -0.00010 2.01289 R9 4.22007 -0.00007 0.00000 -0.00295 -0.00295 4.21712 R10 2.63456 -0.00002 0.00000 -0.00002 -0.00002 2.63453 R11 2.25210 -0.00004 0.00000 -0.00008 -0.00008 2.25202 R12 4.36511 0.00003 0.00000 -0.00567 -0.00567 4.35944 R13 4.36802 -0.00007 0.00000 -0.00581 -0.00580 4.36221 R14 2.94819 0.00005 0.00000 0.00028 0.00027 2.94847 R15 2.04385 0.00003 0.00000 0.00009 0.00009 2.04395 R16 2.05035 -0.00001 0.00000 -0.00005 -0.00005 2.05030 R17 2.86788 0.00005 0.00000 0.00013 0.00013 2.86801 R18 2.05027 0.00001 0.00000 0.00008 0.00008 2.05034 R19 2.04399 0.00000 0.00000 0.00011 0.00011 2.04410 R20 2.86799 -0.00001 0.00000 0.00000 0.00000 2.86799 R21 2.02958 0.00001 0.00000 0.00006 0.00006 2.02964 R22 2.02612 0.00000 0.00000 -0.00002 -0.00002 2.02610 R23 2.02614 0.00000 0.00000 0.00003 0.00003 2.02617 R24 2.02959 0.00000 0.00000 0.00002 0.00002 2.02960 R25 2.59042 0.00000 0.00000 -0.00007 -0.00007 2.59036 R26 2.63839 0.00005 0.00000 0.00028 0.00028 2.63867 R27 2.59032 -0.00003 0.00000 -0.00019 -0.00019 2.59013 A1 1.85199 0.00004 0.00000 0.00016 0.00016 1.85215 A2 2.29255 -0.00002 0.00000 0.00001 0.00001 2.29255 A3 2.13860 -0.00002 0.00000 -0.00017 -0.00017 2.13843 A4 1.88810 -0.00003 0.00000 -0.00006 -0.00006 1.88804 A5 2.10261 0.00002 0.00000 0.00051 0.00051 2.10312 A6 1.64393 0.00008 0.00000 0.00231 0.00231 1.64624 A7 2.21573 0.00000 0.00000 0.00004 0.00004 2.21577 A8 1.87923 -0.00001 0.00000 -0.00056 -0.00056 1.87867 A9 1.56119 -0.00004 0.00000 -0.00242 -0.00242 1.55877 A10 1.88789 -0.00001 0.00000 0.00002 0.00002 1.88791 A11 2.21661 -0.00003 0.00000 -0.00084 -0.00083 2.21577 A12 1.87699 0.00003 0.00000 0.00090 0.00090 1.87789 A13 2.10166 0.00004 0.00000 0.00109 0.00109 2.10275 A14 1.64770 0.00003 0.00000 -0.00028 -0.00028 1.64742 A15 1.56061 -0.00005 0.00000 -0.00106 -0.00106 1.55955 A16 1.85219 0.00003 0.00000 0.00006 0.00006 1.85225 A17 2.29239 0.00001 0.00000 0.00011 0.00011 2.29250 A18 2.13857 -0.00004 0.00000 -0.00018 -0.00018 2.13839 A19 1.93224 -0.00003 0.00000 -0.00008 -0.00008 1.93216 A20 1.81487 0.00005 0.00000 0.00119 0.00118 1.81605 A21 1.80992 0.00010 0.00000 0.00379 0.00379 1.81371 A22 1.93862 0.00000 0.00000 0.00011 0.00011 1.93873 A23 1.89837 0.00001 0.00000 0.00016 0.00016 1.89853 A24 1.96299 0.00000 0.00000 0.00000 0.00000 1.96299 A25 1.86320 -0.00001 0.00000 0.00019 0.00019 1.86340 A26 1.93107 0.00000 0.00000 -0.00013 -0.00013 1.93094 A27 1.86501 0.00000 0.00000 -0.00033 -0.00033 1.86468 A28 1.89839 0.00001 0.00000 -0.00002 -0.00002 1.89837 A29 1.93816 0.00002 0.00000 0.00041 0.00042 1.93858 A30 1.96294 0.00000 0.00000 0.00009 0.00009 1.96302 A31 1.86369 -0.00001 0.00000 -0.00056 -0.00056 1.86313 A32 1.86434 0.00000 0.00000 0.00020 0.00020 1.86455 A33 1.93176 -0.00003 0.00000 -0.00017 -0.00017 1.93159 A34 1.75455 -0.00005 0.00000 -0.00134 -0.00134 1.75321 A35 1.75084 -0.00001 0.00000 0.00083 0.00083 1.75167 A36 1.63962 0.00002 0.00000 -0.00082 -0.00082 1.63880 A37 1.71595 0.00003 0.00000 0.00082 0.00082 1.71677 A38 1.71074 -0.00005 0.00000 -0.00091 -0.00091 1.70982 A39 2.03550 -0.00001 0.00000 -0.00029 -0.00029 2.03520 A40 2.09603 0.00000 0.00000 0.00038 0.00038 2.09642 A41 2.07990 0.00001 0.00000 0.00028 0.00028 2.08018 A42 2.09530 -0.00004 0.00000 -0.00031 -0.00030 2.09500 A43 2.08535 0.00002 0.00000 0.00008 0.00008 2.08543 A44 2.07456 0.00002 0.00000 0.00036 0.00036 2.07492 A45 2.08547 0.00003 0.00000 0.00018 0.00018 2.08565 A46 2.09489 -0.00001 0.00000 0.00001 0.00001 2.09490 A47 2.07507 -0.00002 0.00000 -0.00019 -0.00019 2.07488 A48 1.63844 0.00002 0.00000 0.00011 0.00011 1.63855 A49 1.71718 0.00000 0.00000 -0.00045 -0.00045 1.71673 A50 1.70819 -0.00001 0.00000 0.00072 0.00072 1.70891 A51 2.03515 -0.00001 0.00000 0.00023 0.00023 2.03538 A52 2.09720 0.00000 0.00000 -0.00031 -0.00031 2.09689 A53 2.08010 0.00000 0.00000 -0.00008 -0.00008 2.08002 D1 -0.08834 -0.00002 0.00000 0.00093 0.00093 -0.08741 D2 -2.84636 -0.00001 0.00000 -0.00022 -0.00022 -2.84658 D3 1.83410 -0.00001 0.00000 0.00118 0.00118 1.83528 D4 3.06409 -0.00001 0.00000 0.00101 0.00101 3.06510 D5 0.30606 0.00001 0.00000 -0.00014 -0.00014 0.30592 D6 -1.29667 0.00001 0.00000 0.00127 0.00126 -1.29540 D7 0.14707 0.00002 0.00000 -0.00084 -0.00084 0.14623 D8 -3.00416 0.00001 0.00000 -0.00091 -0.00091 -3.00507 D9 0.00084 0.00001 0.00000 -0.00068 -0.00068 0.00016 D10 -2.72426 0.00000 0.00000 -0.00171 -0.00171 -2.72597 D11 1.76132 0.00006 0.00000 -0.00063 -0.00063 1.76069 D12 2.72696 0.00000 0.00000 0.00070 0.00070 2.72766 D13 0.00186 -0.00001 0.00000 -0.00033 -0.00033 0.00153 D14 -1.79574 0.00005 0.00000 0.00074 0.00075 -1.79500 D15 -1.75638 -0.00007 0.00000 -0.00302 -0.00303 -1.75941 D16 1.80170 -0.00008 0.00000 -0.00405 -0.00406 1.79765 D17 0.00410 -0.00002 0.00000 -0.00298 -0.00298 0.00112 D18 -2.30469 -0.00005 0.00000 -0.00357 -0.00357 -2.30826 D19 1.29798 -0.00003 0.00000 -0.00496 -0.00496 1.29302 D20 -0.65469 0.00002 0.00000 -0.00230 -0.00230 -0.65698 D21 -3.06683 0.00002 0.00000 0.00163 0.00163 -3.06520 D22 1.16298 0.00001 0.00000 0.00197 0.00197 1.16495 D23 -0.95236 0.00001 0.00000 0.00171 0.00171 -0.95066 D24 -1.13667 0.00001 0.00000 0.00231 0.00231 -1.13436 D25 3.09313 0.00001 0.00000 0.00265 0.00264 3.09578 D26 0.97779 0.00001 0.00000 0.00238 0.00238 0.98017 D27 1.11296 -0.00001 0.00000 0.00124 0.00124 1.11420 D28 -0.94042 -0.00001 0.00000 0.00158 0.00158 -0.93884 D29 -3.05576 -0.00001 0.00000 0.00132 0.00132 -3.05444 D30 0.08697 0.00000 0.00000 0.00018 0.00018 0.08715 D31 -3.06430 -0.00001 0.00000 -0.00037 -0.00037 -3.06467 D32 2.84455 -0.00001 0.00000 0.00060 0.00061 2.84516 D33 -0.30672 -0.00002 0.00000 0.00006 0.00006 -0.30666 D34 -1.83444 -0.00005 0.00000 -0.00069 -0.00068 -1.83512 D35 1.29747 -0.00005 0.00000 -0.00123 -0.00123 1.29624 D36 -1.29025 0.00002 0.00000 -0.00182 -0.00182 -1.29207 D37 2.31333 0.00002 0.00000 -0.00266 -0.00267 2.31066 D38 0.65932 0.00001 0.00000 -0.00176 -0.00176 0.65756 D39 1.13008 0.00000 0.00000 0.00242 0.00242 1.13249 D40 -3.10013 0.00000 0.00000 0.00261 0.00261 -3.09753 D41 -0.98492 0.00000 0.00000 0.00260 0.00260 -0.98233 D42 3.06095 0.00001 0.00000 0.00252 0.00252 3.06347 D43 -1.16926 0.00000 0.00000 0.00271 0.00271 -1.16655 D44 0.94595 0.00000 0.00000 0.00270 0.00270 0.94864 D45 -1.11972 0.00004 0.00000 0.00352 0.00352 -1.11620 D46 0.93326 0.00004 0.00000 0.00371 0.00371 0.93696 D47 3.04846 0.00004 0.00000 0.00370 0.00370 3.05216 D48 -0.14659 -0.00001 0.00000 0.00044 0.00044 -0.14615 D49 3.00362 0.00000 0.00000 0.00093 0.00093 3.00455 D50 0.32500 -0.00003 0.00000 0.00408 0.00409 0.32908 D51 -0.33497 0.00001 0.00000 0.00431 0.00432 -0.33065 D52 2.05126 -0.00002 0.00000 -0.00396 -0.00395 2.04731 D53 0.00526 -0.00003 0.00000 -0.00350 -0.00350 0.00176 D54 -2.17042 -0.00001 0.00000 -0.00366 -0.00366 -2.17408 D55 0.00559 -0.00001 0.00000 -0.00435 -0.00435 0.00124 D56 -2.04041 -0.00002 0.00000 -0.00390 -0.00390 -2.04431 D57 2.06709 0.00000 0.00000 -0.00406 -0.00406 2.06304 D58 -2.05676 -0.00002 0.00000 -0.00404 -0.00404 -2.06081 D59 2.18042 -0.00003 0.00000 -0.00359 -0.00359 2.17683 D60 0.00474 -0.00001 0.00000 -0.00375 -0.00375 0.00099 D61 1.57624 0.00000 0.00000 -0.00234 -0.00234 1.57390 D62 -2.63993 0.00001 0.00000 -0.00197 -0.00197 -2.64190 D63 -0.61684 0.00000 0.00000 -0.00232 -0.00232 -0.61917 D64 -1.20851 0.00001 0.00000 0.00186 0.00186 -1.20666 D65 -2.97806 0.00000 0.00000 0.00228 0.00228 -2.97579 D66 0.56174 0.00001 0.00000 0.00271 0.00271 0.56445 D67 0.97079 0.00001 0.00000 0.00191 0.00191 0.97270 D68 -0.79875 0.00000 0.00000 0.00233 0.00232 -0.79643 D69 2.74105 0.00001 0.00000 0.00276 0.00275 2.74380 D70 2.99276 0.00000 0.00000 0.00188 0.00188 2.99463 D71 1.22321 -0.00001 0.00000 0.00230 0.00230 1.22551 D72 -1.52017 0.00000 0.00000 0.00273 0.00273 -1.51745 D73 -1.57181 0.00004 0.00000 -0.00187 -0.00186 -1.57367 D74 2.64430 0.00002 0.00000 -0.00173 -0.00173 2.64256 D75 0.62137 0.00003 0.00000 -0.00157 -0.00157 0.61980 D76 1.20429 -0.00003 0.00000 0.00181 0.00181 1.20610 D77 2.97312 0.00001 0.00000 0.00226 0.00226 2.97538 D78 -0.56945 0.00002 0.00000 0.00330 0.00330 -0.56614 D79 -2.99743 -0.00002 0.00000 0.00197 0.00197 -2.99546 D80 -1.22859 0.00003 0.00000 0.00242 0.00242 -1.22617 D81 1.51203 0.00003 0.00000 0.00346 0.00346 1.51549 D82 -0.97491 -0.00003 0.00000 0.00133 0.00133 -0.97358 D83 0.79392 0.00001 0.00000 0.00178 0.00178 0.79570 D84 -2.74864 0.00002 0.00000 0.00283 0.00282 -2.74582 D85 1.75744 0.00002 0.00000 0.00099 0.00099 1.75844 D86 -1.13104 0.00000 0.00000 0.00041 0.00041 -1.13063 D87 -2.79233 0.00001 0.00000 -0.00044 -0.00044 -2.79276 D88 0.60238 -0.00001 0.00000 -0.00102 -0.00102 0.60136 D89 -0.06182 0.00002 0.00000 0.00051 0.00051 -0.06131 D90 -2.95030 0.00000 0.00000 -0.00008 -0.00008 -2.95037 D91 0.00083 0.00000 0.00000 -0.00091 -0.00091 -0.00008 D92 -2.88996 -0.00001 0.00000 -0.00094 -0.00094 -2.89089 D93 2.89078 0.00001 0.00000 -0.00038 -0.00038 2.89040 D94 -0.00001 0.00001 0.00000 -0.00041 -0.00041 -0.00042 D95 -1.75850 0.00000 0.00000 0.00002 0.00002 -1.75848 D96 2.79394 -0.00001 0.00000 -0.00047 -0.00047 2.79347 D97 0.06071 0.00000 0.00000 -0.00010 -0.00010 0.06061 D98 1.13090 0.00001 0.00000 0.00008 0.00008 1.13098 D99 -0.59984 0.00000 0.00000 -0.00042 -0.00042 -0.60026 D100 2.95011 0.00001 0.00000 -0.00004 -0.00004 2.95007 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.008614 0.001800 NO RMS Displacement 0.002014 0.001200 NO Predicted change in Energy=-1.850604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452914 1.147816 -0.218272 2 6 0 0.344616 0.684615 -1.084305 3 6 0 0.345756 -0.685464 -1.083779 4 6 0 1.454704 -1.145964 -0.217201 5 8 0 1.999652 0.001637 0.356955 6 1 0 -0.059071 1.324276 -1.834107 7 1 0 -0.055768 -1.326445 -1.833792 8 8 0 1.864337 2.241312 0.016706 9 8 0 1.868213 -2.238521 0.018438 10 6 0 -2.378458 -0.780593 -0.525542 11 6 0 -2.378508 0.779669 -0.525171 12 1 0 -2.339220 -1.169400 -1.534091 13 1 0 -3.309400 -1.129977 -0.091444 14 1 0 -3.309003 1.128631 -0.089721 15 1 0 -2.341061 1.168830 -1.533738 16 1 0 -1.094261 2.418667 0.237362 17 1 0 -0.277621 1.225295 2.192551 18 1 0 -0.277862 -1.226724 2.192646 19 1 0 -1.094924 -2.419861 0.237937 20 6 0 -1.255463 1.359631 0.314918 21 6 0 -0.821087 0.697551 1.433821 22 6 0 -0.821230 -0.698772 1.433937 23 6 0 -1.256186 -1.360845 0.315400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480842 0.000000 3 C 2.309940 1.370080 0.000000 4 C 2.293782 2.309802 1.480805 0.000000 5 O 1.394108 2.298442 2.298521 1.394135 0.000000 6 H 2.219946 1.065050 2.183101 3.317828 3.284580 7 H 3.317830 2.183208 1.065174 2.219789 3.284497 8 O 1.191729 2.438255 3.476087 3.419964 2.269411 9 O 3.419910 3.475933 2.438185 1.191720 2.269400 10 C 4.300301 3.142321 2.782448 3.862861 4.534151 11 C 3.861284 2.781559 3.143290 4.300747 4.533406 12 H 4.634776 3.292818 2.765152 4.016044 4.875776 13 H 5.280536 4.198851 3.813461 4.765790 5.446802 14 H 4.763691 3.812516 4.199566 5.280430 5.445315 15 H 4.015612 2.765740 3.295429 4.636742 4.876356 16 H 2.882839 2.612300 3.668064 4.405729 3.927930 17 H 2.968640 3.378949 3.843688 3.798780 3.170603 18 H 3.800862 3.844360 3.378879 2.969119 3.172649 19 H 4.407712 3.668565 2.613546 2.886272 3.931186 20 C 2.768477 2.230186 2.950029 3.729097 3.527278 21 C 2.846618 2.774886 3.100414 3.362090 3.098468 22 C 3.363245 3.100725 2.775054 2.847123 3.099651 23 C 3.730605 2.950533 2.231604 2.771058 3.529669 6 7 8 9 10 6 H 0.000000 7 H 2.650723 0.000000 8 O 2.822404 4.454216 0.000000 9 O 4.454197 2.822116 4.479836 0.000000 10 C 3.394462 2.721096 5.237104 4.522796 0.000000 11 C 2.718400 3.397547 4.520151 5.238284 1.560262 12 H 3.392272 2.308385 5.630970 4.610408 1.081611 13 H 4.429997 3.696011 6.176151 5.296095 1.084972 14 H 3.693673 4.433139 5.292716 6.176810 2.168176 15 H 2.306917 3.396910 4.608630 5.633585 2.195019 16 H 2.561307 4.403863 2.972111 5.523910 3.530786 17 H 4.033799 4.772005 3.217853 4.618376 3.978081 18 H 4.771814 4.033791 4.620715 3.218159 3.464113 19 H 4.402831 2.562706 5.525641 2.976785 2.217556 20 C 2.459861 3.642970 3.255679 4.774092 2.558916 21 C 3.413621 3.919128 3.406306 4.225655 2.906788 22 C 3.918382 3.414374 4.226690 3.406988 2.504238 23 C 3.641887 2.461953 4.775188 3.258891 1.517686 11 12 13 14 15 11 C 0.000000 12 H 2.195070 0.000000 13 H 2.168278 1.738974 0.000000 14 H 1.084994 2.882295 2.258608 0.000000 15 H 1.081691 2.338230 2.881389 1.738883 0.000000 16 H 2.217445 4.190727 4.196169 2.583846 2.500680 17 H 3.463859 4.885960 4.467172 3.795706 4.259836 18 H 3.978047 4.259231 3.796927 4.465951 4.886861 19 H 3.530852 2.500401 2.583833 4.195390 4.191705 20 C 1.517675 3.315021 3.252989 2.105735 2.152315 21 C 2.503988 3.820829 3.443544 2.949023 3.367319 22 C 2.906718 3.366745 2.950206 3.442376 3.821638 23 C 2.558900 2.151797 2.105828 3.252026 3.315950 16 17 18 19 20 16 H 0.000000 17 H 2.431831 0.000000 18 H 4.216459 2.452019 0.000000 19 H 4.838528 4.216119 2.431472 0.000000 20 C 1.074039 2.121255 3.342275 3.783683 0.000000 21 C 2.113855 1.072166 2.138631 3.350132 1.370758 22 C 3.350338 2.138467 1.072204 2.113639 2.382810 23 C 3.783784 3.342066 2.121122 1.074020 2.720476 21 22 23 21 C 0.000000 22 C 1.396323 0.000000 23 C 2.382682 1.370639 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.454883 1.147179 -0.221823 2 6 0 0.344883 0.684816 -1.086123 3 6 0 0.345474 -0.685263 -1.086223 4 6 0 1.455754 -1.146603 -0.221800 5 8 0 2.002168 0.000519 0.351923 6 1 0 -0.059861 1.324981 -1.834924 7 1 0 -0.057620 -1.325741 -1.835822 8 8 0 1.867156 2.240403 0.012932 9 8 0 1.869238 -2.239432 0.012617 10 6 0 -2.377795 -0.779556 -0.523255 11 6 0 -2.377219 0.780706 -0.522173 12 1 0 -2.340481 -1.167918 -1.532048 13 1 0 -3.308115 -1.128765 -0.087685 14 1 0 -3.306809 1.129841 -0.084934 15 1 0 -2.341383 1.170311 -1.530627 16 1 0 -1.090979 2.418842 0.238854 17 1 0 -0.271393 1.224251 2.192065 18 1 0 -0.272617 -1.227768 2.191044 19 1 0 -1.093583 -2.419686 0.237226 20 6 0 -1.252470 1.359835 0.316211 21 6 0 -0.816400 0.697070 1.434049 22 6 0 -0.817102 -0.699253 1.433528 23 6 0 -1.254284 -1.360641 0.315454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365754 0.8953282 0.6727252 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7376069982 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product1_freeze_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000398 0.000024 -0.000031 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610367729 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044406 -0.000021446 -0.000015867 2 6 0.000055455 0.000080407 0.000088532 3 6 0.000060000 -0.000096905 -0.000013763 4 6 0.000057761 0.000008435 -0.000059869 5 8 -0.000063807 0.000001621 -0.000024941 6 1 0.000027008 -0.000004220 -0.000042451 7 1 -0.000046146 0.000050374 0.000079080 8 8 -0.000000052 0.000027266 -0.000023350 9 8 -0.000013582 -0.000039356 0.000015940 10 6 0.000040772 0.000006464 0.000031729 11 6 -0.000090318 -0.000036351 0.000003485 12 1 -0.000029990 -0.000000891 -0.000045773 13 1 -0.000011365 0.000008189 -0.000011866 14 1 -0.000000100 -0.000010117 -0.000006175 15 1 0.000031749 0.000001896 0.000016638 16 1 0.000000572 -0.000013719 0.000030051 17 1 -0.000001888 0.000024303 0.000009709 18 1 -0.000018524 0.000012491 0.000003474 19 1 -0.000032347 -0.000004789 0.000010729 20 6 -0.000107191 -0.000018194 0.000001588 21 6 0.000060640 -0.000073871 0.000000508 22 6 0.000014656 0.000113094 0.000034519 23 6 0.000022292 -0.000014682 -0.000081926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113094 RMS 0.000042511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071589 RMS 0.000018169 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04674 0.00169 0.00833 0.01261 0.01404 Eigenvalues --- 0.01491 0.02125 0.02225 0.02352 0.02443 Eigenvalues --- 0.02799 0.03083 0.03198 0.03478 0.03672 Eigenvalues --- 0.03706 0.04713 0.04997 0.05129 0.05195 Eigenvalues --- 0.05374 0.05517 0.06000 0.06508 0.06651 Eigenvalues --- 0.07137 0.07711 0.07978 0.08642 0.09452 Eigenvalues --- 0.09980 0.10898 0.11481 0.14001 0.15332 Eigenvalues --- 0.15572 0.17125 0.19763 0.23785 0.24504 Eigenvalues --- 0.25015 0.25026 0.27247 0.32360 0.33309 Eigenvalues --- 0.33359 0.33479 0.35410 0.35411 0.36226 Eigenvalues --- 0.36444 0.36723 0.36730 0.36963 0.36965 Eigenvalues --- 0.37328 0.39401 0.42963 0.45289 0.46127 Eigenvalues --- 0.50041 1.08944 1.08965 Eigenvectors required to have negative eigenvalues: R9 R6 D99 D10 D12 1 -0.54353 -0.52809 -0.13617 0.13316 -0.13260 D88 D66 R4 D96 D78 1 0.13011 0.12840 0.12629 -0.12256 -0.12222 RFO step: Lambda0=1.441367969D-09 Lambda=-8.31010856D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106872 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79839 -0.00003 0.00000 -0.00012 -0.00012 2.79827 R2 2.63448 0.00000 0.00000 -0.00001 -0.00001 2.63448 R3 2.25204 0.00002 0.00000 0.00002 0.00002 2.25206 R4 2.58908 0.00005 0.00000 0.00015 0.00015 2.58922 R5 2.01265 0.00002 0.00000 0.00001 0.00001 2.01266 R6 4.21444 0.00007 0.00000 0.00131 0.00131 4.21575 R7 2.79832 -0.00002 0.00000 -0.00006 -0.00006 2.79826 R8 2.01289 -0.00005 0.00000 -0.00013 -0.00013 2.01275 R9 4.21712 0.00000 0.00000 -0.00100 -0.00100 4.21612 R10 2.63453 0.00000 0.00000 0.00001 0.00001 2.63454 R11 2.25202 0.00003 0.00000 0.00003 0.00003 2.25206 R12 4.35944 0.00003 0.00000 -0.00062 -0.00062 4.35882 R13 4.36221 0.00000 0.00000 -0.00073 -0.00073 4.36148 R14 2.94847 -0.00004 0.00000 -0.00021 -0.00021 2.94826 R15 2.04395 0.00002 0.00000 0.00006 0.00006 2.04401 R16 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R17 2.86801 0.00000 0.00000 0.00003 0.00003 2.86804 R18 2.05034 -0.00001 0.00000 0.00000 0.00000 2.05034 R19 2.04410 0.00000 0.00000 0.00003 0.00003 2.04413 R20 2.86799 0.00001 0.00000 0.00009 0.00009 2.86808 R21 2.02964 -0.00002 0.00000 -0.00005 -0.00005 2.02959 R22 2.02610 0.00002 0.00000 0.00006 0.00006 2.02616 R23 2.02617 -0.00001 0.00000 -0.00004 -0.00004 2.02613 R24 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 R25 2.59036 0.00000 0.00000 -0.00009 -0.00009 2.59027 R26 2.63867 -0.00007 0.00000 -0.00022 -0.00022 2.63845 R27 2.59013 0.00007 0.00000 0.00018 0.00018 2.59031 A1 1.85215 -0.00002 0.00000 -0.00014 -0.00014 1.85201 A2 2.29255 -0.00002 0.00000 -0.00005 -0.00005 2.29250 A3 2.13843 0.00004 0.00000 0.00020 0.00020 2.13863 A4 1.88804 0.00000 0.00000 0.00002 0.00002 1.88806 A5 2.10312 0.00000 0.00000 0.00003 0.00003 2.10315 A6 1.64624 0.00004 0.00000 0.00139 0.00139 1.64763 A7 2.21577 -0.00001 0.00000 -0.00017 -0.00017 2.21560 A8 1.87867 -0.00002 0.00000 -0.00041 -0.00041 1.87825 A9 1.55877 0.00000 0.00000 -0.00050 -0.00050 1.55827 A10 1.88791 0.00000 0.00000 0.00008 0.00008 1.88799 A11 2.21577 0.00000 0.00000 -0.00035 -0.00035 2.21542 A12 1.87789 0.00000 0.00000 0.00028 0.00028 1.87817 A13 2.10275 0.00000 0.00000 0.00024 0.00024 2.10299 A14 1.64742 0.00003 0.00000 -0.00008 -0.00008 1.64734 A15 1.55955 -0.00002 0.00000 -0.00008 -0.00008 1.55948 A16 1.85225 -0.00003 0.00000 -0.00022 -0.00022 1.85203 A17 2.29250 0.00000 0.00000 0.00001 0.00001 2.29252 A18 2.13839 0.00003 0.00000 0.00020 0.00020 2.13859 A19 1.93216 0.00004 0.00000 0.00025 0.00025 1.93240 A20 1.81605 0.00000 0.00000 -0.00034 -0.00034 1.81571 A21 1.81371 0.00005 0.00000 0.00143 0.00143 1.81513 A22 1.93873 0.00001 0.00000 -0.00009 -0.00009 1.93864 A23 1.89853 -0.00002 0.00000 -0.00017 -0.00017 1.89836 A24 1.96299 -0.00001 0.00000 -0.00003 -0.00003 1.96296 A25 1.86340 -0.00001 0.00000 -0.00002 -0.00002 1.86338 A26 1.93094 0.00000 0.00000 0.00023 0.00023 1.93116 A27 1.86468 0.00002 0.00000 0.00008 0.00008 1.86476 A28 1.89837 -0.00001 0.00000 -0.00002 -0.00002 1.89835 A29 1.93858 0.00001 0.00000 0.00002 0.00002 1.93860 A30 1.96302 0.00000 0.00000 -0.00002 -0.00002 1.96300 A31 1.86313 0.00001 0.00000 0.00000 0.00000 1.86313 A32 1.86455 0.00000 0.00000 0.00023 0.00023 1.86478 A33 1.93159 -0.00002 0.00000 -0.00020 -0.00020 1.93139 A34 1.75321 -0.00002 0.00000 -0.00085 -0.00085 1.75236 A35 1.75167 0.00003 0.00000 0.00081 0.00081 1.75248 A36 1.63880 0.00000 0.00000 -0.00014 -0.00014 1.63866 A37 1.71677 0.00000 0.00000 0.00043 0.00043 1.71720 A38 1.70982 0.00000 0.00000 -0.00058 -0.00058 1.70924 A39 2.03520 0.00000 0.00000 -0.00002 -0.00002 2.03518 A40 2.09642 0.00002 0.00000 0.00045 0.00045 2.09686 A41 2.08018 -0.00002 0.00000 -0.00029 -0.00029 2.07989 A42 2.09500 -0.00001 0.00000 -0.00007 -0.00007 2.09493 A43 2.08543 0.00002 0.00000 0.00027 0.00027 2.08570 A44 2.07492 -0.00001 0.00000 -0.00006 -0.00006 2.07486 A45 2.08565 -0.00001 0.00000 -0.00004 -0.00004 2.08561 A46 2.09490 0.00001 0.00000 0.00012 0.00012 2.09502 A47 2.07488 0.00000 0.00000 0.00001 0.00001 2.07489 A48 1.63855 0.00001 0.00000 0.00027 0.00027 1.63882 A49 1.71673 0.00000 0.00000 0.00011 0.00011 1.71683 A50 1.70891 0.00000 0.00000 0.00034 0.00034 1.70925 A51 2.03538 -0.00002 0.00000 -0.00009 -0.00009 2.03529 A52 2.09689 0.00000 0.00000 -0.00018 -0.00018 2.09672 A53 2.08002 0.00001 0.00000 -0.00002 -0.00002 2.08000 D1 -0.08741 -0.00001 0.00000 0.00024 0.00024 -0.08716 D2 -2.84658 0.00001 0.00000 0.00058 0.00058 -2.84601 D3 1.83528 -0.00002 0.00000 0.00033 0.00033 1.83561 D4 3.06510 -0.00001 0.00000 0.00002 0.00002 3.06512 D5 0.30592 0.00001 0.00000 0.00035 0.00035 0.30627 D6 -1.29540 -0.00002 0.00000 0.00011 0.00011 -1.29529 D7 0.14623 0.00001 0.00000 -0.00004 -0.00004 0.14620 D8 -3.00507 0.00001 0.00000 0.00016 0.00016 -3.00491 D9 0.00016 0.00000 0.00000 -0.00032 -0.00032 -0.00016 D10 -2.72597 0.00000 0.00000 -0.00032 -0.00032 -2.72629 D11 1.76069 0.00003 0.00000 -0.00027 -0.00027 1.76042 D12 2.72766 -0.00001 0.00000 -0.00062 -0.00062 2.72704 D13 0.00153 -0.00001 0.00000 -0.00061 -0.00061 0.00091 D14 -1.79500 0.00002 0.00000 -0.00057 -0.00057 -1.79556 D15 -1.75941 -0.00003 0.00000 -0.00172 -0.00173 -1.76113 D16 1.79765 -0.00003 0.00000 -0.00172 -0.00172 1.79593 D17 0.00112 0.00000 0.00000 -0.00167 -0.00167 -0.00055 D18 -2.30826 -0.00003 0.00000 -0.00220 -0.00220 -2.31046 D19 1.29302 -0.00001 0.00000 -0.00186 -0.00186 1.29116 D20 -0.65698 0.00002 0.00000 -0.00088 -0.00088 -0.65786 D21 -3.06520 -0.00001 0.00000 0.00090 0.00090 -3.06430 D22 1.16495 -0.00001 0.00000 0.00088 0.00088 1.16582 D23 -0.95066 0.00001 0.00000 0.00123 0.00123 -0.94943 D24 -1.13436 0.00000 0.00000 0.00135 0.00135 -1.13302 D25 3.09578 0.00000 0.00000 0.00133 0.00133 3.09711 D26 0.98017 0.00002 0.00000 0.00168 0.00168 0.98185 D27 1.11420 -0.00001 0.00000 0.00086 0.00086 1.11507 D28 -0.93884 -0.00001 0.00000 0.00085 0.00085 -0.93799 D29 -3.05444 0.00001 0.00000 0.00119 0.00119 -3.05325 D30 0.08715 0.00000 0.00000 0.00028 0.00028 0.08743 D31 -3.06467 -0.00001 0.00000 -0.00031 -0.00031 -3.06498 D32 2.84516 0.00000 0.00000 0.00011 0.00011 2.84527 D33 -0.30666 -0.00001 0.00000 -0.00048 -0.00048 -0.30714 D34 -1.83512 -0.00001 0.00000 0.00000 0.00000 -1.83513 D35 1.29624 -0.00002 0.00000 -0.00059 -0.00059 1.29565 D36 -1.29207 0.00002 0.00000 -0.00129 -0.00129 -1.29336 D37 2.31066 0.00002 0.00000 -0.00123 -0.00123 2.30944 D38 0.65756 0.00000 0.00000 -0.00109 -0.00109 0.65647 D39 1.13249 0.00001 0.00000 0.00138 0.00138 1.13388 D40 -3.09753 -0.00001 0.00000 0.00136 0.00136 -3.09617 D41 -0.98233 0.00001 0.00000 0.00145 0.00145 -0.98088 D42 3.06347 0.00002 0.00000 0.00150 0.00150 3.06496 D43 -1.16655 0.00001 0.00000 0.00147 0.00147 -1.16508 D44 0.94864 0.00002 0.00000 0.00157 0.00157 0.95021 D45 -1.11620 0.00002 0.00000 0.00173 0.00173 -1.11447 D46 0.93696 0.00001 0.00000 0.00170 0.00170 0.93867 D47 3.05216 0.00002 0.00000 0.00180 0.00180 3.05396 D48 -0.14615 -0.00001 0.00000 -0.00015 -0.00015 -0.14630 D49 3.00455 0.00000 0.00000 0.00038 0.00038 3.00493 D50 0.32908 -0.00002 0.00000 0.00197 0.00197 0.33105 D51 -0.33065 0.00000 0.00000 0.00218 0.00218 -0.32847 D52 2.04731 -0.00001 0.00000 -0.00232 -0.00232 2.04499 D53 0.00176 -0.00002 0.00000 -0.00232 -0.00232 -0.00057 D54 -2.17408 -0.00001 0.00000 -0.00206 -0.00206 -2.17614 D55 0.00124 0.00000 0.00000 -0.00214 -0.00214 -0.00090 D56 -2.04431 -0.00001 0.00000 -0.00214 -0.00214 -2.04645 D57 2.06304 0.00001 0.00000 -0.00188 -0.00188 2.06116 D58 -2.06081 0.00000 0.00000 -0.00211 -0.00211 -2.06292 D59 2.17683 -0.00002 0.00000 -0.00211 -0.00211 2.17471 D60 0.00099 0.00000 0.00000 -0.00185 -0.00185 -0.00086 D61 1.57390 0.00001 0.00000 -0.00094 -0.00094 1.57295 D62 -2.64190 -0.00001 0.00000 -0.00121 -0.00121 -2.64311 D63 -0.61917 0.00001 0.00000 -0.00101 -0.00101 -0.62017 D64 -1.20666 -0.00002 0.00000 0.00079 0.00079 -1.20586 D65 -2.97579 -0.00002 0.00000 0.00055 0.00055 -2.97524 D66 0.56445 -0.00001 0.00000 0.00132 0.00132 0.56577 D67 0.97270 -0.00001 0.00000 0.00083 0.00083 0.97353 D68 -0.79643 -0.00001 0.00000 0.00058 0.00058 -0.79585 D69 2.74380 0.00000 0.00000 0.00135 0.00135 2.74516 D70 2.99463 -0.00001 0.00000 0.00097 0.00097 2.99560 D71 1.22551 -0.00001 0.00000 0.00072 0.00072 1.22623 D72 -1.51745 0.00000 0.00000 0.00149 0.00149 -1.51595 D73 -1.57367 0.00001 0.00000 -0.00088 -0.00088 -1.57456 D74 2.64256 0.00001 0.00000 -0.00087 -0.00087 2.64169 D75 0.61980 0.00001 0.00000 -0.00104 -0.00104 0.61876 D76 1.20610 0.00001 0.00000 0.00089 0.00089 1.20699 D77 2.97538 0.00001 0.00000 0.00130 0.00130 2.97668 D78 -0.56614 0.00000 0.00000 0.00158 0.00158 -0.56456 D79 -2.99546 0.00000 0.00000 0.00101 0.00101 -2.99445 D80 -1.22617 0.00000 0.00000 0.00141 0.00141 -1.22476 D81 1.51549 0.00000 0.00000 0.00170 0.00170 1.51718 D82 -0.97358 0.00001 0.00000 0.00104 0.00104 -0.97254 D83 0.79570 0.00001 0.00000 0.00144 0.00144 0.79715 D84 -2.74582 0.00000 0.00000 0.00173 0.00173 -2.74409 D85 1.75844 0.00000 0.00000 0.00043 0.00043 1.75887 D86 -1.13063 -0.00002 0.00000 -0.00023 -0.00023 -1.13086 D87 -2.79276 0.00001 0.00000 0.00001 0.00001 -2.79275 D88 0.60136 -0.00001 0.00000 -0.00065 -0.00065 0.60070 D89 -0.06131 0.00001 0.00000 0.00037 0.00037 -0.06094 D90 -2.95037 -0.00001 0.00000 -0.00030 -0.00030 -2.95067 D91 -0.00008 0.00001 0.00000 -0.00014 -0.00014 -0.00021 D92 -2.89089 -0.00001 0.00000 -0.00055 -0.00055 -2.89145 D93 2.89040 0.00002 0.00000 0.00048 0.00048 2.89087 D94 -0.00042 0.00001 0.00000 0.00006 0.00006 -0.00036 D95 -1.75848 0.00000 0.00000 -0.00028 -0.00028 -1.75876 D96 2.79347 -0.00001 0.00000 -0.00076 -0.00076 2.79271 D97 0.06061 0.00001 0.00000 0.00005 0.00005 0.06066 D98 1.13098 0.00002 0.00000 0.00012 0.00012 1.13109 D99 -0.60026 0.00000 0.00000 -0.00037 -0.00037 -0.60063 D100 2.95007 0.00002 0.00000 0.00044 0.00044 2.95051 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004087 0.001800 NO RMS Displacement 0.001069 0.001200 YES Predicted change in Energy=-4.147538D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454078 1.147274 -0.217722 2 6 0 0.345207 0.685286 -1.083566 3 6 0 0.345486 -0.684871 -1.083877 4 6 0 1.454705 -1.146704 -0.218410 5 8 0 2.000413 0.000282 0.356260 6 1 0 -0.058200 1.325512 -1.833041 7 1 0 -0.057049 -1.324798 -1.834148 8 8 0 1.866207 2.240416 0.017729 9 8 0 1.867466 -2.239733 0.016440 10 6 0 -2.378456 -0.781076 -0.525036 11 6 0 -2.378691 0.779075 -0.525832 12 1 0 -2.340162 -1.170551 -1.533396 13 1 0 -3.309061 -1.130069 -0.089904 14 1 0 -3.309812 1.128231 -0.091884 15 1 0 -2.339941 1.167507 -1.534645 16 1 0 -1.096217 2.418950 0.237823 17 1 0 -0.279043 1.226496 2.192870 18 1 0 -0.277472 -1.225626 2.193022 19 1 0 -1.093821 -2.419509 0.238250 20 6 0 -1.256572 1.359789 0.315061 21 6 0 -0.821676 0.698112 1.433945 22 6 0 -0.820885 -0.698096 1.434083 23 6 0 -1.255435 -1.360532 0.315487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480781 0.000000 3 C 2.309970 1.370157 0.000000 4 C 2.293979 2.309907 1.480774 0.000000 5 O 1.394105 2.298268 2.298307 1.394138 0.000000 6 H 2.219911 1.065054 2.183083 3.317796 3.284381 7 H 3.317752 2.183031 1.065104 2.219849 3.284338 8 O 1.191741 2.438179 3.476123 3.420187 2.269540 9 O 3.420166 3.476064 2.438179 1.191737 2.269542 10 C 4.301313 3.143328 2.782340 3.862749 4.534501 11 C 3.862722 2.781993 3.142561 4.300937 4.534442 12 H 4.636762 3.295100 2.765981 4.016313 4.876704 13 H 5.281109 4.199589 3.813384 4.765528 5.446767 14 H 4.765590 3.812978 4.199118 5.281285 5.447164 15 H 4.016126 2.765145 3.293328 4.635449 4.876126 16 H 2.885945 2.613304 3.668665 4.407861 3.931043 17 H 2.970006 3.378998 3.844533 3.801609 3.173745 18 H 3.800080 3.843871 3.379136 2.970130 3.172587 19 H 4.406999 3.668481 2.613158 2.885058 3.929835 20 C 2.770676 2.230876 2.950297 3.730701 3.529577 21 C 2.847597 2.774823 3.100700 3.363858 3.100413 22 C 3.362931 3.100334 2.775017 2.847858 3.099864 23 C 3.730264 2.950386 2.231073 2.770493 3.529027 6 7 8 9 10 6 H 0.000000 7 H 2.650311 0.000000 8 O 2.822364 4.454112 0.000000 9 O 4.454182 2.822329 4.480149 0.000000 10 C 3.395906 2.719988 5.238432 4.522028 0.000000 11 C 2.718836 3.395290 4.522182 5.238045 1.560151 12 H 3.395213 2.307996 5.633313 4.609694 1.081641 13 H 4.431309 3.695387 6.176985 5.295196 1.084971 14 H 3.693715 4.430948 5.295295 6.177307 2.168063 15 H 2.306588 3.393063 4.610062 5.631822 2.194941 16 H 2.561554 4.403246 2.975948 5.525916 3.530758 17 H 4.033179 4.772343 3.218908 4.621590 3.978051 18 H 4.771328 4.034417 4.619600 3.219733 3.464044 19 H 4.403175 2.562835 5.524970 2.975020 2.217512 20 C 2.460003 3.642110 3.258168 4.775495 2.558845 21 C 3.413170 3.918833 3.407211 4.227498 2.906745 22 C 3.918007 3.414313 4.226272 3.407871 2.504209 23 C 3.642030 2.461369 4.774949 3.258057 1.517704 11 12 13 14 15 11 C 0.000000 12 H 2.194928 0.000000 13 H 2.168052 1.738986 0.000000 14 H 1.084992 2.881419 2.258300 0.000000 15 H 1.081704 2.338058 2.881896 1.738894 0.000000 16 H 2.217453 4.191554 4.195190 2.583538 2.500920 17 H 3.464109 4.886625 4.466034 3.796751 4.259712 18 H 3.978205 4.259568 3.796237 4.467273 4.886345 19 H 3.530673 2.500399 2.584111 4.195958 4.190782 20 C 1.517722 3.315657 3.252091 2.105948 2.152225 21 C 2.504312 3.821362 3.442592 2.950250 3.367193 22 C 2.906899 3.367098 2.949603 3.443662 3.821172 23 C 2.558797 2.151998 2.105905 3.252746 3.315136 16 17 18 19 20 16 H 0.000000 17 H 2.431446 0.000000 18 H 4.216169 2.452122 0.000000 19 H 4.838460 4.216368 2.431649 0.000000 20 C 1.074012 2.121202 3.342117 3.783581 0.000000 21 C 2.113614 1.072198 2.138486 3.350121 1.370712 22 C 3.350048 2.138552 1.072182 2.113711 2.382630 23 C 3.783632 3.342248 2.121261 1.074019 2.720322 21 22 23 21 C 0.000000 22 C 1.396208 0.000000 23 C 2.382669 1.370734 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.455679 1.146997 -0.221715 2 6 0 0.345372 0.684993 -1.085707 3 6 0 0.345380 -0.685164 -1.085647 4 6 0 1.455854 -1.146981 -0.221781 5 8 0 2.002682 0.000053 0.351727 6 1 0 -0.059074 1.325096 -1.834727 7 1 0 -0.058448 -1.325215 -1.835117 8 8 0 1.868390 2.240121 0.012797 9 8 0 1.868764 -2.240028 0.012722 10 6 0 -2.377708 -0.780679 -0.522542 11 6 0 -2.377637 0.779472 -0.523761 12 1 0 -2.341059 -1.170434 -1.530855 13 1 0 -3.307703 -1.129370 -0.085868 14 1 0 -3.308013 1.128929 -0.088460 15 1 0 -2.340379 1.167623 -1.532739 16 1 0 -1.093652 2.419300 0.237452 17 1 0 -0.273672 1.227215 2.191549 18 1 0 -0.272585 -1.224907 2.192364 19 1 0 -1.092210 -2.419159 0.239189 20 6 0 -1.254096 1.360192 0.315228 21 6 0 -0.817590 0.698732 1.433613 22 6 0 -0.817074 -0.697476 1.434129 23 6 0 -1.253495 -1.360129 0.316390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365481 0.8950466 0.6725423 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6867480879 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product1_freeze_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000248 0.000060 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610368121 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017769 -0.000033504 -0.000036215 2 6 -0.000027108 0.000027410 0.000025676 3 6 0.000025017 -0.000006396 -0.000025964 4 6 -0.000021547 0.000041976 -0.000008370 5 8 0.000042725 -0.000004238 0.000051140 6 1 0.000023420 0.000004087 -0.000031697 7 1 -0.000031982 -0.000000718 0.000034671 8 8 0.000010054 -0.000028249 0.000005516 9 8 0.000012476 0.000023647 -0.000000392 10 6 0.000024666 0.000002621 0.000018253 11 6 -0.000030033 0.000012370 -0.000009666 12 1 -0.000011310 -0.000008399 -0.000018337 13 1 0.000003139 -0.000021334 -0.000002648 14 1 0.000014882 0.000008336 0.000005847 15 1 0.000018139 0.000005835 0.000024542 16 1 -0.000001309 0.000011248 -0.000006251 17 1 0.000001711 -0.000002579 -0.000011230 18 1 0.000002967 -0.000012287 -0.000004401 19 1 -0.000016353 -0.000004689 0.000012066 20 6 -0.000041738 0.000029710 -0.000037626 21 6 0.000013334 -0.000041305 0.000019504 22 6 -0.000002789 0.000010339 0.000017935 23 6 0.000009405 -0.000013881 -0.000022352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051140 RMS 0.000021286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045011 RMS 0.000010603 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04640 0.00123 0.00842 0.01271 0.01415 Eigenvalues --- 0.01434 0.02114 0.02224 0.02352 0.02396 Eigenvalues --- 0.02777 0.03040 0.03181 0.03473 0.03671 Eigenvalues --- 0.03706 0.04711 0.04985 0.05127 0.05195 Eigenvalues --- 0.05388 0.05519 0.06002 0.06506 0.06655 Eigenvalues --- 0.07137 0.07713 0.07957 0.08626 0.09448 Eigenvalues --- 0.09939 0.10905 0.11479 0.14008 0.15334 Eigenvalues --- 0.15566 0.17127 0.19776 0.23816 0.24507 Eigenvalues --- 0.25018 0.25036 0.27254 0.32360 0.33306 Eigenvalues --- 0.33357 0.33479 0.35410 0.35411 0.36222 Eigenvalues --- 0.36444 0.36723 0.36730 0.36963 0.36965 Eigenvalues --- 0.37305 0.39401 0.42968 0.45286 0.46129 Eigenvalues --- 0.49992 1.08944 1.08966 Eigenvectors required to have negative eigenvalues: R9 R6 D99 D10 D12 1 -0.54325 -0.52745 -0.13646 0.13298 -0.13246 D88 D66 R4 D78 D96 1 0.13008 0.12783 0.12711 -0.12321 -0.12292 RFO step: Lambda0=1.802275898D-10 Lambda=-1.45645283D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027423 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79827 0.00000 0.00000 0.00000 0.00000 2.79827 R2 2.63448 0.00000 0.00000 -0.00003 -0.00003 2.63445 R3 2.25206 -0.00002 0.00000 -0.00002 -0.00002 2.25204 R4 2.58922 -0.00001 0.00000 -0.00001 -0.00001 2.58922 R5 2.01266 0.00001 0.00000 0.00002 0.00002 2.01268 R6 4.21575 0.00000 0.00000 0.00026 0.00026 4.21600 R7 2.79826 0.00001 0.00000 0.00004 0.00004 2.79830 R8 2.01275 -0.00001 0.00000 -0.00001 -0.00001 2.01275 R9 4.21612 0.00000 0.00000 -0.00025 -0.00025 4.21587 R10 2.63454 -0.00001 0.00000 -0.00005 -0.00005 2.63449 R11 2.25206 -0.00002 0.00000 -0.00002 -0.00002 2.25204 R12 4.35882 0.00001 0.00000 -0.00006 -0.00006 4.35876 R13 4.36148 -0.00001 0.00000 0.00001 0.00001 4.36149 R14 2.94826 0.00004 0.00000 0.00013 0.00013 2.94839 R15 2.04401 0.00001 0.00000 0.00003 0.00003 2.04404 R16 2.05030 0.00000 0.00000 0.00001 0.00001 2.05031 R17 2.86804 0.00000 0.00000 -0.00003 -0.00003 2.86802 R18 2.05034 -0.00001 0.00000 -0.00002 -0.00002 2.05031 R19 2.04413 -0.00001 0.00000 -0.00002 -0.00002 2.04410 R20 2.86808 -0.00002 0.00000 -0.00006 -0.00006 2.86802 R21 2.02959 0.00001 0.00000 0.00004 0.00004 2.02963 R22 2.02616 -0.00001 0.00000 -0.00003 -0.00003 2.02613 R23 2.02613 0.00000 0.00000 0.00001 0.00001 2.02614 R24 2.02960 0.00000 0.00000 0.00000 0.00000 2.02961 R25 2.59027 0.00004 0.00000 0.00010 0.00010 2.59037 R26 2.63845 -0.00001 0.00000 0.00002 0.00002 2.63847 R27 2.59031 0.00000 0.00000 -0.00002 -0.00002 2.59029 A1 1.85201 0.00004 0.00000 0.00020 0.00020 1.85220 A2 2.29250 0.00001 0.00000 0.00002 0.00002 2.29252 A3 2.13863 -0.00004 0.00000 -0.00022 -0.00022 2.13841 A4 1.88806 -0.00002 0.00000 -0.00009 -0.00009 1.88798 A5 2.10315 0.00001 0.00000 0.00001 0.00001 2.10315 A6 1.64763 0.00001 0.00000 0.00031 0.00031 1.64794 A7 2.21560 0.00001 0.00000 0.00001 0.00001 2.21560 A8 1.87825 -0.00001 0.00000 -0.00012 -0.00012 1.87813 A9 1.55827 0.00000 0.00000 0.00002 0.00002 1.55829 A10 1.88799 -0.00001 0.00000 -0.00008 -0.00008 1.88792 A11 2.21542 0.00000 0.00000 0.00001 0.00001 2.21543 A12 1.87817 0.00001 0.00000 0.00017 0.00017 1.87834 A13 2.10299 0.00001 0.00000 0.00011 0.00011 2.10310 A14 1.64734 0.00000 0.00000 -0.00008 -0.00008 1.64726 A15 1.55948 -0.00001 0.00000 -0.00017 -0.00017 1.55930 A16 1.85203 0.00004 0.00000 0.00018 0.00018 1.85220 A17 2.29252 0.00000 0.00000 0.00000 0.00000 2.29252 A18 2.13859 -0.00004 0.00000 -0.00018 -0.00018 2.13841 A19 1.93240 -0.00005 0.00000 -0.00025 -0.00025 1.93216 A20 1.81571 -0.00001 0.00000 -0.00029 -0.00029 1.81542 A21 1.81513 0.00002 0.00000 0.00041 0.00041 1.81554 A22 1.93864 0.00000 0.00000 0.00002 0.00002 1.93866 A23 1.89836 0.00001 0.00000 0.00016 0.00016 1.89852 A24 1.96296 0.00000 0.00000 0.00005 0.00005 1.96302 A25 1.86338 -0.00001 0.00000 -0.00008 -0.00008 1.86330 A26 1.93116 0.00000 0.00000 0.00001 0.00001 1.93117 A27 1.86476 -0.00001 0.00000 -0.00017 -0.00017 1.86460 A28 1.89835 0.00001 0.00000 0.00014 0.00014 1.89850 A29 1.93860 0.00001 0.00000 0.00010 0.00010 1.93870 A30 1.96300 0.00000 0.00000 -0.00001 -0.00001 1.96299 A31 1.86313 0.00000 0.00000 0.00002 0.00002 1.86315 A32 1.86478 -0.00001 0.00000 -0.00010 -0.00010 1.86468 A33 1.93139 -0.00001 0.00000 -0.00016 -0.00016 1.93124 A34 1.75236 -0.00001 0.00000 -0.00035 -0.00035 1.75201 A35 1.75248 0.00001 0.00000 0.00033 0.00033 1.75281 A36 1.63866 0.00001 0.00000 -0.00002 -0.00002 1.63864 A37 1.71720 0.00000 0.00000 0.00006 0.00006 1.71726 A38 1.70924 -0.00001 0.00000 -0.00025 -0.00025 1.70898 A39 2.03518 0.00000 0.00000 -0.00004 -0.00004 2.03514 A40 2.09686 -0.00001 0.00000 0.00004 0.00004 2.09690 A41 2.07989 0.00001 0.00000 0.00009 0.00009 2.07998 A42 2.09493 -0.00001 0.00000 -0.00008 -0.00008 2.09485 A43 2.08570 0.00000 0.00000 -0.00003 -0.00003 2.08566 A44 2.07486 0.00001 0.00000 0.00012 0.00012 2.07498 A45 2.08561 0.00001 0.00000 0.00010 0.00010 2.08571 A46 2.09502 -0.00001 0.00000 -0.00006 -0.00006 2.09496 A47 2.07489 0.00000 0.00000 -0.00006 -0.00006 2.07483 A48 1.63882 0.00000 0.00000 0.00009 0.00009 1.63891 A49 1.71683 0.00001 0.00000 0.00018 0.00018 1.71702 A50 1.70925 0.00000 0.00000 0.00002 0.00002 1.70927 A51 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 A52 2.09672 0.00000 0.00000 -0.00008 -0.00008 2.09664 A53 2.08000 -0.00001 0.00000 -0.00004 -0.00004 2.07996 D1 -0.08716 -0.00001 0.00000 -0.00007 -0.00007 -0.08724 D2 -2.84601 0.00000 0.00000 0.00010 0.00010 -2.84590 D3 1.83561 -0.00001 0.00000 -0.00010 -0.00010 1.83551 D4 3.06512 0.00000 0.00000 -0.00009 -0.00009 3.06503 D5 0.30627 0.00000 0.00000 0.00009 0.00009 0.30636 D6 -1.29529 -0.00001 0.00000 -0.00012 -0.00012 -1.29541 D7 0.14620 0.00000 0.00000 0.00019 0.00019 0.14639 D8 -3.00491 0.00000 0.00000 0.00021 0.00021 -3.00470 D9 -0.00016 0.00000 0.00000 -0.00008 -0.00008 -0.00025 D10 -2.72629 0.00000 0.00000 -0.00022 -0.00022 -2.72651 D11 1.76042 0.00001 0.00000 -0.00013 -0.00013 1.76028 D12 2.72704 -0.00001 0.00000 -0.00027 -0.00027 2.72677 D13 0.00091 -0.00001 0.00000 -0.00041 -0.00041 0.00050 D14 -1.79556 0.00000 0.00000 -0.00032 -0.00032 -1.79589 D15 -1.76113 -0.00001 0.00000 -0.00035 -0.00035 -1.76148 D16 1.79593 -0.00001 0.00000 -0.00048 -0.00048 1.79544 D17 -0.00055 0.00000 0.00000 -0.00040 -0.00040 -0.00095 D18 -2.31046 -0.00001 0.00000 -0.00054 -0.00054 -2.31100 D19 1.29116 0.00000 0.00000 -0.00030 -0.00030 1.29085 D20 -0.65786 0.00001 0.00000 -0.00017 -0.00017 -0.65803 D21 -3.06430 0.00001 0.00000 0.00033 0.00033 -3.06398 D22 1.16582 0.00001 0.00000 0.00037 0.00037 1.16619 D23 -0.94943 0.00000 0.00000 0.00032 0.00032 -0.94911 D24 -1.13302 0.00000 0.00000 0.00032 0.00032 -1.13270 D25 3.09711 0.00000 0.00000 0.00036 0.00036 3.09747 D26 0.98185 -0.00001 0.00000 0.00032 0.00032 0.98217 D27 1.11507 0.00001 0.00000 0.00031 0.00031 1.11537 D28 -0.93799 0.00000 0.00000 0.00035 0.00035 -0.93765 D29 -3.05325 0.00000 0.00000 0.00030 0.00030 -3.05295 D30 0.08743 0.00000 0.00000 0.00021 0.00021 0.08764 D31 -3.06498 0.00001 0.00000 0.00031 0.00031 -3.06467 D32 2.84527 0.00000 0.00000 0.00031 0.00031 2.84558 D33 -0.30714 0.00001 0.00000 0.00041 0.00041 -0.30673 D34 -1.83513 -0.00001 0.00000 0.00007 0.00007 -1.83505 D35 1.29565 -0.00001 0.00000 0.00017 0.00017 1.29582 D36 -1.29336 0.00000 0.00000 -0.00030 -0.00030 -1.29366 D37 2.30944 0.00000 0.00000 -0.00040 -0.00041 2.30903 D38 0.65647 0.00001 0.00000 -0.00022 -0.00022 0.65625 D39 1.13388 0.00000 0.00000 0.00024 0.00024 1.13412 D40 -3.09617 0.00000 0.00000 0.00029 0.00029 -3.09588 D41 -0.98088 0.00000 0.00000 0.00030 0.00030 -0.98058 D42 3.06496 -0.00001 0.00000 0.00016 0.00016 3.06513 D43 -1.16508 -0.00001 0.00000 0.00021 0.00021 -1.16487 D44 0.95021 -0.00002 0.00000 0.00022 0.00022 0.95043 D45 -1.11447 0.00000 0.00000 0.00026 0.00026 -1.11422 D46 0.93867 0.00000 0.00000 0.00030 0.00030 0.93897 D47 3.05396 0.00000 0.00000 0.00032 0.00032 3.05427 D48 -0.14630 0.00000 0.00000 -0.00024 -0.00024 -0.14654 D49 3.00493 -0.00001 0.00000 -0.00033 -0.00033 3.00460 D50 0.33105 -0.00001 0.00000 0.00041 0.00041 0.33146 D51 -0.32847 -0.00001 0.00000 0.00052 0.00052 -0.32795 D52 2.04499 0.00000 0.00000 -0.00060 -0.00060 2.04439 D53 -0.00057 -0.00001 0.00000 -0.00077 -0.00077 -0.00134 D54 -2.17614 0.00000 0.00000 -0.00064 -0.00064 -2.17678 D55 -0.00090 0.00000 0.00000 -0.00061 -0.00061 -0.00151 D56 -2.04645 -0.00001 0.00000 -0.00078 -0.00078 -2.04723 D57 2.06116 0.00000 0.00000 -0.00064 -0.00064 2.06051 D58 -2.06292 0.00001 0.00000 -0.00053 -0.00053 -2.06345 D59 2.17471 -0.00001 0.00000 -0.00071 -0.00071 2.17401 D60 -0.00086 0.00000 0.00000 -0.00057 -0.00057 -0.00143 D61 1.57295 0.00000 0.00000 -0.00028 -0.00028 1.57268 D62 -2.64311 0.00001 0.00000 -0.00013 -0.00013 -2.64324 D63 -0.62017 0.00000 0.00000 -0.00037 -0.00037 -0.62054 D64 -1.20586 0.00001 0.00000 0.00038 0.00038 -1.20549 D65 -2.97524 0.00000 0.00000 0.00012 0.00012 -2.97511 D66 0.56577 0.00000 0.00000 0.00044 0.00044 0.56621 D67 0.97353 0.00001 0.00000 0.00045 0.00045 0.97398 D68 -0.79585 0.00000 0.00000 0.00020 0.00020 -0.79565 D69 2.74516 0.00000 0.00000 0.00052 0.00052 2.74567 D70 2.99560 0.00000 0.00000 0.00026 0.00026 2.99586 D71 1.22623 -0.00001 0.00000 0.00001 0.00001 1.22624 D72 -1.51595 -0.00001 0.00000 0.00033 0.00033 -1.51563 D73 -1.57456 0.00001 0.00000 -0.00018 -0.00018 -1.57473 D74 2.64169 -0.00001 0.00000 -0.00042 -0.00042 2.64127 D75 0.61876 0.00000 0.00000 -0.00024 -0.00024 0.61852 D76 1.20699 0.00000 0.00000 0.00028 0.00028 1.20727 D77 2.97668 0.00000 0.00000 0.00033 0.00033 2.97701 D78 -0.56456 0.00000 0.00000 0.00058 0.00058 -0.56398 D79 -2.99445 0.00000 0.00000 0.00038 0.00038 -2.99406 D80 -1.22476 0.00000 0.00000 0.00043 0.00043 -1.22433 D81 1.51718 0.00001 0.00000 0.00069 0.00069 1.51787 D82 -0.97254 0.00000 0.00000 0.00027 0.00027 -0.97227 D83 0.79715 0.00000 0.00000 0.00032 0.00032 0.79747 D84 -2.74409 0.00000 0.00000 0.00057 0.00057 -2.74352 D85 1.75887 0.00000 0.00000 -0.00009 -0.00009 1.75878 D86 -1.13086 0.00000 0.00000 -0.00012 -0.00012 -1.13098 D87 -2.79275 0.00000 0.00000 -0.00026 -0.00026 -2.79301 D88 0.60070 0.00000 0.00000 -0.00029 -0.00029 0.60041 D89 -0.06094 0.00000 0.00000 -0.00003 -0.00003 -0.06097 D90 -2.95067 0.00000 0.00000 -0.00006 -0.00006 -2.95074 D91 -0.00021 0.00000 0.00000 -0.00005 -0.00005 -0.00026 D92 -2.89145 0.00000 0.00000 0.00007 0.00007 -2.89138 D93 2.89087 0.00000 0.00000 -0.00002 -0.00002 2.89085 D94 -0.00036 0.00000 0.00000 0.00010 0.00010 -0.00027 D95 -1.75876 0.00000 0.00000 0.00004 0.00004 -1.75872 D96 2.79271 0.00000 0.00000 -0.00006 -0.00006 2.79265 D97 0.06066 0.00000 0.00000 0.00026 0.00026 0.06092 D98 1.13109 -0.00001 0.00000 -0.00005 -0.00005 1.13104 D99 -0.60063 0.00000 0.00000 -0.00016 -0.00016 -0.60078 D100 2.95051 0.00000 0.00000 0.00016 0.00016 2.95068 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001124 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-7.273124D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4808 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3941 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1917 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3702 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0651 -DE/DX = 0.0 ! ! R6 R(2,20) 2.2309 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4808 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0651 -DE/DX = 0.0 ! ! R9 R(3,23) 2.2311 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3941 -DE/DX = 0.0 ! ! R11 R(4,9) 1.1917 -DE/DX = 0.0 ! ! R12 R(6,15) 2.3066 -DE/DX = 0.0 ! ! R13 R(7,12) 2.308 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5602 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0816 -DE/DX = 0.0 ! ! R16 R(10,13) 1.085 -DE/DX = 0.0 ! ! R17 R(10,23) 1.5177 -DE/DX = 0.0 ! ! R18 R(11,14) 1.085 -DE/DX = 0.0 ! ! R19 R(11,15) 1.0817 -DE/DX = 0.0 ! ! R20 R(11,20) 1.5177 -DE/DX = 0.0 ! ! R21 R(16,20) 1.074 -DE/DX = 0.0 ! ! R22 R(17,21) 1.0722 -DE/DX = 0.0 ! ! R23 R(18,22) 1.0722 -DE/DX = 0.0 ! ! R24 R(19,23) 1.074 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3707 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3962 -DE/DX = 0.0 ! ! R27 R(22,23) 1.3707 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1121 -DE/DX = 0.0 ! ! A2 A(2,1,8) 131.3506 -DE/DX = 0.0 ! ! A3 A(5,1,8) 122.5345 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.178 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.5014 -DE/DX = 0.0 ! ! A6 A(1,2,20) 94.4022 -DE/DX = 0.0 ! ! A7 A(3,2,6) 126.9443 -DE/DX = 0.0 ! ! A8 A(3,2,20) 107.6161 -DE/DX = 0.0 ! ! A9 A(6,2,20) 89.2822 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.1741 -DE/DX = 0.0 ! ! A11 A(2,3,7) 126.934 -DE/DX = 0.0 ! ! A12 A(2,3,23) 107.611 -DE/DX = 0.0 ! ! A13 A(4,3,7) 120.4923 -DE/DX = 0.0 ! ! A14 A(4,3,23) 94.3855 -DE/DX = 0.0 ! ! A15 A(7,3,23) 89.3514 -DE/DX = 0.0 ! ! A16 A(3,4,5) 106.1134 -DE/DX = 0.0 ! ! A17 A(3,4,9) 131.3516 -DE/DX = 0.0 ! ! A18 A(5,4,9) 122.5322 -DE/DX = 0.0 ! ! A19 A(1,5,4) 110.7186 -DE/DX = 0.0 ! ! A20 A(2,6,15) 104.0326 -DE/DX = 0.0 ! ! A21 A(3,7,12) 103.9994 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0761 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.768 -DE/DX = 0.0 ! ! A24 A(11,10,23) 112.4695 -DE/DX = 0.0 ! ! A25 A(12,10,13) 106.7638 -DE/DX = 0.0 ! ! A26 A(12,10,23) 110.6475 -DE/DX = 0.0 ! ! A27 A(13,10,23) 106.8431 -DE/DX = 0.0 ! ! A28 A(10,11,14) 108.7676 -DE/DX = 0.0 ! ! A29 A(10,11,15) 111.0734 -DE/DX = 0.0 ! ! A30 A(10,11,20) 112.4717 -DE/DX = 0.0 ! ! A31 A(14,11,15) 106.7496 -DE/DX = 0.0 ! ! A32 A(14,11,20) 106.844 -DE/DX = 0.0 ! ! A33 A(15,11,20) 110.6606 -DE/DX = 0.0 ! ! A34 A(7,12,10) 100.4028 -DE/DX = 0.0 ! ! A35 A(6,15,11) 100.4097 -DE/DX = 0.0 ! ! A36 A(2,20,11) 93.8883 -DE/DX = 0.0 ! ! A37 A(2,20,16) 98.3882 -DE/DX = 0.0 ! ! A38 A(2,20,21) 97.9322 -DE/DX = 0.0 ! ! A39 A(11,20,16) 116.6074 -DE/DX = 0.0 ! ! A40 A(11,20,21) 120.1413 -DE/DX = 0.0 ! ! A41 A(16,20,21) 119.1687 -DE/DX = 0.0 ! ! A42 A(17,21,20) 120.0306 -DE/DX = 0.0 ! ! A43 A(17,21,22) 119.5016 -DE/DX = 0.0 ! ! A44 A(20,21,22) 118.8806 -DE/DX = 0.0 ! ! A45 A(18,22,21) 119.4966 -DE/DX = 0.0 ! ! A46 A(18,22,23) 120.0357 -DE/DX = 0.0 ! ! A47 A(21,22,23) 118.8822 -DE/DX = 0.0 ! ! A48 A(3,23,10) 93.8974 -DE/DX = 0.0 ! ! A49 A(3,23,19) 98.3673 -DE/DX = 0.0 ! ! A50 A(3,23,22) 97.9326 -DE/DX = 0.0 ! ! A51 A(10,23,19) 116.6134 -DE/DX = 0.0 ! ! A52 A(10,23,22) 120.133 -DE/DX = 0.0 ! ! A53 A(19,23,22) 119.1754 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -4.994 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -163.0641 -DE/DX = 0.0 ! ! D3 D(5,1,2,20) 105.1728 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 175.6183 -DE/DX = 0.0 ! ! D5 D(8,1,2,6) 17.5482 -DE/DX = 0.0 ! ! D6 D(8,1,2,20) -74.2148 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 8.3765 -DE/DX = 0.0 ! ! D8 D(8,1,5,4) -172.1688 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0094 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -156.205 -DE/DX = 0.0 ! ! D11 D(1,2,3,23) 100.8644 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 156.2479 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) 0.0523 -DE/DX = 0.0 ! ! D14 D(6,2,3,23) -102.8783 -DE/DX = 0.0 ! ! D15 D(20,2,3,4) -100.9054 -DE/DX = 0.0 ! ! D16 D(20,2,3,7) 102.899 -DE/DX = 0.0 ! ! D17 D(20,2,3,23) -0.0316 -DE/DX = 0.0 ! ! D18 D(1,2,6,15) -132.3797 -DE/DX = 0.0 ! ! D19 D(3,2,6,15) 73.978 -DE/DX = 0.0 ! ! D20 D(20,2,6,15) -37.6928 -DE/DX = 0.0 ! ! D21 D(1,2,20,11) -175.5716 -DE/DX = 0.0 ! ! D22 D(1,2,20,16) 66.7968 -DE/DX = 0.0 ! ! D23 D(1,2,20,21) -54.3985 -DE/DX = 0.0 ! ! D24 D(3,2,20,11) -64.9171 -DE/DX = 0.0 ! ! D25 D(3,2,20,16) 177.4514 -DE/DX = 0.0 ! ! D26 D(3,2,20,21) 56.256 -DE/DX = 0.0 ! ! D27 D(6,2,20,11) 63.8886 -DE/DX = 0.0 ! ! D28 D(6,2,20,16) -53.7429 -DE/DX = 0.0 ! ! D29 D(6,2,20,21) -174.9383 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) 5.0094 -DE/DX = 0.0 ! ! D31 D(2,3,4,9) -175.6106 -DE/DX = 0.0 ! ! D32 D(7,3,4,5) 163.022 -DE/DX = 0.0 ! ! D33 D(7,3,4,9) -17.5979 -DE/DX = 0.0 ! ! D34 D(23,3,4,5) -105.145 -DE/DX = 0.0 ! ! D35 D(23,3,4,9) 74.2351 -DE/DX = 0.0 ! ! D36 D(2,3,7,12) -74.1041 -DE/DX = 0.0 ! ! D37 D(4,3,7,12) 132.3211 -DE/DX = 0.0 ! ! D38 D(23,3,7,12) 37.613 -DE/DX = 0.0 ! ! D39 D(2,3,23,10) 64.9663 -DE/DX = 0.0 ! ! D40 D(2,3,23,19) -177.3974 -DE/DX = 0.0 ! ! D41 D(2,3,23,22) -56.2002 -DE/DX = 0.0 ! ! D42 D(4,3,23,10) 175.6095 -DE/DX = 0.0 ! ! D43 D(4,3,23,19) -66.7542 -DE/DX = 0.0 ! ! D44 D(4,3,23,22) 54.443 -DE/DX = 0.0 ! ! D45 D(7,3,23,10) -63.8547 -DE/DX = 0.0 ! ! D46 D(7,3,23,19) 53.7816 -DE/DX = 0.0 ! ! D47 D(7,3,23,22) 174.9788 -DE/DX = 0.0 ! ! D48 D(3,4,5,1) -8.3822 -DE/DX = 0.0 ! ! D49 D(9,4,5,1) 172.1698 -DE/DX = 0.0 ! ! D50 D(2,6,15,11) 18.9679 -DE/DX = 0.0 ! ! D51 D(3,7,12,10) -18.8199 -DE/DX = 0.0 ! ! D52 D(12,10,11,14) 117.1692 -DE/DX = 0.0 ! ! D53 D(12,10,11,15) -0.0324 -DE/DX = 0.0 ! ! D54 D(12,10,11,20) -124.6836 -DE/DX = 0.0 ! ! D55 D(13,10,11,14) -0.0515 -DE/DX = 0.0 ! ! D56 D(13,10,11,15) -117.2531 -DE/DX = 0.0 ! ! D57 D(13,10,11,20) 118.0957 -DE/DX = 0.0 ! ! D58 D(23,10,11,14) -118.1965 -DE/DX = 0.0 ! ! D59 D(23,10,11,15) 124.6019 -DE/DX = 0.0 ! ! D60 D(23,10,11,20) -0.0493 -DE/DX = 0.0 ! ! D61 D(11,10,12,7) 90.1237 -DE/DX = 0.0 ! ! D62 D(13,10,12,7) -151.439 -DE/DX = 0.0 ! ! D63 D(23,10,12,7) -35.5332 -DE/DX = 0.0 ! ! D64 D(11,10,23,3) -69.0908 -DE/DX = 0.0 ! ! D65 D(11,10,23,19) -170.4686 -DE/DX = 0.0 ! ! D66 D(11,10,23,22) 32.4161 -DE/DX = 0.0 ! ! D67 D(12,10,23,3) 55.7789 -DE/DX = 0.0 ! ! D68 D(12,10,23,19) -45.5989 -DE/DX = 0.0 ! ! D69 D(12,10,23,22) 157.2859 -DE/DX = 0.0 ! ! D70 D(13,10,23,3) 171.6353 -DE/DX = 0.0 ! ! D71 D(13,10,23,19) 70.2576 -DE/DX = 0.0 ! ! D72 D(13,10,23,22) -86.8577 -DE/DX = 0.0 ! ! D73 D(10,11,15,6) -90.2154 -DE/DX = 0.0 ! ! D74 D(14,11,15,6) 151.3578 -DE/DX = 0.0 ! ! D75 D(20,11,15,6) 35.4521 -DE/DX = 0.0 ! ! D76 D(10,11,20,2) 69.1556 -DE/DX = 0.0 ! ! D77 D(10,11,20,16) 170.5511 -DE/DX = 0.0 ! ! D78 D(10,11,20,21) -32.3469 -DE/DX = 0.0 ! ! D79 D(14,11,20,2) -171.5693 -DE/DX = 0.0 ! ! D80 D(14,11,20,16) -70.1737 -DE/DX = 0.0 ! ! D81 D(14,11,20,21) 86.9283 -DE/DX = 0.0 ! ! D82 D(15,11,20,2) -55.7223 -DE/DX = 0.0 ! ! D83 D(15,11,20,16) 45.6732 -DE/DX = 0.0 ! ! D84 D(15,11,20,21) -157.2248 -DE/DX = 0.0 ! ! D85 D(2,20,21,17) 100.7758 -DE/DX = 0.0 ! ! D86 D(2,20,21,22) -64.7935 -DE/DX = 0.0 ! ! D87 D(11,20,21,17) -160.013 -DE/DX = 0.0 ! ! D88 D(11,20,21,22) 34.4177 -DE/DX = 0.0 ! ! D89 D(16,20,21,17) -3.4917 -DE/DX = 0.0 ! ! D90 D(16,20,21,22) -169.061 -DE/DX = 0.0 ! ! D91 D(17,21,22,18) -0.0122 -DE/DX = 0.0 ! ! D92 D(17,21,22,23) -165.6677 -DE/DX = 0.0 ! ! D93 D(20,21,22,18) 165.6347 -DE/DX = 0.0 ! ! D94 D(20,21,22,23) -0.0208 -DE/DX = 0.0 ! ! D95 D(18,22,23,3) -100.7694 -DE/DX = 0.0 ! ! D96 D(18,22,23,10) 160.0103 -DE/DX = 0.0 ! ! D97 D(18,22,23,19) 3.4757 -DE/DX = 0.0 ! ! D98 D(21,22,23,3) 64.8069 -DE/DX = 0.0 ! ! D99 D(21,22,23,10) -34.4133 -DE/DX = 0.0 ! ! D100 D(21,22,23,19) 169.052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454078 1.147274 -0.217722 2 6 0 0.345207 0.685286 -1.083566 3 6 0 0.345486 -0.684871 -1.083877 4 6 0 1.454705 -1.146704 -0.218410 5 8 0 2.000413 0.000282 0.356260 6 1 0 -0.058200 1.325512 -1.833041 7 1 0 -0.057049 -1.324798 -1.834148 8 8 0 1.866207 2.240416 0.017729 9 8 0 1.867466 -2.239733 0.016440 10 6 0 -2.378456 -0.781076 -0.525036 11 6 0 -2.378691 0.779075 -0.525832 12 1 0 -2.340162 -1.170551 -1.533396 13 1 0 -3.309061 -1.130069 -0.089904 14 1 0 -3.309812 1.128231 -0.091884 15 1 0 -2.339941 1.167507 -1.534645 16 1 0 -1.096217 2.418950 0.237823 17 1 0 -0.279043 1.226496 2.192870 18 1 0 -0.277472 -1.225626 2.193022 19 1 0 -1.093821 -2.419509 0.238250 20 6 0 -1.256572 1.359789 0.315061 21 6 0 -0.821676 0.698112 1.433945 22 6 0 -0.820885 -0.698096 1.434083 23 6 0 -1.255435 -1.360532 0.315487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480781 0.000000 3 C 2.309970 1.370157 0.000000 4 C 2.293979 2.309907 1.480774 0.000000 5 O 1.394105 2.298268 2.298307 1.394138 0.000000 6 H 2.219911 1.065054 2.183083 3.317796 3.284381 7 H 3.317752 2.183031 1.065104 2.219849 3.284338 8 O 1.191741 2.438179 3.476123 3.420187 2.269540 9 O 3.420166 3.476064 2.438179 1.191737 2.269542 10 C 4.301313 3.143328 2.782340 3.862749 4.534501 11 C 3.862722 2.781993 3.142561 4.300937 4.534442 12 H 4.636762 3.295100 2.765981 4.016313 4.876704 13 H 5.281109 4.199589 3.813384 4.765528 5.446767 14 H 4.765590 3.812978 4.199118 5.281285 5.447164 15 H 4.016126 2.765145 3.293328 4.635449 4.876126 16 H 2.885945 2.613304 3.668665 4.407861 3.931043 17 H 2.970006 3.378998 3.844533 3.801609 3.173745 18 H 3.800080 3.843871 3.379136 2.970130 3.172587 19 H 4.406999 3.668481 2.613158 2.885058 3.929835 20 C 2.770676 2.230876 2.950297 3.730701 3.529577 21 C 2.847597 2.774823 3.100700 3.363858 3.100413 22 C 3.362931 3.100334 2.775017 2.847858 3.099864 23 C 3.730264 2.950386 2.231073 2.770493 3.529027 6 7 8 9 10 6 H 0.000000 7 H 2.650311 0.000000 8 O 2.822364 4.454112 0.000000 9 O 4.454182 2.822329 4.480149 0.000000 10 C 3.395906 2.719988 5.238432 4.522028 0.000000 11 C 2.718836 3.395290 4.522182 5.238045 1.560151 12 H 3.395213 2.307996 5.633313 4.609694 1.081641 13 H 4.431309 3.695387 6.176985 5.295196 1.084971 14 H 3.693715 4.430948 5.295295 6.177307 2.168063 15 H 2.306588 3.393063 4.610062 5.631822 2.194941 16 H 2.561554 4.403246 2.975948 5.525916 3.530758 17 H 4.033179 4.772343 3.218908 4.621590 3.978051 18 H 4.771328 4.034417 4.619600 3.219733 3.464044 19 H 4.403175 2.562835 5.524970 2.975020 2.217512 20 C 2.460003 3.642110 3.258168 4.775495 2.558845 21 C 3.413170 3.918833 3.407211 4.227498 2.906745 22 C 3.918007 3.414313 4.226272 3.407871 2.504209 23 C 3.642030 2.461369 4.774949 3.258057 1.517704 11 12 13 14 15 11 C 0.000000 12 H 2.194928 0.000000 13 H 2.168052 1.738986 0.000000 14 H 1.084992 2.881419 2.258300 0.000000 15 H 1.081704 2.338058 2.881896 1.738894 0.000000 16 H 2.217453 4.191554 4.195190 2.583538 2.500920 17 H 3.464109 4.886625 4.466034 3.796751 4.259712 18 H 3.978205 4.259568 3.796237 4.467273 4.886345 19 H 3.530673 2.500399 2.584111 4.195958 4.190782 20 C 1.517722 3.315657 3.252091 2.105948 2.152225 21 C 2.504312 3.821362 3.442592 2.950250 3.367193 22 C 2.906899 3.367098 2.949603 3.443662 3.821172 23 C 2.558797 2.151998 2.105905 3.252746 3.315136 16 17 18 19 20 16 H 0.000000 17 H 2.431446 0.000000 18 H 4.216169 2.452122 0.000000 19 H 4.838460 4.216368 2.431649 0.000000 20 C 1.074012 2.121202 3.342117 3.783581 0.000000 21 C 2.113614 1.072198 2.138486 3.350121 1.370712 22 C 3.350048 2.138552 1.072182 2.113711 2.382630 23 C 3.783632 3.342248 2.121261 1.074019 2.720322 21 22 23 21 C 0.000000 22 C 1.396208 0.000000 23 C 2.382669 1.370734 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.455679 1.146997 -0.221715 2 6 0 0.345372 0.684993 -1.085707 3 6 0 0.345380 -0.685164 -1.085647 4 6 0 1.455854 -1.146981 -0.221781 5 8 0 2.002682 0.000053 0.351727 6 1 0 -0.059074 1.325096 -1.834727 7 1 0 -0.058448 -1.325215 -1.835117 8 8 0 1.868390 2.240121 0.012797 9 8 0 1.868764 -2.240028 0.012722 10 6 0 -2.377708 -0.780679 -0.522542 11 6 0 -2.377637 0.779472 -0.523761 12 1 0 -2.341059 -1.170434 -1.530855 13 1 0 -3.307703 -1.129370 -0.085868 14 1 0 -3.308013 1.128929 -0.088460 15 1 0 -2.340379 1.167623 -1.532739 16 1 0 -1.093652 2.419300 0.237452 17 1 0 -0.273672 1.227215 2.191549 18 1 0 -0.272585 -1.224907 2.192364 19 1 0 -1.092210 -2.419159 0.239189 20 6 0 -1.254096 1.360192 0.315228 21 6 0 -0.817590 0.698732 1.433613 22 6 0 -0.817074 -0.697476 1.434129 23 6 0 -1.253495 -1.360129 0.316390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365481 0.8950466 0.6725423 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46633 -20.46588 -11.35042 -11.34948 Alpha occ. eigenvalues -- -11.22470 -11.22390 -11.22311 -11.22287 -11.20312 Alpha occ. eigenvalues -- -11.20277 -11.19491 -11.19452 -1.50186 -1.43503 Alpha occ. eigenvalues -- -1.38487 -1.18286 -1.11699 -1.05028 -1.04825 Alpha occ. eigenvalues -- -0.94033 -0.88084 -0.85108 -0.83644 -0.79765 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65463 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61790 -0.60771 Alpha occ. eigenvalues -- -0.57950 -0.57133 -0.55916 -0.53479 -0.51228 Alpha occ. eigenvalues -- -0.50145 -0.48345 -0.46608 -0.45949 -0.43660 Alpha occ. eigenvalues -- -0.36232 -0.32442 Alpha virt. eigenvalues -- 0.07335 0.09473 0.18751 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27713 0.28221 0.31405 0.32338 Alpha virt. eigenvalues -- 0.32821 0.32986 0.36297 0.36591 0.36871 Alpha virt. eigenvalues -- 0.38872 0.41147 0.41332 0.42259 0.45862 Alpha virt. eigenvalues -- 0.47902 0.48370 0.56226 0.57577 0.64965 Alpha virt. eigenvalues -- 0.66598 0.68662 0.70564 0.84615 0.86099 Alpha virt. eigenvalues -- 0.87236 0.92485 0.93679 0.94054 0.96626 Alpha virt. eigenvalues -- 0.96728 0.99868 1.00621 1.02603 1.03193 Alpha virt. eigenvalues -- 1.05229 1.09012 1.09029 1.10976 1.13459 Alpha virt. eigenvalues -- 1.15774 1.16329 1.17332 1.20256 1.23271 Alpha virt. eigenvalues -- 1.27397 1.27414 1.27707 1.29187 1.30509 Alpha virt. eigenvalues -- 1.31569 1.34021 1.35603 1.36657 1.38070 Alpha virt. eigenvalues -- 1.39620 1.41432 1.45459 1.49113 1.52617 Alpha virt. eigenvalues -- 1.59563 1.62066 1.69681 1.73435 1.77576 Alpha virt. eigenvalues -- 1.83152 1.87390 1.91083 1.91430 1.94415 Alpha virt. eigenvalues -- 1.94510 1.99508 2.03819 2.04680 2.09437 Alpha virt. eigenvalues -- 2.14134 2.16337 2.42471 2.46499 2.52191 Alpha virt. eigenvalues -- 2.61853 3.24375 3.57051 3.76561 3.94607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384093 0.140811 -0.071512 -0.082715 0.189924 -0.022219 2 C 0.140811 6.011432 0.177629 -0.071517 -0.106658 0.388041 3 C -0.071512 0.177629 6.011240 0.140835 -0.106682 -0.024382 4 C -0.082715 -0.071517 0.140835 4.384157 0.189925 0.002091 5 O 0.189924 -0.106658 -0.106682 0.189925 8.630537 0.001388 6 H -0.022219 0.388041 -0.024382 0.002091 0.001388 0.374398 7 H 0.002092 -0.024403 0.388049 -0.022238 0.001388 -0.000081 8 O 0.576621 -0.083333 0.003747 -0.001264 -0.045216 -0.000966 9 O -0.001263 0.003746 -0.083327 0.576612 -0.045216 -0.000002 10 C -0.000004 -0.005426 -0.031910 0.000389 -0.000012 -0.000225 11 C 0.000391 -0.031971 -0.005455 -0.000004 -0.000012 -0.001204 12 H 0.000000 0.001096 -0.003344 0.000054 0.000000 -0.000145 13 H 0.000002 0.000032 0.001583 -0.000021 0.000000 0.000008 14 H -0.000021 0.001584 0.000032 0.000002 0.000000 0.000019 15 H 0.000055 -0.003363 0.001100 0.000000 0.000000 0.002420 16 H 0.001455 -0.011961 0.000594 -0.000045 0.000036 -0.000102 17 H 0.000660 0.000984 -0.000164 0.000058 -0.000208 -0.000006 18 H 0.000058 -0.000164 0.000986 0.000658 -0.000207 0.000000 19 H -0.000045 0.000594 -0.011972 0.001458 0.000036 -0.000008 20 C -0.016336 0.047419 -0.020855 0.001842 -0.000996 -0.009080 21 C -0.021887 -0.016627 -0.030378 0.002646 0.002764 0.000214 22 C 0.002640 -0.030422 -0.016633 -0.021863 0.002782 0.000050 23 C 0.001846 -0.020856 0.047419 -0.016340 -0.001002 0.000754 7 8 9 10 11 12 1 C 0.002092 0.576621 -0.001263 -0.000004 0.000391 0.000000 2 C -0.024403 -0.083333 0.003746 -0.005426 -0.031971 0.001096 3 C 0.388049 0.003747 -0.083327 -0.031910 -0.005455 -0.003344 4 C -0.022238 -0.001264 0.576612 0.000389 -0.000004 0.000054 5 O 0.001388 -0.045216 -0.045216 -0.000012 -0.000012 0.000000 6 H -0.000081 -0.000966 -0.000002 -0.000225 -0.001204 -0.000145 7 H 0.374466 -0.000002 -0.000964 -0.001201 -0.000226 0.002409 8 O -0.000002 8.142085 -0.000001 0.000000 0.000014 0.000000 9 O -0.000964 -0.000001 8.142074 0.000014 0.000000 0.000001 10 C -0.001201 0.000000 0.000014 5.441390 0.231115 0.387077 11 C -0.000226 0.000014 0.000000 0.231115 5.441458 -0.037064 12 H 0.002409 0.000000 0.000001 0.387077 -0.037064 0.495875 13 H 0.000019 0.000000 0.000000 0.396800 -0.042588 -0.026074 14 H 0.000008 0.000000 0.000000 -0.042574 0.396799 0.002061 15 H -0.000146 0.000001 0.000000 -0.037074 0.387055 -0.004338 16 H -0.000007 0.002107 0.000000 0.002133 -0.031455 -0.000045 17 H 0.000000 0.000296 0.000000 0.000025 0.001771 0.000001 18 H -0.000006 0.000000 0.000294 0.001770 0.000025 -0.000021 19 H -0.000103 0.000000 0.002115 -0.031443 0.002133 -0.000995 20 C 0.000753 -0.001873 0.000004 -0.062009 0.267011 0.002998 21 C 0.000049 -0.001950 0.000119 0.010140 -0.103321 -0.000346 22 C 0.000214 0.000120 -0.001948 -0.103375 0.010147 0.003982 23 C -0.009039 0.000004 -0.001877 0.267017 -0.062013 -0.046016 13 14 15 16 17 18 1 C 0.000002 -0.000021 0.000055 0.001455 0.000660 0.000058 2 C 0.000032 0.001584 -0.003363 -0.011961 0.000984 -0.000164 3 C 0.001583 0.000032 0.001100 0.000594 -0.000164 0.000986 4 C -0.000021 0.000002 0.000000 -0.000045 0.000058 0.000658 5 O 0.000000 0.000000 0.000000 0.000036 -0.000208 -0.000207 6 H 0.000008 0.000019 0.002420 -0.000102 -0.000006 0.000000 7 H 0.000019 0.000008 -0.000146 -0.000007 0.000000 -0.000006 8 O 0.000000 0.000000 0.000001 0.002107 0.000296 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000294 10 C 0.396800 -0.042574 -0.037074 0.002133 0.000025 0.001770 11 C -0.042588 0.396799 0.387055 -0.031455 0.001771 0.000025 12 H -0.026074 0.002061 -0.004338 -0.000045 0.000001 -0.000021 13 H 0.473370 -0.005575 0.002066 -0.000017 -0.000005 -0.000041 14 H -0.005575 0.473371 -0.026099 -0.001021 -0.000041 -0.000005 15 H 0.002066 -0.026099 0.495964 -0.000990 -0.000021 0.000001 16 H -0.000017 -0.001021 -0.000990 0.412488 -0.001860 -0.000031 17 H -0.000005 -0.000041 -0.000021 -0.001860 0.395679 -0.001394 18 H -0.000041 -0.000005 0.000001 -0.000031 -0.001394 0.395682 19 H -0.001019 -0.000017 -0.000045 0.000001 -0.000031 -0.001859 20 C 0.003451 -0.051832 -0.046006 0.395519 -0.035673 0.002504 21 C 0.000044 -0.000998 0.003978 -0.037546 0.401367 -0.032217 22 C -0.001007 0.000040 -0.000345 0.003349 -0.032205 0.401367 23 C -0.051853 0.003451 0.002997 0.000054 0.002503 -0.035657 19 20 21 22 23 1 C -0.000045 -0.016336 -0.021887 0.002640 0.001846 2 C 0.000594 0.047419 -0.016627 -0.030422 -0.020856 3 C -0.011972 -0.020855 -0.030378 -0.016633 0.047419 4 C 0.001458 0.001842 0.002646 -0.021863 -0.016340 5 O 0.000036 -0.000996 0.002764 0.002782 -0.001002 6 H -0.000008 -0.009080 0.000214 0.000050 0.000754 7 H -0.000103 0.000753 0.000049 0.000214 -0.009039 8 O 0.000000 -0.001873 -0.001950 0.000120 0.000004 9 O 0.002115 0.000004 0.000119 -0.001948 -0.001877 10 C -0.031443 -0.062009 0.010140 -0.103375 0.267017 11 C 0.002133 0.267011 -0.103321 0.010147 -0.062013 12 H -0.000995 0.002998 -0.000346 0.003982 -0.046016 13 H -0.001019 0.003451 0.000044 -0.001007 -0.051853 14 H -0.000017 -0.051832 -0.000998 0.000040 0.003451 15 H -0.000045 -0.046006 0.003978 -0.000345 0.002997 16 H 0.000001 0.395519 -0.037546 0.003349 0.000054 17 H -0.000031 -0.035673 0.401367 -0.032205 0.002503 18 H -0.001859 0.002504 -0.032217 0.401367 -0.035657 19 H 0.412452 0.000054 0.003349 -0.037539 0.395504 20 C 0.000054 5.483457 0.439852 -0.108433 -0.041172 21 C 0.003349 0.439852 5.308986 0.407255 -0.108415 22 C -0.037539 -0.108433 0.407255 5.309001 0.439891 23 C 0.395504 -0.041172 -0.108415 0.439891 5.483368 Mulliken charges: 1 1 C 0.915356 2 C -0.366666 3 C -0.366598 4 C 0.915280 5 O -0.712570 6 H 0.289037 7 H 0.288968 8 O -0.590389 9 O -0.590381 10 C -0.422618 11 C -0.422607 12 H 0.222833 13 H 0.250825 14 H 0.250816 15 H 0.222789 16 H 0.267346 17 H 0.268262 18 H 0.268257 19 H 0.267378 20 C -0.250599 21 C -0.227079 22 C -0.227071 23 C -0.250568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.915356 2 C -0.077630 3 C -0.077630 4 C 0.915280 5 O -0.712570 8 O -0.590389 9 O -0.590381 10 C 0.051041 11 C 0.050998 20 C 0.016746 21 C 0.041184 22 C 0.041186 23 C 0.016810 Electronic spatial extent (au): = 1863.5470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3192 Y= 0.0001 Z= -2.2657 Tot= 6.7131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1128 YY= -85.0890 ZZ= -71.4817 XY= -0.0007 XZ= -0.5001 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5516 YY= -4.5278 ZZ= 9.0795 XY= -0.0007 XZ= -0.5001 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1184 YYY= 0.0000 ZZZ= 0.4109 XYY= -31.8044 XXY= 0.0053 XXZ= -12.6555 XZZ= 9.4461 YZZ= 0.0004 YYZ= -2.8904 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.5700 YYYY= -860.9451 ZZZZ= -368.3835 XXXY= 0.0119 XXXZ= -4.7132 YYYX= -0.0101 YYYZ= 0.0047 ZZZX= 24.6940 ZZZY= 0.0214 XXYY= -394.5351 XXZZ= -276.8212 YYZZ= -179.7853 XXYZ= -0.0090 YYXZ= 2.3004 ZZXY= -0.0040 N-N= 8.246867480879D+02 E-N=-3.066525131385D+03 KE= 6.044487894224D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RHF|3-21G|C10H10O3|KR411|29-Oct-201 3|0||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,1.4540775501,1.1472744004,-0.2177217478|C,0.3452073 102,0.6852860391,-1.0835656988|C,0.3454857051,-0.6848713394,-1.0838773 481|C,1.4547052335,-1.146704341,-0.2184100662|O,2.0004134054,0.0002822 513,0.3562595318|H,-0.0581995786,1.325512466,-1.8330409239|H,-0.057049 4176,-1.3247981672,-1.8341477627|O,1.8662067593,2.2404160178,0.0177285 241|O,1.8674663509,-2.239732658,0.0164397367|C,-2.3784560639,-0.781075 5769,-0.5250360479|C,-2.3786911145,0.7790749135,-0.5258323929|H,-2.340 1616372,-1.1705505516,-1.5333961303|H,-3.3090608759,-1.1300686759,-0.0 899042637|H,-3.3098124259,1.1282306373,-0.0918840356|H,-2.3399406543,1 .1675069253,-1.5346452208|H,-1.0962165428,2.4189498364,0.2378226026|H, -0.2790429365,1.2264960176,2.1928699117|H,-0.2774718353,-1.2256258698, 2.1930221044|H,-1.0938209592,-2.4195092462,0.2382503159|C,-1.256572410 4,1.3597889426,0.3150612958|C,-0.821676494,0.6981116842,1.4339451543|C ,-0.8208848046,-0.69809641,1.4340830094|C,-1.2554353238,-1.3605323355, 0.3154874818||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6103681|RMSD= 2.811e-009|RMSF=2.129e-005|Dipole=-2.4847822,-0.0002248,-0.8952601|Qua drupole=-3.3828378,-3.3663373,6.7491752,-0.0004188,-0.3875795,-0.00222 59|PG=C01 [X(C10H10O3)]||@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 14:26:29 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product1_freeze_2_OPT+FRQ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4540775501,1.1472744004,-0.2177217478 C,0,0.3452073102,0.6852860391,-1.0835656988 C,0,0.3454857051,-0.6848713394,-1.0838773481 C,0,1.4547052335,-1.146704341,-0.2184100662 O,0,2.0004134054,0.0002822513,0.3562595318 H,0,-0.0581995786,1.325512466,-1.8330409239 H,0,-0.0570494176,-1.3247981672,-1.8341477627 O,0,1.8662067593,2.2404160178,0.0177285241 O,0,1.8674663509,-2.239732658,0.0164397367 C,0,-2.3784560639,-0.7810755769,-0.5250360479 C,0,-2.3786911145,0.7790749135,-0.5258323929 H,0,-2.3401616372,-1.1705505516,-1.5333961303 H,0,-3.3090608759,-1.1300686759,-0.0899042637 H,0,-3.3098124259,1.1282306373,-0.0918840356 H,0,-2.3399406543,1.1675069253,-1.5346452208 H,0,-1.0962165428,2.4189498364,0.2378226026 H,0,-0.2790429365,1.2264960176,2.1928699117 H,0,-0.2774718353,-1.2256258698,2.1930221044 H,0,-1.0938209592,-2.4195092462,0.2382503159 C,0,-1.2565724104,1.3597889426,0.3150612958 C,0,-0.821676494,0.6981116842,1.4339451543 C,0,-0.8208848046,-0.69809641,1.4340830094 C,0,-1.2554353238,-1.3605323355,0.3154874818 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4808 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3941 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1917 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3702 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0651 calculate D2E/DX2 analytically ! ! R6 R(2,20) 2.2309 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4808 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0651 calculate D2E/DX2 analytically ! ! R9 R(3,23) 2.2311 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3941 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.1917 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.3066 calculate D2E/DX2 analytically ! ! R13 R(7,12) 2.308 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.5602 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.085 calculate D2E/DX2 analytically ! ! R17 R(10,23) 1.5177 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.085 calculate D2E/DX2 analytically ! ! R19 R(11,15) 1.0817 calculate D2E/DX2 analytically ! ! R20 R(11,20) 1.5177 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.074 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.0722 calculate D2E/DX2 analytically ! ! R23 R(18,22) 1.0722 calculate D2E/DX2 analytically ! ! R24 R(19,23) 1.074 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.3707 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.3962 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.3707 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.1121 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 131.3506 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 122.5345 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.178 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.5014 calculate D2E/DX2 analytically ! ! A6 A(1,2,20) 94.4022 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 126.9443 calculate D2E/DX2 analytically ! ! A8 A(3,2,20) 107.6161 calculate D2E/DX2 analytically ! ! A9 A(6,2,20) 89.2822 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.1741 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 126.934 calculate D2E/DX2 analytically ! ! A12 A(2,3,23) 107.611 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 120.4923 calculate D2E/DX2 analytically ! ! A14 A(4,3,23) 94.3855 calculate D2E/DX2 analytically ! ! A15 A(7,3,23) 89.3514 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 106.1134 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 131.3516 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 122.5322 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 110.7186 calculate D2E/DX2 analytically ! ! A20 A(2,6,15) 104.0326 calculate D2E/DX2 analytically ! ! A21 A(3,7,12) 103.9994 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.0761 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 108.768 calculate D2E/DX2 analytically ! ! A24 A(11,10,23) 112.4695 calculate D2E/DX2 analytically ! ! A25 A(12,10,13) 106.7638 calculate D2E/DX2 analytically ! ! A26 A(12,10,23) 110.6475 calculate D2E/DX2 analytically ! ! A27 A(13,10,23) 106.8431 calculate D2E/DX2 analytically ! ! A28 A(10,11,14) 108.7676 calculate D2E/DX2 analytically ! ! A29 A(10,11,15) 111.0734 calculate D2E/DX2 analytically ! ! A30 A(10,11,20) 112.4717 calculate D2E/DX2 analytically ! ! A31 A(14,11,15) 106.7496 calculate D2E/DX2 analytically ! ! A32 A(14,11,20) 106.844 calculate D2E/DX2 analytically ! ! A33 A(15,11,20) 110.6606 calculate D2E/DX2 analytically ! ! A34 A(7,12,10) 100.4028 calculate D2E/DX2 analytically ! ! A35 A(6,15,11) 100.4097 calculate D2E/DX2 analytically ! ! A36 A(2,20,11) 93.8883 calculate D2E/DX2 analytically ! ! A37 A(2,20,16) 98.3882 calculate D2E/DX2 analytically ! ! A38 A(2,20,21) 97.9322 calculate D2E/DX2 analytically ! ! A39 A(11,20,16) 116.6074 calculate D2E/DX2 analytically ! ! A40 A(11,20,21) 120.1413 calculate D2E/DX2 analytically ! ! A41 A(16,20,21) 119.1687 calculate D2E/DX2 analytically ! ! A42 A(17,21,20) 120.0306 calculate D2E/DX2 analytically ! ! A43 A(17,21,22) 119.5016 calculate D2E/DX2 analytically ! ! A44 A(20,21,22) 118.8806 calculate D2E/DX2 analytically ! ! A45 A(18,22,21) 119.4966 calculate D2E/DX2 analytically ! ! A46 A(18,22,23) 120.0357 calculate D2E/DX2 analytically ! ! A47 A(21,22,23) 118.8822 calculate D2E/DX2 analytically ! ! A48 A(3,23,10) 93.8974 calculate D2E/DX2 analytically ! ! A49 A(3,23,19) 98.3673 calculate D2E/DX2 analytically ! ! A50 A(3,23,22) 97.9326 calculate D2E/DX2 analytically ! ! A51 A(10,23,19) 116.6134 calculate D2E/DX2 analytically ! ! A52 A(10,23,22) 120.133 calculate D2E/DX2 analytically ! ! A53 A(19,23,22) 119.1754 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -4.994 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -163.0641 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,20) 105.1728 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 175.6183 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,6) 17.5482 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,20) -74.2148 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 8.3765 calculate D2E/DX2 analytically ! ! D8 D(8,1,5,4) -172.1688 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0094 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) -156.205 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,23) 100.8644 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) 156.2479 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,7) 0.0523 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,23) -102.8783 calculate D2E/DX2 analytically ! ! D15 D(20,2,3,4) -100.9054 calculate D2E/DX2 analytically ! ! D16 D(20,2,3,7) 102.899 calculate D2E/DX2 analytically ! ! D17 D(20,2,3,23) -0.0316 calculate D2E/DX2 analytically ! ! D18 D(1,2,6,15) -132.3797 calculate D2E/DX2 analytically ! ! D19 D(3,2,6,15) 73.978 calculate D2E/DX2 analytically ! ! D20 D(20,2,6,15) -37.6928 calculate D2E/DX2 analytically ! ! D21 D(1,2,20,11) -175.5716 calculate D2E/DX2 analytically ! ! D22 D(1,2,20,16) 66.7968 calculate D2E/DX2 analytically ! ! D23 D(1,2,20,21) -54.3985 calculate D2E/DX2 analytically ! ! D24 D(3,2,20,11) -64.9171 calculate D2E/DX2 analytically ! ! D25 D(3,2,20,16) 177.4514 calculate D2E/DX2 analytically ! ! D26 D(3,2,20,21) 56.256 calculate D2E/DX2 analytically ! ! D27 D(6,2,20,11) 63.8886 calculate D2E/DX2 analytically ! ! D28 D(6,2,20,16) -53.7429 calculate D2E/DX2 analytically ! ! D29 D(6,2,20,21) -174.9383 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) 5.0094 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,9) -175.6106 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,5) 163.022 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,9) -17.5979 calculate D2E/DX2 analytically ! ! D34 D(23,3,4,5) -105.145 calculate D2E/DX2 analytically ! ! D35 D(23,3,4,9) 74.2351 calculate D2E/DX2 analytically ! ! D36 D(2,3,7,12) -74.1041 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,12) 132.3211 calculate D2E/DX2 analytically ! ! D38 D(23,3,7,12) 37.613 calculate D2E/DX2 analytically ! ! D39 D(2,3,23,10) 64.9663 calculate D2E/DX2 analytically ! ! D40 D(2,3,23,19) -177.3974 calculate D2E/DX2 analytically ! ! D41 D(2,3,23,22) -56.2002 calculate D2E/DX2 analytically ! ! D42 D(4,3,23,10) 175.6095 calculate D2E/DX2 analytically ! ! D43 D(4,3,23,19) -66.7542 calculate D2E/DX2 analytically ! ! D44 D(4,3,23,22) 54.443 calculate D2E/DX2 analytically ! ! D45 D(7,3,23,10) -63.8547 calculate D2E/DX2 analytically ! ! D46 D(7,3,23,19) 53.7816 calculate D2E/DX2 analytically ! ! D47 D(7,3,23,22) 174.9788 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,1) -8.3822 calculate D2E/DX2 analytically ! ! D49 D(9,4,5,1) 172.1698 calculate D2E/DX2 analytically ! ! D50 D(2,6,15,11) 18.9679 calculate D2E/DX2 analytically ! ! D51 D(3,7,12,10) -18.8199 calculate D2E/DX2 analytically ! ! D52 D(12,10,11,14) 117.1692 calculate D2E/DX2 analytically ! ! D53 D(12,10,11,15) -0.0324 calculate D2E/DX2 analytically ! ! D54 D(12,10,11,20) -124.6836 calculate D2E/DX2 analytically ! ! D55 D(13,10,11,14) -0.0515 calculate D2E/DX2 analytically ! ! D56 D(13,10,11,15) -117.2531 calculate D2E/DX2 analytically ! ! D57 D(13,10,11,20) 118.0957 calculate D2E/DX2 analytically ! ! D58 D(23,10,11,14) -118.1965 calculate D2E/DX2 analytically ! ! D59 D(23,10,11,15) 124.6019 calculate D2E/DX2 analytically ! ! D60 D(23,10,11,20) -0.0493 calculate D2E/DX2 analytically ! ! D61 D(11,10,12,7) 90.1237 calculate D2E/DX2 analytically ! ! D62 D(13,10,12,7) -151.439 calculate D2E/DX2 analytically ! ! D63 D(23,10,12,7) -35.5332 calculate D2E/DX2 analytically ! ! D64 D(11,10,23,3) -69.0908 calculate D2E/DX2 analytically ! ! D65 D(11,10,23,19) -170.4686 calculate D2E/DX2 analytically ! ! D66 D(11,10,23,22) 32.4161 calculate D2E/DX2 analytically ! ! D67 D(12,10,23,3) 55.7789 calculate D2E/DX2 analytically ! ! D68 D(12,10,23,19) -45.5989 calculate D2E/DX2 analytically ! ! D69 D(12,10,23,22) 157.2859 calculate D2E/DX2 analytically ! ! D70 D(13,10,23,3) 171.6353 calculate D2E/DX2 analytically ! ! D71 D(13,10,23,19) 70.2576 calculate D2E/DX2 analytically ! ! D72 D(13,10,23,22) -86.8577 calculate D2E/DX2 analytically ! ! D73 D(10,11,15,6) -90.2154 calculate D2E/DX2 analytically ! ! D74 D(14,11,15,6) 151.3578 calculate D2E/DX2 analytically ! ! D75 D(20,11,15,6) 35.4521 calculate D2E/DX2 analytically ! ! D76 D(10,11,20,2) 69.1556 calculate D2E/DX2 analytically ! ! D77 D(10,11,20,16) 170.5511 calculate D2E/DX2 analytically ! ! D78 D(10,11,20,21) -32.3469 calculate D2E/DX2 analytically ! ! D79 D(14,11,20,2) -171.5693 calculate D2E/DX2 analytically ! ! D80 D(14,11,20,16) -70.1737 calculate D2E/DX2 analytically ! ! D81 D(14,11,20,21) 86.9283 calculate D2E/DX2 analytically ! ! D82 D(15,11,20,2) -55.7223 calculate D2E/DX2 analytically ! ! D83 D(15,11,20,16) 45.6732 calculate D2E/DX2 analytically ! ! D84 D(15,11,20,21) -157.2248 calculate D2E/DX2 analytically ! ! D85 D(2,20,21,17) 100.7758 calculate D2E/DX2 analytically ! ! D86 D(2,20,21,22) -64.7935 calculate D2E/DX2 analytically ! ! D87 D(11,20,21,17) -160.013 calculate D2E/DX2 analytically ! ! D88 D(11,20,21,22) 34.4177 calculate D2E/DX2 analytically ! ! D89 D(16,20,21,17) -3.4917 calculate D2E/DX2 analytically ! ! D90 D(16,20,21,22) -169.061 calculate D2E/DX2 analytically ! ! D91 D(17,21,22,18) -0.0122 calculate D2E/DX2 analytically ! ! D92 D(17,21,22,23) -165.6677 calculate D2E/DX2 analytically ! ! D93 D(20,21,22,18) 165.6347 calculate D2E/DX2 analytically ! ! D94 D(20,21,22,23) -0.0208 calculate D2E/DX2 analytically ! ! D95 D(18,22,23,3) -100.7694 calculate D2E/DX2 analytically ! ! D96 D(18,22,23,10) 160.0103 calculate D2E/DX2 analytically ! ! D97 D(18,22,23,19) 3.4757 calculate D2E/DX2 analytically ! ! D98 D(21,22,23,3) 64.8069 calculate D2E/DX2 analytically ! ! D99 D(21,22,23,10) -34.4133 calculate D2E/DX2 analytically ! ! D100 D(21,22,23,19) 169.052 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 1.454078 1.147274 -0.217722 2 6 0 0.345207 0.685286 -1.083566 3 6 0 0.345486 -0.684871 -1.083877 4 6 0 1.454705 -1.146704 -0.218410 5 8 0 2.000413 0.000282 0.356260 6 1 0 -0.058200 1.325512 -1.833041 7 1 0 -0.057049 -1.324798 -1.834148 8 8 0 1.866207 2.240416 0.017729 9 8 0 1.867466 -2.239733 0.016440 10 6 0 -2.378456 -0.781076 -0.525036 11 6 0 -2.378691 0.779075 -0.525832 12 1 0 -2.340162 -1.170551 -1.533396 13 1 0 -3.309061 -1.130069 -0.089904 14 1 0 -3.309812 1.128231 -0.091884 15 1 0 -2.339941 1.167507 -1.534645 16 1 0 -1.096217 2.418950 0.237823 17 1 0 -0.279043 1.226496 2.192870 18 1 0 -0.277472 -1.225626 2.193022 19 1 0 -1.093821 -2.419509 0.238250 20 6 0 -1.256572 1.359789 0.315061 21 6 0 -0.821676 0.698112 1.433945 22 6 0 -0.820885 -0.698096 1.434083 23 6 0 -1.255435 -1.360532 0.315487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480781 0.000000 3 C 2.309970 1.370157 0.000000 4 C 2.293979 2.309907 1.480774 0.000000 5 O 1.394105 2.298268 2.298307 1.394138 0.000000 6 H 2.219911 1.065054 2.183083 3.317796 3.284381 7 H 3.317752 2.183031 1.065104 2.219849 3.284338 8 O 1.191741 2.438179 3.476123 3.420187 2.269540 9 O 3.420166 3.476064 2.438179 1.191737 2.269542 10 C 4.301313 3.143328 2.782340 3.862749 4.534501 11 C 3.862722 2.781993 3.142561 4.300937 4.534442 12 H 4.636762 3.295100 2.765981 4.016313 4.876704 13 H 5.281109 4.199589 3.813384 4.765528 5.446767 14 H 4.765590 3.812978 4.199118 5.281285 5.447164 15 H 4.016126 2.765145 3.293328 4.635449 4.876126 16 H 2.885945 2.613304 3.668665 4.407861 3.931043 17 H 2.970006 3.378998 3.844533 3.801609 3.173745 18 H 3.800080 3.843871 3.379136 2.970130 3.172587 19 H 4.406999 3.668481 2.613158 2.885058 3.929835 20 C 2.770676 2.230876 2.950297 3.730701 3.529577 21 C 2.847597 2.774823 3.100700 3.363858 3.100413 22 C 3.362931 3.100334 2.775017 2.847858 3.099864 23 C 3.730264 2.950386 2.231073 2.770493 3.529027 6 7 8 9 10 6 H 0.000000 7 H 2.650311 0.000000 8 O 2.822364 4.454112 0.000000 9 O 4.454182 2.822329 4.480149 0.000000 10 C 3.395906 2.719988 5.238432 4.522028 0.000000 11 C 2.718836 3.395290 4.522182 5.238045 1.560151 12 H 3.395213 2.307996 5.633313 4.609694 1.081641 13 H 4.431309 3.695387 6.176985 5.295196 1.084971 14 H 3.693715 4.430948 5.295295 6.177307 2.168063 15 H 2.306588 3.393063 4.610062 5.631822 2.194941 16 H 2.561554 4.403246 2.975948 5.525916 3.530758 17 H 4.033179 4.772343 3.218908 4.621590 3.978051 18 H 4.771328 4.034417 4.619600 3.219733 3.464044 19 H 4.403175 2.562835 5.524970 2.975020 2.217512 20 C 2.460003 3.642110 3.258168 4.775495 2.558845 21 C 3.413170 3.918833 3.407211 4.227498 2.906745 22 C 3.918007 3.414313 4.226272 3.407871 2.504209 23 C 3.642030 2.461369 4.774949 3.258057 1.517704 11 12 13 14 15 11 C 0.000000 12 H 2.194928 0.000000 13 H 2.168052 1.738986 0.000000 14 H 1.084992 2.881419 2.258300 0.000000 15 H 1.081704 2.338058 2.881896 1.738894 0.000000 16 H 2.217453 4.191554 4.195190 2.583538 2.500920 17 H 3.464109 4.886625 4.466034 3.796751 4.259712 18 H 3.978205 4.259568 3.796237 4.467273 4.886345 19 H 3.530673 2.500399 2.584111 4.195958 4.190782 20 C 1.517722 3.315657 3.252091 2.105948 2.152225 21 C 2.504312 3.821362 3.442592 2.950250 3.367193 22 C 2.906899 3.367098 2.949603 3.443662 3.821172 23 C 2.558797 2.151998 2.105905 3.252746 3.315136 16 17 18 19 20 16 H 0.000000 17 H 2.431446 0.000000 18 H 4.216169 2.452122 0.000000 19 H 4.838460 4.216368 2.431649 0.000000 20 C 1.074012 2.121202 3.342117 3.783581 0.000000 21 C 2.113614 1.072198 2.138486 3.350121 1.370712 22 C 3.350048 2.138552 1.072182 2.113711 2.382630 23 C 3.783632 3.342248 2.121261 1.074019 2.720322 21 22 23 21 C 0.000000 22 C 1.396208 0.000000 23 C 2.382669 1.370734 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.455679 1.146997 -0.221715 2 6 0 0.345372 0.684993 -1.085707 3 6 0 0.345380 -0.685164 -1.085647 4 6 0 1.455854 -1.146981 -0.221781 5 8 0 2.002682 0.000053 0.351727 6 1 0 -0.059074 1.325096 -1.834727 7 1 0 -0.058448 -1.325215 -1.835117 8 8 0 1.868390 2.240121 0.012797 9 8 0 1.868764 -2.240028 0.012722 10 6 0 -2.377708 -0.780679 -0.522542 11 6 0 -2.377637 0.779472 -0.523761 12 1 0 -2.341059 -1.170434 -1.530855 13 1 0 -3.307703 -1.129370 -0.085868 14 1 0 -3.308013 1.128929 -0.088460 15 1 0 -2.340379 1.167623 -1.532739 16 1 0 -1.093652 2.419300 0.237452 17 1 0 -0.273672 1.227215 2.191549 18 1 0 -0.272585 -1.224907 2.192364 19 1 0 -1.092210 -2.419159 0.239189 20 6 0 -1.254096 1.360192 0.315228 21 6 0 -0.817590 0.698732 1.433613 22 6 0 -0.817074 -0.697476 1.434129 23 6 0 -1.253495 -1.360129 0.316390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365481 0.8950466 0.6725423 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6867480879 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product1_freeze_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610368121 A.U. after 1 cycles NFock= 1 Conv=0.85D-09 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.82D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 2.94D-03 1.87D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.99D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.38D-05 3.57D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.87D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.88D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.54D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.68D-11 2.27D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.50D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.13D-13 9.96D-08. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.25D-14 3.41D-08. InvSVY: IOpt=1 It= 1 EMax= 9.16D-16 Solved reduced A of dimension 40 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.54D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-01 6.61D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.19D-02 5.10D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.18D-04 3.34D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.08D-06 3.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.38D-08 2.65D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.48D-10 3.25D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.04D-12 2.24D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 473 with 72 vectors. Isotropic polarizability for W= 0.000000 94.95 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46633 -20.46588 -11.35042 -11.34948 Alpha occ. eigenvalues -- -11.22470 -11.22390 -11.22311 -11.22287 -11.20312 Alpha occ. eigenvalues -- -11.20277 -11.19491 -11.19452 -1.50186 -1.43503 Alpha occ. eigenvalues -- -1.38487 -1.18286 -1.11699 -1.05028 -1.04825 Alpha occ. eigenvalues -- -0.94033 -0.88084 -0.85108 -0.83644 -0.79765 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65463 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61790 -0.60771 Alpha occ. eigenvalues -- -0.57950 -0.57133 -0.55916 -0.53479 -0.51228 Alpha occ. eigenvalues -- -0.50145 -0.48345 -0.46608 -0.45949 -0.43660 Alpha occ. eigenvalues -- -0.36232 -0.32442 Alpha virt. eigenvalues -- 0.07335 0.09473 0.18751 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27713 0.28221 0.31405 0.32338 Alpha virt. eigenvalues -- 0.32821 0.32986 0.36297 0.36591 0.36871 Alpha virt. eigenvalues -- 0.38872 0.41147 0.41332 0.42259 0.45862 Alpha virt. eigenvalues -- 0.47902 0.48370 0.56226 0.57577 0.64965 Alpha virt. eigenvalues -- 0.66598 0.68662 0.70564 0.84615 0.86099 Alpha virt. eigenvalues -- 0.87236 0.92485 0.93679 0.94054 0.96626 Alpha virt. eigenvalues -- 0.96728 0.99868 1.00621 1.02603 1.03193 Alpha virt. eigenvalues -- 1.05229 1.09012 1.09029 1.10976 1.13459 Alpha virt. eigenvalues -- 1.15774 1.16329 1.17332 1.20256 1.23271 Alpha virt. eigenvalues -- 1.27397 1.27414 1.27707 1.29187 1.30509 Alpha virt. eigenvalues -- 1.31569 1.34021 1.35603 1.36657 1.38070 Alpha virt. eigenvalues -- 1.39620 1.41432 1.45459 1.49113 1.52617 Alpha virt. eigenvalues -- 1.59563 1.62066 1.69681 1.73435 1.77576 Alpha virt. eigenvalues -- 1.83152 1.87390 1.91083 1.91430 1.94415 Alpha virt. eigenvalues -- 1.94510 1.99508 2.03819 2.04680 2.09437 Alpha virt. eigenvalues -- 2.14134 2.16337 2.42471 2.46499 2.52191 Alpha virt. eigenvalues -- 2.61853 3.24375 3.57051 3.76561 3.94607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384093 0.140811 -0.071512 -0.082715 0.189924 -0.022219 2 C 0.140811 6.011432 0.177629 -0.071517 -0.106658 0.388041 3 C -0.071512 0.177629 6.011240 0.140835 -0.106682 -0.024382 4 C -0.082715 -0.071517 0.140835 4.384157 0.189925 0.002091 5 O 0.189924 -0.106658 -0.106682 0.189925 8.630537 0.001388 6 H -0.022219 0.388041 -0.024382 0.002091 0.001388 0.374398 7 H 0.002092 -0.024403 0.388049 -0.022238 0.001388 -0.000081 8 O 0.576621 -0.083333 0.003747 -0.001264 -0.045216 -0.000966 9 O -0.001263 0.003746 -0.083327 0.576612 -0.045216 -0.000002 10 C -0.000004 -0.005426 -0.031910 0.000389 -0.000012 -0.000225 11 C 0.000391 -0.031971 -0.005455 -0.000004 -0.000012 -0.001204 12 H 0.000000 0.001096 -0.003344 0.000054 0.000000 -0.000145 13 H 0.000002 0.000032 0.001583 -0.000021 0.000000 0.000008 14 H -0.000021 0.001584 0.000032 0.000002 0.000000 0.000019 15 H 0.000055 -0.003363 0.001100 0.000000 0.000000 0.002420 16 H 0.001455 -0.011961 0.000594 -0.000045 0.000036 -0.000102 17 H 0.000660 0.000984 -0.000164 0.000058 -0.000208 -0.000006 18 H 0.000058 -0.000164 0.000986 0.000658 -0.000207 0.000000 19 H -0.000045 0.000594 -0.011972 0.001458 0.000036 -0.000008 20 C -0.016336 0.047419 -0.020855 0.001842 -0.000996 -0.009080 21 C -0.021887 -0.016627 -0.030378 0.002646 0.002764 0.000214 22 C 0.002640 -0.030422 -0.016633 -0.021863 0.002782 0.000050 23 C 0.001846 -0.020856 0.047419 -0.016340 -0.001002 0.000754 7 8 9 10 11 12 1 C 0.002092 0.576621 -0.001263 -0.000004 0.000391 0.000000 2 C -0.024403 -0.083333 0.003746 -0.005426 -0.031971 0.001096 3 C 0.388049 0.003747 -0.083327 -0.031910 -0.005455 -0.003344 4 C -0.022238 -0.001264 0.576612 0.000389 -0.000004 0.000054 5 O 0.001388 -0.045216 -0.045216 -0.000012 -0.000012 0.000000 6 H -0.000081 -0.000966 -0.000002 -0.000225 -0.001204 -0.000145 7 H 0.374466 -0.000002 -0.000964 -0.001201 -0.000226 0.002409 8 O -0.000002 8.142085 -0.000001 0.000000 0.000014 0.000000 9 O -0.000964 -0.000001 8.142073 0.000014 0.000000 0.000001 10 C -0.001201 0.000000 0.000014 5.441390 0.231115 0.387077 11 C -0.000226 0.000014 0.000000 0.231115 5.441458 -0.037064 12 H 0.002409 0.000000 0.000001 0.387077 -0.037064 0.495875 13 H 0.000019 0.000000 0.000000 0.396800 -0.042588 -0.026074 14 H 0.000008 0.000000 0.000000 -0.042574 0.396799 0.002061 15 H -0.000146 0.000001 0.000000 -0.037074 0.387055 -0.004338 16 H -0.000007 0.002107 0.000000 0.002133 -0.031455 -0.000045 17 H 0.000000 0.000296 0.000000 0.000025 0.001771 0.000001 18 H -0.000006 0.000000 0.000294 0.001770 0.000025 -0.000021 19 H -0.000103 0.000000 0.002115 -0.031443 0.002133 -0.000995 20 C 0.000753 -0.001873 0.000004 -0.062009 0.267011 0.002998 21 C 0.000049 -0.001950 0.000119 0.010140 -0.103321 -0.000346 22 C 0.000214 0.000120 -0.001948 -0.103375 0.010147 0.003982 23 C -0.009039 0.000004 -0.001877 0.267017 -0.062013 -0.046016 13 14 15 16 17 18 1 C 0.000002 -0.000021 0.000055 0.001455 0.000660 0.000058 2 C 0.000032 0.001584 -0.003363 -0.011961 0.000984 -0.000164 3 C 0.001583 0.000032 0.001100 0.000594 -0.000164 0.000986 4 C -0.000021 0.000002 0.000000 -0.000045 0.000058 0.000658 5 O 0.000000 0.000000 0.000000 0.000036 -0.000208 -0.000207 6 H 0.000008 0.000019 0.002420 -0.000102 -0.000006 0.000000 7 H 0.000019 0.000008 -0.000146 -0.000007 0.000000 -0.000006 8 O 0.000000 0.000000 0.000001 0.002107 0.000296 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000294 10 C 0.396800 -0.042574 -0.037074 0.002133 0.000025 0.001770 11 C -0.042588 0.396799 0.387055 -0.031455 0.001771 0.000025 12 H -0.026074 0.002061 -0.004338 -0.000045 0.000001 -0.000021 13 H 0.473370 -0.005575 0.002066 -0.000017 -0.000005 -0.000041 14 H -0.005575 0.473371 -0.026099 -0.001021 -0.000041 -0.000005 15 H 0.002066 -0.026099 0.495965 -0.000990 -0.000021 0.000001 16 H -0.000017 -0.001021 -0.000990 0.412488 -0.001860 -0.000031 17 H -0.000005 -0.000041 -0.000021 -0.001860 0.395679 -0.001394 18 H -0.000041 -0.000005 0.000001 -0.000031 -0.001394 0.395682 19 H -0.001019 -0.000017 -0.000045 0.000001 -0.000031 -0.001859 20 C 0.003451 -0.051832 -0.046006 0.395519 -0.035673 0.002504 21 C 0.000044 -0.000998 0.003978 -0.037546 0.401367 -0.032217 22 C -0.001007 0.000040 -0.000345 0.003349 -0.032205 0.401367 23 C -0.051853 0.003451 0.002997 0.000054 0.002503 -0.035657 19 20 21 22 23 1 C -0.000045 -0.016336 -0.021887 0.002640 0.001846 2 C 0.000594 0.047419 -0.016627 -0.030422 -0.020856 3 C -0.011972 -0.020855 -0.030378 -0.016633 0.047419 4 C 0.001458 0.001842 0.002646 -0.021863 -0.016340 5 O 0.000036 -0.000996 0.002764 0.002782 -0.001002 6 H -0.000008 -0.009080 0.000214 0.000050 0.000754 7 H -0.000103 0.000753 0.000049 0.000214 -0.009039 8 O 0.000000 -0.001873 -0.001950 0.000120 0.000004 9 O 0.002115 0.000004 0.000119 -0.001948 -0.001877 10 C -0.031443 -0.062009 0.010140 -0.103375 0.267017 11 C 0.002133 0.267011 -0.103321 0.010147 -0.062013 12 H -0.000995 0.002998 -0.000346 0.003982 -0.046016 13 H -0.001019 0.003451 0.000044 -0.001007 -0.051853 14 H -0.000017 -0.051832 -0.000998 0.000040 0.003451 15 H -0.000045 -0.046006 0.003978 -0.000345 0.002997 16 H 0.000001 0.395519 -0.037546 0.003349 0.000054 17 H -0.000031 -0.035673 0.401367 -0.032205 0.002503 18 H -0.001859 0.002504 -0.032217 0.401367 -0.035657 19 H 0.412452 0.000054 0.003349 -0.037539 0.395504 20 C 0.000054 5.483457 0.439852 -0.108433 -0.041172 21 C 0.003349 0.439852 5.308986 0.407255 -0.108415 22 C -0.037539 -0.108433 0.407255 5.309001 0.439891 23 C 0.395504 -0.041172 -0.108415 0.439891 5.483368 Mulliken charges: 1 1 C 0.915356 2 C -0.366666 3 C -0.366598 4 C 0.915280 5 O -0.712570 6 H 0.289037 7 H 0.288968 8 O -0.590389 9 O -0.590381 10 C -0.422618 11 C -0.422607 12 H 0.222833 13 H 0.250825 14 H 0.250816 15 H 0.222789 16 H 0.267346 17 H 0.268262 18 H 0.268257 19 H 0.267378 20 C -0.250599 21 C -0.227079 22 C -0.227071 23 C -0.250568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.915356 2 C -0.077630 3 C -0.077630 4 C 0.915280 5 O -0.712570 8 O -0.590389 9 O -0.590381 10 C 0.051041 11 C 0.050998 20 C 0.016746 21 C 0.041184 22 C 0.041186 23 C 0.016810 APT charges: 1 1 C 1.195220 2 C -0.115510 3 C -0.115514 4 C 1.195323 5 O -0.864781 6 H 0.073807 7 H 0.073768 8 O -0.769278 9 O -0.769334 10 C 0.079855 11 C 0.079850 12 H -0.005772 13 H -0.002778 14 H -0.002776 15 H -0.005805 16 H 0.038506 17 H 0.078242 18 H 0.078249 19 H 0.038572 20 C -0.004937 21 C -0.134991 22 C -0.135125 23 C -0.004791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.195220 2 C -0.041703 3 C -0.041746 4 C 1.195323 5 O -0.864781 8 O -0.769278 9 O -0.769334 10 C 0.071305 11 C 0.071269 20 C 0.033569 21 C -0.056749 22 C -0.056876 23 C 0.033781 Electronic spatial extent (au): = 1863.5470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3192 Y= 0.0001 Z= -2.2657 Tot= 6.7131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1128 YY= -85.0890 ZZ= -71.4817 XY= -0.0007 XZ= -0.5001 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5516 YY= -4.5278 ZZ= 9.0795 XY= -0.0007 XZ= -0.5001 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1184 YYY= 0.0000 ZZZ= 0.4109 XYY= -31.8043 XXY= 0.0053 XXZ= -12.6555 XZZ= 9.4461 YZZ= 0.0004 YYZ= -2.8904 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.5700 YYYY= -860.9451 ZZZZ= -368.3835 XXXY= 0.0119 XXXZ= -4.7132 YYYX= -0.0101 YYYZ= 0.0047 ZZZX= 24.6940 ZZZY= 0.0214 XXYY= -394.5351 XXZZ= -276.8212 YYZZ= -179.7853 XXYZ= -0.0090 YYXZ= 2.3004 ZZXY= -0.0040 N-N= 8.246867480879D+02 E-N=-3.066525131312D+03 KE= 6.044487893842D+02 Exact polarizability: 93.864 -0.006 108.790 0.027 0.002 82.192 Approx polarizability: 81.081 -0.010 119.003 -0.672 0.003 88.449 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 --- -643.4768 -1.9038 -0.0010 -0.0009 -0.0006 0.8913 Low frequencies --- 1.3753 64.9351 142.0873 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.7053046 27.4780034 8.8829800 Diagonal vibrational hyperpolarizability: -242.4041553 -0.0873378 9.3985351 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 -- -643.4768 64.9349 142.0873 Red. masses -- 7.6037 4.1858 7.2213 Frc consts -- 1.8550 0.0104 0.0859 IR Inten -- 36.5454 2.2400 0.6304 Raman Activ -- 83.7001 0.7501 2.3564 Depolar (P) -- 0.5920 0.7500 0.7500 Depolar (U) -- 0.7437 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.02 -0.02 0.09 -0.12 -0.08 0.03 2 6 0.26 -0.11 -0.25 0.02 0.06 0.03 -0.02 -0.17 -0.04 3 6 0.26 0.11 -0.25 -0.02 0.06 -0.03 0.02 -0.17 0.04 4 6 0.02 0.01 0.00 -0.02 -0.02 -0.09 0.12 -0.08 -0.03 5 8 0.01 0.00 0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 6 1 -0.21 0.04 0.15 0.07 0.11 0.04 -0.02 -0.23 -0.08 7 1 -0.21 -0.04 0.15 -0.07 0.11 -0.04 0.02 -0.23 0.08 8 8 -0.02 0.00 0.00 0.03 -0.05 0.18 -0.32 -0.02 0.15 9 8 -0.02 0.00 0.00 -0.03 -0.05 -0.18 0.32 -0.02 -0.15 10 6 0.01 0.00 0.01 0.00 -0.11 0.13 -0.02 0.13 -0.03 11 6 0.01 0.00 0.01 0.00 -0.11 -0.13 0.02 0.13 0.03 12 1 0.12 -0.01 0.01 -0.09 -0.28 0.19 0.08 0.16 -0.03 13 1 -0.07 0.03 -0.14 0.05 -0.04 0.28 -0.07 0.14 -0.14 14 1 -0.07 -0.03 -0.14 -0.04 -0.04 -0.28 0.07 0.14 0.14 15 1 0.12 0.01 0.01 0.09 -0.28 -0.19 -0.08 0.16 0.03 16 1 -0.11 0.06 0.11 -0.16 0.04 -0.19 0.26 0.04 -0.15 17 1 0.21 0.00 -0.14 -0.11 0.26 -0.09 0.15 0.08 -0.09 18 1 0.21 0.00 -0.14 0.11 0.26 0.09 -0.15 0.08 0.09 19 1 -0.11 -0.06 0.11 0.16 0.04 0.19 -0.26 0.04 0.15 20 6 -0.25 0.10 0.27 -0.08 0.03 -0.12 0.12 0.07 -0.07 21 6 -0.01 0.09 -0.04 -0.06 0.15 -0.05 0.07 0.09 -0.04 22 6 -0.01 -0.09 -0.04 0.06 0.15 0.05 -0.07 0.09 0.04 23 6 -0.25 -0.10 0.27 0.08 0.03 0.12 -0.12 0.06 0.07 4 5 6 A A A Frequencies -- 152.5110 191.7195 200.5112 Red. masses -- 6.9892 14.8844 2.2416 Frc consts -- 0.0958 0.3223 0.0531 IR Inten -- 6.0799 1.0254 0.8977 Raman Activ -- 0.7439 0.2318 0.6875 Depolar (P) -- 0.2358 0.3719 0.7500 Depolar (U) -- 0.3817 0.5422 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.01 -0.09 -0.01 0.05 0.00 0.03 0.00 2 6 -0.03 0.00 0.16 0.00 0.00 -0.04 0.00 0.01 0.01 3 6 -0.03 0.00 0.16 0.00 0.00 -0.04 0.00 0.01 -0.01 4 6 0.11 0.01 -0.01 -0.09 0.01 0.05 0.00 0.03 0.00 5 8 0.17 0.00 -0.06 -0.55 0.00 0.55 0.00 0.04 0.00 6 1 -0.06 -0.01 0.17 0.08 -0.01 -0.10 0.01 0.02 0.01 7 1 -0.06 0.01 0.17 0.08 0.01 -0.10 -0.01 0.02 -0.01 8 8 0.23 -0.02 -0.16 0.24 -0.06 -0.28 -0.02 0.04 -0.01 9 8 0.23 0.02 -0.16 0.24 0.07 -0.28 0.02 0.04 0.01 10 6 -0.05 0.00 -0.07 0.01 0.00 0.03 -0.13 0.02 0.13 11 6 -0.05 0.00 -0.07 0.01 0.00 0.03 0.13 0.02 -0.13 12 1 0.06 0.00 -0.06 -0.02 0.00 0.03 -0.39 -0.14 0.18 13 1 -0.10 0.00 -0.17 0.02 0.00 0.06 -0.11 0.25 0.37 14 1 -0.10 0.00 -0.17 0.02 0.00 0.05 0.11 0.25 -0.37 15 1 0.06 0.00 -0.06 -0.02 0.00 0.03 0.39 -0.15 -0.18 16 1 -0.16 0.01 0.09 0.00 0.01 0.00 0.12 -0.05 0.03 17 1 -0.35 0.00 0.17 0.10 -0.01 -0.04 -0.01 -0.10 0.03 18 1 -0.35 0.00 0.17 0.10 0.01 -0.04 0.01 -0.10 -0.03 19 1 -0.16 -0.01 0.09 0.00 -0.01 0.00 -0.12 -0.05 -0.03 20 6 -0.14 0.01 0.06 0.03 0.00 0.00 0.09 -0.05 -0.01 21 6 -0.25 0.00 0.10 0.08 0.00 -0.02 0.01 -0.08 0.01 22 6 -0.25 0.00 0.10 0.07 0.00 -0.02 -0.01 -0.08 -0.01 23 6 -0.14 -0.01 0.06 0.03 0.00 0.00 -0.09 -0.05 0.01 7 8 9 A A A Frequencies -- 260.7237 262.9913 405.2036 Red. masses -- 3.6183 3.9814 3.3759 Frc consts -- 0.1449 0.1622 0.3266 IR Inten -- 1.0025 4.2603 0.7850 Raman Activ -- 1.6041 4.9890 12.0057 Depolar (P) -- 0.7497 0.6500 0.4775 Depolar (U) -- 0.8570 0.7879 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.03 0.06 0.00 0.04 -0.03 0.00 0.05 2 6 -0.03 0.07 0.05 0.04 0.01 0.03 -0.09 -0.01 0.16 3 6 0.03 0.07 -0.05 0.04 0.00 0.02 -0.09 0.01 0.16 4 6 -0.04 0.05 -0.03 0.06 0.00 0.04 -0.03 0.00 0.05 5 8 0.00 0.04 0.00 0.06 0.00 0.02 0.05 0.00 0.02 6 1 0.02 0.08 0.02 0.08 0.00 -0.01 -0.11 0.00 0.18 7 1 -0.03 0.08 -0.02 0.08 0.01 -0.01 -0.11 0.00 0.18 8 8 0.06 0.04 0.03 0.10 -0.02 0.07 -0.03 0.02 -0.05 9 8 -0.06 0.04 -0.03 0.10 0.02 0.06 -0.03 -0.02 -0.05 10 6 0.01 -0.08 -0.06 -0.23 0.00 0.09 0.03 0.01 -0.11 11 6 0.01 -0.08 0.06 -0.23 0.00 0.09 0.03 -0.01 -0.11 12 1 0.26 -0.01 -0.07 -0.39 0.00 0.08 0.22 0.01 -0.10 13 1 -0.11 -0.11 -0.33 -0.15 -0.02 0.25 -0.06 -0.01 -0.30 14 1 0.12 -0.11 0.32 -0.14 0.01 0.27 -0.06 0.01 -0.30 15 1 -0.24 -0.01 0.07 -0.40 0.00 0.08 0.22 -0.01 -0.10 16 1 0.22 -0.10 -0.23 -0.10 0.00 -0.13 -0.17 0.03 0.09 17 1 0.20 -0.01 -0.14 0.19 0.00 -0.24 0.34 0.01 -0.21 18 1 -0.21 -0.01 0.15 0.17 0.00 -0.23 0.34 -0.01 -0.21 19 1 -0.21 -0.10 0.24 -0.11 0.00 -0.11 -0.17 -0.03 0.09 20 6 0.19 -0.09 -0.16 -0.08 -0.01 -0.10 -0.10 0.02 0.05 21 6 0.11 -0.01 -0.07 0.07 0.00 -0.15 0.18 0.00 -0.08 22 6 -0.12 -0.01 0.08 0.06 0.00 -0.15 0.18 0.00 -0.08 23 6 -0.18 -0.09 0.16 -0.09 0.00 -0.09 -0.10 -0.02 0.05 10 11 12 A A A Frequencies -- 438.4026 492.1899 594.3328 Red. masses -- 9.3416 6.0663 5.4980 Frc consts -- 1.0578 0.8658 1.1442 IR Inten -- 13.0741 1.9462 1.4407 Raman Activ -- 1.2372 9.6677 2.2535 Depolar (P) -- 0.7459 0.7500 0.7500 Depolar (U) -- 0.8545 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.09 -0.12 -0.07 0.16 -0.02 0.05 -0.03 2 6 0.18 -0.03 0.09 -0.22 0.04 0.30 -0.05 -0.06 -0.05 3 6 0.18 0.03 0.09 0.22 0.04 -0.30 0.05 -0.06 0.05 4 6 0.08 -0.02 0.09 0.12 -0.07 -0.16 0.02 0.05 0.03 5 8 0.21 0.00 0.24 0.00 -0.06 0.00 0.00 0.06 0.00 6 1 0.27 0.01 0.07 -0.19 0.20 0.41 -0.09 -0.16 -0.11 7 1 0.27 -0.01 0.07 0.19 0.20 -0.41 0.09 -0.16 0.11 8 8 -0.25 0.22 -0.25 -0.03 -0.04 -0.14 0.08 0.00 0.06 9 8 -0.25 -0.22 -0.25 0.03 -0.04 0.14 -0.08 0.00 -0.06 10 6 -0.05 0.00 0.06 0.03 0.07 0.02 0.16 0.20 0.10 11 6 -0.05 0.00 0.06 -0.03 0.07 -0.02 -0.16 0.20 -0.10 12 1 -0.20 0.00 0.06 0.05 0.06 0.03 0.20 0.15 0.13 13 1 0.02 0.00 0.21 0.03 0.07 0.01 0.18 0.13 0.08 14 1 0.02 0.00 0.21 -0.03 0.07 -0.01 -0.18 0.13 -0.08 15 1 -0.20 0.00 0.06 -0.05 0.06 -0.03 -0.20 0.15 -0.13 16 1 0.12 -0.02 -0.12 0.00 0.02 0.00 0.08 -0.08 0.07 17 1 -0.09 -0.01 0.01 -0.15 0.06 0.02 0.00 -0.04 -0.31 18 1 -0.09 0.01 0.01 0.15 0.06 -0.02 0.00 -0.04 0.31 19 1 0.12 0.02 -0.12 0.00 0.02 0.00 -0.08 -0.08 -0.07 20 6 0.04 0.00 -0.07 0.00 0.01 -0.05 -0.11 -0.06 -0.12 21 6 -0.06 0.00 -0.02 -0.07 0.01 0.00 -0.06 -0.18 -0.18 22 6 -0.06 0.00 -0.02 0.07 0.01 0.00 0.06 -0.18 0.18 23 6 0.04 0.00 -0.07 0.00 0.01 0.05 0.11 -0.06 0.12 13 14 15 A A A Frequencies -- 618.4537 636.1807 649.5928 Red. masses -- 2.7268 5.6512 4.4124 Frc consts -- 0.6145 1.3476 1.0970 IR Inten -- 0.1322 0.0798 5.3417 Raman Activ -- 3.7696 13.8115 2.0698 Depolar (P) -- 0.7500 0.2679 0.7500 Depolar (U) -- 0.8571 0.4226 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.04 -0.04 -0.05 0.04 0.15 -0.09 0.04 2 6 -0.05 -0.05 -0.03 -0.06 -0.02 0.06 0.19 0.12 -0.01 3 6 0.05 -0.05 0.03 -0.06 0.02 0.06 -0.19 0.12 0.01 4 6 0.02 0.03 0.04 -0.04 0.05 0.04 -0.15 -0.09 -0.04 5 8 0.00 0.04 0.00 0.03 0.00 -0.01 0.00 -0.10 0.00 6 1 -0.05 -0.14 -0.11 -0.14 0.01 0.14 0.38 0.28 0.03 7 1 0.05 -0.14 0.11 -0.14 -0.01 0.14 -0.38 0.28 -0.03 8 8 0.04 -0.01 0.04 0.00 -0.07 -0.01 -0.13 0.04 -0.08 9 8 -0.04 -0.01 -0.04 0.00 0.07 -0.01 0.13 0.04 0.08 10 6 -0.04 0.01 -0.01 0.16 -0.06 0.12 0.04 0.05 0.02 11 6 0.04 0.01 0.02 0.16 0.06 0.12 -0.04 0.05 -0.02 12 1 0.14 0.05 -0.02 -0.09 0.02 0.08 0.19 0.07 0.02 13 1 -0.13 0.02 -0.21 0.15 0.11 0.22 -0.02 0.02 -0.14 14 1 0.13 0.02 0.21 0.15 -0.11 0.22 0.02 0.02 0.14 15 1 -0.14 0.05 0.02 -0.09 -0.02 0.08 -0.19 0.07 -0.02 16 1 0.03 -0.02 -0.02 0.17 0.27 -0.05 0.02 -0.03 0.03 17 1 -0.48 0.07 0.27 -0.04 -0.20 -0.09 -0.25 0.02 0.02 18 1 0.48 0.07 -0.27 -0.04 0.20 -0.09 0.25 0.02 -0.02 19 1 -0.03 -0.02 0.02 0.17 -0.27 -0.05 -0.02 -0.03 -0.03 20 6 0.10 -0.03 -0.06 0.03 0.29 -0.02 0.01 -0.04 -0.08 21 6 -0.20 0.02 0.10 -0.12 0.03 -0.20 -0.12 -0.06 -0.02 22 6 0.20 0.02 -0.10 -0.12 -0.03 -0.20 0.12 -0.06 0.02 23 6 -0.10 -0.03 0.06 0.03 -0.29 -0.02 -0.01 -0.04 0.08 16 17 18 A A A Frequencies -- 684.5599 799.7505 815.9943 Red. masses -- 10.3715 8.4741 3.2338 Frc consts -- 2.8636 3.1934 1.2686 IR Inten -- 2.7324 15.1068 59.3551 Raman Activ -- 11.0757 0.5310 2.4567 Depolar (P) -- 0.1366 0.7500 0.3554 Depolar (U) -- 0.2404 0.8571 0.5244 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.35 -0.07 -0.17 -0.04 -0.26 -0.18 0.04 0.20 2 6 0.00 0.05 0.05 -0.13 0.36 -0.14 0.04 0.01 -0.04 3 6 0.00 -0.05 0.05 0.13 0.36 0.14 0.04 -0.01 -0.05 4 6 0.04 -0.35 -0.07 0.17 -0.04 0.26 -0.18 -0.04 0.20 5 8 -0.23 0.00 -0.12 0.00 -0.03 0.00 0.05 0.00 -0.13 6 1 -0.21 -0.22 -0.07 -0.04 0.31 -0.24 0.42 -0.03 -0.29 7 1 -0.21 0.22 -0.07 0.03 0.31 0.24 0.42 0.03 -0.29 8 8 0.10 0.39 0.07 -0.08 -0.22 0.00 0.05 0.01 -0.05 9 8 0.10 -0.39 0.07 0.08 -0.22 0.01 0.05 -0.01 -0.05 10 6 0.04 -0.02 0.03 0.00 0.00 0.02 0.02 0.03 0.01 11 6 0.04 0.02 0.03 0.00 0.00 -0.02 0.02 -0.03 0.01 12 1 0.01 0.02 0.01 0.05 -0.02 0.02 -0.02 0.01 0.02 13 1 0.01 0.02 0.00 -0.03 0.00 -0.03 0.03 0.03 0.04 14 1 0.01 -0.02 0.00 0.03 0.00 0.03 0.03 -0.03 0.04 15 1 0.01 -0.02 0.01 -0.05 -0.02 -0.02 -0.02 -0.01 0.02 16 1 -0.11 0.14 0.11 -0.07 0.02 0.09 -0.22 0.05 0.12 17 1 -0.05 -0.07 0.01 0.03 -0.03 -0.04 -0.22 0.04 0.14 18 1 -0.05 0.07 0.01 -0.03 -0.03 0.04 -0.22 -0.04 0.14 19 1 -0.11 -0.14 0.11 0.07 0.02 -0.09 -0.22 -0.05 0.12 20 6 -0.02 0.11 0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 21 6 -0.02 0.00 -0.06 0.01 -0.03 -0.02 0.04 -0.01 -0.01 22 6 -0.02 0.00 -0.06 -0.01 -0.03 0.02 0.04 0.01 -0.01 23 6 -0.02 -0.11 0.01 -0.02 0.00 0.02 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 832.0367 844.5802 862.1623 Red. masses -- 1.4296 7.7653 3.5192 Frc consts -- 0.5831 3.2635 1.5413 IR Inten -- 20.8275 0.2411 2.7060 Raman Activ -- 8.0351 13.4925 19.8554 Depolar (P) -- 0.2256 0.7500 0.0035 Depolar (U) -- 0.3682 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.06 0.34 -0.04 -0.32 0.00 0.00 0.00 2 6 0.02 -0.03 0.01 -0.15 -0.02 0.19 0.00 -0.02 0.01 3 6 0.02 0.03 0.01 0.15 -0.02 -0.19 0.00 0.02 0.01 4 6 -0.06 -0.02 0.06 -0.34 -0.04 0.32 0.00 0.00 0.00 5 8 0.00 0.00 -0.05 0.00 -0.01 0.00 -0.01 0.00 0.00 6 1 -0.16 -0.01 0.12 -0.33 -0.05 0.27 -0.23 0.03 0.18 7 1 -0.16 0.01 0.12 0.33 -0.05 -0.27 -0.23 -0.03 0.18 8 8 0.03 0.01 -0.01 -0.08 0.04 0.09 0.00 0.00 0.00 9 8 0.03 -0.01 -0.01 0.08 0.04 -0.09 0.00 0.00 0.00 10 6 0.00 -0.02 -0.01 0.03 0.00 0.00 0.15 0.20 0.10 11 6 0.00 0.02 -0.01 -0.03 0.00 0.00 0.15 -0.20 0.10 12 1 0.00 -0.04 0.00 -0.04 -0.02 0.01 0.03 0.16 0.11 13 1 0.00 0.00 0.01 0.07 -0.01 0.08 0.18 0.21 0.16 14 1 0.00 0.00 0.01 -0.07 -0.01 -0.08 0.18 -0.21 0.16 15 1 0.00 0.04 0.00 0.04 -0.02 -0.01 0.02 -0.16 0.11 16 1 0.41 -0.13 -0.29 0.00 0.01 0.00 -0.31 -0.14 -0.13 17 1 0.35 -0.02 -0.22 0.05 0.00 0.00 -0.08 0.09 -0.11 18 1 0.35 0.02 -0.22 -0.04 0.00 0.00 -0.08 -0.09 -0.11 19 1 0.41 0.13 -0.29 0.01 0.01 -0.01 -0.31 0.14 -0.13 20 6 0.01 -0.05 -0.01 -0.01 0.01 0.01 -0.08 -0.16 -0.06 21 6 -0.05 0.02 0.03 0.00 0.02 0.02 -0.04 0.00 -0.07 22 6 -0.05 -0.02 0.03 0.00 0.02 -0.02 -0.04 0.00 -0.07 23 6 0.01 0.05 -0.01 0.01 0.01 -0.01 -0.08 0.16 -0.06 22 23 24 A A A Frequencies -- 886.9183 932.1649 952.8800 Red. masses -- 1.2230 7.8989 1.7338 Frc consts -- 0.5668 4.0439 0.9275 IR Inten -- 24.1124 1.4332 7.0987 Raman Activ -- 5.7893 5.1575 3.1560 Depolar (P) -- 0.6530 0.6499 0.7500 Depolar (U) -- 0.7901 0.7878 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 -0.07 -0.09 -0.01 0.00 0.01 2 6 0.00 0.01 0.00 0.30 -0.02 0.28 0.01 0.02 -0.01 3 6 0.00 -0.01 0.00 0.29 0.02 0.28 -0.01 0.02 0.01 4 6 0.01 0.00 -0.01 0.01 0.07 -0.09 0.01 0.00 -0.01 5 8 0.00 0.00 0.00 -0.31 0.00 -0.26 0.00 0.00 0.00 6 1 0.21 -0.03 -0.15 0.38 -0.18 0.13 0.03 0.02 -0.02 7 1 0.21 0.03 -0.15 0.39 0.18 0.13 -0.02 0.02 0.02 8 8 0.00 0.00 0.00 -0.07 -0.09 -0.03 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.07 0.09 -0.03 0.00 0.00 0.00 10 6 -0.02 0.03 0.08 -0.01 0.00 -0.01 0.13 0.00 0.04 11 6 -0.02 -0.02 0.08 -0.01 0.00 -0.01 -0.13 0.00 -0.03 12 1 0.35 0.33 -0.02 -0.09 -0.07 0.01 -0.02 -0.08 0.06 13 1 -0.10 -0.24 -0.31 0.02 0.04 0.09 0.21 -0.04 0.18 14 1 -0.10 0.24 -0.31 0.02 -0.04 0.09 -0.21 -0.04 -0.18 15 1 0.35 -0.33 -0.02 -0.09 0.07 0.01 0.02 -0.08 -0.06 16 1 0.04 0.00 -0.08 -0.05 0.01 0.03 0.48 -0.11 -0.29 17 1 0.11 -0.06 -0.07 -0.01 0.01 0.00 0.19 -0.10 0.05 18 1 0.11 0.06 -0.07 -0.01 -0.01 0.00 -0.19 -0.10 -0.05 19 1 0.04 0.00 -0.08 -0.05 -0.01 0.03 -0.48 -0.11 0.29 20 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.03 -0.02 0.02 21 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 0.11 22 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.03 -0.11 23 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.02 -0.02 25 26 27 A A A Frequencies -- 960.9707 962.0422 1013.9936 Red. masses -- 2.3689 1.2660 7.5607 Frc consts -- 1.2889 0.6903 4.5802 IR Inten -- 0.6025 69.5034 95.6913 Raman Activ -- 3.0651 10.5236 0.2210 Depolar (P) -- 0.7498 0.4153 0.7500 Depolar (U) -- 0.8570 0.5869 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.02 0.00 -0.03 -0.01 -0.12 -0.03 2 6 0.02 0.01 0.00 -0.03 0.02 0.00 0.15 -0.05 0.12 3 6 -0.02 0.01 0.00 -0.03 -0.02 0.00 -0.15 -0.05 -0.12 4 6 0.01 0.00 0.02 0.02 0.00 -0.03 0.01 -0.12 0.03 5 8 0.00 0.01 0.00 0.01 0.00 0.02 0.00 0.55 0.00 6 1 -0.04 0.06 0.07 0.37 -0.08 -0.32 0.26 0.27 0.34 7 1 0.05 0.06 -0.08 0.37 0.08 -0.32 -0.26 0.27 -0.34 8 8 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 0.02 9 8 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 -0.02 10 6 -0.08 0.05 -0.09 0.05 0.00 -0.01 0.00 -0.01 0.01 11 6 0.08 0.05 0.09 0.05 0.00 -0.01 0.00 -0.01 -0.01 12 1 -0.27 0.20 -0.16 -0.09 -0.17 0.05 0.06 -0.02 0.02 13 1 -0.07 0.18 0.01 0.03 0.20 0.12 -0.01 -0.04 -0.04 14 1 0.07 0.17 0.00 0.03 -0.21 0.12 0.01 -0.04 0.04 15 1 0.27 0.21 0.16 -0.09 0.17 0.05 -0.06 -0.02 -0.02 16 1 0.09 -0.22 -0.31 -0.04 0.00 0.02 0.05 0.03 0.03 17 1 0.13 0.20 -0.21 0.32 -0.06 -0.19 -0.02 -0.02 -0.01 18 1 -0.12 0.20 0.20 0.32 0.06 -0.19 0.02 -0.02 0.01 19 1 -0.09 -0.22 0.31 -0.04 0.00 0.02 -0.05 0.03 -0.03 20 6 -0.10 -0.16 0.00 -0.05 0.00 0.01 0.01 0.03 0.00 21 6 -0.04 0.07 0.01 -0.04 -0.01 0.03 -0.02 -0.01 -0.01 22 6 0.04 0.07 -0.01 -0.04 0.01 0.03 0.02 -0.01 0.01 23 6 0.10 -0.16 0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 28 29 30 A A A Frequencies -- 1072.5707 1073.5333 1105.5265 Red. masses -- 2.8684 1.5574 2.1433 Frc consts -- 1.9442 1.0575 1.5433 IR Inten -- 9.6946 16.0002 31.0088 Raman Activ -- 8.8590 8.9924 0.0222 Depolar (P) -- 0.2977 0.7494 0.7500 Depolar (U) -- 0.4588 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.05 -0.03 0.04 -0.04 0.03 -0.04 2 6 -0.01 -0.01 0.01 -0.07 0.01 0.01 0.07 -0.02 0.00 3 6 -0.01 0.01 0.01 0.07 0.01 -0.01 -0.07 -0.02 0.00 4 6 0.00 0.00 -0.01 -0.05 -0.03 -0.04 0.04 0.03 0.04 5 8 0.00 0.00 0.01 0.00 0.06 0.00 0.00 -0.03 0.00 6 1 0.03 -0.09 -0.09 0.38 -0.14 -0.39 -0.22 0.14 0.30 7 1 0.00 0.08 -0.05 -0.38 -0.15 0.39 0.22 0.14 -0.30 8 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 0.18 -0.05 0.05 0.02 -0.02 0.06 0.04 0.07 11 6 -0.04 -0.17 -0.05 -0.05 0.03 0.02 -0.06 0.04 -0.07 12 1 -0.20 0.24 -0.08 -0.15 0.02 -0.03 0.10 0.06 0.07 13 1 -0.05 0.25 -0.02 0.10 0.05 0.12 0.01 0.06 -0.03 14 1 -0.06 -0.24 -0.03 -0.10 0.06 -0.12 -0.01 0.06 0.03 15 1 -0.18 -0.24 -0.08 0.15 0.03 0.03 -0.10 0.06 -0.07 16 1 0.03 0.11 -0.43 -0.28 -0.01 0.10 -0.21 -0.07 0.07 17 1 0.04 0.13 0.13 -0.07 0.03 0.12 -0.32 0.11 0.32 18 1 0.04 -0.13 0.12 0.07 0.03 -0.12 0.32 0.11 -0.32 19 1 0.05 -0.11 -0.44 0.27 -0.01 -0.08 0.21 -0.07 -0.07 20 6 0.01 0.14 -0.02 0.01 -0.06 -0.02 0.01 -0.11 0.00 21 6 0.05 0.13 0.11 0.05 0.03 0.03 0.13 0.05 0.04 22 6 0.05 -0.12 0.10 -0.05 0.03 -0.03 -0.13 0.05 -0.04 23 6 0.01 -0.14 -0.02 -0.01 -0.06 0.02 -0.01 -0.11 0.00 31 32 33 A A A Frequencies -- 1119.9482 1148.3990 1164.4524 Red. masses -- 1.3558 1.5188 1.4039 Frc consts -- 1.0020 1.1801 1.1216 IR Inten -- 5.4681 0.3595 18.3557 Raman Activ -- 1.4114 0.9240 18.1448 Depolar (P) -- 0.1767 0.7500 0.3006 Depolar (U) -- 0.3003 0.8571 0.4623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.02 0.02 -0.02 0.05 -0.02 0.03 2 6 0.02 0.04 -0.02 0.01 -0.02 0.03 -0.03 0.07 -0.02 3 6 0.02 -0.04 -0.02 -0.01 -0.02 -0.03 -0.03 -0.07 -0.02 4 6 0.00 0.00 0.02 0.02 0.02 0.02 0.05 0.02 0.03 5 8 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.05 0.00 -0.04 6 1 -0.04 0.27 0.21 0.17 0.01 -0.04 0.25 0.54 0.22 7 1 -0.04 -0.27 0.21 -0.17 0.01 0.04 0.25 -0.54 0.22 8 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 9 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 10 6 -0.02 0.05 -0.02 -0.02 0.02 0.10 0.02 -0.03 0.01 11 6 -0.02 -0.05 -0.02 0.02 0.02 -0.10 0.02 0.03 0.02 12 1 -0.08 0.12 -0.05 0.25 0.07 0.08 0.04 -0.07 0.03 13 1 0.02 -0.03 0.01 -0.14 -0.03 -0.20 -0.02 0.05 -0.01 14 1 0.02 0.03 0.01 0.14 -0.03 0.20 -0.02 -0.05 -0.01 15 1 -0.08 -0.12 -0.05 -0.25 0.07 -0.08 0.04 0.07 0.03 16 1 -0.30 0.11 0.29 -0.24 0.01 0.12 0.09 -0.03 -0.20 17 1 0.33 -0.14 -0.15 0.45 -0.07 -0.18 -0.09 0.10 0.04 18 1 0.33 0.14 -0.15 -0.45 -0.07 0.18 -0.09 -0.10 0.04 19 1 -0.30 -0.11 0.29 0.24 0.01 -0.13 0.09 0.03 -0.20 20 6 0.07 0.02 -0.02 0.00 -0.04 0.00 -0.05 0.01 -0.01 21 6 -0.05 -0.01 0.03 -0.03 0.03 0.08 0.02 0.02 0.01 22 6 -0.05 0.01 0.03 0.03 0.03 -0.08 0.02 -0.02 0.01 23 6 0.07 -0.02 -0.02 0.00 -0.04 0.00 -0.05 -0.01 -0.01 34 35 36 A A A Frequencies -- 1167.1888 1181.8289 1186.0039 Red. masses -- 2.3999 1.8477 1.6198 Frc consts -- 1.9263 1.5205 1.3424 IR Inten -- 64.6228 1.5887 1.9335 Raman Activ -- 0.9654 9.7962 1.3207 Depolar (P) -- 0.7498 0.3945 0.7499 Depolar (U) -- 0.8570 0.5658 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.09 -0.12 -0.01 0.01 0.00 -0.01 0.01 0.00 2 6 0.05 -0.05 0.12 0.01 -0.01 0.00 0.04 -0.01 -0.02 3 6 -0.05 -0.05 -0.12 0.01 0.01 0.00 -0.04 -0.01 0.02 4 6 0.10 0.09 0.12 -0.01 -0.01 0.00 0.01 0.01 0.00 5 8 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 6 1 0.60 0.14 -0.02 -0.09 -0.10 -0.01 -0.20 0.07 0.18 7 1 -0.61 0.14 0.02 -0.09 0.10 -0.01 0.19 0.08 -0.18 8 8 0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.02 -0.01 -0.05 0.03 -0.11 0.03 0.07 0.00 -0.08 11 6 -0.02 -0.01 0.05 0.03 0.11 0.03 -0.07 0.00 0.08 12 1 -0.14 -0.03 -0.04 0.07 -0.08 0.02 -0.23 -0.11 -0.04 13 1 0.07 0.01 0.08 0.09 -0.25 0.04 0.16 0.09 0.21 14 1 -0.07 0.01 -0.08 0.09 0.25 0.04 -0.16 0.10 -0.21 15 1 0.14 -0.04 0.04 0.07 0.08 0.02 0.23 -0.11 0.04 16 1 0.05 0.02 -0.05 -0.42 0.07 -0.11 -0.32 0.08 0.24 17 1 -0.11 -0.01 0.04 0.08 0.37 -0.15 0.23 -0.03 -0.16 18 1 0.11 -0.01 -0.04 0.08 -0.37 -0.15 -0.23 -0.03 0.16 19 1 -0.06 0.02 0.05 -0.43 -0.07 -0.11 0.32 0.08 -0.24 20 6 0.01 0.03 -0.01 -0.01 0.01 -0.08 0.09 -0.01 -0.05 21 6 0.00 -0.02 -0.03 0.00 0.11 0.07 -0.06 0.01 0.02 22 6 0.00 -0.02 0.03 0.00 -0.11 0.07 0.06 0.01 -0.02 23 6 -0.01 0.03 0.01 -0.01 -0.01 -0.08 -0.09 -0.01 0.05 37 38 39 A A A Frequencies -- 1301.8346 1310.5089 1324.8997 Red. masses -- 1.2275 2.4323 1.4235 Frc consts -- 1.2257 2.4612 1.4722 IR Inten -- 1.7891 235.2117 84.1677 Raman Activ -- 12.0396 49.6248 2.6717 Depolar (P) -- 0.7500 0.2578 0.2465 Depolar (U) -- 0.8571 0.4100 0.3955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.14 -0.08 0.12 0.08 -0.04 0.08 2 6 -0.01 0.00 0.00 -0.07 -0.05 -0.03 -0.02 -0.02 -0.03 3 6 0.01 0.00 0.00 -0.07 0.05 -0.03 -0.02 0.02 -0.03 4 6 0.00 0.00 0.00 0.14 0.08 0.12 0.08 0.04 0.08 5 8 0.00 0.00 0.00 -0.09 0.00 -0.08 -0.05 0.00 -0.05 6 1 0.05 -0.01 -0.03 -0.02 -0.18 -0.16 -0.14 -0.14 -0.06 7 1 -0.05 -0.01 0.03 -0.02 0.18 -0.16 -0.14 0.14 -0.06 8 8 0.00 0.00 0.00 -0.02 0.03 -0.02 -0.01 0.01 -0.01 9 8 0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 10 6 0.01 -0.01 0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 11 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 12 1 0.02 -0.04 0.02 -0.11 0.19 -0.08 0.14 -0.25 0.10 13 1 0.03 -0.09 0.00 0.05 -0.05 0.04 -0.02 -0.02 -0.03 14 1 -0.03 -0.09 0.00 0.05 0.05 0.04 -0.02 0.02 -0.03 15 1 -0.02 -0.03 -0.02 -0.11 -0.19 -0.08 0.14 0.25 0.10 16 1 0.29 -0.05 0.46 0.18 -0.02 0.31 -0.26 0.02 -0.29 17 1 -0.07 0.35 -0.21 -0.06 0.37 -0.22 0.09 -0.38 0.20 18 1 0.07 0.35 0.21 -0.06 -0.37 -0.22 0.09 0.38 0.20 19 1 -0.29 -0.06 -0.46 0.18 0.02 0.31 -0.26 -0.02 -0.29 20 6 0.03 -0.04 0.06 0.02 -0.01 0.03 0.01 0.00 -0.01 21 6 -0.01 0.04 -0.03 -0.02 0.04 -0.02 0.00 -0.02 0.01 22 6 0.01 0.04 0.03 -0.02 -0.04 -0.02 0.00 0.02 0.01 23 6 -0.03 -0.04 -0.06 0.02 0.01 0.03 0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 1381.9786 1411.6073 1430.0426 Red. masses -- 1.1092 1.7966 1.0827 Frc consts -- 1.2482 2.1093 1.3046 IR Inten -- 4.0164 17.9480 1.2349 Raman Activ -- 10.0015 39.7126 5.5597 Depolar (P) -- 0.6899 0.2820 0.7499 Depolar (U) -- 0.8165 0.4400 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 2 6 0.02 0.01 -0.01 0.02 0.03 -0.02 0.00 0.01 0.01 3 6 0.02 -0.01 -0.01 0.02 -0.03 -0.02 0.00 0.01 -0.01 4 6 0.00 0.00 0.01 0.01 0.01 0.03 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.09 -0.04 0.01 -0.18 -0.10 -0.02 0.00 -0.06 -0.04 7 1 -0.09 0.04 0.01 -0.18 0.10 -0.02 0.00 -0.06 0.04 8 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 10 6 -0.02 0.00 0.04 0.05 -0.09 0.02 0.03 0.00 -0.04 11 6 -0.02 0.00 0.04 0.06 0.09 0.02 -0.03 0.00 0.04 12 1 0.18 -0.22 0.13 -0.26 0.45 -0.20 0.13 -0.45 0.13 13 1 -0.30 0.43 -0.23 -0.12 0.25 -0.09 -0.18 0.45 -0.13 14 1 -0.30 -0.43 -0.23 -0.13 -0.26 -0.09 0.18 0.45 0.12 15 1 0.18 0.22 0.13 -0.26 -0.44 -0.19 -0.14 -0.45 -0.13 16 1 0.01 0.03 0.14 0.02 0.00 0.04 0.03 -0.01 0.01 17 1 -0.03 0.16 -0.09 0.05 -0.13 0.10 0.00 0.03 -0.01 18 1 -0.02 -0.16 -0.09 0.05 0.13 0.10 0.00 0.03 0.01 19 1 0.01 -0.03 0.14 0.02 0.00 0.04 -0.03 -0.01 -0.01 20 6 0.03 0.01 -0.03 -0.08 0.00 -0.07 -0.02 0.00 0.02 21 6 -0.01 0.01 0.00 0.04 -0.07 0.07 0.01 0.00 0.01 22 6 -0.01 -0.01 0.00 0.04 0.07 0.07 -0.01 0.00 -0.01 23 6 0.03 -0.01 -0.03 -0.08 0.00 -0.07 0.02 0.00 -0.02 43 44 45 A A A Frequencies -- 1457.0103 1517.2829 1533.1839 Red. masses -- 1.6117 1.3733 1.4124 Frc consts -- 2.0158 1.8628 1.9561 IR Inten -- 0.0003 5.6866 2.7835 Raman Activ -- 0.5621 0.2053 0.5705 Depolar (P) -- 0.7500 0.7497 0.7499 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.07 -0.10 0.01 0.00 0.01 -0.01 0.00 -0.01 3 6 0.10 -0.07 0.10 -0.01 0.00 -0.01 0.01 0.00 0.01 4 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.26 0.58 0.24 -0.01 -0.02 -0.01 0.02 0.02 0.00 7 1 -0.26 0.58 -0.24 0.01 -0.02 0.01 -0.02 0.02 0.00 8 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.01 -0.01 -0.07 0.09 -0.05 0.04 -0.01 0.03 11 6 0.01 0.01 0.01 0.07 0.09 0.05 -0.04 -0.01 -0.03 12 1 0.03 -0.08 0.03 0.21 -0.40 0.15 -0.03 0.07 0.00 13 1 -0.02 0.03 -0.01 0.20 -0.41 0.14 -0.03 0.06 -0.05 14 1 0.02 0.03 0.01 -0.20 -0.41 -0.14 0.03 0.06 0.05 15 1 -0.03 -0.08 -0.03 -0.21 -0.40 -0.15 0.03 0.07 0.00 16 1 0.02 0.00 0.00 -0.09 -0.02 -0.11 -0.25 0.03 -0.39 17 1 0.01 -0.02 0.01 -0.02 0.11 -0.04 -0.09 0.42 -0.26 18 1 -0.01 -0.02 -0.01 0.02 0.11 0.04 0.09 0.42 0.26 19 1 -0.02 0.00 0.00 0.09 -0.02 0.11 0.25 0.03 0.39 20 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.07 0.02 0.08 21 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.06 0.01 22 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.06 -0.01 23 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 0.02 -0.08 46 47 48 A A A Frequencies -- 1549.2112 1606.6197 1653.2333 Red. masses -- 2.4011 1.7329 1.1182 Frc consts -- 3.3953 2.6355 1.8008 IR Inten -- 40.8574 5.1443 7.5738 Raman Activ -- 84.5995 2.3647 19.2105 Depolar (P) -- 0.3086 0.7368 0.7500 Depolar (U) -- 0.4717 0.8485 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.19 -0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 3 6 0.04 -0.19 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 -0.15 -0.13 0.04 0.03 0.05 0.01 0.00 0.00 7 1 -0.32 0.15 -0.13 0.04 -0.03 0.05 -0.01 0.00 0.00 8 8 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.07 -0.01 0.01 0.03 0.01 -0.04 -0.04 -0.03 11 6 0.00 -0.07 -0.01 0.01 -0.03 0.01 0.03 -0.04 0.03 12 1 0.08 -0.24 0.11 0.09 -0.15 0.09 0.44 0.21 -0.08 13 1 0.17 -0.30 0.07 0.07 -0.11 0.02 0.10 0.24 0.42 14 1 0.17 0.31 0.07 0.07 0.11 0.02 -0.10 0.23 -0.42 15 1 0.08 0.24 0.11 0.09 0.15 0.09 -0.44 0.21 0.08 16 1 0.21 0.04 0.07 0.28 0.00 0.44 0.02 0.01 0.03 17 1 -0.02 0.18 -0.12 0.10 -0.25 0.24 -0.01 0.09 -0.03 18 1 -0.02 -0.18 -0.12 0.10 0.26 0.24 0.01 0.10 0.03 19 1 0.21 -0.04 0.07 0.28 0.00 0.44 -0.02 0.01 -0.03 20 6 -0.06 0.06 -0.03 -0.07 0.00 -0.11 0.00 0.01 -0.02 21 6 0.01 -0.08 0.04 0.02 0.09 0.03 0.01 -0.02 0.03 22 6 0.01 0.08 0.04 0.02 -0.09 0.03 -0.01 -0.02 -0.03 23 6 -0.06 -0.06 -0.03 -0.07 0.00 -0.11 0.00 0.01 0.02 49 50 51 A A A Frequencies -- 1661.4413 1685.2227 1721.7305 Red. masses -- 2.7351 1.2841 2.9342 Frc consts -- 4.4483 2.1487 5.1247 IR Inten -- 12.8118 4.9436 12.9216 Raman Activ -- 16.8013 18.4870 7.8276 Depolar (P) -- 0.5642 0.6610 0.7500 Depolar (U) -- 0.7214 0.7959 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.17 0.01 0.00 -0.05 -0.01 -0.01 0.00 0.00 3 6 0.01 -0.17 0.01 0.00 0.05 -0.01 0.01 0.00 0.00 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.12 -0.07 -0.15 0.01 0.01 0.05 0.03 0.00 -0.02 7 1 -0.12 0.07 -0.15 0.01 -0.01 0.05 -0.03 0.00 0.02 8 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.05 -0.02 -0.04 -0.01 -0.03 0.00 0.01 0.01 11 6 -0.03 0.05 -0.02 -0.04 0.01 -0.03 0.00 0.01 -0.01 12 1 0.26 0.24 -0.10 0.47 0.15 -0.05 0.27 0.00 0.03 13 1 0.03 0.25 0.29 0.12 0.18 0.42 0.06 0.06 0.17 14 1 0.03 -0.25 0.29 0.12 -0.18 0.42 -0.06 0.06 -0.17 15 1 0.27 -0.24 -0.10 0.47 -0.15 -0.05 -0.27 0.00 -0.03 16 1 0.00 -0.07 0.07 0.00 0.04 -0.01 -0.16 -0.09 -0.20 17 1 0.05 -0.23 0.17 -0.01 0.08 -0.06 0.01 -0.46 0.13 18 1 0.05 0.22 0.17 -0.01 -0.08 -0.06 -0.01 -0.46 -0.13 19 1 0.00 0.07 0.07 0.00 -0.04 -0.01 0.16 -0.09 0.20 20 6 0.02 -0.07 0.05 -0.02 0.03 -0.03 0.09 -0.07 0.16 21 6 -0.02 0.18 -0.07 0.01 -0.07 0.03 -0.08 0.11 -0.18 22 6 -0.02 -0.18 -0.07 0.01 0.07 0.03 0.08 0.11 0.17 23 6 0.02 0.07 0.05 -0.02 -0.03 -0.03 -0.09 -0.07 -0.16 52 53 54 A A A Frequencies -- 1980.0902 2064.6133 3203.9581 Red. masses -- 12.7499 12.3288 1.0681 Frc consts -- 29.4528 30.9633 6.4600 IR Inten -- 656.0798 253.2296 14.9400 Raman Activ -- 21.6598 81.6260 53.2349 Depolar (P) -- 0.7500 0.1510 0.7499 Depolar (U) -- 0.8571 0.2623 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.51 0.15 0.20 0.54 0.12 0.00 0.00 0.00 2 6 -0.02 -0.06 -0.02 -0.04 -0.05 -0.02 0.00 0.00 0.00 3 6 0.02 -0.06 0.02 -0.04 0.05 -0.02 0.00 0.00 0.00 4 6 -0.24 0.51 -0.15 0.20 -0.54 0.12 0.00 0.00 0.00 5 8 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 6 1 0.06 0.09 0.05 0.08 0.13 0.03 0.00 0.00 0.00 7 1 -0.06 0.09 -0.05 0.08 -0.13 0.03 0.00 0.00 0.00 8 8 -0.14 -0.34 -0.08 -0.12 -0.31 -0.07 0.00 0.00 0.00 9 8 0.14 -0.34 0.08 -0.12 0.31 -0.07 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 12 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.06 0.19 13 1 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.58 0.20 -0.28 14 1 0.01 0.01 0.01 0.01 0.02 0.00 -0.58 0.20 0.28 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.06 -0.19 16 1 0.05 0.00 0.00 0.04 0.01 0.00 0.00 -0.02 0.00 17 1 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 19 1 -0.05 0.00 0.00 0.04 -0.01 0.00 0.00 -0.02 0.00 20 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 6 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3223.0983 3245.7417 3268.1291 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5140 6.7915 6.9139 IR Inten -- 28.1818 8.5102 26.9948 Raman Activ -- 207.1848 32.5695 78.9446 Depolar (P) -- 0.1381 0.7500 0.7167 Depolar (U) -- 0.2426 0.8571 0.8350 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 7 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.03 0.00 0.01 -0.01 -0.06 0.02 -0.01 -0.06 11 6 -0.04 0.02 0.00 -0.02 -0.01 0.06 0.02 0.01 -0.06 12 1 -0.03 0.09 0.26 -0.03 0.23 0.63 -0.03 0.23 0.62 13 1 0.56 0.19 -0.27 -0.16 -0.06 0.06 -0.23 -0.09 0.10 14 1 0.55 -0.19 -0.27 0.17 -0.07 -0.06 -0.23 0.09 0.10 15 1 -0.03 -0.09 0.26 0.03 0.24 -0.64 -0.03 -0.23 0.60 16 1 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3351.6903 3355.9527 3369.9944 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1927 7.2223 7.3135 IR Inten -- 0.5901 0.6209 5.4207 Raman Activ -- 18.1951 97.9519 28.3544 Depolar (P) -- 0.7500 0.5656 0.7499 Depolar (U) -- 0.8571 0.7225 0.8571 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 7 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 16 1 0.08 0.54 -0.04 0.10 0.64 -0.05 0.07 0.43 -0.04 17 1 -0.22 -0.22 -0.31 -0.14 -0.14 -0.19 0.28 0.27 0.40 18 1 0.22 -0.22 0.31 -0.14 0.14 -0.19 -0.28 0.27 -0.39 19 1 -0.08 0.54 0.04 0.10 -0.64 -0.05 -0.07 0.43 0.04 20 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.04 0.01 21 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.04 22 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.04 23 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.04 -0.01 61 62 63 A A A Frequencies -- 3384.8286 3454.8344 3473.2139 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4110 7.6700 7.8209 IR Inten -- 3.2173 0.5695 2.0904 Raman Activ -- 150.3299 43.0092 76.3360 Depolar (P) -- 0.1575 0.7497 0.1334 Depolar (U) -- 0.2722 0.8569 0.2354 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 0.03 -0.04 0.04 -0.02 0.04 -0.04 3 6 0.00 0.00 0.00 -0.03 -0.04 -0.04 -0.02 -0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.27 0.41 -0.48 0.28 -0.43 0.50 7 1 0.00 0.00 0.00 0.28 0.43 0.50 0.27 0.42 0.48 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 16 1 0.04 0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 17 1 0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 20 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.499432016.365742683.46115 X 0.99983 0.00001 0.01856 Y -0.00001 1.00000 0.00000 Z -0.01856 0.00000 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05934 0.04296 0.03228 Rotational constants (GHZ): 1.23655 0.89505 0.67254 1 imaginary frequencies ignored. Zero-point vibrational energy 513193.7 (Joules/Mol) 122.65625 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.43 204.43 219.43 275.84 288.49 (Kelvin) 375.12 378.39 583.00 630.76 708.15 855.11 889.82 915.32 934.62 984.93 1150.66 1174.03 1197.11 1215.16 1240.46 1276.08 1341.18 1370.98 1382.62 1384.16 1458.91 1543.19 1544.57 1590.60 1611.35 1652.29 1675.39 1679.32 1700.39 1706.39 1873.05 1885.53 1906.23 1988.36 2030.99 2057.51 2096.31 2183.03 2205.91 2228.97 2311.56 2378.63 2390.44 2424.66 2477.18 2848.90 2970.51 4609.78 4637.31 4669.89 4702.10 4822.33 4828.46 4848.66 4870.01 4970.73 4997.17 Zero-point correction= 0.195465 (Hartree/Particle) Thermal correction to Energy= 0.204891 Thermal correction to Enthalpy= 0.205835 Thermal correction to Gibbs Free Energy= 0.160236 Sum of electronic and zero-point Energies= -605.414903 Sum of electronic and thermal Energies= -605.405477 Sum of electronic and thermal Enthalpies= -605.404533 Sum of electronic and thermal Free Energies= -605.450132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.571 36.965 95.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.794 31.003 24.086 Vibration 1 0.597 1.971 4.301 Vibration 2 0.616 1.911 2.776 Vibration 3 0.619 1.900 2.641 Vibration 4 0.634 1.851 2.211 Vibration 5 0.638 1.839 2.128 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.460 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.197929D-73 -73.703491 -169.708561 Total V=0 0.159976D+17 16.204054 37.311214 Vib (Bot) 0.210675D-87 -87.676388 -201.882344 Vib (Bot) 1 0.317825D+01 0.502188 1.156331 Vib (Bot) 2 0.143025D+01 0.155412 0.357850 Vib (Bot) 3 0.132857D+01 0.123383 0.284100 Vib (Bot) 4 0.104327D+01 0.018396 0.042358 Vib (Bot) 5 0.994241D+00 -0.002509 -0.005776 Vib (Bot) 6 0.744706D+00 -0.128015 -0.294766 Vib (Bot) 7 0.737457D+00 -0.132264 -0.304548 Vib (Bot) 8 0.438187D+00 -0.358341 -0.825110 Vib (Bot) 9 0.394821D+00 -0.403599 -0.929322 Vib (Bot) 10 0.336230D+00 -0.473364 -1.089961 Vib (Bot) 11 0.252703D+00 -0.597390 -1.375542 Vib (Bot) 12 0.236848D+00 -0.625531 -1.440338 Vib (V=0) 0.170278D+03 2.231158 5.137431 Vib (V=0) 1 0.371734D+01 0.570232 1.313009 Vib (V=0) 2 0.201513D+01 0.304303 0.700684 Vib (V=0) 3 0.191954D+01 0.283197 0.652084 Vib (V=0) 4 0.165690D+01 0.219295 0.504946 Vib (V=0) 5 0.161289D+01 0.207604 0.478025 Vib (V=0) 6 0.139699D+01 0.145193 0.334318 Vib (V=0) 7 0.139098D+01 0.143320 0.330007 Vib (V=0) 8 0.116484D+01 0.066265 0.152581 Vib (V=0) 9 0.113709D+01 0.055795 0.128473 Vib (V=0) 10 0.110254D+01 0.042393 0.097614 Vib (V=0) 11 0.106023D+01 0.025400 0.058487 Vib (V=0) 12 0.105326D+01 0.022536 0.051890 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100596D+07 6.002581 13.821453 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017770 -0.000033508 -0.000036215 2 6 -0.000027104 0.000027406 0.000025669 3 6 0.000025015 -0.000006381 -0.000025973 4 6 -0.000021550 0.000041991 -0.000008368 5 8 0.000042731 -0.000004236 0.000051140 6 1 0.000023420 0.000004082 -0.000031691 7 1 -0.000031984 -0.000000721 0.000034671 8 8 0.000010053 -0.000028249 0.000005517 9 8 0.000012480 0.000023632 -0.000000388 10 6 0.000024666 0.000002621 0.000018252 11 6 -0.000030036 0.000012377 -0.000009670 12 1 -0.000011310 -0.000008400 -0.000018336 13 1 0.000003140 -0.000021336 -0.000002646 14 1 0.000014884 0.000008334 0.000005845 15 1 0.000018139 0.000005833 0.000024545 16 1 -0.000001308 0.000011241 -0.000006251 17 1 0.000001713 -0.000002580 -0.000011229 18 1 0.000002971 -0.000012291 -0.000004397 19 1 -0.000016350 -0.000004694 0.000012068 20 6 -0.000041741 0.000029716 -0.000037616 21 6 0.000013335 -0.000041291 0.000019496 22 6 -0.000002794 0.000010331 0.000017929 23 6 0.000009400 -0.000013877 -0.000022351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051140 RMS 0.000021286 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045015 RMS 0.000010603 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 --- -0.04130 0.00091 0.00324 0.00724 0.00996 Eigenvalues --- 0.01155 0.01266 0.01529 0.01828 0.01860 Eigenvalues --- 0.01945 0.02215 0.02245 0.02443 0.03202 Eigenvalues --- 0.03274 0.03296 0.03833 0.04093 0.04618 Eigenvalues --- 0.04736 0.04798 0.05188 0.05406 0.05445 Eigenvalues --- 0.05645 0.06754 0.06776 0.07683 0.08460 Eigenvalues --- 0.08460 0.10538 0.12533 0.13746 0.14160 Eigenvalues --- 0.15184 0.15687 0.17252 0.19615 0.23253 Eigenvalues --- 0.23858 0.25356 0.26514 0.28043 0.30633 Eigenvalues --- 0.33517 0.33561 0.35904 0.36405 0.36665 Eigenvalues --- 0.36945 0.37237 0.39751 0.39785 0.39792 Eigenvalues --- 0.40087 0.40127 0.40262 0.47045 0.47890 Eigenvalues --- 0.50967 1.01387 1.02658 Eigenvectors required to have negative eigenvalues: R9 R6 D99 D88 D12 1 -0.53113 -0.53107 -0.13855 0.13851 -0.13289 D10 D78 D66 D96 D87 1 0.13282 -0.13003 0.13002 -0.12562 0.12557 Angle between quadratic step and forces= 75.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042794 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79827 0.00000 0.00000 -0.00002 -0.00002 2.79825 R2 2.63448 0.00000 0.00000 0.00002 0.00002 2.63450 R3 2.25206 -0.00002 0.00000 -0.00001 -0.00001 2.25205 R4 2.58922 -0.00001 0.00000 0.00004 0.00004 2.58926 R5 2.01266 0.00001 0.00000 0.00005 0.00005 2.01271 R6 4.21575 0.00000 0.00000 0.00020 0.00020 4.21595 R7 2.79826 0.00001 0.00000 0.00000 0.00000 2.79825 R8 2.01275 -0.00001 0.00000 -0.00004 -0.00004 2.01271 R9 4.21612 0.00000 0.00000 -0.00017 -0.00017 4.21595 R10 2.63454 -0.00001 0.00000 -0.00004 -0.00004 2.63450 R11 2.25206 -0.00002 0.00000 -0.00001 -0.00001 2.25205 R12 4.35882 0.00001 0.00000 0.00142 0.00142 4.36024 R13 4.36148 -0.00001 0.00000 -0.00124 -0.00124 4.36024 R14 2.94826 0.00004 0.00000 0.00005 0.00005 2.94831 R15 2.04401 0.00001 0.00000 0.00006 0.00006 2.04407 R16 2.05030 0.00000 0.00000 0.00002 0.00002 2.05031 R17 2.86804 0.00000 0.00000 -0.00001 -0.00001 2.86804 R18 2.05034 -0.00001 0.00000 -0.00002 -0.00002 2.05031 R19 2.04413 -0.00001 0.00000 -0.00006 -0.00006 2.04407 R20 2.86808 -0.00002 0.00000 -0.00004 -0.00004 2.86804 R21 2.02959 0.00001 0.00000 0.00002 0.00002 2.02961 R22 2.02616 -0.00001 0.00000 -0.00002 -0.00002 2.02614 R23 2.02613 0.00000 0.00000 0.00001 0.00001 2.02614 R24 2.02960 0.00000 0.00000 0.00001 0.00001 2.02961 R25 2.59027 0.00004 0.00000 0.00007 0.00007 2.59034 R26 2.63845 -0.00001 0.00000 -0.00003 -0.00003 2.63842 R27 2.59031 0.00000 0.00000 0.00003 0.00003 2.59034 A1 1.85201 0.00004 0.00000 0.00012 0.00012 1.85212 A2 2.29250 0.00001 0.00000 0.00002 0.00002 2.29252 A3 2.13863 -0.00004 0.00000 -0.00013 -0.00013 2.13850 A4 1.88806 -0.00002 0.00000 -0.00009 -0.00009 1.88798 A5 2.10315 0.00001 0.00000 -0.00008 -0.00008 2.10306 A6 1.64763 0.00001 0.00000 -0.00001 -0.00001 1.64762 A7 2.21560 0.00001 0.00000 -0.00006 -0.00006 2.21554 A8 1.87825 -0.00001 0.00000 -0.00004 -0.00004 1.87822 A9 1.55827 0.00000 0.00000 0.00053 0.00053 1.55880 A10 1.88799 -0.00001 0.00000 -0.00002 -0.00002 1.88798 A11 2.21542 0.00000 0.00000 0.00012 0.00012 2.21554 A12 1.87817 0.00001 0.00000 0.00005 0.00005 1.87822 A13 2.10299 0.00001 0.00000 0.00008 0.00008 2.10306 A14 1.64734 0.00000 0.00000 0.00028 0.00028 1.64762 A15 1.55948 -0.00001 0.00000 -0.00068 -0.00068 1.55880 A16 1.85203 0.00004 0.00000 0.00010 0.00010 1.85212 A17 2.29252 0.00000 0.00000 0.00000 0.00000 2.29252 A18 2.13859 -0.00004 0.00000 -0.00009 -0.00009 2.13850 A19 1.93240 -0.00005 0.00000 -0.00016 -0.00016 1.93225 A20 1.81571 -0.00001 0.00000 -0.00026 -0.00026 1.81545 A21 1.81513 0.00002 0.00000 0.00032 0.00032 1.81545 A22 1.93864 0.00000 0.00000 0.00000 0.00000 1.93864 A23 1.89836 0.00001 0.00000 0.00011 0.00011 1.89847 A24 1.96296 0.00000 0.00000 0.00004 0.00004 1.96300 A25 1.86338 -0.00001 0.00000 -0.00015 -0.00015 1.86323 A26 1.93116 0.00000 0.00000 0.00006 0.00006 1.93122 A27 1.86476 -0.00001 0.00000 -0.00007 -0.00007 1.86469 A28 1.89835 0.00001 0.00000 0.00012 0.00012 1.89847 A29 1.93860 0.00001 0.00000 0.00005 0.00005 1.93864 A30 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A31 1.86313 0.00000 0.00000 0.00010 0.00010 1.86323 A32 1.86478 -0.00001 0.00000 -0.00009 -0.00009 1.86469 A33 1.93139 -0.00001 0.00000 -0.00017 -0.00017 1.93122 A34 1.75236 -0.00001 0.00000 0.00005 0.00005 1.75241 A35 1.75248 0.00001 0.00000 -0.00007 -0.00007 1.75241 A36 1.63866 0.00001 0.00000 0.00014 0.00014 1.63880 A37 1.71720 0.00000 0.00000 -0.00001 -0.00001 1.71718 A38 1.70924 -0.00001 0.00000 -0.00013 -0.00013 1.70911 A39 2.03518 0.00000 0.00000 0.00001 0.00001 2.03519 A40 2.09686 -0.00001 0.00000 -0.00007 -0.00007 2.09679 A41 2.07989 0.00001 0.00000 0.00006 0.00006 2.07995 A42 2.09493 -0.00001 0.00000 -0.00003 -0.00003 2.09490 A43 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A44 2.07486 0.00001 0.00000 0.00004 0.00004 2.07489 A45 2.08561 0.00001 0.00000 0.00009 0.00009 2.08570 A46 2.09502 -0.00001 0.00000 -0.00012 -0.00012 2.09490 A47 2.07489 0.00000 0.00000 0.00001 0.00001 2.07489 A48 1.63882 0.00000 0.00000 -0.00002 -0.00002 1.63880 A49 1.71683 0.00001 0.00000 0.00035 0.00035 1.71718 A50 1.70925 0.00000 0.00000 -0.00014 -0.00014 1.70911 A51 2.03529 0.00000 0.00000 -0.00010 -0.00010 2.03519 A52 2.09672 0.00000 0.00000 0.00008 0.00008 2.09679 A53 2.08000 -0.00001 0.00000 -0.00005 -0.00005 2.07995 D1 -0.08716 -0.00001 0.00000 -0.00033 -0.00033 -0.08749 D2 -2.84601 0.00000 0.00000 0.00023 0.00023 -2.84578 D3 1.83561 -0.00001 0.00000 -0.00038 -0.00038 1.83523 D4 3.06512 0.00000 0.00000 -0.00031 -0.00031 3.06480 D5 0.30627 0.00000 0.00000 0.00024 0.00024 0.30651 D6 -1.29529 -0.00001 0.00000 -0.00037 -0.00037 -1.29567 D7 0.14620 0.00000 0.00000 0.00036 0.00036 0.14655 D8 -3.00491 0.00000 0.00000 0.00035 0.00035 -3.00456 D9 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D10 -2.72629 0.00000 0.00000 -0.00031 -0.00031 -2.72660 D11 1.76042 0.00001 0.00000 0.00050 0.00050 1.76091 D12 2.72704 -0.00001 0.00000 -0.00044 -0.00044 2.72660 D13 0.00091 -0.00001 0.00000 -0.00091 -0.00091 0.00000 D14 -1.79556 0.00000 0.00000 -0.00011 -0.00011 -1.79567 D15 -1.76113 -0.00001 0.00000 0.00022 0.00022 -1.76091 D16 1.79593 -0.00001 0.00000 -0.00025 -0.00025 1.79567 D17 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D18 -2.31046 -0.00001 0.00000 0.00039 0.00039 -2.31007 D19 1.29116 0.00000 0.00000 0.00106 0.00106 1.29222 D20 -0.65786 0.00001 0.00000 0.00070 0.00070 -0.65717 D21 -3.06430 0.00001 0.00000 -0.00028 -0.00028 -3.06459 D22 1.16582 0.00001 0.00000 -0.00032 -0.00032 1.16551 D23 -0.94943 0.00000 0.00000 -0.00035 -0.00035 -0.94978 D24 -1.13302 0.00000 0.00000 -0.00039 -0.00039 -1.13340 D25 3.09711 0.00000 0.00000 -0.00042 -0.00042 3.09669 D26 0.98185 -0.00001 0.00000 -0.00045 -0.00045 0.98140 D27 1.11507 0.00001 0.00000 -0.00024 -0.00024 1.11482 D28 -0.93799 0.00000 0.00000 -0.00028 -0.00028 -0.93827 D29 -3.05325 0.00000 0.00000 -0.00031 -0.00031 -3.05356 D30 0.08743 0.00000 0.00000 0.00006 0.00006 0.08749 D31 -3.06498 0.00001 0.00000 0.00018 0.00018 -3.06480 D32 2.84527 0.00000 0.00000 0.00051 0.00051 2.84578 D33 -0.30714 0.00001 0.00000 0.00063 0.00063 -0.30651 D34 -1.83513 -0.00001 0.00000 -0.00010 -0.00010 -1.83523 D35 1.29565 -0.00001 0.00000 0.00002 0.00002 1.29567 D36 -1.29336 0.00000 0.00000 0.00114 0.00114 -1.29222 D37 2.30944 0.00000 0.00000 0.00063 0.00063 2.31007 D38 0.65647 0.00001 0.00000 0.00070 0.00070 0.65717 D39 1.13388 0.00000 0.00000 -0.00047 -0.00047 1.13340 D40 -3.09617 0.00000 0.00000 -0.00052 -0.00052 -3.09669 D41 -0.98088 0.00000 0.00000 -0.00052 -0.00052 -0.98140 D42 3.06496 -0.00001 0.00000 -0.00038 -0.00038 3.06459 D43 -1.16508 -0.00001 0.00000 -0.00043 -0.00043 -1.16551 D44 0.95021 -0.00002 0.00000 -0.00043 -0.00043 0.94978 D45 -1.11447 0.00000 0.00000 -0.00035 -0.00035 -1.11482 D46 0.93867 0.00000 0.00000 -0.00040 -0.00040 0.93827 D47 3.05396 0.00000 0.00000 -0.00040 -0.00040 3.05356 D48 -0.14630 0.00000 0.00000 -0.00026 -0.00026 -0.14655 D49 3.00493 -0.00001 0.00000 -0.00037 -0.00037 3.00456 D50 0.33105 -0.00001 0.00000 -0.00127 -0.00127 0.32978 D51 -0.32847 -0.00001 0.00000 -0.00131 -0.00131 -0.32978 D52 2.04499 0.00000 0.00000 0.00079 0.00079 2.04578 D53 -0.00057 -0.00001 0.00000 0.00057 0.00057 0.00000 D54 -2.17614 0.00000 0.00000 0.00076 0.00076 -2.17538 D55 -0.00090 0.00000 0.00000 0.00090 0.00090 0.00000 D56 -2.04645 -0.00001 0.00000 0.00068 0.00068 -2.04578 D57 2.06116 0.00000 0.00000 0.00087 0.00087 2.06203 D58 -2.06292 0.00001 0.00000 0.00089 0.00089 -2.06203 D59 2.17471 -0.00001 0.00000 0.00067 0.00067 2.17538 D60 -0.00086 0.00000 0.00000 0.00086 0.00086 0.00000 D61 1.57295 0.00000 0.00000 0.00080 0.00080 1.57375 D62 -2.64311 0.00001 0.00000 0.00084 0.00084 -2.64227 D63 -0.62017 0.00000 0.00000 0.00071 0.00071 -0.61946 D64 -1.20586 0.00001 0.00000 -0.00052 -0.00052 -1.20639 D65 -2.97524 0.00000 0.00000 -0.00089 -0.00089 -2.97613 D66 0.56577 0.00000 0.00000 -0.00068 -0.00068 0.56509 D67 0.97353 0.00001 0.00000 -0.00045 -0.00045 0.97307 D68 -0.79585 0.00000 0.00000 -0.00082 -0.00082 -0.79667 D69 2.74516 0.00000 0.00000 -0.00061 -0.00061 2.74455 D70 2.99560 0.00000 0.00000 -0.00063 -0.00063 2.99497 D71 1.22623 -0.00001 0.00000 -0.00100 -0.00100 1.22522 D72 -1.51595 -0.00001 0.00000 -0.00079 -0.00079 -1.51675 D73 -1.57456 0.00001 0.00000 0.00080 0.00080 -1.57375 D74 2.64169 -0.00001 0.00000 0.00057 0.00057 2.64226 D75 0.61876 0.00000 0.00000 0.00071 0.00071 0.61946 D76 1.20699 0.00000 0.00000 -0.00061 -0.00061 1.20639 D77 2.97668 0.00000 0.00000 -0.00055 -0.00055 2.97613 D78 -0.56456 0.00000 0.00000 -0.00053 -0.00053 -0.56509 D79 -2.99445 0.00000 0.00000 -0.00052 -0.00052 -2.99497 D80 -1.22476 0.00000 0.00000 -0.00046 -0.00046 -1.22522 D81 1.51718 0.00001 0.00000 -0.00044 -0.00044 1.51675 D82 -0.97254 0.00000 0.00000 -0.00054 -0.00054 -0.97307 D83 0.79715 0.00000 0.00000 -0.00048 -0.00048 0.79667 D84 -2.74409 0.00000 0.00000 -0.00046 -0.00046 -2.74455 D85 1.75887 0.00000 0.00000 -0.00015 -0.00015 1.75872 D86 -1.13086 0.00000 0.00000 -0.00019 -0.00019 -1.13105 D87 -2.79275 0.00000 0.00000 -0.00008 -0.00008 -2.79284 D88 0.60070 0.00000 0.00000 -0.00012 -0.00012 0.60058 D89 -0.06094 0.00000 0.00000 -0.00007 -0.00007 -0.06102 D90 -2.95067 0.00000 0.00000 -0.00011 -0.00011 -2.95078 D91 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D92 -2.89145 0.00000 0.00000 0.00033 0.00033 -2.89112 D93 2.89087 0.00000 0.00000 0.00025 0.00025 2.89112 D94 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D95 -1.75876 0.00000 0.00000 0.00004 0.00004 -1.75872 D96 2.79271 0.00000 0.00000 0.00013 0.00013 2.79284 D97 0.06066 0.00000 0.00000 0.00036 0.00036 0.06102 D98 1.13109 -0.00001 0.00000 -0.00005 -0.00005 1.13105 D99 -0.60063 0.00000 0.00000 0.00004 0.00004 -0.60058 D100 2.95051 0.00000 0.00000 0.00027 0.00027 2.95078 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001758 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-1.078936D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4808 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3941 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1917 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3702 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0651 -DE/DX = 0.0 ! ! R6 R(2,20) 2.2309 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4808 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0651 -DE/DX = 0.0 ! ! R9 R(3,23) 2.2311 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3941 -DE/DX = 0.0 ! ! R11 R(4,9) 1.1917 -DE/DX = 0.0 ! ! R12 R(6,15) 2.3066 -DE/DX = 0.0 ! ! R13 R(7,12) 2.308 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5602 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0816 -DE/DX = 0.0 ! ! R16 R(10,13) 1.085 -DE/DX = 0.0 ! ! R17 R(10,23) 1.5177 -DE/DX = 0.0 ! ! R18 R(11,14) 1.085 -DE/DX = 0.0 ! ! R19 R(11,15) 1.0817 -DE/DX = 0.0 ! ! R20 R(11,20) 1.5177 -DE/DX = 0.0 ! ! R21 R(16,20) 1.074 -DE/DX = 0.0 ! ! R22 R(17,21) 1.0722 -DE/DX = 0.0 ! ! R23 R(18,22) 1.0722 -DE/DX = 0.0 ! ! R24 R(19,23) 1.074 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3707 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3962 -DE/DX = 0.0 ! ! R27 R(22,23) 1.3707 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1121 -DE/DX = 0.0 ! ! A2 A(2,1,8) 131.3506 -DE/DX = 0.0 ! ! A3 A(5,1,8) 122.5345 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.178 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.5014 -DE/DX = 0.0 ! ! A6 A(1,2,20) 94.4022 -DE/DX = 0.0 ! ! A7 A(3,2,6) 126.9443 -DE/DX = 0.0 ! ! A8 A(3,2,20) 107.6161 -DE/DX = 0.0 ! ! A9 A(6,2,20) 89.2822 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.1741 -DE/DX = 0.0 ! ! A11 A(2,3,7) 126.934 -DE/DX = 0.0 ! ! A12 A(2,3,23) 107.611 -DE/DX = 0.0 ! ! A13 A(4,3,7) 120.4923 -DE/DX = 0.0 ! ! A14 A(4,3,23) 94.3855 -DE/DX = 0.0 ! ! A15 A(7,3,23) 89.3514 -DE/DX = 0.0 ! ! A16 A(3,4,5) 106.1134 -DE/DX = 0.0 ! ! A17 A(3,4,9) 131.3516 -DE/DX = 0.0 ! ! A18 A(5,4,9) 122.5322 -DE/DX = 0.0 ! ! A19 A(1,5,4) 110.7186 -DE/DX = 0.0 ! ! A20 A(2,6,15) 104.0326 -DE/DX = 0.0 ! ! A21 A(3,7,12) 103.9994 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0761 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.768 -DE/DX = 0.0 ! ! A24 A(11,10,23) 112.4695 -DE/DX = 0.0 ! ! A25 A(12,10,13) 106.7638 -DE/DX = 0.0 ! ! A26 A(12,10,23) 110.6475 -DE/DX = 0.0 ! ! A27 A(13,10,23) 106.8431 -DE/DX = 0.0 ! ! A28 A(10,11,14) 108.7676 -DE/DX = 0.0 ! ! A29 A(10,11,15) 111.0734 -DE/DX = 0.0 ! ! A30 A(10,11,20) 112.4717 -DE/DX = 0.0 ! ! A31 A(14,11,15) 106.7496 -DE/DX = 0.0 ! ! A32 A(14,11,20) 106.844 -DE/DX = 0.0 ! ! A33 A(15,11,20) 110.6606 -DE/DX = 0.0 ! ! A34 A(7,12,10) 100.4028 -DE/DX = 0.0 ! ! A35 A(6,15,11) 100.4097 -DE/DX = 0.0 ! ! A36 A(2,20,11) 93.8883 -DE/DX = 0.0 ! ! A37 A(2,20,16) 98.3882 -DE/DX = 0.0 ! ! A38 A(2,20,21) 97.9322 -DE/DX = 0.0 ! ! A39 A(11,20,16) 116.6074 -DE/DX = 0.0 ! ! A40 A(11,20,21) 120.1413 -DE/DX = 0.0 ! ! A41 A(16,20,21) 119.1687 -DE/DX = 0.0 ! ! A42 A(17,21,20) 120.0306 -DE/DX = 0.0 ! ! A43 A(17,21,22) 119.5016 -DE/DX = 0.0 ! ! A44 A(20,21,22) 118.8806 -DE/DX = 0.0 ! ! A45 A(18,22,21) 119.4966 -DE/DX = 0.0 ! ! A46 A(18,22,23) 120.0357 -DE/DX = 0.0 ! ! A47 A(21,22,23) 118.8822 -DE/DX = 0.0 ! ! A48 A(3,23,10) 93.8974 -DE/DX = 0.0 ! ! A49 A(3,23,19) 98.3673 -DE/DX = 0.0 ! ! A50 A(3,23,22) 97.9326 -DE/DX = 0.0 ! ! A51 A(10,23,19) 116.6134 -DE/DX = 0.0 ! ! A52 A(10,23,22) 120.133 -DE/DX = 0.0 ! ! A53 A(19,23,22) 119.1754 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -4.994 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -163.0641 -DE/DX = 0.0 ! ! D3 D(5,1,2,20) 105.1728 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 175.6183 -DE/DX = 0.0 ! ! D5 D(8,1,2,6) 17.5482 -DE/DX = 0.0 ! ! D6 D(8,1,2,20) -74.2148 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 8.3765 -DE/DX = 0.0 ! ! D8 D(8,1,5,4) -172.1688 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0094 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -156.205 -DE/DX = 0.0 ! ! D11 D(1,2,3,23) 100.8644 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 156.2479 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) 0.0523 -DE/DX = 0.0 ! ! D14 D(6,2,3,23) -102.8783 -DE/DX = 0.0 ! ! D15 D(20,2,3,4) -100.9054 -DE/DX = 0.0 ! ! D16 D(20,2,3,7) 102.899 -DE/DX = 0.0 ! ! D17 D(20,2,3,23) -0.0316 -DE/DX = 0.0 ! ! D18 D(1,2,6,15) -132.3797 -DE/DX = 0.0 ! ! D19 D(3,2,6,15) 73.978 -DE/DX = 0.0 ! ! D20 D(20,2,6,15) -37.6928 -DE/DX = 0.0 ! ! D21 D(1,2,20,11) -175.5716 -DE/DX = 0.0 ! ! D22 D(1,2,20,16) 66.7968 -DE/DX = 0.0 ! ! D23 D(1,2,20,21) -54.3985 -DE/DX = 0.0 ! ! D24 D(3,2,20,11) -64.9171 -DE/DX = 0.0 ! ! D25 D(3,2,20,16) 177.4514 -DE/DX = 0.0 ! ! D26 D(3,2,20,21) 56.256 -DE/DX = 0.0 ! ! D27 D(6,2,20,11) 63.8886 -DE/DX = 0.0 ! ! D28 D(6,2,20,16) -53.7429 -DE/DX = 0.0 ! ! D29 D(6,2,20,21) -174.9383 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) 5.0094 -DE/DX = 0.0 ! ! D31 D(2,3,4,9) -175.6106 -DE/DX = 0.0 ! ! D32 D(7,3,4,5) 163.022 -DE/DX = 0.0 ! ! D33 D(7,3,4,9) -17.5979 -DE/DX = 0.0 ! ! D34 D(23,3,4,5) -105.145 -DE/DX = 0.0 ! ! D35 D(23,3,4,9) 74.2351 -DE/DX = 0.0 ! ! D36 D(2,3,7,12) -74.1041 -DE/DX = 0.0 ! ! D37 D(4,3,7,12) 132.3211 -DE/DX = 0.0 ! ! D38 D(23,3,7,12) 37.613 -DE/DX = 0.0 ! ! D39 D(2,3,23,10) 64.9663 -DE/DX = 0.0 ! ! D40 D(2,3,23,19) -177.3974 -DE/DX = 0.0 ! ! D41 D(2,3,23,22) -56.2002 -DE/DX = 0.0 ! ! D42 D(4,3,23,10) 175.6095 -DE/DX = 0.0 ! ! D43 D(4,3,23,19) -66.7542 -DE/DX = 0.0 ! ! D44 D(4,3,23,22) 54.443 -DE/DX = 0.0 ! ! D45 D(7,3,23,10) -63.8547 -DE/DX = 0.0 ! ! D46 D(7,3,23,19) 53.7816 -DE/DX = 0.0 ! ! D47 D(7,3,23,22) 174.9788 -DE/DX = 0.0 ! ! D48 D(3,4,5,1) -8.3822 -DE/DX = 0.0 ! ! D49 D(9,4,5,1) 172.1698 -DE/DX = 0.0 ! ! D50 D(2,6,15,11) 18.9679 -DE/DX = 0.0 ! ! D51 D(3,7,12,10) -18.8199 -DE/DX = 0.0 ! ! D52 D(12,10,11,14) 117.1692 -DE/DX = 0.0 ! ! D53 D(12,10,11,15) -0.0324 -DE/DX = 0.0 ! ! D54 D(12,10,11,20) -124.6836 -DE/DX = 0.0 ! ! D55 D(13,10,11,14) -0.0515 -DE/DX = 0.0 ! ! D56 D(13,10,11,15) -117.2531 -DE/DX = 0.0 ! ! D57 D(13,10,11,20) 118.0957 -DE/DX = 0.0 ! ! D58 D(23,10,11,14) -118.1965 -DE/DX = 0.0 ! ! D59 D(23,10,11,15) 124.6019 -DE/DX = 0.0 ! ! D60 D(23,10,11,20) -0.0493 -DE/DX = 0.0 ! ! D61 D(11,10,12,7) 90.1237 -DE/DX = 0.0 ! ! D62 D(13,10,12,7) -151.439 -DE/DX = 0.0 ! ! D63 D(23,10,12,7) -35.5332 -DE/DX = 0.0 ! ! D64 D(11,10,23,3) -69.0908 -DE/DX = 0.0 ! ! D65 D(11,10,23,19) -170.4686 -DE/DX = 0.0 ! ! D66 D(11,10,23,22) 32.4161 -DE/DX = 0.0 ! ! D67 D(12,10,23,3) 55.7789 -DE/DX = 0.0 ! ! D68 D(12,10,23,19) -45.5989 -DE/DX = 0.0 ! ! D69 D(12,10,23,22) 157.2859 -DE/DX = 0.0 ! ! D70 D(13,10,23,3) 171.6353 -DE/DX = 0.0 ! ! D71 D(13,10,23,19) 70.2576 -DE/DX = 0.0 ! ! D72 D(13,10,23,22) -86.8577 -DE/DX = 0.0 ! ! D73 D(10,11,15,6) -90.2154 -DE/DX = 0.0 ! ! D74 D(14,11,15,6) 151.3578 -DE/DX = 0.0 ! ! D75 D(20,11,15,6) 35.4521 -DE/DX = 0.0 ! ! D76 D(10,11,20,2) 69.1556 -DE/DX = 0.0 ! ! D77 D(10,11,20,16) 170.5511 -DE/DX = 0.0 ! ! D78 D(10,11,20,21) -32.3469 -DE/DX = 0.0 ! ! D79 D(14,11,20,2) -171.5693 -DE/DX = 0.0 ! ! D80 D(14,11,20,16) -70.1737 -DE/DX = 0.0 ! ! D81 D(14,11,20,21) 86.9283 -DE/DX = 0.0 ! ! D82 D(15,11,20,2) -55.7223 -DE/DX = 0.0 ! ! D83 D(15,11,20,16) 45.6732 -DE/DX = 0.0 ! ! D84 D(15,11,20,21) -157.2248 -DE/DX = 0.0 ! ! D85 D(2,20,21,17) 100.7758 -DE/DX = 0.0 ! ! D86 D(2,20,21,22) -64.7935 -DE/DX = 0.0 ! ! D87 D(11,20,21,17) -160.013 -DE/DX = 0.0 ! ! D88 D(11,20,21,22) 34.4177 -DE/DX = 0.0 ! ! D89 D(16,20,21,17) -3.4917 -DE/DX = 0.0 ! ! D90 D(16,20,21,22) -169.061 -DE/DX = 0.0 ! ! D91 D(17,21,22,18) -0.0122 -DE/DX = 0.0 ! ! D92 D(17,21,22,23) -165.6677 -DE/DX = 0.0 ! ! D93 D(20,21,22,18) 165.6347 -DE/DX = 0.0 ! ! D94 D(20,21,22,23) -0.0208 -DE/DX = 0.0 ! ! D95 D(18,22,23,3) -100.7694 -DE/DX = 0.0 ! ! D96 D(18,22,23,10) 160.0103 -DE/DX = 0.0 ! ! D97 D(18,22,23,19) 3.4757 -DE/DX = 0.0 ! ! D98 D(21,22,23,3) 64.8069 -DE/DX = 0.0 ! ! D99 D(21,22,23,10) -34.4133 -DE/DX = 0.0 ! ! D100 D(21,22,23,19) 169.052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RHF|3-21G|C10H10O3|KR411|29-Oct-20 13|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| Title Card Required||0,1|C,1.4540775501,1.1472744004,-0.2177217478|C,0 .3452073102,0.6852860391,-1.0835656988|C,0.3454857051,-0.6848713394,-1 .0838773481|C,1.4547052335,-1.146704341,-0.2184100662|O,2.0004134054,0 .0002822513,0.3562595318|H,-0.0581995786,1.325512466,-1.8330409239|H,- 0.0570494176,-1.3247981672,-1.8341477627|O,1.8662067593,2.2404160178,0 .0177285241|O,1.8674663509,-2.239732658,0.0164397367|C,-2.3784560639,- 0.7810755769,-0.5250360479|C,-2.3786911145,0.7790749135,-0.5258323929| H,-2.3401616372,-1.1705505516,-1.5333961303|H,-3.3090608759,-1.1300686 759,-0.0899042637|H,-3.3098124259,1.1282306373,-0.0918840356|H,-2.3399 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File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 14:27:02 2013.